Electronic structure, dielectric response, and surface charge distribution of RGD (1FUV) peptide.

PubMed

Adhikari, Puja; Wen, Amy M; French, Roger H; Parsegian, V Adrian; Steinmetz, Nicole F; Podgornik, Rudolf; Ching, Wai-Yim

2014-07-08

Long and short range molecular interactions govern molecular recognition and self-assembly of biological macromolecules. Microscopic parameters in the theories of these molecular interactions are either phenomenological or need to be calculated within a microscopic theory. We report a unified methodology for the ab initio quantum mechanical (QM) calculation that yields all the microscopic parameters, namely the partial charges as well as the frequency-dependent dielectric response function, that can then be taken as input for macroscopic theories of electrostatic, polar, and van der Waals-London dispersion intermolecular forces. We apply this methodology to obtain the electronic structure of the cyclic tripeptide RGD-4C (1FUV). This ab initio unified methodology yields the relevant parameters entering the long range interactions of biological macromolecules, providing accurate data for the partial charge distribution and the frequency-dependent dielectric response function of this peptide. These microscopic parameters determine the range and strength of the intricate intermolecular interactions between potential docking sites of the RGD-4C ligand and its integrin receptor.

Ultralow chirp photonic crystal fiber Mach-Zehnder interferometer.

PubMed

Carvalho, William O F; Spadoti, Danilo H; Silvestre, Enrique; Beltran-Mejia, Felipe

2018-05-20

A photonic crystal fiber Mach-Zehnder interferometer design was optimized to obtain high performance and ultralow chirp. Two long-period gratings were used to excite the cladding modes, and the rich structure of the cladding was tailored to obtain a slightly chirped free spectral range, as required by the Telecommunication Standardization Sector of the International Telecommunication Union (ITU-T) Norm G.694.1. Finally, a fabrication tolerance analysis was performed. The advantages of the proposed device are an ultralow chirp, high bandwidth, and fabrication robustness tolerance.

Highly Strong and Elastic Graphene Fibres Prepared from Universal Graphene Oxide Precursors

PubMed Central

Huang, Guoji; Hou, Chengyi; Shao, Yuanlong; Wang, Hongzhi; Zhang, Qinghong; Li, Yaogang; Zhu, Meifang

2014-01-01

Graphene fibres are continuously prepared from universal graphene oxide precursors by a novel hydrogel-assisted spinning method. With assistance of a rolling process, meters of ribbon-like GFs, or GRs with improved conductivity, tensile strength, and a long-range ordered compact layer structure are successfully obtained. Furthermore, we refined our spinning process to obtained elastic GRs with a mixing microstructure and exceptional elasticity, which may provide a platform for electronic skins and wearable electronics, sensors, and energy devices. PMID:24576869

Preparation of Nanocomposite Plasmonic Films Made from Cellulose Nanocrystals or Mesoporous Silica Decorated with Unidirectionally Aligned Gold Nanorods.

PubMed

Campbell, Michael G; Liu, Qingkun; Sanders, Aric; Evans, Julian S; Smalyukh, Ivan I

2014-04-11

Using liquid crystalline self-assembly of cellulose nanocrystals, we achieve long-range alignment of anisotropic metal nanoparticles in colloidal nanocrystal dispersions that are then used to deposit thin structured films with ordering features highly dependent on the deposition method. These hybrid films are comprised of gold nanorods unidirectionally aligned in a matrix that can be made of ordered cellulose nanocrystals or silica nanostructures obtained by using cellulose-based nanostructures as a replica. The ensuing long-range alignment of gold nanorods in both cellulose-based and nanoporous silica films results in a polarization-sensitive surface plasmon resonance. The demonstrated device-scale bulk nanoparticle alignment may enable engineering of new material properties arising from combining the orientational ordering of host nanostructures and properties of the anisotropic plasmonic metal nanoparticles. Our approach may also allow for scalable fabrication of plasmonic polarizers and nanoporous silica structures with orientationally ordered anisotropic plasmonic nanoinclusions.

Long-range 1H-1H NMR correlation: extending connectivities to remote bonds via an intermediate heterospin.

PubMed

Parella, Teodor; Espinosa, Juan Félix

2008-05-01

An out-and-stay 2D proton-proton NMR correlation experiment is proposed to detect long-range proton-proton connectivities up to six and seven bonds away. The magnetization flow pathway is based on a consecutive, dual-step J(CH)-transfer mechanism and it allows one to trace out (1)H-(1)H connectivities between protons belonging to different spin systems. This novel experimental scheme will be particularly useful in cases when carbon resonances overlap, providing connectivity information that could not be obtained in a HMBC experiment. The success of the experiment is demonstrated in the structural studies of a wide variety of chemical compounds. 2008 John Wiley & Sons, Ltd.

Theoretical analysis of the structural phase transformation in the ZnO under high pressure

NASA Astrophysics Data System (ADS)

Verma, Saligram; Jain, Arvind; Nagarch, R. K.; Shah, S.; Kaurav, Netram

2018-05-01

We report a phenomenological model based calculation of pressure-induced structural phase transition and elastic properties of ZnO compound. Gibb's free energy is obtained as a function of pressure by applying an effective inter ionic interaction potential, which includes the long range Coulomb, van der Waals (vdW) interaction and the short-range repulsive interaction upto second-neighbor ions within the Hafemeister and Flygare approach. From the present study, we predict a structural phase transition from ZnS structure (B3) to NaCl structure (B1) at 8.5 GPa. The estimated value of the phase transition pressure (Pt) and the magnitude of the discontinuity in volume at the transition pressure are consistent as compared to the reported data. The variations of elastic constants with pressure follow a systematic trend identical to that observed in others compounds of ZnS type structure family.

Perfect mixing of immiscible macromolecules at fluid interfaces

NASA Astrophysics Data System (ADS)

Sheiko, Sergei S.; Zhou, Jing; Arnold, Jamie; Neugebauer, Dorota; Matyjaszewski, Krzysztof; Tsitsilianis, Constantinos; Tsukruk, Vladimir V.; Carrillo, Jan-Michael Y.; Dobrynin, Andrey V.; Rubinstein, Michael

2013-08-01

The difficulty of mixing chemically incompatible substances—in particular macromolecules and colloidal particles—is a canonical problem limiting advances in fields ranging from health care to materials engineering. Although the self-assembly of chemically different moieties has been demonstrated in coordination complexes, supramolecular structures, and colloidal lattices among other systems, the mechanisms of mixing largely rely on specific interfacing of chemically, physically or geometrically complementary objects. Here, by taking advantage of the steric repulsion between brush-like polymers tethered to surface-active species, we obtained long-range arrays of perfectly mixed macromolecules with a variety of polymer architectures and a wide range of chemistries without the need of encoding specific complementarity. The net repulsion arises from the significant increase in the conformational entropy of the brush-like polymers with increasing distance between adjacent macromolecules at fluid interfaces. This entropic-templating assembly strategy enables long-range patterning of thin films on sub-100 nm length scales.

T-Cell Receptors Binding Orientation over Peptide/MHC Class I Is Driven by Long-Range Interactions

PubMed Central

Ferber, Mathias; Zoete, Vincent; Michielin, Olivier

2012-01-01

Crystallographic data about T-Cell Receptor – peptide – major histocompatibility complex class I (TCRpMHC) interaction have revealed extremely diverse TCR binding modes triggering antigen recognition. Understanding the molecular basis that governs TCR orientation over pMHC is still a considerable challenge. We present a simplified rigid approach applied on all non-redundant TCRpMHC crystal structures available. The CHARMM force field in combination with the FACTS implicit solvation model is used to study the role of long-distance interactions between the TCR and pMHC. We demonstrate that the sum of the coulomb interactions and the electrostatic solvation energies is sufficient to identify two orientations corresponding to energetic minima at 0° and 180° from the native orientation. Interestingly, these results are shown to be robust upon small structural variations of the TCR such as changes induced by Molecular Dynamics simulations, suggesting that shape complementarity is not required to obtain a reliable signal. Accurate energy minima are also identified by confronting unbound TCR crystal structures to pMHC. Furthermore, we decompose the electrostatic energy into residue contributions to estimate their role in the overall orientation. Results show that most of the driving force leading to the formation of the complex is defined by CDR1,2/MHC interactions. This long-distance contribution appears to be independent from the binding process itself, since it is reliably identified without considering neither short-range energy terms nor CDR induced fit upon binding. Ultimately, we present an attempt to predict the TCR/pMHC binding mode for a TCR structure obtained by homology modeling. The simplicity of the approach and the absence of any fitted parameters make it also easily applicable to other types of macromolecular protein complexes. PMID:23251658

T-cell receptors binding orientation over peptide/MHC class I is driven by long-range interactions.

PubMed

Ferber, Mathias; Zoete, Vincent; Michielin, Olivier

2012-01-01

Crystallographic data about T-Cell Receptor - peptide - major histocompatibility complex class I (TCRpMHC) interaction have revealed extremely diverse TCR binding modes triggering antigen recognition. Understanding the molecular basis that governs TCR orientation over pMHC is still a considerable challenge. We present a simplified rigid approach applied on all non-redundant TCRpMHC crystal structures available. The CHARMM force field in combination with the FACTS implicit solvation model is used to study the role of long-distance interactions between the TCR and pMHC. We demonstrate that the sum of the coulomb interactions and the electrostatic solvation energies is sufficient to identify two orientations corresponding to energetic minima at 0° and 180° from the native orientation. Interestingly, these results are shown to be robust upon small structural variations of the TCR such as changes induced by Molecular Dynamics simulations, suggesting that shape complementarity is not required to obtain a reliable signal. Accurate energy minima are also identified by confronting unbound TCR crystal structures to pMHC. Furthermore, we decompose the electrostatic energy into residue contributions to estimate their role in the overall orientation. Results show that most of the driving force leading to the formation of the complex is defined by CDR1,2/MHC interactions. This long-distance contribution appears to be independent from the binding process itself, since it is reliably identified without considering neither short-range energy terms nor CDR induced fit upon binding. Ultimately, we present an attempt to predict the TCR/pMHC binding mode for a TCR structure obtained by homology modeling. The simplicity of the approach and the absence of any fitted parameters make it also easily applicable to other types of macromolecular protein complexes.

Solid-State NMR Studies Reveal Native-like β-Sheet Structures in Transthyretin Amyloid

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lim, Kwang Hun; Dasari, Anvesh K. R.; Hung, Ivan

Structural characterization of amyloid rich in cross-β structures is crucial for unraveling the molecular basis of protein misfolding and amyloid formation associated with a wide range of human disorders. Elucidation of the β-sheet structure in noncrystalline amyloid has, however, remained an enormous challenge. Here we report structural analyses of the β-sheet structure in a full-length transthyretin amyloid using solid-state NMR spectroscopy. Magic-angle-spinning (MAS) solid-state NMR was employed to investigate native-like β-sheet structures in the amyloid state using selective labeling schemes for more efficient solid-state NMR studies. Analyses of extensive long-range 13 C- 13 C correlation MAS spectra obtained with selectivelymore » 13 CO- and 13 Cα-labeled TTR reveal that the two main β-structures in the native state, the CBEF and DAGH β-sheets, remain intact after amyloid formation. The tertiary structural information would be of great use for examining the quaternary structure of TTR amyloid.« less

Solid-State NMR Studies Reveal Native-like β-Sheet Structures in Transthyretin Amyloid

DOE PAGES

Lim, Kwang Hun; Dasari, Anvesh K. R.; Hung, Ivan; ...

2016-09-02

Structural characterization of amyloid rich in cross-β structures is crucial for unraveling the molecular basis of protein misfolding and amyloid formation associated with a wide range of human disorders. Elucidation of the β-sheet structure in noncrystalline amyloid has, however, remained an enormous challenge. Here we report structural analyses of the β-sheet structure in a full-length transthyretin amyloid using solid-state NMR spectroscopy. Magic-angle-spinning (MAS) solid-state NMR was employed to investigate native-like β-sheet structures in the amyloid state using selective labeling schemes for more efficient solid-state NMR studies. Analyses of extensive long-range 13 C- 13 C correlation MAS spectra obtained with selectivelymore » 13 CO- and 13 Cα-labeled TTR reveal that the two main β-structures in the native state, the CBEF and DAGH β-sheets, remain intact after amyloid formation. The tertiary structural information would be of great use for examining the quaternary structure of TTR amyloid.« less

Spectral and photoelectric characteristics of the gamma irradiated intrinsic oxide-ІnSe heterostructures obtained under different conditions

NASA Astrophysics Data System (ADS)

Sydor, O. M.

2016-09-01

The investigations of photoelectric characteristics and photoresponce spectral dependences were carried out for intrinsic oxide-InSe heterostructures (HSs) and their changes induced by bremsstrahlung γ-quanta with an energy of 1-34 MeV at fluences of 1012-1015 cm-2. The thermal oxidation of the p-InSe:Cd substrates was carried out at a temperature of 420 °С. For three selected groups of samples the duration of the process was 15 min, 60 min, and 96 h. At a short-term oxidation (15 and 60 min) a layer of In2O3 appears. The only difference between the samples of these two groups is a higher photosensitivity in the range of energy 1.25-2.8 eV of the HSs obtained after the 60 min oxidation. At the long-term oxidation the photoresponce spectra η(hν) of the obtained HSs are characterized with a sharp short-wavelength decrease at hν≅2.0 eV. It is established that the intrinsic oxide films act as transparent barrier electrodes in the corresponding HSs and are low-sensitive to γ-irradiation in the all range of fluences. The shape of the photoresponce spectra for all the gamma irradiated HSs remains practically the same. However, it was found: (i) some decrease of photosensitivity at the long-wavelength edge, (ii) decreasing the width of η(hν) at half-height, (iii) the appearance of the exciton peak, (iv) the improvement of a slope of the low-energy edge of the photoresponce spectra with increasing irradiation dose whereas at the maximum fluence this parameter decreases, and (v) the slight extension of the spectral sensitivity to the short-wavelength range for the structures obtained after oxidation for 96 h. The photoelectric parameters of the intrinsic oxide-p-InSe HSs, open circuit voltage Voc, short-circuit current Jsc, current SIλmax and voltage SVλmax sensitivities become only improved after irradiation with the fluences 1012-1013 cm-2. At the maximum fluence a small decreasing of the values of Voc and Jsc was detected except for the structures obtained after oxidation for 15 min. An increase of the SIλmax and SVλmax sensitivities in comparison with the initial value were found for all the HSs even at the maximum fluence except for the structures obtained by a long-term oxidation.

The Layered Structure of The Universe

NASA Astrophysics Data System (ADS)

Kursunoglu, Behram N.

2003-06-01

It has now become a habit for the cosmologists to introduce attraction or repulsion generating substances to describe the observed cosmological behavior of matter. Examples are dark energy to provide repulsive force to cause increasing acceleration accompanying the expansion of the universe, quintessence providing repulsive force. In this paper we believe that what is needed in the final analysis is attraction and repulsion. We show here that universe can be conceived to consist of attractive and repulsive layers of matter expanding with increasing acceleration. The generalized theory of gravitation as developed originally by Einstein and Schrödinger as a non-symmetric theory was modified by this author using Bianchi-Einstein Identities yielding coupling between the field and electric charge as well as between the field and magnetic charge, and there appears a fundamental length parameter ro where quintessence constitute magnetic repulsive layers while dark energy and all other kinds of names invented by cosmologists refer to attractive electric layers. This layered structure of the universe resembles the layered structure of the elementary particle predicted by this theory decades ago (1, 3, and 6). This implies a layer Doughnut structure of the universe. We have therefore, obtained a unification of the structure of the universe and the structure of elementary particles. Overall the forces consist of long range attractive, long range repulsive, short-range attractive, and short-range repulsive variety. We further discovered the existence of space oscillations whose roles in the expansion of the universe with increasing acceleration and further the impact in the propagation of the gravitational waves can be expected to play a role in their observation.

Local Crystal Structure of Antiferroelectric Bi2Mn4/3Ni2/3O6 in Commensurate and Incommensurate Phases Described by Pair Distribution Function (PDF) and Reverse Monte Carlo (RMC) Modeling.

PubMed

Szczecinski, Robert J; Chong, Samantha Y; Chater, Philip A; Hughes, Helen; Tucker, Matthew G; Claridge, John B; Rosseinsky, Matthew J

2014-04-08

The functional properties of materials can arise from local structural features that are not well determined or described by crystallographic methods based on long-range average structural models. The room temperature (RT) structure of the Bi perovskite Bi 2 Mn 4/3 Ni 2/3 O 6 has previously been modeled as a locally polar structure where polarization is suppressed by a long-range incommensurate antiferroelectric modulation. In this study we investigate the short-range local structure of Bi 2 Mn 4/3 Ni 2/3 O 6 , determined through reverse Monte Carlo (RMC) modeling of neutron total scattering data, and compare the results with the long-range incommensurate structure description. While the incommensurate structure has equivalent B site environments for Mn and Ni, the local structure displays a significantly Jahn-Teller distorted environment for Mn 3+ . The local structure displays the rock-salt-type Mn/Ni ordering of the related Bi 2 MnNiO 6 high pressure phase, as opposed to Mn/Ni clustering observed in the long-range average incommensurate model. RMC modeling reveals short-range ferroelectric correlations between Bi 3+ cations, giving rise to polar regions that are quantified for the first time as existing within a distance of approximately 12 Å. These local correlations persist in the commensurate high temperature (HT) phase, where the long-range average structure is nonpolar. The local structure thus provides information about cation ordering and B site structural flexibility that may stabilize Bi 3+ on the A site of the perovskite structure and reveals the extent of the local polar regions created by this cation.

Phase diagram of the quantum Ising model with long-range interactions on an infinite-cylinder triangular lattice

NASA Astrophysics Data System (ADS)

Saadatmand, S. N.; Bartlett, S. D.; McCulloch, I. P.

2018-04-01

Obtaining quantitative ground-state behavior for geometrically-frustrated quantum magnets with long-range interactions is challenging for numerical methods. Here, we demonstrate that the ground states of these systems on two-dimensional lattices can be efficiently obtained using state-of-the-art translation-invariant variants of matrix product states and density-matrix renormalization-group algorithms. We use these methods to calculate the fully-quantitative ground-state phase diagram of the long-range interacting triangular Ising model with a transverse field on six-leg infinite-length cylinders and scrutinize the properties of the detected phases. We compare these results with those of the corresponding nearest neighbor model. Our results suggest that, for such long-range Hamiltonians, the long-range quantum fluctuations always lead to long-range correlations, where correlators exhibit power-law decays instead of the conventional exponential drops observed for short-range correlated gapped phases. Our results are relevant for comparisons with recent ion-trap quantum simulator experiments that demonstrate highly-controllable long-range spin couplings for several hundred ions.

Electronic Structure, Dielectric Response, and Surface Charge Distribution of RGD (1FUV) Peptide

PubMed Central

Adhikari, Puja; Wen, Amy M.; French, Roger H.; Parsegian, V. Adrian; Steinmetz, Nicole F.; Podgornik, Rudolf; Ching, Wai-Yim

2014-01-01

Long and short range molecular interactions govern molecular recognition and self-assembly of biological macromolecules. Microscopic parameters in the theories of these molecular interactions are either phenomenological or need to be calculated within a microscopic theory. We report a unified methodology for the ab initio quantum mechanical (QM) calculation that yields all the microscopic parameters, namely the partial charges as well as the frequency-dependent dielectric response function, that can then be taken as input for macroscopic theories of electrostatic, polar, and van der Waals-London dispersion intermolecular forces. We apply this methodology to obtain the electronic structure of the cyclic tripeptide RGD-4C (1FUV). This ab initio unified methodology yields the relevant parameters entering the long range interactions of biological macromolecules, providing accurate data for the partial charge distribution and the frequency-dependent dielectric response function of this peptide. These microscopic parameters determine the range and strength of the intricate intermolecular interactions between potential docking sites of the RGD-4C ligand and its integrin receptor. PMID:25001596

Solute–solute correlations responsible for the prepeak in structure factors of undercooled Al-rich liquids: A molecular dynamics study

DOE PAGES

Zhang, Feng; Sun, Yang; Ye, Zhuo; ...

2015-05-06

In this study, we have performed molecular dynamics simulations on a typical Al-based alloy Al 90Sm 10. The short-range and medium-range correlations of the system are reliably produced by ab initio calculations, whereas the long-range correlations are obtained with the assistance of a semi-empirical potential well-fitted to ab initio data. Our calculations show that a prepeak in the structure factor of this system emerges well above the melting temperature, and the intensity of the prepeak increases with increasing undercooling of the liquid. These results are in agreement with x-ray diffraction experiments. The interplay between the short-range order of the systemmore » originating from the large affinity between Al and Sm atoms, and the intrinsic repulsion between Sm atoms gives rise to a stronger correlation in the second peak than the first peak in the Sm–Sm partial pair correlation function (PPCF), which in turn produces the prepeak in the structure factor.« less

Unified Deep Learning Architecture for Modeling Biology Sequence.

PubMed

Wu, Hongjie; Cao, Chengyuan; Xia, Xiaoyan; Lu, Qiang

2017-10-09

Prediction of the spatial structure or function of biological macromolecules based on their sequence remains an important challenge in bioinformatics. When modeling biological sequences using traditional sequencing models, characteristics, such as long-range interactions between basic units, the complicated and variable output of labeled structures, and the variable length of biological sequences, usually lead to different solutions on a case-by-case basis. This study proposed the use of bidirectional recurrent neural networks based on long short-term memory or a gated recurrent unit to capture long-range interactions by designing the optional reshape operator to adapt to the diversity of the output labels and implementing a training algorithm to support the training of sequence models capable of processing variable-length sequences. Additionally, the merge and pooling operators enhanced the ability to capture short-range interactions between basic units of biological sequences. The proposed deep-learning model and its training algorithm might be capable of solving currently known biological sequence-modeling problems through the use of a unified framework. We validated our model on one of the most difficult biological sequence-modeling problems currently known, with our results indicating the ability of the model to obtain predictions of protein residue interactions that exceeded the accuracy of current popular approaches by 10% based on multiple benchmarks.

Short-time dynamics of lysozyme solutions with competing short-range attraction and long-range repulsion: Experiment and theory

NASA Astrophysics Data System (ADS)

Riest, Jonas; Nägele, Gerhard; Liu, Yun; Wagner, Norman J.; Godfrin, P. Douglas

2018-02-01

Recently, atypical static features of microstructural ordering in low-salinity lysozyme protein solutions have been extensively explored experimentally and explained theoretically based on a short-range attractive plus long-range repulsive (SALR) interaction potential. However, the protein dynamics and the relationship to the atypical SALR structure remain to be demonstrated. Here, the applicability of semi-analytic theoretical methods predicting diffusion properties and viscosity in isotropic particle suspensions to low-salinity lysozyme protein solutions is tested. Using the interaction potential parameters previously obtained from static structure factor measurements, our results of Monte Carlo simulations representing seven experimental lysoyzme samples indicate that they exist either in dispersed fluid or random percolated states. The self-consistent Zerah-Hansen scheme is used to describe the static structure factor, S(q), which is the input to our calculation schemes for the short-time hydrodynamic function, H(q), and the zero-frequency viscosity η. The schemes account for hydrodynamic interactions included on an approximate level. Theoretical predictions for H(q) as a function of the wavenumber q quantitatively agree with experimental results at small protein concentrations obtained using neutron spin echo measurements. At higher concentrations, qualitative agreement is preserved although the calculated hydrodynamic functions are overestimated. We attribute the differences for higher concentrations and lower temperatures to translational-rotational diffusion coupling induced by the shape and interaction anisotropy of particles and clusters, patchiness of the lysozyme particle surfaces, and the intra-cluster dynamics, features not included in our simple globular particle model. The theoretical results for the solution viscosity, η, are in qualitative agreement with our experimental data even at higher concentrations. We demonstrate that semi-quantitative predictions of diffusion properties and viscosity of solutions of globular proteins are possible given only the equilibrium structure factor of proteins. Furthermore, we explore the effects of changing the attraction strength on H(q) and η.

Modeling helical proteins using residual dipolar couplings, sparse long-range distance constraints and a simple residue-based force field

PubMed Central

Eggimann, Becky L.; Vostrikov, Vitaly V.; Veglia, Gianluigi; Siepmann, J. Ilja

2013-01-01

We present a fast and simple protocol to obtain moderate-resolution backbone structures of helical proteins. This approach utilizes a combination of sparse backbone NMR data (residual dipolar couplings and paramagnetic relaxation enhancements) or EPR data with a residue-based force field and Monte Carlo/simulated annealing protocol to explore the folding energy landscape of helical proteins. By using only backbone NMR data, which are relatively easy to collect and analyze, and strategically placed spin relaxation probes, we show that it is possible to obtain protein structures with correct helical topology and backbone RMS deviations well below 4 Å. This approach offers promising alternatives for the structural determination of proteins in which nuclear Overha-user effect data are difficult or impossible to assign and produces initial models that will speed up the high-resolution structure determination by NMR spectroscopy. PMID:24639619

Anisotropic piezoresistivity characteristics of aligned carbon nanotube-polymer nanocomposites

NASA Astrophysics Data System (ADS)

Sengezer, Engin C.; Seidel, Gary D.; Bodnar, Robert J.

2017-09-01

Dielectrophoresis under the application of AC electric fields is one of the primary fabrication techniques for obtaining aligned carbon nanotube (CNT)-polymer nanocomposites, and is used here to generate long range alignment of CNTs at the structural level. The degree of alignment of CNTs within this long range architecture is observed via polarized Raman spectroscopy so that its influence on the electrical conductivity and piezoresistive response in both the alignment and transverse to alignment directions can be assessed. Nanocomposite samples consisting of randomly oriented, well dispersed single-wall carbon nanotubes (SWCNTs) and of long range electric field aligned SWCNTs in a photopolymerizable monomer blend (urethane dimethacrylate and 1,6-hexanediol dimethacrylate) are quantitatively and qualitatively evaluated. Piezoresistive sensitivities in form of gauge factors were measured for randomly oriented, well dispersed specimens with 0.03, 0.1 and 0.5 wt% SWCNTs and compared with gauge factors in both the axial and transverse to SWCNT alignment directions for electric field aligned 0.03 wt% specimens under both quasi-static monotonic and cyclic tensile loading. Gauge factors in the axial direction were observed to be on the order of 2, while gauge factors in the transverse direction demonstrated a 5 fold increase with values on the order of 10 for aligned specimens. Based on Raman analysis, it is believed the higher sensitivity of the transverse direction is related to architectural evolution of misaligned bridging structures which connect alignment structures under load due to Poisson’s contraction.

Effect of film multi-scale structure on the water vapor permeability in hydroxypropyl starch (HPS)/Na-MMT nanocomposites.

PubMed

Liu, Siyuan; Cai, Panfu; Li, Xiaoxi; Chen, Ling; Li, Lin; Li, Bing

2016-12-10

To improve the water vapor resistance of starch-based films, Na-MMT (Na-montmorillonite) as nanofillers were fabricated into hydroxypropyl starch and the multi-scale structural changes (including intermolecular interaction, short-range conformation, long-range ordered structure and the aggregated structure of the film) were revealed. The elongation of the water vapor molecule pathway by tortuous path is generally recognized as the main reason for the improvement of water resistance. However this study observed the lowest water vapor permeability (WVP) was at the 3% Na-MMT/hydroxypropyl starch (HPS) ratio instead of 5% even nanofillers were partially exfoliated at both ratio. Except for the "tortuous path" caused by nanofillers, this observation proposed that the short-range conformation of HPS chains, long-range ordered structure and the aggregated structure likely influenced the water barrier property. The relationship between WVP and multi-scale structure of the film was investigated. The results suggested that a good balance of short-range conformationin the amorphous region, long-range ordered structure and the aggregated structure of the film was required for the improvement of water vapor barrier property. Copyright © 2016 Elsevier Ltd. All rights reserved.

Key experimental information on intermediate-range atomic structures in amorphous Ge2Sb2Te5 phase change material

NASA Astrophysics Data System (ADS)

Hosokawa, Shinya; Pilgrim, Wolf-Christian; Höhle, Astrid; Szubrin, Daniel; Boudet, Nathalie; Bérar, Jean-François; Maruyama, Kenji

2012-04-01

Laser-induced crystalline-amorphous phase change of Ge-Sb-Te alloys is the key mechanism enabling the fast and stable writing/erasing processes in rewritable optical storage devices, such as digital versatile disk (DVD) or blu-ray disk. Although the structural information in the amorphous phase is essential for clarifying this fast process, as well as long lasting stabilities of both the phases, experimental works were mostly limited to the short-range order by x ray absorption fine structure. Here we show both the short and intermediate-range atomic structures of amorphous DVD material, Ge2Sb2Te5 (GST), investigated by a combination of anomalous x ray scattering and reverse Monte Carlo modeling. From the obtained atomic configurations of amorphous GST, we have found that the Sb atoms and half of the Ge atoms play roles in the fast phase change process of order-disorder transition, while the remaining Ge atoms act for the proper activation energy of barriers between the amorphous and crystalline phases.

Structure and superconductivity in the ternary silicide CaAlSi

NASA Astrophysics Data System (ADS)

Ma, Rong; Huang, Gui-Qin; Liu, Mei

2007-06-01

Using the linear response-linearized Muffin-tin orbital (LR-LMTO) method, we study the electronic band structure, phonon spectra, electron-phonon coupling and superconductivity for c-axis ferromagnetic-like (F-like) and antiferromagnetic-like (AF-like) structures in ternary silicide CaAlSi. The following conclusions are drawn from our calculations. If Al and Si atoms are assumed to arrange along the c axis in an F-like long-range ordering (-Al-Al-Al-and-Si-Si-Si-), one could obtain the ultrasoft B1g phonon mode and thus very strong electron-phonon coupling in CaAlSi. However, the appearance of imaginary frequency phonon modes indicates the instability of such a structure. For Al and Si atoms arranging along the c axis in an AF-like long-range ordering (-Al-Si-Al-), the calculated electron-phonon coupling constant is equal to 0.8 and the logarithmically averaged frequency is 146.8 K. This calculated result can correctly yield the superconducting transition temperature of CaAlSi by the standard BCS theory in the moderate electron-phonon coupling strength. We propose that an AF-like superlattice model for Al (or Si) atoms along the c direction may mediate the inconsistency estimated from theory and experiment, and explain the anomalous superconductivity in CaAlSi.

Influence of spin and charge fluctuations on spectra of the two-dimensional Hubbard model

NASA Astrophysics Data System (ADS)

Sherman, A.

2018-05-01

The influence of spin and charge fluctuations on spectra of the two-dimensional fermionic Hubbard model is considered using the strong coupling diagram technique. Infinite sequences of diagrams containing ladder inserts, which describe the interaction of electrons with these fluctuations, are summed, and obtained equations are self-consistently solved for the ranges of Hubbard repulsions , temperatures and electron concentrations with t the intersite hopping constant. For all considered U the system exhibits a transition to the long-range antiferromagnetic order at . At the same time no indication of charge ordering is observed. Obtained solutions agree satisfactorily with results of other approaches and obey moments sum rules. In the considered region of the U-T plane, the curve separating metallic solutions passes from at the highest temperatures to U  =  2t at for half-filling. If only short-range fluctuations are allowed for the remaining part of this region is occupied by insulating solutions. Taking into account long-range fluctuations leads to strengthening of maxima tails, which transform a part of insulating solutions into bad-metal states. For low T, obtained results allow us to trace the gradual transition from the regime of strong correlations with the pronounced four-band structure and well-defined Mott gap for to the Slater regime of weak correlations with the spectral intensity having a dip along the boundary of the magnetic Brillouin zone due to an antiferromagnetic ordering for . For and doping leads to the occurrence of a pseudogap near the Fermi level, which is a consequence of the splitting out of a narrow band from a Hubbard subband. Obtained spectra feature waterfalls and Fermi arcs, which are similar to those observed in hole-doped cuprates.

Monte Carlo study of the honeycomb structure of anthraquinone molecules on Cu(111)

NASA Astrophysics Data System (ADS)

Kim, Kwangmoo; Einstein, T. L.

2011-06-01

Using Monte Carlo calculations of the two-dimensional (2D) triangular lattice gas model, we demonstrate a mechanism for the spontaneous formation of honeycomb structure of anthraquinone (AQ) molecules on a Cu(111) plane. In our model long-range attractions play an important role, in addition to the long-range repulsions and short-range attractions proposed by Pawin, Wong, Kwon, and Bartels [ScienceSCIEAS0036-807510.1126/science.1129309 313, 961 (2006)]. We provide a global account of the possible combinations of long-range attractive coupling constants which lead to a honeycomb superstructure. We also provide the critical temperature of disruption of the honeycomb structure and compare the critical local coverage rate of AQ’s where the honeycomb structure starts to form with the experimental observations.

Dynamics and statistics of the Fermi-Pasta-Ulam β-model with different ranges of particle interactions

NASA Astrophysics Data System (ADS)

Christodoulidi, Helen; Bountis, Tassos; Tsallis, Constantino; Drossos, Lambros

2016-12-01

In the present work we study the Fermi-Pasta-Ulam (FPU) β -model involving long-range interactions (LRI) in both the quadratic and quartic potentials, by introducing two independent exponents {α1} and {α2} respectively, which make the forces decay with distance r. Our results demonstrate that weak chaos, in the sense of decreasing Lyapunov exponents, and q-Gaussian probability density functions (pdfs) of sums of the momenta, occurs only when long-range interactions are included in the quartic part. More importantly, for 0≤slant {α2}<1 , we obtain extrapolated values for q\\equiv {{q}∞}>1 , as N\\to ∞ , suggesting that these pdfs persist in that limit. On the other hand, when long-range interactions are imposed only on the quadratic part, strong chaos and purely Gaussian pdfs are always obtained for the momenta. We have also focused on similar pdfs for the particle energies and have obtained q E -exponentials (with q E   >  1) when the quartic-term interactions are long-ranged, otherwise we get the standard Boltzmann-Gibbs weight, with q  =  1. The values of q E coincide, within small discrepancies, with the values of q obtained by the momentum distributions.

Role of long- and short-range hydrophobic, hydrophilic and charged residues contact network in protein’s structural organization

PubMed Central

2012-01-01

Background The three-dimensional structure of a protein can be described as a graph where nodes represent residues and the strength of non-covalent interactions between them are edges. These protein contact networks can be separated into long and short-range interactions networks depending on the positions of amino acids in primary structure. Long-range interactions play a distinct role in determining the tertiary structure of a protein while short-range interactions could largely contribute to the secondary structure formations. In addition, physico chemical properties and the linear arrangement of amino acids of the primary structure of a protein determines its three dimensional structure. Here, we present an extensive analysis of protein contact subnetworks based on the London van der Waals interactions of amino acids at different length scales. We further subdivided those networks in hydrophobic, hydrophilic and charged residues networks and have tried to correlate their influence in the overall topology and organization of a protein. Results The largest connected component (LCC) of long (LRN)-, short (SRN)- and all-range (ARN) networks within proteins exhibit a transition behaviour when plotted against different interaction strengths of edges among amino acid nodes. While short-range networks having chain like structures exhibit highly cooperative transition; long- and all-range networks, which are more similar to each other, have non-chain like structures and show less cooperativity. Further, the hydrophobic residues subnetworks in long- and all-range networks have similar transition behaviours with all residues all-range networks, but the hydrophilic and charged residues networks don’t. While the nature of transitions of LCC’s sizes is same in SRNs for thermophiles and mesophiles, there exists a clear difference in LRNs. The presence of larger size of interconnected long-range interactions in thermophiles than mesophiles, even at higher interaction strength between amino acids, give extra stability to the tertiary structure of the thermophiles. All the subnetworks at different length scales (ARNs, LRNs and SRNs) show assortativity mixing property of their participating amino acids. While there exists a significant higher percentage of hydrophobic subclusters over others in ARNs and LRNs; we do not find the assortative mixing behaviour of any the subclusters in SRNs. The clustering coefficient of hydrophobic subclusters in long-range network is the highest among types of subnetworks. There exist highly cliquish hydrophobic nodes followed by charged nodes in LRNs and ARNs; on the other hand, we observe the highest dominance of charged residues cliques in short-range networks. Studies on the perimeter of the cliques also show higher occurrences of hydrophobic and charged residues’ cliques. Conclusions The simple framework of protein contact networks and their subnetworks based on London van der Waals force is able to capture several known properties of protein structure as well as can unravel several new features. The thermophiles do not only have the higher number of long-range interactions; they also have larger cluster of connected residues at higher interaction strengths among amino acids, than their mesophilic counterparts. It can reestablish the significant role of long-range hydrophobic clusters in protein folding and stabilization; at the same time, it shed light on the higher communication ability of hydrophobic subnetworks over the others. The results give an indication of the controlling role of hydrophobic subclusters in determining protein’s folding rate. The occurrences of higher perimeters of hydrophobic and charged cliques imply the role of charged residues as well as hydrophobic residues in stabilizing the distant part of primary structure of a protein through London van der Waals interaction. PMID:22720789

Functional importance of short-range binding and long-range solvent interactions in helical antifreeze peptides.

PubMed

Ebbinghaus, Simon; Meister, Konrad; Prigozhin, Maxim B; Devries, Arthur L; Havenith, Martina; Dzubiella, Joachim; Gruebele, Martin

2012-07-18

Short-range ice binding and long-range solvent perturbation both have been implicated in the activity of antifreeze proteins and antifreeze glycoproteins. We study these two mechanisms for activity of winter flounder antifreeze peptide. Four mutants are characterized by freezing point hysteresis (activity), circular dichroism (secondary structure), Förster resonance energy transfer (end-to-end rigidity), molecular dynamics simulation (structure), and terahertz spectroscopy (long-range solvent perturbation). Our results show that the short-range model is sufficient to explain the activity of our mutants, but the long-range model provides a necessary condition for activity: the most active peptides in our data set all have an extended dynamical hydration shell. It appears that antifreeze proteins and antifreeze glycoproteins have reached different evolutionary solutions to the antifreeze problem, utilizing either a few precisely positioned OH groups or a large quantity of OH groups for ice binding, assisted by long-range solvent perturbation. Copyright © 2012 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Non Covalent Interactions in Large Diamondoid Dimers in the Gas Phase - a Microwave Study

NASA Astrophysics Data System (ADS)

Perez, Cristobal; Sekutor, Marina; Fokin, Andrey A.; Blomeyer, Sebastian; Vishnevskiy, Yury V.; Mitzel, Norbert W.; Schreiner, Peter R.; Schnell, Melanie

2017-06-01

Accurate structure determination of large molecules still represents an ambitious challenge. Interesting benchmark systems for structure determination are large diamondoid dimers, whose structures are governed by strong intramolecular interactions. Recently, diamondoid dimers with unusually long central C-C bonds (up to 1.71 Å) were synthesized. This long central C-C bond was rationalized by numerous CH...HC-type dispersion attractions between the two halves of the molecule. The thermodynamic stabilization of molecules equipped with bulky groups has provided a conceptually new rationale, since until then it had been assumed that such molecules are highly unstable. We performed a broadband CP-FTMW spectroscopy study in the 2-8 GHz frequency range on oxygen-substituted diamondoid dimers (C_{26}H_{34}O_2, 28 heavy atoms) as well as diadamantyl ether to provide further insight into their structures. The experimental data are compared with results from quantum-chemical calculations and gas-phase electron diffraction. For the ether, we even obtained ^{13}C and ^{18}O isotopologues to generate the full heavy-atom substitution structure.

Laser vibration sensing at Fraunhofer IOSB: review and applications

NASA Astrophysics Data System (ADS)

Lutzmann, Peter; Göhler, Benjamin; Hill, Chris A.; van Putten, Frank

2017-03-01

Laser vibrometry based on coherent detection allows noncontact measurements of small-amplitude vibration characteristics of objects. This technique, commonly using the Doppler effect, offers high potential for short-range civil applications and for medium- or long-range applications in defense and security. Most commercially available laser Doppler vibrometers are for short ranges (up to a few tens of meters) and use a single beam from a low-power HeNe laser source (λ=633 nm). Medium- or long-range applications need higher laser output power, and thus, appropriate vibrometers typically operate at 1.5, 2, or 10.6 μm to meet the laser safety regulations. Spatially resolved vibrational information can be obtained from an object by using scanning laser vibrometers. To reduce measuring time and to measure transient object movements and vibrational mode structures of objects, several approaches to multibeam laser Doppler vibrometry have been developed, and some of them are already commercially available for short ranges. We focus on applications in the field of defense and security, such as target classification and identification, including camouflaged or partly concealed targets, and the detection of buried land mines. Examples of civil medium-range applications are also given.

Contribution of Long-Range Interactions to the Secondary Structure of an Unfolded Globin

PubMed Central

Fedyukina, Daria V.; Rajagopalan, Senapathy; Sekhar, Ashok; Fulmer, Eric C.; Eun, Ye-Jin; Cavagnero, Silvia

2010-01-01

This work explores the effect of long-range tertiary contacts on the distribution of residual secondary structure in the unfolded state of an α-helical protein. N-terminal fragments of increasing length, in conjunction with multidimensional nuclear magnetic resonance, were employed. A protein representative of the ubiquitous globin fold was chosen as the model system. We found that, while most of the detectable α-helical population in the unfolded ensemble does not depend on the presence of the C-terminal region (corresponding to the native G and H helices), specific N-to-C long-range contacts between the H and A-B-C regions enhance the helical secondary structure content of the N terminus (A-B-C regions). The simple approach introduced here, based on the evaluation of N-terminal polypeptide fragments of increasing length, is of general applicability to identify the influence of long-range interactions in unfolded proteins. PMID:20816043

Are Long-Range Structural Correlations Behind the Aggregration Phenomena of Polyglutamine Diseases?

PubMed Central

Moradi, Mahmoud; Babin, Volodymyr; Roland, Christopher; Sagui, Celeste

2012-01-01

We have characterized the conformational ensembles of polyglutamine peptides of various lengths (ranging from to ), both with and without the presence of a C-terminal polyproline hexapeptide. For this, we used state-of-the-art molecular dynamics simulations combined with a novel statistical analysis to characterize the various properties of the backbone dihedral angles and secondary structural motifs of the glutamine residues. For (i.e., just above the pathological length for Huntington's disease), the equilibrium conformations of the monomer consist primarily of disordered, compact structures with non-negligible -helical and turn content. We also observed a relatively small population of extended structures suitable for forming aggregates including - and -strands, and - and -hairpins. Most importantly, for we find that there exists a long-range correlation (ranging for at least residues) among the backbone dihedral angles of the Q residues. For polyglutamine peptides below the pathological length, the population of the extended strands and hairpins is considerably smaller, and the correlations are short-range (at most residues apart). Adding a C-terminal hexaproline to suppresses both the population of these rare motifs and the long-range correlation of the dihedral angles. We argue that the long-range correlation of the polyglutamine homopeptide, along with the presence of these rare motifs, could be responsible for its aggregation phenomena. PMID:22577357

The ins and outs of lncRNA structure: How, why and what comes next?

PubMed

Blythe, Amanda J; Fox, Archa H; Bond, Charles S

2016-01-01

The field of structural biology has the unique advantage of being able to provide a comprehensive picture of biological mechanisms at the molecular and atomic level. Long noncoding RNAs (lncRNAs) represent the new frontier in the molecular biology of complex organisms yet remain the least characterised of all the classes of RNA. Thousands of new lncRNAs are being reported each year yet very little structural data exists for this rapidly expanding field. The length of lncRNAs ranges from 200 nt to over 100 kb in length and they generally exhibit low cellular abundance. Therefore, obtaining sufficient quantities of lncRNA to use for structural analysis is challenging. However, as technologies develop structures of lncRNAs are starting to emerge providing important information regarding their mechanism of action. Here we review the current methods used to determine the structure of lncRNA and lncRNA:protein complexes and describe the significant contribution structural biology has and will make to the field of lncRNA research. This article is part of a Special Issue entitled: Clues to long noncoding RNA taxonomy1, edited by Dr. Tetsuro Hirose and Dr. Shinichi Nakagawa. Copyright © 2015 Elsevier B.V. All rights reserved.

Chemical modification of TiO2 nanotube arrays for label-free optical biosensing applications

NASA Astrophysics Data System (ADS)

Terracciano, Monica; Galstyan, Vardan; Rea, Ilaria; Casalino, Maurizio; De Stefano, Luca; Sbervegleri, Giorgio

2017-10-01

In this study, we have fabricated TiO2 nanotube arrays by the potentiostatic anodic oxidation of Ti foils in fluoride-containing electrolyte and explored them as versatile devices for biosensing applications. TiO2 nanotubes have been chemically modified in order to bind Protein A as a specific target analyte for the optical biosensing. The obtained structures have been characterized by scanning electron microscopy, Fourier transform infrared spectroscopy, water contact angle, fluorescence microscopy, spectroscopic reflectometry and photoluminescence. Investigations show that the prepared TiO2 nanotubes, 2.5 μm long and 75 nm thick, can be easily and efficiently bio-modified, and the obtained structures are strongly photoluminescent, thus suitable for the label-free biosensing applications in the range of μM, due to their peculiar optical properties.

Correlations and enlarged superconducting phase of t -J⊥ chains of ultracold molecules on optical lattices

NASA Astrophysics Data System (ADS)

Manmana, Salvatore R.; Möller, Marcel; Gezzi, Riccardo; Hazzard, Kaden R. A.

2017-10-01

We compute physical properties across the phase diagram of the t -J⊥ chain with long-range dipolar interactions, which describe ultracold polar molecules on optical lattices. Our results obtained by the density-matrix renormalization group indicate that superconductivity is enhanced when the Ising component Jz of the spin-spin interaction and the charge component V are tuned to zero and even further by the long-range dipolar interactions. At low densities, a substantially larger spin gap is obtained. We provide evidence that long-range interactions lead to algebraically decaying correlation functions despite the presence of a gap. Although this has recently been observed in other long-range interacting spin and fermion models, the correlations in our case have the peculiar property of having a small and continuously varying exponent. We construct simple analytic models and arguments to understand the most salient features.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Martínez-Ruiz, F. J.; Blas, F. J., E-mail: felipe@uhu.es; Centro de Investigación de Física Teórica y Matemática, Universidad de Huelva, 21071 Huelva

We propose an extension of the improved version of the inhomogeneous long-range corrections of Janeček [J. Phys. Chem. B 110, 6264–6269 (2006)], presented recently by MacDowell and Blas [J. Chem. Phys. 131, 074705 (2009)] to account for the intermolecular potential energy of spherical, rigid, and flexible molecular systems, to deal with the contributions to the microscopic components of the pressure tensor due to the dispersive long-range corrections. We have performed Monte Carlo simulations in the canonical ensemble to obtain the interfacial properties of spherical Lennard-Jones molecules with different cutoff distances, r{sub c} = 2.5, 3, 4, and 5σ. In addition,more » we have also considered cutoff distances r{sub c} = 2.5 and 3σ in combination with the inhomogeneous long-range corrections proposed in this work. The normal and tangential microscopic components of the pressure tensor are obtained using the mechanical or virial route in combination with the recipe of Irving and Kirkwood, while the macroscopic components are calculated using the Volume Perturbation thermodynamic route proposed by de Miguel and Jackson [J. Chem. Phys. 125, 164109 (2006)]. The vapour-liquid interfacial tension is evaluated using three different procedures, the Irving-Kirkwood method, the difference between the macroscopic components of the pressure tensor, and the Test-Area methodology. In addition to the pressure tensor and the surface tension, we also obtain density profiles, coexistence densities, vapour pressure, critical temperature and density, and interfacial thickness as functions of temperature, paying particular attention to the effect of the cutoff distance and the long-range corrections on these properties. According to our results, the main effect of increasing the cutoff distance (at fixed temperature) is to sharpen the vapour-liquid interface, to decrease the vapour pressure, and to increase the width of the biphasic coexistence region. As a result, the interfacial thickness decreases, the width of the tangential microscopic component of the pressure tensor profile increases, and the surface tension increases as the cutoff distance is larger. We have also checked the effect of the impulsive contribution to the pressure due to the discontinuity of the intermolecular interaction potential when it is cut. If this contribution is not accounted for in the calculation of the microscopic components of the pressure tensor, incorrect values of both components as well as a wrong structure along the vapour-liquid interface are obtained.« less

NMR structure of biosynthetic engineered human insulin monomer B31(Lys)-B32(Arg) in water/acetonitrile solution. Comparison with the solution structure of native human insulin monomer.

PubMed

Bocian, Wojciech; Borowicz, Piotr; Mikołajczyk, Jerzy; Sitkowski, Jerzy; Tarnowska, Anna; Bednarek, Elzbieta; Głabski, Tadeusz; Tejchman-Małecka, Bozena; Bogiel, Monika; Kozerski, Lech

2008-10-01

A solution NMR-derived structure of a new long -acting, B31(Lys)-B32(Arg) (LysArg), engineered human insulin monomer, in H(2)O/CD(3)CN, 65/35 vol %, pH 3.6, is presented and compared with the available X-ray structure of a monomer that forms part of a hexamer (Smith, et al., Acta Crystallogr D 2003, 59, 474) and with NMR structure of human insulin in the same solvent (Bocian, et al., J Biomol NMR 2008, 40, 55-64). Detailed analysis using PFGSE NMR (Pulsed Field Gradient Spin Echo NMR) in dilution experiments and CSI analysis prove that the structure is monomeric in the concentration range 0.1-3 mM. The presence of long-range interstrand NOEs in a studied structure, relevant to the distances found in the crystal structure of the monomer, provides the evidence for conservation of the tertiary structure. Therefore the results suggest that this solvent system is a suitable medium for studying the native conformation of the protein, especially in situations (as found for insulins) in which extensive aggregation renders structure elucidations in water difficult or impossible. Starting from the structures calculated by the program CYANA, two different molecular dynamics (MD) simulated annealing refinement protocols were applied, either using the program AMBER in vacuum (AMBER_VC), or including a generalized Born solvent model (AMBER_GB). Here we present another independent evidence to the one presented recently by us (Bocian et al., J Biomol NMR 2008, 40, 55-64), that in water/acetonitrile solvent detailed structural and dynamic information can be obtained for important proteins that are naturally present as oligomers under native conditions. (c) 2008 Wiley Periodicals, Inc.

ARC-1979-A79-7101

NASA Image and Video Library

1979-07-10

Range : 1,550,000 km ( 961,000 miles ) These high resolution pictures of Jupiter's ring were obtained by Voyager 2 some 26 hrs. past the planet, 2 degrees below the ring plane. The forward scattering of sunlight reveals a radial distribution and density gradient of very small particles extending inward from the ring toward Jupiter. There is an indication of structure within the ring, but unfortunatly the spacecrafts motion during these long exposures blurred out the highest resolution detail, particularly in the frame at right.

Equilibrium, metastability, and hysteresis in a model spin-crossover material with nearest-neighbor antiferromagnetic-like and long-range ferromagnetic-like interactions

NASA Astrophysics Data System (ADS)

Rikvold, Per Arne; Brown, Gregory; Miyashita, Seiji; Omand, Conor; Nishino, Masamichi

2016-02-01

Phase diagrams and hysteresis loops were obtained by Monte Carlo simulations and a mean-field method for a simplified model of a spin-crossover material with a two-step transition between the high-spin and low-spin states. This model is a mapping onto a square-lattice S =1 /2 Ising model with antiferromagnetic nearest-neighbor and ferromagnetic Husimi-Temperley (equivalent-neighbor) long-range interactions. Phase diagrams obtained by the two methods for weak and strong long-range interactions are found to be similar. However, for intermediate-strength long-range interactions, the Monte Carlo simulations show that tricritical points decompose into pairs of critical end points and mean-field critical points surrounded by horn-shaped regions of metastability. Hysteresis loops along paths traversing the horn regions are strongly reminiscent of thermal two-step transition loops with hysteresis, recently observed experimentally in several spin-crossover materials. We believe analogous phenomena should be observable in experiments and simulations for many systems that exhibit competition between local antiferromagnetic-like interactions and long-range ferromagnetic-like interactions caused by elastic distortions.

Surface and finite size effect on fluctuations dynamics in nanoparticles with long-range order

NASA Astrophysics Data System (ADS)

Morozovska, A. N.; Eliseev, E. A.

2010-02-01

The influence of surface and finite size on the dynamics of the order parameter fluctuations and critical phenomena in the three-dimensional (3D)-confined systems with long-range order was not considered theoretically. In this paper, we study the influence of surface and finite size on the dynamics of the order parameter fluctuations in the particles of arbitrary shape. We consider concrete examples of the spherical and cylindrical ferroic nanoparticles within Landau-Ginzburg-Devonshire phenomenological approach. Allowing for the strong surface energy contribution in micro and nanoparticles, the analytical expressions derived for the Ornstein-Zernike correlator of the long-range order parameter spatial-temporal fluctuations, dynamic generalized susceptibility, relaxation times, and correlation radii discrete spectra are different from those known for bulk systems. Obtained analytical expressions for the correlation function of the order parameter spatial-temporal fluctuations in micro and nanosized systems can be useful for the quantitative analysis of the dynamical structural factors determined from magnetic resonance diffraction and scattering spectra. Besides the practical importance of the correlation function for the analysis of the experimental data, derived expressions for the fluctuations strength determine the fundamental limits of phenomenological theories applicability for 3D-confined systems.

Modeling adsorption properties of structurally deformed metal–organic frameworks using structure–property map

PubMed Central

Lim, Dae-Woon; Kim, Sungjune; Harale, Aadesh; Yoon, Minyoung; Suh, Myunghyun Paik; Kim, Jihan

2017-01-01

Structural deformation and collapse in metal-organic frameworks (MOFs) can lead to loss of long-range order, making it a challenge to model these amorphous materials using conventional computational methods. In this work, we show that a structure–property map consisting of simulated data for crystalline MOFs can be used to indirectly obtain adsorption properties of structurally deformed MOFs. The structure–property map (with dimensions such as Henry coefficient, heat of adsorption, and pore volume) was constructed using a large data set of over 12000 crystalline MOFs from molecular simulations. By mapping the experimental data points of deformed SNU-200, MOF-5, and Ni-MOF-74 onto this structure–property map, we show that the experimentally deformed MOFs share similar adsorption properties with their nearest neighbor crystalline structures. Once the nearest neighbor crystalline MOFs for a deformed MOF are selected from a structure–property map at a specific condition, then the adsorption properties of these MOFs can be successfully transformed onto the degraded MOFs, leading to a new way to obtain properties of materials whose structural information is lost. PMID:28696307

CNNH_PSS: protein 8-class secondary structure prediction by convolutional neural network with highway.

PubMed

Zhou, Jiyun; Wang, Hongpeng; Zhao, Zhishan; Xu, Ruifeng; Lu, Qin

2018-05-08

Protein secondary structure is the three dimensional form of local segments of proteins and its prediction is an important problem in protein tertiary structure prediction. Developing computational approaches for protein secondary structure prediction is becoming increasingly urgent. We present a novel deep learning based model, referred to as CNNH_PSS, by using multi-scale CNN with highway. In CNNH_PSS, any two neighbor convolutional layers have a highway to deliver information from current layer to the output of the next one to keep local contexts. As lower layers extract local context while higher layers extract long-range interdependencies, the highways between neighbor layers allow CNNH_PSS to have ability to extract both local contexts and long-range interdependencies. We evaluate CNNH_PSS on two commonly used datasets: CB6133 and CB513. CNNH_PSS outperforms the multi-scale CNN without highway by at least 0.010 Q8 accuracy and also performs better than CNF, DeepCNF and SSpro8, which cannot extract long-range interdependencies, by at least 0.020 Q8 accuracy, demonstrating that both local contexts and long-range interdependencies are indeed useful for prediction. Furthermore, CNNH_PSS also performs better than GSM and DCRNN which need extra complex model to extract long-range interdependencies. It demonstrates that CNNH_PSS not only cost less computer resource, but also achieves better predicting performance. CNNH_PSS have ability to extracts both local contexts and long-range interdependencies by combing multi-scale CNN and highway network. The evaluations on common datasets and comparisons with state-of-the-art methods indicate that CNNH_PSS is an useful and efficient tool for protein secondary structure prediction.

The separation between the 5'-3' ends in long RNA molecules is short and nearly constant.

PubMed

Leija-Martínez, Nehemías; Casas-Flores, Sergio; Cadena-Nava, Rubén D; Roca, Joan A; Mendez-Cabañas, José A; Gomez, Eduardo; Ruiz-Garcia, Jaime

2014-12-16

RNA molecules play different roles in coding, decoding and gene expression regulation. Such roles are often associated to the RNA secondary or tertiary structures. The folding dynamics lead to multiple secondary structures of long RNA molecules, since an RNA molecule might fold into multiple distinct native states. Despite an ensemble of different structures, it has been theoretically proposed that the separation between the 5' and 3' ends of long single-stranded RNA molecules (ssRNA) remains constant, independent of their base content and length. Here, we present the first experimental measurements of the end-to-end separation in long ssRNA molecules. To determine this separation, we use single molecule Fluorescence Resonance Energy Transfer of fluorescently end-labeled ssRNA molecules ranging from 500 to 5500 nucleotides in length, obtained from two viruses and a fungus. We found that the end-to-end separation is indeed short, within 5-9 nm. It is remarkable that the separation of the ends of all RNA molecules studied remains small and similar, despite the origin, length and differences in their secondary structure. This implies that the ssRNA molecules are 'effectively circularized' something that might be a general feature of RNAs, and could result in fine-tuning for translation and gene expression regulation. © The Author(s) 2014. Published by Oxford University Press on behalf of Nucleic Acids Research.

Long Range Plan: 1992-1995.

ERIC Educational Resources Information Center

Pennsylvania Coll. of Technology, Williamsport.

Intended to enhance strategic planning and enable staff to work as a team toward a shared vision and common goals, this report presents the 1992-95 long-range plan of the Pennsylvania College of Technology (PCT). Part I defines long-range planning; describes the structure and use of the plan at PCT; presents PCT's philosophy, mission, and vision…

Direct Duplex Detection: An Emerging Tool in the RNA Structure Analysis Toolbox.

PubMed

Weidmann, Chase A; Mustoe, Anthony M; Weeks, Kevin M

2016-09-01

While a variety of powerful tools exists for analyzing RNA structure, identifying long-range and intermolecular base-pairing interactions has remained challenging. Recently, three groups introduced a high-throughput strategy that uses psoralen-mediated crosslinking to directly identify RNA-RNA duplexes in cells. Initial application of these methods highlights the preponderance of long-range structures within and between RNA molecules and their widespread structural dynamics. Copyright © 2016 Elsevier Ltd. All rights reserved.

Role of oxygen impurities in synthesis of iron mononitride thin films

NASA Astrophysics Data System (ADS)

Niti, Seema, Gupta, Mukul

2018-04-01

In this work we have studied iron mononitride (FeN) thin films. FeN is debated for its structure and often a mixed phase is obtained experimentally. Even in single phases of FeN obtain so far, an additional phase was always found even though its volume fraction was minimal. Such phases have been claimed to stem from impurities due to partial oxidation taking place during the growth. In order to study the nature of such impurities, we have deliberately introduced oxygen during the growth of FeN in a magnetron sputtering process. We found that the presence of oxygen tends to distort the tetrahedral symmetry as envisaged in the N K edge absorption spectra. The effect of oxygen impurities is subtler on the long range ordering due to formation of a disordered phase. Obtained results can be used to find the pathways to prepare a single phase FeN compound and thereafter to resolve the debate about its structure and the magnetic ground state.

Long-range correlation and market segmentation in bond market

NASA Astrophysics Data System (ADS)

Wang, Zhongxing; Yan, Yan; Chen, Xiaosong

2017-09-01

This paper investigates the long-range auto-correlations and cross-correlations in bond market. Based on Detrended Moving Average (DMA) method, empirical results present a clear evidence of long-range persistence that exists in one year scale. The degree of long-range correlation related to maturities has an upward tendency with a peak in short term. These findings confirm the expectations of fractal market hypothesis (FMH). Furthermore, we have developed a method based on a complex network to study the long-range cross-correlation structure and applied it to our data, and found a clear pattern of market segmentation in the long run. We also detected the nature of long-range correlation in the sub-period 2007-2012 and 2011-2016. The result from our research shows that long-range auto-correlations are decreasing in the recent years while long-range cross-correlations are strengthening.

Long-range empirical potential model: extension to hexagonal close-packed metals.

PubMed

Dai, Y; Li, J H; Liu, B X

2009-09-23

An n-body potential is developed and satisfactorily applied to hcp metals, Co, Hf, Mg, Re, Ti, and Zr, in the form of long-range empirical potential. The potential can well reproduce the lattice constants, c/a ratios, cohesive energies, and the bulk modulus for their stable structures (hcp) and metastable structures (bcc or fcc). Meanwhile, the potential can correctly predict the order of structural stability and distinguish the energy differences between their stable hcp structure and other structures. The energies and forces derived by the potential can smoothly go to zero at cutoff radius, thus completely avoiding the unphysical behaviors in the simulations. The developed potential is applied to study the vacancy, surface fault, stacking fault and self-interstitial atom in the hcp metals. The calculated formation energies of vacancy and divacancy and activation energies of self-diffusion by vacancies are in good agreement with the values in experiments and in other works. The calculated surface energies and stacking fault energies are also consistent with the experimental data and those obtained in other theoretical works. The calculated formation energies generally agree with the results in other works, although the stable configurations of self-interstitial atoms predicted in this work somewhat contrast with those predicted by other methods. The proposed potential is shown to be relevant for describing the interaction of bcc, fcc and hcp metal systems, bringing great convenience for researchers in constructing potentials for metal systems constituted by any combination of bcc, fcc and hcp metals.

High quality x-ray absorption spectroscopy measurements with long energy range at high pressure using diamond anvil cell.

PubMed

Hong, Xinguo; Newville, Matthew; Prakapenka, Vitali B; Rivers, Mark L; Sutton, Stephen R

2009-07-01

We describe an approach for acquiring high quality x-ray absorption fine structure (XAFS) spectroscopy spectra with wide energy range at high pressure using diamond anvil cell (DAC). Overcoming the serious interference of diamond Bragg peaks is essential for combining XAFS and DAC techniques in high pressure research, yet an effective method to obtain accurate XAFS spectrum free from DAC induced glitches has been lacking. It was found that these glitches, whose energy positions are very sensitive to the relative orientation between DAC and incident x-ray beam, can be effectively eliminated using an iterative algorithm based on repeated measurements over a small angular range of DAC orientation, e.g., within +/-3 degrees relative to the x-ray beam direction. Demonstration XAFS spectra are reported for rutile-type GeO2 recorded by traditional ambient pressure and high pressure DAC methods, showing similar quality at 440 eV above the absorption edge. Accurate XAFS spectra of GeO2 glass were obtained at high pressure up to 53 GPa, providing important insight into the structural polymorphism of GeO2 glass at high pressure. This method is expected be applicable for in situ XAFS measurements using a diamond anvil cell up to ultrahigh pressures.

High quality x-ray absorption spectroscopy measurements with long energy range at high pressure using diamond anvil cell

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hong, X.; Newville, M.; Prakapenka, V.B.

We describe an approach for acquiring high quality x-ray absorption fine structure (XAFS) spectroscopy spectra with wide energy range at high pressure using diamond anvil cell (DAC). Overcoming the serious interference of diamond Bragg peaks is essential for combining XAFS and DAC techniques in high pressure research, yet an effective method to obtain accurate XAFS spectrum free from DAC induced glitches has been lacking. It was found that these glitches, whose energy positions are very sensitive to the relative orientation between DAC and incident x-ray beam, can be effectively eliminated using an iterative algorithm based on repeated measurements over amore » small angular range of DAC orientation, e.g., within {+-}3{sup o} relative to the x-ray beam direction. Demonstration XAFS spectra are reported for rutile-type GeO{sub 2} recorded by traditional ambient pressure and high pressure DAC methods, showing similar quality at 440 eV above the absorption edge. Accurate XAFS spectra of GeO{sub 2} glass were obtained at high pressure up to 53 GPa, providing important insight into the structural polymorphism of GeO{sub 2} glass at high pressure. This method is expected be applicable for in situ XAFS measurements using a diamond anvil cell up to ultrahigh pressures.« less

Williamsport Area Community College Long Range Planning: The Long Range Plan, Update 1987.

ERIC Educational Resources Information Center

Williamsport Area Community Coll., PA.

This update to Williamsport Area Community College's (WACC's) 1984-89 long-range plan offers a status report on each of the plan's 78 objectives, reassigns responsibility for specific objectives to make the plan responsive to the current organizational structure of the college, and offers 11 new objectives for the 1986-87 academic year. After…

Crystallographic Characterization of Extraterrestrial Materials by Energy-Scanning X-ray Diffraction

NASA Technical Reports Server (NTRS)

Hagiya, Kenji; Mikouchi, Takashi; Ohsumi, Kazumasa; Terada, Yasuko; Yagi, Naoto; Komatsu, Mutsumi; Yamaguchi, Shoki; Hirata, Arashi; Kurokawa, Ayaka; Zolensky, Michael E. (Principal Investigator)

2016-01-01

We have continued our long-term project using X-ray diffraction to characterize a wide range of extraterrestrial samples. The stationary sample method with polychromatic X-rays is advantageous because the irradiated area of the sample is always same and fixed, meaning that all diffraction spots occur from the same area of the sample, however, unit cell parameters cannot be directly obtained by this method though they are very important for identification of mineral and for determination of crystal structures. In order to obtain the cell parameters even in the case of the sample stationary method, we apply energy scanning of a micro-beam of monochromatic SR at SPring-8.

Contribution of long-range interactions to the secondary structure of an unfolded globin.

PubMed

Fedyukina, Daria V; Rajagopalan, Senapathy; Sekhar, Ashok; Fulmer, Eric C; Eun, Ye-Jin; Cavagnero, Silvia

2010-09-08

This work explores the effect of long-range tertiary contacts on the distribution of residual secondary structure in the unfolded state of an alpha-helical protein. N-terminal fragments of increasing length, in conjunction with multidimensional nuclear magnetic resonance, were employed. A protein representative of the ubiquitous globin fold was chosen as the model system. We found that, while most of the detectable alpha-helical population in the unfolded ensemble does not depend on the presence of the C-terminal region (corresponding to the native G and H helices), specific N-to-C long-range contacts between the H and A-B-C regions enhance the helical secondary structure content of the N terminus (A-B-C regions). The simple approach introduced here, based on the evaluation of N-terminal polypeptide fragments of increasing length, is of general applicability to identify the influence of long-range interactions in unfolded proteins. Copyright 2010 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Prediction of protein long-range contacts using an ensemble of genetic algorithm classifiers with sequence profile centers.

PubMed

Chen, Peng; Li, Jinyan

2010-05-17

Prediction of long-range inter-residue contacts is an important topic in bioinformatics research. It is helpful for determining protein structures, understanding protein foldings, and therefore advancing the annotation of protein functions. In this paper, we propose a novel ensemble of genetic algorithm classifiers (GaCs) to address the long-range contact prediction problem. Our method is based on the key idea called sequence profile centers (SPCs). Each SPC is the average sequence profiles of residue pairs belonging to the same contact class or non-contact class. GaCs train on multiple but different pairs of long-range contact data (positive data) and long-range non-contact data (negative data). The negative data sets, having roughly the same sizes as the positive ones, are constructed by random sampling over the original imbalanced negative data. As a result, about 21.5% long-range contacts are correctly predicted. We also found that the ensemble of GaCs indeed makes an accuracy improvement by around 5.6% over the single GaC. Classifiers with the use of sequence profile centers may advance the long-range contact prediction. In line with this approach, key structural features in proteins would be determined with high efficiency and accuracy.

Local Atomic Structure Deviation from Average Structure of Na0.5Bi0.5TiO3: Combined X-ray and Neutron Total Scattering Study

DTIC Science & Technology

2013-03-27

part of a new generation of ferroelectric materials used in a multitude of piezoelectric applications. This work examines the short and long range...2211 15. SUBJECT TERMS Na0.5Bi0.5TiO3, ferroelectric , structure, Rietveld, local structure Elena Aksel, Jennifer S. Forrester, Juan C. Nino, Katharine...a new generation of ferroelectric materials used in a multitude of piezoelectric applications. This work examines the short and long range structure

Long-range correlation properties of coding and noncoding DNA sequences: GenBank analysis.

PubMed

Buldyrev, S V; Goldberger, A L; Havlin, S; Mantegna, R N; Matsa, M E; Peng, C K; Simons, M; Stanley, H E

1995-05-01

An open question in computational molecular biology is whether long-range correlations are present in both coding and noncoding DNA or only in the latter. To answer this question, we consider all 33301 coding and all 29453 noncoding eukaryotic sequences--each of length larger than 512 base pairs (bp)--in the present release of the GenBank to dtermine whether there is any statistically significant distinction in their long-range correlation properties. Standard fast Fourier transform (FFT) analysis indicates that coding sequences have practically no correlations in the range from 10 bp to 100 bp (spectral exponent beta=0.00 +/- 0.04, where the uncertainty is two standard deviations). In contrast, for noncoding sequences, the average value of the spectral exponent beta is positive (0.16 +/- 0.05) which unambiguously shows the presence of long-range correlations. We also separately analyze the 874 coding and the 1157 noncoding sequences that have more than 4096 bp and find a larger region of power-law behavior. We calculate the probability that these two data sets (coding and noncoding) were drawn from the same distribution and we find that it is less than 10(-10). We obtain independent confirmation of these findings using the method of detrended fluctuation analysis (DFA), which is designed to treat sequences with statistical heterogeneity, such as DNA's known mosaic structure ("patchiness") arising from the nonstationarity of nucleotide concentration. The near-perfect agreement between the two independent analysis methods, FFT and DFA, increases the confidence in the reliability of our conclusion.

Long-range correlation properties of coding and noncoding DNA sequences: GenBank analysis

NASA Technical Reports Server (NTRS)

Buldyrev, S. V.; Goldberger, A. L.; Havlin, S.; Mantegna, R. N.; Matsa, M. E.; Peng, C. K.; Simons, M.; Stanley, H. E.

1995-01-01

An open question in computational molecular biology is whether long-range correlations are present in both coding and noncoding DNA or only in the latter. To answer this question, we consider all 33301 coding and all 29453 noncoding eukaryotic sequences--each of length larger than 512 base pairs (bp)--in the present release of the GenBank to dtermine whether there is any statistically significant distinction in their long-range correlation properties. Standard fast Fourier transform (FFT) analysis indicates that coding sequences have practically no correlations in the range from 10 bp to 100 bp (spectral exponent beta=0.00 +/- 0.04, where the uncertainty is two standard deviations). In contrast, for noncoding sequences, the average value of the spectral exponent beta is positive (0.16 +/- 0.05) which unambiguously shows the presence of long-range correlations. We also separately analyze the 874 coding and the 1157 noncoding sequences that have more than 4096 bp and find a larger region of power-law behavior. We calculate the probability that these two data sets (coding and noncoding) were drawn from the same distribution and we find that it is less than 10(-10). We obtain independent confirmation of these findings using the method of detrended fluctuation analysis (DFA), which is designed to treat sequences with statistical heterogeneity, such as DNA's known mosaic structure ("patchiness") arising from the nonstationarity of nucleotide concentration. The near-perfect agreement between the two independent analysis methods, FFT and DFA, increases the confidence in the reliability of our conclusion.

Long-Range Interactions Restrict Water Transport in Pyrophyllite Interlayers

DOE PAGES

Zarzycki, Piotr; Gilbert, Benjamin

2016-04-27

Water diffusion within smectite clay interlayers is reduced by confinement and hence is highly determined by the interlayer spacings that are adopted during swelling. However, a molecular understanding of the short-and long-range forces governing interlayer water structure and dynamics is lacking. Using molecular dynamics simulations of water intercalated between pyrophyllite (smectite prototype) layers we provide a detailed picture of the variation of interlayered water mobility accompanying smectite expansion. Subtle changes in hydrogen bond network structure cause significant changes in water mobility that is greater for stable hydration states and reduced for intermediate separations. By studying pyrophyllite with and without externalmore » water we reveal that long-range electrostatic forces apply a restraining effect upon interlayer water mobility. Our findings are relevant for broad range of confining nanostructures with walls thin enough to permit long-range interactions that could affect the mobility of confined solvent molecules and solute species.« less

Long-Range Interactions Restrict Water Transport in Pyrophyllite Interlayers

PubMed Central

Zarzycki, Piotr; Gilbert, Benjamin

2016-01-01

Water diffusion within smectite clay interlayers is reduced by confinement and hence is highly determined by the interlayer spacings that are adopted during swelling. However, a molecular understanding of the short- and long-range forces governing interlayer water structure and dynamics is lacking. Using molecular dynamics simulations of water intercalated between pyrophyllite (smectite prototype) layers we provide a detailed picture of the variation of interlayered water mobility accompanying smectite expansion. Subtle changes in hydrogen bond network structure cause significant changes in water mobility that is greater for stable hydration states and reduced for intermediate separations. By studying pyrophyllite with and without external water we reveal that long-range electrostatic forces apply a restraining effect upon interlayer water mobility. Our findings are relevant for broad range of confining nanostructures with walls thin enough to permit long-range interactions that could affect the mobility of confined solvent molecules and solute species. PMID:27118164

Free energy determinants of secondary structure formation: III. beta-turns and their role in protein folding.

PubMed

Yang, A S; Hitz, B; Honig, B

1996-06-21

The stability of beta-turns is calculated as a function of sequence and turn type with a Monte Carlo sampling technique. The conformational energy of four internal hydrogen-bonded turn types, I, I', II and II', is obtained by evaluating their gas phase energy with the CHARMM force field and accounting for solvation effects with the Finite Difference Poisson-Boltzmann (FDPB) method. All four turn types are found to be less stable than the coil state, independent of the sequence in the turn. The free-energy penalties associated with turn formation vary between 1.6 kcal/mol and 7.7 kcal/mol, depending on the sequence and turn type. Differences in turn stability arise mainly from intraresidue interactions within the two central residues of the turn. For each combination of the two central residues, except for -Gly-Gly-, the most stable beta-turn type is always found to occur most commonly in native proteins. The fact that a model based on local interactions accounts for the observed preference of specific sequences suggests that long-range tertiary interactions tend to play a secondary role in determining turn conformation. In contrast, for beta-hairpins, long-range interactions appear to dominate. Specifically, due to the right-handed twist of beta-strands, type I' turns for -Gly-Gly- are found to occur with high frequency, even when local energetics would dictate otherwise. The fact that any combination of two residues is found able to adopt a relatively low-energy turn structure explains why the amino acid sequence in turns is highly variable. The calculated free-energy cost of turn formation, when combined with related numbers obtained for alpha-helices and beta-sheets, suggests a model for the initiation of protein folding based on metastable fragments of secondary structure.

Equilibrium, metastability, and hysteresis in a model spin-crossover material with nearest-neighbor antiferromagnetic-like and long-range ferromagnetic-like interactions

DOE PAGES

Rikvold, Per Arne; Brown, Gregory; Miyashita, Seiji; ...

2016-02-16

Phase diagrams and hysteresis loops were obtained by Monte Carlo simulations and a mean- field method for a simplified model of a spin-crossovermaterialwith a two-step transition between the high-spin and low-spin states. This model is a mapping onto a square-lattice S = 1/2 Ising model with antiferromagnetic nearest-neighbor and ferromagnetic Husimi-Temperley ( equivalent-neighbor) long-range interactions. Phase diagrams obtained by the two methods for weak and strong long-range interactions are found to be similar. However, for intermediate-strength long-range interactions, the Monte Carlo simulations show that tricritical points decompose into pairs of critical end points and mean-field critical points surrounded by horn-shapedmore » regions of metastability. Hysteresis loops along paths traversing the horn regions are strongly reminiscent of thermal two-step transition loops with hysteresis, recently observed experimentally in several spin-crossover materials. As a result, we believe analogous phenomena should be observable in experiments and simulations for many systems that exhibit competition between local antiferromagnetic-like interactions and long-range ferromagnetic-like interactions caused by elastic distortions.« less

Beam-Dynamics Analysis of Long-Range Wakefield Effects on the SCRF Cavities at the Fast Facility

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shin, Young-Min; Bishofberger, Kip; Carlsten, Bruce

Long-range wakefields in superconducting RF (SCRF) cavities create complicated effects on beam dynamics in SCRF-based FEL beamlines. The driving bunch excites effectively an infinite number of structure modes (including HOMs) which oscillate within the SCRF cavity. Couplers with loads are used to damp the HOMs. However, these HOMs can persist for long periods of time in superconducting structures, which leads to long-range wakefields. Clear understanding of the long-range wakefield effects is a critical element for risk mitigation of future SCRF accelerators such as XFEL at DESY, LCLS-II XFEL, and MaRIE XFEL. We are currently developing numerical tools for simulating long-rangemore » wakefields in SCRF accelerators and plan to experimentally verify the tools by measuring these wakefields at the Fermilab Accelerator Science and Technology (FAST) facility. This paper previews the experimental conditions at the FAST 50 MeV beamline based on the simulation results.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rikvold, Per Arne; Brown, Gregory; Miyashita, Seiji

Phase diagrams and hysteresis loops were obtained by Monte Carlo simulations and a mean- field method for a simplified model of a spin-crossovermaterialwith a two-step transition between the high-spin and low-spin states. This model is a mapping onto a square-lattice S = 1/2 Ising model with antiferromagnetic nearest-neighbor and ferromagnetic Husimi-Temperley ( equivalent-neighbor) long-range interactions. Phase diagrams obtained by the two methods for weak and strong long-range interactions are found to be similar. However, for intermediate-strength long-range interactions, the Monte Carlo simulations show that tricritical points decompose into pairs of critical end points and mean-field critical points surrounded by horn-shapedmore » regions of metastability. Hysteresis loops along paths traversing the horn regions are strongly reminiscent of thermal two-step transition loops with hysteresis, recently observed experimentally in several spin-crossover materials. As a result, we believe analogous phenomena should be observable in experiments and simulations for many systems that exhibit competition between local antiferromagnetic-like interactions and long-range ferromagnetic-like interactions caused by elastic distortions.« less

Long-Range Order in Nanocrystal Assemblies Determines Charge Transport of Films

DOE PAGES

Sainato, Michela; Shevitski, Brian; Sahu, Ayaskanta; ...

2017-07-18

Self-assembly of semiconductor nanocrystals (NCs) into two-dimensional patterns or three-dimensional (2- 3D) superstructures has emerged as a promising low-cost route to generate thin-film transistors and solar cells with superior charge transport because of enhanced electronic coupling between the NCs. Here, we show that lead sulfide (PbS) NCs solids featuring either short-range (disordered glassy solids, GSs) or long-range (superlattices, SLs) packing order are obtained solely by controlling deposition conditions of colloidal solution of NCs. In this study, we demonstrate the use of the evaporation-driven self-assembly method results in PbS NC SL structures that are observed over an area of 1 mmmore » × 100 μm, with long-range translational order of up to 100 nm. A number of ordered domains appear to have nucleated simultaneously and grown together over the whole area, imparting a polycrystalline texture to the 3D SL films. By contrast, a conventional, optimized spin-coating deposition method results in PbS NC glassy films with no translational symmetry and much shorter-range packing order in agreement with state-of-the-art reports. Further, we investigate the electronic properties of both SL and GS films, using a field-effect transistor configuration as a test platform. The long-range ordering of the PbS NCs into SLs leads to semiconducting NC-based solids, the mobility (μ) of which is 3 orders of magnitude higher than that of the disordered GSs. Furthemore, although spin-cast GSs of PbS NCs have weak ambipolar behavior with limited gate tunability, SLs of PbS NCs show a clear p-type behavior with significantly higher conductivities.« less

Influence of spin and charge fluctuations on spectra of the two-dimensional Hubbard model.

PubMed

Sherman, A

2018-05-16

The influence of spin and charge fluctuations on spectra of the two-dimensional fermionic Hubbard model is considered using the strong coupling diagram technique. Infinite sequences of diagrams containing ladder inserts, which describe the interaction of electrons with these fluctuations, are summed, and obtained equations are self-consistently solved for the ranges of Hubbard repulsions [Formula: see text], temperatures [Formula: see text] and electron concentrations [Formula: see text] with t the intersite hopping constant. For all considered U the system exhibits a transition to the long-range antiferromagnetic order at [Formula: see text]. At the same time no indication of charge ordering is observed. Obtained solutions agree satisfactorily with results of other approaches and obey moments sum rules. In the considered region of the U-T plane, the curve separating metallic solutions passes from [Formula: see text] at the highest temperatures to U  =  2t at [Formula: see text] for half-filling. If only short-range fluctuations are allowed for the remaining part of this region is occupied by insulating solutions. Taking into account long-range fluctuations leads to strengthening of maxima tails, which transform a part of insulating solutions into bad-metal states. For low T, obtained results allow us to trace the gradual transition from the regime of strong correlations with the pronounced four-band structure and well-defined Mott gap for [Formula: see text] to the Slater regime of weak correlations with the spectral intensity having a dip along the boundary of the magnetic Brillouin zone due to an antiferromagnetic ordering for [Formula: see text]. For [Formula: see text] and [Formula: see text] doping leads to the occurrence of a pseudogap near the Fermi level, which is a consequence of the splitting out of a narrow band from a Hubbard subband. Obtained spectra feature waterfalls and Fermi arcs, which are similar to those observed in hole-doped cuprates.

Combining short- and long-range fluorescence reporters with simulations to explore the intramolecular dynamics of an intrinsically disordered protein.

PubMed

Zosel, Franziska; Haenni, Dominik; Soranno, Andrea; Nettels, Daniel; Schuler, Benjamin

2017-10-21

Intrinsically disordered proteins (IDPs) are increasingly recognized as a class of molecules that can exert essential biological functions even in the absence of a well-defined three-dimensional structure. Understanding the conformational distributions and dynamics of these highly flexible proteins is thus essential for explaining the molecular mechanisms underlying their function. Single-molecule fluorescence spectroscopy in combination with Förster resonance energy transfer (FRET) is a powerful tool for probing intramolecular distances and the rapid long-range distance dynamics in IDPs. To complement the information from FRET, we combine it with photoinduced electron transfer (PET) quenching to monitor local loop-closure kinetics at the same time and in the same molecule. Here we employed this combination to investigate the intrinsically disordered N-terminal domain of HIV-1 integrase. The results show that both long-range dynamics and loop closure kinetics on the sub-microsecond time scale can be obtained reliably from a single set of measurements by the analysis with a comprehensive model of the underlying photon statistics including both FRET and PET. A more detailed molecular interpretation of the results is enabled by direct comparison with a recent extensive atomistic molecular dynamics simulation of integrase. The simulations are in good agreement with experiment and can explain the deviation from simple models of chain dynamics by the formation of persistent local secondary structure. The results illustrate the power of a close combination of single-molecule spectroscopy and simulations for advancing our understanding of the dynamics and detailed mechanisms in unfolded and intrinsically disordered proteins.

Combining short- and long-range fluorescence reporters with simulations to explore the intramolecular dynamics of an intrinsically disordered protein

NASA Astrophysics Data System (ADS)

Zosel, Franziska; Haenni, Dominik; Soranno, Andrea; Nettels, Daniel; Schuler, Benjamin

2017-10-01

Intrinsically disordered proteins (IDPs) are increasingly recognized as a class of molecules that can exert essential biological functions even in the absence of a well-defined three-dimensional structure. Understanding the conformational distributions and dynamics of these highly flexible proteins is thus essential for explaining the molecular mechanisms underlying their function. Single-molecule fluorescence spectroscopy in combination with Förster resonance energy transfer (FRET) is a powerful tool for probing intramolecular distances and the rapid long-range distance dynamics in IDPs. To complement the information from FRET, we combine it with photoinduced electron transfer (PET) quenching to monitor local loop-closure kinetics at the same time and in the same molecule. Here we employed this combination to investigate the intrinsically disordered N-terminal domain of HIV-1 integrase. The results show that both long-range dynamics and loop closure kinetics on the sub-microsecond time scale can be obtained reliably from a single set of measurements by the analysis with a comprehensive model of the underlying photon statistics including both FRET and PET. A more detailed molecular interpretation of the results is enabled by direct comparison with a recent extensive atomistic molecular dynamics simulation of integrase. The simulations are in good agreement with experiment and can explain the deviation from simple models of chain dynamics by the formation of persistent local secondary structure. The results illustrate the power of a close combination of single-molecule spectroscopy and simulations for advancing our understanding of the dynamics and detailed mechanisms in unfolded and intrinsically disordered proteins.

Ambiguities and completeness of SAS data analysis: investigations of apoferritin by SAXS/SANS EID and SEC-SAXS methods

NASA Astrophysics Data System (ADS)

Zabelskii, D. V.; Vlasov, A. V.; Ryzhykau, Yu L.; Murugova, T. N.; Brennich, M.; Soloviov, D. V.; Ivankov, O. I.; Borshchevskiy, V. I.; Mishin, A. V.; Rogachev, A. V.; Round, A.; Dencher, N. A.; Büldt, G.; Gordeliy, V. I.; Kuklin, A. I.

2018-03-01

The method of small angle scattering (SAS) is widely used in the field of biophysical research of proteins in aqueous solutions. Obtaining low-resolution structure of proteins is still a highly valuable method despite the advances in high-resolution methods such as X-ray diffraction, cryo-EM etc. SAS offers the unique possibility to obtain structural information under conditions close to those of functional assays, i.e. in solution, without different additives, in the mg/mL concentration range. SAS method has a long history, but there are still many uncertainties related to data treatment. We compared 1D SAS profiles of apoferritin obtained by X-ray diffraction (XRD) and SAS methods. It is shown that SAS curves for X-ray diffraction crystallographic structure of apoferritin differ more significantly than it might be expected due to the resolution of the SAS instrument. Extrapolation to infinite dilution (EID) method does not sufficiently exclude dimerization and oligomerization effects and therefore could not guarantee total absence of dimers account in the final SAS curve. In this study, we show that EID SAXS, EID SANS and SEC-SAXS methods give complementary results and when they are used all together, it allows obtaining the most accurate results and high confidence from SAS data analysis of proteins.

Beam-based measurements of long-range transverse wakefields in the Compact Linear Collider main-linac accelerating structure

DOE PAGES

Zha, Hao; Latina, Andrea; Grudiev, Alexej; ...

2016-01-20

The baseline design of CLIC (Compact Linear Collider) uses X-band accelerating structures for its main linacs. In order to maintain beam stability in multibunch operation, long-range transverse wakefields must be suppressed by 2 orders of magnitude between successive bunches, which are separated in time by 0.5 ns. Such strong wakefield suppression is achieved by equipping every accelerating structure cell with four damping waveguides terminated with individual rf loads. A beam-based experiment to directly measure the effectiveness of this long-range transverse wakefield and benchmark simulations was made in the FACET test facility at SLAC using a prototype CLIC accelerating structure. Furthermore,more » the experiment showed good agreement with the simulations and a strong suppression of the wakefields with an unprecedented minimum resolution of 0.1 V/(pC mm m).« less

Photoluminescence of Porous Silicon-Zinc Oxide Hybrid structures

NASA Astrophysics Data System (ADS)

Olenych, I. B.; Monastyrskii, L. S.; Luchechko, A. P.

2017-03-01

Arrays of ZnO nanostructures, which are optically transparent in the visible range, were grown on the surface of porous silicon by electrochemical deposition. Photoluminescence excitation and emission spectra of the obtained hybrid structures were investigated in 220-450 and 400-800 nm regions, respectively. It is established that multicolor emission is formed by combining the luminescence bands of porous silicon and zinc oxide. The possibility of controlling the photoluminescence spectra by changing the excitation energy is demonstrated. It is revealed that thermal annealing has an effect on the luminescent properties of porous silicon/zinc oxide hybrid structures. Thermal processing at 500°C leads to a sharp decrease of long-wavelength luminescence associated with porous silicon and to an increase of short-wavelength luminescence intensity related to zinc oxide.

Long-range Coulomb effect in above-threshold ionization of Ne subject to few-cycle and multicycle laser fields

NASA Astrophysics Data System (ADS)

Xu, SongPo; Quan, Wei; Chen, YongJu; Xiao, ZhiLei; Wang, YanLan; Kang, HuiPeng; Hua, LinQiang; Gong, Cheng; Lai, XuanYang; Liu, XiaoJun; Hao, XiaoLei; Hu, ShiLin; Chen, Jing

2017-06-01

The long-range Coulomb effect (LRCE) is demonstrated experimentally and theoretically by investigating the pulse duration dependence of low-energy structure (LES) in above-threshold ionization of Ne. It is found experimentally that at 800 nm the LES shows itself as a double-hump structure (DHS) in momentum distribution of singly charged ion for Ne, and moreover, this structure is more prominent for multicycle laser fields than for few-cycle cases. This result can be reproduced and explained qualitatively with a semiclassical model and attributed to the paramount role of LRCE. That is to say, after the laser field vanishes, the electrons decelerate while flying away from the core by the long-range tail of Coulomb potential, which eventually makes DHS less notable.

A simple, rapid, high-fidelity and cost-effective PCR-based two-step DNA synthesis method for long gene sequences.

PubMed

Xiong, Ai-Sheng; Yao, Quan-Hong; Peng, Ri-He; Li, Xian; Fan, Hui-Qin; Cheng, Zong-Ming; Li, Yi

2004-07-07

Chemical synthesis of DNA sequences provides a powerful tool for modifying genes and for studying gene function, structure and expression. Here, we report a simple, high-fidelity and cost-effective PCR-based two-step DNA synthesis (PTDS) method for synthesis of long segments of DNA. The method involves two steps. (i) Synthesis of individual fragments of the DNA of interest: ten to twelve 60mer oligonucleotides with 20 bp overlap are mixed and a PCR reaction is carried out with high-fidelity DNA polymerase Pfu to produce DNA fragments that are approximately 500 bp in length. (ii) Synthesis of the entire sequence of the DNA of interest: five to ten PCR products from the first step are combined and used as the template for a second PCR reaction using high-fidelity DNA polymerase pyrobest, with the two outermost oligonucleotides as primers. Compared with the previously published methods, the PTDS method is rapid (5-7 days) and suitable for synthesizing long segments of DNA (5-6 kb) with high G + C contents, repetitive sequences or complex secondary structures. Thus, the PTDS method provides an alternative tool for synthesizing and assembling long genes with complex structures. Using the newly developed PTDS method, we have successfully obtained several genes of interest with sizes ranging from 1.0 to 5.4 kb.

Predicting supramolecular self-assembly on reconstructed metal surfaces

NASA Astrophysics Data System (ADS)

Roussel, Thomas J.; Barrena, Esther; Ocal, Carmen; Faraudo, Jordi

2014-06-01

The prediction of supramolecular self-assembly onto solid surfaces is still challenging in many situations of interest for nanoscience. In particular, no previous simulation approach has been capable to simulate large self-assembly patterns of organic molecules over reconstructed surfaces (which have periodicities over large distances) due to the large number of surface atoms and adsorbing molecules involved. Using a novel simulation technique, we report here large scale simulations of the self-assembly patterns of an organic molecule (DIP) over different reconstructions of the Au(111) surface. We show that on particular reconstructions, the molecule-molecule interactions are enhanced in a way that long-range order is promoted. Also, the presence of a distortion in a reconstructed surface pattern not only induces the presence of long-range order but also is able to drive the organization of DIP into two coexisting homochiral domains, in quantitative agreement with STM experiments. On the other hand, only short range order is obtained in other reconstructions of the Au(111) surface. The simulation strategy opens interesting perspectives to tune the supramolecular structure by simulation design and surface engineering if choosing the right molecular building blocks and stabilising the chosen reconstruction pattern.The prediction of supramolecular self-assembly onto solid surfaces is still challenging in many situations of interest for nanoscience. In particular, no previous simulation approach has been capable to simulate large self-assembly patterns of organic molecules over reconstructed surfaces (which have periodicities over large distances) due to the large number of surface atoms and adsorbing molecules involved. Using a novel simulation technique, we report here large scale simulations of the self-assembly patterns of an organic molecule (DIP) over different reconstructions of the Au(111) surface. We show that on particular reconstructions, the molecule-molecule interactions are enhanced in a way that long-range order is promoted. Also, the presence of a distortion in a reconstructed surface pattern not only induces the presence of long-range order but also is able to drive the organization of DIP into two coexisting homochiral domains, in quantitative agreement with STM experiments. On the other hand, only short range order is obtained in other reconstructions of the Au(111) surface. The simulation strategy opens interesting perspectives to tune the supramolecular structure by simulation design and surface engineering if choosing the right molecular building blocks and stabilising the chosen reconstruction pattern. GA image adapted from refs: (a) Phys. Chem. Chem. Phys., 2001, 3, 3399-3404, with permission from the PCCP Owner Societies, and (b) J. Phys. Chem. C, 2008, 112 (18), 7168-7172, reprinted with permission from the American Chemical Society, copyright © 2008.

Electrical analysis of inter-growth structured Bi4Ti3O12-Na0.5Bi4.5Ti4O15 ceramics

NASA Astrophysics Data System (ADS)

Jiang, Xiangping; Jiang, Yalin; Jiang, Xingan; Chen, Chao; Tu, Na; Chen, Yunjing

2017-06-01

Inter-growth bismuth layer-structured ferroelectrics (BLSFs), Bi4Ti3O12-Na0.5Bi4.5Ti4O15 (BIT-NBT), were successfully synthesized using the traditional solid-state reaction method. X-ray diffraction (XRD) Rietveld refinements were conducted using GSAS software. Good agreement and low residual are obtained. The XRD diffraction peaks can be well indexed into I2cm space group. The inter-growth structure was further observed in the high-resolution TEM image. Dielectric and impedance properties were measured and systematically analyzed. At the temperature range 763-923 K (below {T}{{c}}), doubly ionized oxygen vacancies (OVs) are localized and the short-range hopping leads to the relaxation processes with an activation energy of 0.79-1.01 eV. Above {T}{{c}}, the doubly charged OVs are delocalized and become free ones, which contribute to the long-range dc conduction. The reduction in relaxation species gives rise to a higher relaxation activation energy ˜1.6  eV. Project supported by the National Natural Science Foundation of China (Grant Nos. 51562014, 51262009, and 51602135).

Orientational ordering of lamellar structures on closed surfaces

NASA Astrophysics Data System (ADS)

PÈ©kalski, J.; Ciach, A.

2018-05-01

Self-assembly of particles with short-range attraction and long-range repulsion interactions on a flat and on a spherical surface is compared. Molecular dynamics simulations are performed for the two systems having the same area and the density optimal for formation of stripes of particles. Structural characteristics, e.g., a cluster size distribution, a number of defects, and an orientational order parameter (OP), as well as the specific heat, are obtained for a range of temperatures. In both cases, the cluster size distribution becomes bimodal and elongated clusters appear at the temperature corresponding to the maximum of the specific heat. When the temperature decreases, orientational ordering of the stripes takes place and the number of particles per cluster or stripe increases in both cases. However, only on the flat surface, the specific heat has another maximum at the temperature corresponding to a rapid change of the OP. On the sphere, the crossover between the isotropic and anisotropic structures occur in a much broader temperature interval; the orientational order is weaker and occurs at significantly lower temperature. At low temperature, the stripes on the sphere form spirals and the defects resemble defects in the nematic phase of rods adsorbed at a sphere.

A two-dimensional polymer synthesized at the air/water interface.

PubMed

Schlüter, A Dieter; Müller, Vivian; Hinaut, Antoine; Moradi, Mina; Baljozovic, Milos; Jung, Thomas; Shahgaldian, Patrick; Möhwald, Helmuth; Hofer, Gregor; Kröger, Martin; King, Benjamin; Meyer, Ernst; Glatzel, Thilo

2018-06-11

A trifunctional, partially fluorinated anthracene-substituted triptycene monomer is spread at the air/water interface into a monolayer, which is transformed into a long-range ordered 2D polymer by irradiation with a standard ultraviolet lamp using 365 nm light. The polymer is analyzed by Brewster angle microscopy directly at this interface and by scanning tunneling microscopy measurements and non-contact atomic force microscopy (nc-AFM), both after transfer from below the interface onto highly oriented pyrolytic graphite and then into ultra-high vacuum. Both methods confirm a network structure, the lattice parameters of which are virtually identical to a structural model network based on X-ray diffractometry of a closely related 2D polymer unequivocally established in a single crystal. The nc-AFM images are obtained with unprecedentedly high resolution and prove long-range order over areas of at least 300 × 300 nm2. As required for a 2D polymer, the pore sizes are monodisperse, except for the regions, where the network is somewhat stretched because it spans over protrusions. Together with a previous report on the nature of the cross-links in this network, the structural information provided here leaves no doubt that a 2D polymer has been synthesized under ambient conditions at an air/water interface. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Application of long-range order to predict unfolding rates of two-state proteins.

PubMed

Harihar, B; Selvaraj, S

2011-03-01

Predicting the experimental unfolding rates of two-state proteins and models describing the unfolding rates of these proteins is quite limited because of the complexity present in the unfolding mechanism and the lack of experimental unfolding data compared with folding data. In this work, 25 two-state proteins characterized by Maxwell et al. (Protein Sci 2005;14:602–616) using a consensus set of experimental conditions were taken, and the parameter long-range order (LRO) derived from their three-dimensional structures were related with their experimental unfolding rates ln(k(u)). From the total data set of 30 proteins used by Maxwell et al. (Protein Sci 2005;14:602–616), five slow-unfolding proteins with very low unfolding rates were considered to be outliers and were not included in our data set. Except all beta structural class, LRO of both the all-alpha and mixed-class proteins showed a strong inverse correlation of r = -0.99 and -0.88, respectively, with experimental ln(k(u)). LRO shows a correlation of -0.62 with experimental ln(k(u)) for all-beta proteins. For predicting the unfolding rates, a simple statistical method has been used and linear regression equations were developed for individual structural classes of proteins using LRO, and the results obtained showed a better agreement with experimental results. Copyright © 2010 Wiley-Liss, Inc.

Global Organization of a Positive-strand RNA Virus Genome

PubMed Central

Wu, Baodong; Grigull, Jörg; Ore, Moriam O.; Morin, Sylvie; White, K. Andrew

2013-01-01

The genomes of plus-strand RNA viruses contain many regulatory sequences and structures that direct different viral processes. The traditional view of these RNA elements are as local structures present in non-coding regions. However, this view is changing due to the discovery of regulatory elements in coding regions and functional long-range intra-genomic base pairing interactions. The ∼4.8 kb long RNA genome of the tombusvirus tomato bushy stunt virus (TBSV) contains these types of structural features, including six different functional long-distance interactions. We hypothesized that to achieve these multiple interactions this viral genome must utilize a large-scale organizational strategy and, accordingly, we sought to assess the global conformation of the entire TBSV genome. Atomic force micrographs of the genome indicated a mostly condensed structure composed of interconnected protrusions extending from a central hub. This configuration was consistent with the genomic secondary structure model generated using high-throughput selective 2′-hydroxyl acylation analysed by primer extension (i.e. SHAPE), which predicted different sized RNA domains originating from a central region. Known RNA elements were identified in both domain and inter-domain regions, and novel structural features were predicted and functionally confirmed. Interestingly, only two of the six long-range interactions known to form were present in the structural model. However, for those interactions that did not form, complementary partner sequences were positioned relatively close to each other in the structure, suggesting that the secondary structure level of viral genome structure could provide a basic scaffold for the formation of different long-range interactions. The higher-order structural model for the TBSV RNA genome provides a snapshot of the complex framework that allows multiple functional components to operate in concert within a confined context. PMID:23717202

Design and Implementation of a New System for Large Bridge Monitoring—GeoSHM

PubMed Central

Xie, Yilin; Ince, Sean; Ye, Jun; Bhatia, Paul

2018-01-01

Structural Health Monitoring (SHM) is a relatively new branch of civil engineering that focuses on assessing the health status of infrastructure, such as long-span bridges. Using a broad range of in-situ monitoring instruments, the purpose of the SHM is to help engineers understand the behaviour of structures, ensuring their structural integrity and the safety of the public. Under the Integrated Applications Promotion (IAP) scheme of the European Space Agency (ESA), a feasibility study (FS) project that used the Global Navigation Satellite Systems (GNSS) and Earth Observation (EO) for Structural Health Monitoring of Long-span Bridges (GeoSHM) was initiated in 2013. The GeoSHM FS Project was led by University of Nottingham and the Forth Road Bridge (Scotland, UK), which is a 2.5 km long suspension bridge across the Firth of Forth connecting Edinburgh and the Northern part of Scotland, was selected as the test structure for the GeoSHM FS project. Initial results have shown the significant potential of the GNSS and EO technologies. With these successes, the FS project was further extended to the demonstration stage, which is called the GeoSHM Demo project where two other long-span bridges in China were included as test structures. Led by UbiPOS UK Ltd. (Nottingham, UK), a Nottingham Hi-tech company, this stage focuses on addressing limitations identified during the feasibility study and developing an innovative data strategy to process, store, and interpret monitoring data. This paper will present an overview of the motivation and challenges of the GeoSHM Demo Project, a description of the software and hardware architecture and a discussion of some primary results that were obtained in the last three years. PMID:29510534

Experimental transient and permanent deformation studies of steel-sphere-impacted or impulsively-loaded aluminum beams with clamped ends

NASA Technical Reports Server (NTRS)

Witmer, E. A.

1975-01-01

The sheet explosive loading technique (SELT) was employed to obtain elastic-plastic, large-deflection transient and/or permanent strain data on simple well-defined structural specimens and materials: initially-flat 6061-T651 aluminum beams with both ends ideally clamped via integral construction. The SELT loading technique was chosen since it is both convenient and provides forcing function information of small uncertainty. These data will be useful for evaluating pertinent structural response prediction methods. A second objective was to obtain high-quality transient-strain data for a well-defined structural/material model subjected to impact by a rigid body of known mass, impact velocity, and geometry; large-deflection, elastic-plastic transient response conditions are of primary interest. The beam with both ends clamped and a steel sphere as the impacting body were chosen. The steel sphere was launched vertically by explosive propulsion to achieve various desired impact velocities. The sphere/beam impact tests resulted in producing a wide range of structural responses and permanent deformations, including rupture of the beam from excessive structural response in two cases. The transient and permanent strain data as well as the permanent deflection data obtained are of high quality and should be useful for checking and evaluating methods for predicting the responses of simple 2-d structures to fragment (sphere) impact. Transient strain data very close to the point of impact were not obtained over as long a time as desirable because the gage(s) in that region became detached during the transient response.

Environmental degradation of composites for marine structures: new materials and new applications

PubMed Central

2016-01-01

This paper describes the influence of seawater ageing on composites used in a range of marine structures, from boats to tidal turbines. Accounting for environmental degradation is an essential element in the multi-scale modelling of composite materials but it requires reliable test data input. The traditional approach to account for ageing effects, based on testing samples after immersion for different periods, is evolving towards coupled studies involving strong interactions between water diffusion and mechanical loading. These can provide a more realistic estimation of long-term behaviour but still require some form of acceleration if useful data, for 20 year lifetimes or more, are to be obtained in a reasonable time. In order to validate extrapolations from short to long times, it is essential to understand the degradation mechanisms, so both physico-chemical and mechanical test data are required. Examples of results from some current studies on more environmentally friendly materials including bio-sourced composites will be described first. Then a case study for renewable marine energy applications will be discussed. In both cases, studies were performed first on coupons at the material level, then during structural testing and analysis of large components, in order to evaluate their long-term behaviour. This article is part of the themed issue ‘Multiscale modelling of the structural integrity of composite materials’. PMID:27242304

Magnetic structure in Mn1 -xCoxGe compounds

NASA Astrophysics Data System (ADS)

Altynbaev, E.; Siegfried, S.-A.; Strauß, P.; Menzel, D.; Heinemann, A.; Fomicheva, L.; Tsvyashchenko, A.; Grigoriev, S.

2018-04-01

The magnetic system of the pseudobinary compound Mn1 -xCoxGe has been studied using small-angle neutron scattering and susceptibility measurements. It is found that Mn1 -xCoxGe orders magnetically at low temperatures in the whole concentration range of x ∈[0 /0.9 ] . Four different states of the magnetic structure have been found at low temperatures: the long-range-ordered (LRO) short-period helical magnetic structure at x

Hyperuniformity, quasi-long-range correlations, and void-space constraints in maximally random jammed particle packings. II. Anisotropy in particle shape.

PubMed

Zachary, Chase E; Jiao, Yang; Torquato, Salvatore

2011-05-01

We extend the results from the first part of this series of two papers by examining hyperuniformity in heterogeneous media composed of impenetrable anisotropic inclusions. Specifically, we consider maximally random jammed (MRJ) packings of hard ellipses and superdisks and show that these systems both possess vanishing infinite-wavelength local-volume-fraction fluctuations and quasi-long-range pair correlations scaling as r(-(d+1)) in d Euclidean dimensions. Our results suggest a strong generalization of a conjecture by Torquato and Stillinger [Phys. Rev. E 68, 041113 (2003)], namely, that all strictly jammed saturated packings of hard particles, including those with size and shape distributions, are hyperuniform with signature quasi-long-range correlations. We show that our arguments concerning the constrained distribution of the void space in MRJ packings directly extend to hard-ellipse and superdisk packings, thereby providing a direct structural explanation for the appearance of hyperuniformity and quasi-long-range correlations in these systems. Additionally, we examine general heterogeneous media with anisotropic inclusions and show unexpectedly that one can decorate a periodic point pattern to obtain a hard-particle system that is not hyperuniform with respect to local-volume-fraction fluctuations. This apparent discrepancy can also be rationalized by appealing to the irregular distribution of the void space arising from the anisotropic shapes of the particles. Our work suggests the intriguing possibility that the MRJ states of hard particles share certain universal features independent of the local properties of the packings, including the packing fraction and average contact number per particle.

Segmentation of time series with long-range fractal correlations.

PubMed

Bernaola-Galván, P; Oliver, J L; Hackenberg, M; Coronado, A V; Ivanov, P Ch; Carpena, P

2012-06-01

Segmentation is a standard method of data analysis to identify change-points dividing a nonstationary time series into homogeneous segments. However, for long-range fractal correlated series, most of the segmentation techniques detect spurious change-points which are simply due to the heterogeneities induced by the correlations and not to real nonstationarities. To avoid this oversegmentation, we present a segmentation algorithm which takes as a reference for homogeneity, instead of a random i.i.d. series, a correlated series modeled by a fractional noise with the same degree of correlations as the series to be segmented. We apply our algorithm to artificial series with long-range correlations and show that it systematically detects only the change-points produced by real nonstationarities and not those created by the correlations of the signal. Further, we apply the method to the sequence of the long arm of human chromosome 21, which is known to have long-range fractal correlations. We obtain only three segments that clearly correspond to the three regions of different G + C composition revealed by means of a multi-scale wavelet plot. Similar results have been obtained when segmenting all human chromosome sequences, showing the existence of previously unknown huge compositional superstructures in the human genome.

Optimized stereo matching in binocular three-dimensional measurement system using structured light.

PubMed

Liu, Kun; Zhou, Changhe; Wei, Shengbin; Wang, Shaoqing; Fan, Xin; Ma, Jianyong

2014-09-10

In this paper, we develop an optimized stereo-matching method used in an active binocular three-dimensional measurement system. A traditional dense stereo-matching algorithm is time consuming due to a long search range and the high complexity of a similarity evaluation. We project a binary fringe pattern in combination with a series of N binary band limited patterns. In order to prune the search range, we execute an initial matching before exhaustive matching and evaluate a similarity measure using logical comparison instead of a complicated floating-point operation. Finally, an accurate point cloud can be obtained by triangulation methods and subpixel interpolation. The experiment results verify the computational efficiency and matching accuracy of the method.

On chemical distances and shape theorems in percolation models with long-range correlations

NASA Astrophysics Data System (ADS)

Drewitz, Alexander; Ráth, Balázs; Sapozhnikov, Artëm

2014-08-01

In this paper, we provide general conditions on a one parameter family of random infinite subsets of {{Z}}^d to contain a unique infinite connected component for which the chemical distances are comparable to the Euclidean distance. In addition, we show that these conditions also imply a shape theorem for the corresponding infinite connected component. By verifying these conditions for specific models, we obtain novel results about the structure of the infinite connected component of the vacant set of random interlacements and the level sets of the Gaussian free field. As a byproduct, we obtain alternative proofs to the corresponding results for random interlacements in the work of Černý and Popov ["On the internal distance in the interlacement set," Electron. J. Probab. 17(29), 1-25 (2012)], and while our main interest is in percolation models with long-range correlations, we also recover results in the spirit of the work of Antal and Pisztora ["On the chemical distance for supercritical Bernoulli percolation," Ann Probab. 24(2), 1036-1048 (1996)] for Bernoulli percolation. Finally, as a corollary, we derive new results about the (chemical) diameter of the largest connected component in the complement of the trace of the random walk on the torus.

Long-term reorganization of structural brain networks in a rabbit model of intrauterine growth restriction.

PubMed

Batalle, Dafnis; Muñoz-Moreno, Emma; Arbat-Plana, Ariadna; Illa, Miriam; Figueras, Francesc; Eixarch, Elisenda; Gratacos, Eduard

2014-10-15

Characterization of brain changes produced by intrauterine growth restriction (IUGR) is among the main challenges of modern fetal medicine and pediatrics. This condition affects 5-10% of all pregnancies and is associated with a wide range of neurodevelopmental disorders. Better understanding of the brain reorganization produced by IUGR opens a window of opportunity to find potential imaging biomarkers in order to identify the infants with a high risk of having neurodevelopmental problems and apply therapies to improve their outcomes. Structural brain networks obtained from diffusion magnetic resonance imaging (MRI) is a promising tool to study brain reorganization and to be used as a biomarker of neurodevelopmental alterations. In the present study this technique is applied to a rabbit animal model of IUGR, which presents some advantages including a controlled environment and the possibility to obtain high quality MRI with long acquisition times. Using a Q-Ball diffusion model, and a previously published rabbit brain MRI atlas, structural brain networks of 15 IUGR and 14 control rabbits at 70 days of age (equivalent to pre-adolescence human age) were obtained. The analysis of graph theory features showed a decreased network infrastructure (degree and binary global efficiency) associated with IUGR condition and a set of generalized fractional anisotropy (GFA) weighted measures associated with abnormal neurobehavior. Interestingly, when assessing the brain network organization independently of network infrastructure by means of normalized networks, IUGR showed increased global and local efficiencies. We hypothesize that this effect could reflect a compensatory response to reduced infrastructure in IUGR. These results present new evidence on the long-term persistence of the brain reorganization produced by IUGR that could underlie behavioral and developmental alterations previously described. The described changes in network organization have the potential to be used as biomarkers to monitor brain changes produced by experimental therapies in IUGR animal model. Copyright © 2014 Elsevier Inc. All rights reserved.

High-energy X-ray powder diffraction and atomic-pair distribution-function studies of charged/discharged structures in carbon-hybridized Li2MnSiO4 nanoparticles as a cathode material for lithium-ion batteries

NASA Astrophysics Data System (ADS)

Moriya, Maki; Miyahara, Masahiko; Hokazono, Mana; Sasaki, Hirokazu; Nemoto, Atsushi; Katayama, Shingo; Akimoto, Yuji; Hirano, Shin-ichi; Ren, Yang

2014-10-01

The stable cycling performance with a high discharge capacity of ∼190 mAh g-1 in a carbon-hybridized Li2MnSiO4 nanostructured powder has prompted an experimental investigation of the charged/discharged structures using synchrotron-based and laboratory-based X-rays and atomic-pair distribution-function (PDF) analyses. A novel method of in-situ spray pyrolysis of a precursor solution with glucose as a carbon source enabled the successful synthesis of the carbon-hybridized Li2MnSiO4 nanoparticles. The XRD patters of the discharged (lithiated) samples exhibit a long-range ordered structure characteristic of the (β) Li2MnSiO4 crystalline phase (space group Pmn21) which dissipates in the charged (delithiated) samples. However, upon discharging the long-range ordered structure recovers in each cycle. The disordered structure, according to the PDF analysis, is mainly due to local distortions of the MnO4 tetrahedra which show a mean Mn-O nearest neighbor distance shorter than that of the long-range ordered phase. These results corroborate the notion of the smaller Mn3+/Mn4+ ionic radii in the Li extracted phase versus the larger Mn2+ ionic radius in Li inserted phase. Thus Li extraction/insertion drives the fluctuation between the disordered and the long-range ordered structures.

Examination of Short- and Long-Range Atomic Order Nanocrystalline SiC and Diamond by Powder Diffraction Methods

NASA Technical Reports Server (NTRS)

Palosz, B.; Grzanka, E.; Stelmakh, S.; Gierlotka, S.; Weber, H.-P.; Proffen, T.; Palosz, W.

2002-01-01

The real atomic structure of nanocrystals determines unique, key properties of the materials. Determination of the structure presents a challenge due to inherent limitations of standard powder diffraction techniques when applied to nanocrystals. Alternate methodology of the structural analysis of nanocrystals (several nanometers in size) based on Bragg-like scattering and called the "apparent lattice parameter" (alp) is proposed. Application of the alp methodology to examination of the core-shell model of nanocrystals will be presented. The results of application of the alp method to structural analysis of several nanopowders were complemented by those obtained by determination of the Atomic Pair Distribution Function, PDF. Based on synchrotron and neutron diffraction data measured in a large diffraction vector of up to Q = 25 Angstroms(exp -1), the surface stresses in nanocrystalline diamond and SiC were evaluated.

Ultrasonic guided waves in eccentric annular pipes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pattanayak, Roson Kumar; Balasubramaniam, Krishnan; Rajagopal, Prabhu

2014-02-18

This paper studies the feasibility of using ultrasonic guided waves to rapidly inspect tubes and pipes for possible eccentricity. While guided waves are well established in the long range inspection of structures such as pipes and plates, studies for more complex cross sections are limited and analytical solutions are often difficult to obtain. Recent developments have made the Semi Analytical Finite Element (SAFE) method widely accessible for researchers to study guided wave properties in complex structures. Here the SAFE method is used to study the effect of eccentricity on the modal structures and velocities of lower order guided wave modesmore » in thin pipes of diameters typically of interest to the industry. Results are validated using experiments. The paper demonstrates that even a small eccentricity in the pipe can strongly affect guided wave mode structures and velocities and hence shows potential for pipe eccentricity inspection.« less

Probing long-range structural order in SnPc/Ag(111) by umklapp process assisted low-energy angle-resolved photoelectron spectroscopy

NASA Astrophysics Data System (ADS)

Jauernik, Stephan; Hein, Petra; Gurgel, Max; Falke, Julian; Bauer, Michael

2018-03-01

Laser-based angle-resolved photoelectron spectroscopy is performed on tin-phthalocyanine (SnPc) adsorbed on silver Ag(111). Upon adsorption of SnPc, strongly dispersing bands are observed which are identified as secondary Mahan cones formed by surface umklapp processes acting on photoelectrons from the silver substrate as they transit through the ordered adsorbate layer. We show that the photoemission data carry quantitative structural information on the adsorbate layer similar to what can be obtained from a conventional low-energy electron diffraction (LEED) study. More specifically, we compare photoemission data and LEED data probing an incommensurate-to-commensurate structural phase transition of the adsorbate layer. Based on our results we propose that Mahan-cone spectroscopy operated in a pump-probe configuration can be used in the future to probe structural dynamics at surfaces with a temporal resolution in the sub-100-fs regime.

Design of a high capacity long range cargo aircraft

NASA Technical Reports Server (NTRS)

Weisshaar, Terrence A.

1994-01-01

This report examines the design of a long range cargo transport to attempt to reduce ton-mile shipping costs and to stimulate the air cargo market. This design effort involves the usual issues but must also include consideration of: airport terminal facilities; cargo loading and unloading; and defeating the 'square-cube' law to design large structures. This report reviews the long range transport design problem and several solutions developed by senior student design teams at Purdue University. The results show that it will be difficult to build large transports unless the infrastructure is changed and unless the basic form of the airplane changes so that aerodynamic and structural efficiencies are employed.

Understanding the impact of grain structure in austenitic stainless steel from a nanograined regime to a coarse-grained regime on osteoblast functions using a novel metal deformation-annealing sequence.

PubMed

Misra, R D K; Nune, C; Pesacreta, T C; Somani, M C; Karjalainen, L P

2013-04-01

Metallic biomedical devices with nanometer-sized grains (NGs) provide surfaces that are different from their coarse-grained (CG) (tens of micrometer) counterparts in terms of increased fraction of grain boundaries (NG>50%; CG<2-3%). The novel concept of 'phase-reversion' involving a controlled deformation-annealing sequence is used to obtain a wide range of grain structures, starting from the NG regime to the CG regime, to demonstrate that the grain structure significantly impacts cellular interactions and osteoblast functions. The uniqueness of this concept is the ability to address the critical aspect of cellular activity in nanostructured materials, because a range of grain sizes from NG to CG are obtained in a single material using an identical set of parameters. This is in addition to a high strength/weight ratio and superior wear and corrosion resistance. These multiple attributes are important for the long-term stability of biomedical devices. Experiments on the interplay between grain structure from the NG regime to CG in austenitic stainless steel on osteoblast functions indicated that cell attachment, proliferation, viability, morphology and spread varied with grain size and were favorably modulated on the NG and ultrafine-grain structure. Furthermore, immunofluorescence studies demonstrated stronger vinculin signals associated with actin stress fibers in the outer regions of the cells and cellular extensions on the NG surface. The differences in the cellular response with change in grain structure are attributed to grain structure and degree of hydrophilicity. The study lays the foundation for a new branch of nanostructured materials for biomedical applications. Copyright © 2012 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Arbitrary-order Hilbert Spectral Analysis and Intermittency in Solar Wind Density Fluctuations

NASA Astrophysics Data System (ADS)

Carbone, Francesco; Sorriso-Valvo, Luca; Alberti, Tommaso; Lepreti, Fabio; Chen, Christopher H. K.; Němeček, Zdenek; Šafránková, Jana

2018-05-01

The properties of inertial- and kinetic-range solar wind turbulence have been investigated with the arbitrary-order Hilbert spectral analysis method, applied to high-resolution density measurements. Due to the small sample size and to the presence of strong nonstationary behavior and large-scale structures, the classical analysis in terms of structure functions may prove to be unsuccessful in detecting the power-law behavior in the inertial range, and may underestimate the scaling exponents. However, the Hilbert spectral method provides an optimal estimation of the scaling exponents, which have been found to be close to those for velocity fluctuations in fully developed hydrodynamic turbulence. At smaller scales, below the proton gyroscale, the system loses its intermittent multiscaling properties and converges to a monofractal process. The resulting scaling exponents, obtained at small scales, are in good agreement with those of classical fractional Brownian motion, indicating a long-term memory in the process, and the absence of correlations around the spectral-break scale. These results provide important constraints on models of kinetic-range turbulence in the solar wind.

Topological defect formation in rotating binary dipolar Bose–Einstein condensate

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Xiao-Fei, E-mail: xfzhang@ntsc.ac.cn; University of Chinese Academy of Sciences, Beijing 100049; Department of Engineering Science, University of Electro-Communications, Tokyo 182-8585

We investigate the topological defects and spin structures of a rotating binary Bose–Einstein condensate, which consists of both dipolar and scalar bosonic atoms confined in spin-dependent optical lattices, for an arbitrary orientation of the dipoles with respect to their plane of motion. Our results show that the tunable dipolar interaction, especially the orientation of the dipoles, can be used to control the direction of stripe phase and its related half-vortex sheets. In addition, it can also be used to obtain a regular arrangement of various topological spin textures, such as meron, circular and cross disgyration spin structures. We point outmore » that such topological defects and regular arrangement of spin structures arise primarily from the long-range and anisotropic nature of dipolar interaction and its competition with the spin-dependent optical lattices and rotation. - Highlights: • Effects of both strength and orientation of the dipoles are discussed. • Various topological defects can be formed in different parameter regions. • Present one possible way to obtain regular arrangements of spin textures.« less

Electronic structure and magnetic properties of the strong-rung spin-1 ladder compound Rb3Ni2(NO3)7

NASA Astrophysics Data System (ADS)

Pchelkina, Z. V.; Mazurenko, V. V.; Volkova, O. S.; Deeva, E. B.; Morozov, I. V.; Shutov, V. V.; Troyanov, S. I.; Werner, J.; Koo, C.; Klingeler, R.; Vasiliev, A. N.

2018-04-01

Rb3Ni2(NO3)7 was obtained by crystallization from anhydrous nitric acid solution of rubidium nitrate and nickel nitrate hexahydrate. The crystal structure determined on single crystals implies isolated spin-1 two-leg ladders of Ni2 + ions connected by (NO3)- groups as basic elements. Magnetic susceptibility, specific heat in magnetic fields up to 9 T, magnetization, and high-frequency electron spin resonance studies performed on powder samples show the absence of long-range magnetic order at T ≥2 K. Electronic structure calculations and the detailed analysis of the experimental data enable quantitative estimates of the relevant parameters of the S =1 ladders in Rb3Ni2(NO3)7 . The rung coupling J1=10.16 K, the leg coupling J2=1.5 K, and the Ising-type anisotropy |A |=8.6 K are obtained. The scenario of a valence-bond solidlike quantum ground state realized in the two-leg Ni2 + ladders is further corroborated by model simulations of the magnetic susceptibility.

Optical phonon characteristics of an orthorhombic-transformed polymorph of CaTa2O6 single crystal fibre

NASA Astrophysics Data System (ADS)

Almeida, R. M.; Andreeta, M. R. B.; Hernandes, A. C.; Dias, A.; Moreira, R. L.

2014-03-01

Infrared-reflectivity spectroscopy and micro-Raman scattering were used to determine the optical phonon features of orthorhombic calcium tantalite (CaTa2O6) single crystal fibres. The fibres, obtained by the Laser-Heated Pedestal Growth method, grew into an ordered cubic structure \\left( Pm\\bar{3} \\right). Long-time annealing was used to induce a polymorphic transformation to an aeschynite orthorhombic structure (Pnma space group). The phase transformation led to the appearance of structural domains and micro-cracks, responsible for diffuse scattering and depolarization of the scattered light in the visible range, but not in the infrared region. Thus, polarized infrared spectroscopy could be performed within oriented single domains, with an appropriate microscope, allowing us to determine all relevant polar phonons of the orthorhombic CaTa2O6. The obtained phononic dielectric response, {{\\epsilon }_{r}} = 22.4 and = 86 × 103 GHz, shows the appropriateness of the material for microwave applications. Totally symmetric Raman modes could be resolved by polarization, after re-polishing the cracked sample surface.

Development of a long-gauge vibration sensor

NASA Astrophysics Data System (ADS)

Kung, Peter; Comanici, Maria I.; Li, Qian; Zhang, Yiwei

2014-11-01

Recently, we found that by terminating a long length of fiber of up to 1 km with an in-fiber cavity structure, the entire structure can detect vibrations over a frequency range from 5 Hz to 100 Hz. We want to determine whether the structure (including packaging) can be optimized to detect vibrations at even higher frequencies. The structure can be used as a distributed vibration sensor mounted on large motors and other rotating machines to capture the entire frequency spectrum of the associated vibration signals, and therefore, replace the many accelerometers, which add to the maintenance cost. Similarly, it will help detect in-slot vibrations which cause intermittent contact leading to sparking under high voltages inside air-cooled generators. However, that will require the sensor to detect frequencies associated with vibration sparking, ranging from 6 kHz to 15 kHz. Then, at even higher frequencies, the structure can be useful to detect acoustic vibrations (30 kHz to 150 kHz) associated with partial discharge (PD) in generators and transformers. Detecting lower frequencies in the range 2 Hz to 200 Hz makes the sensor suitable for seismic studies and falls well into the vibrations associated with rotating machines. Another application of interest is corrosion detection in large reenforced concrete structures by inserting the sensor along a long hole drilled around structures showing signs of corrosion. The frequency response for the proposed long-gauge vibration sensor depends on packaging.

On the use of big-bang method to generate low-energy structures of atomic clusters modeled with pair potentials of different ranges.

PubMed

Marques, J M C; Pais, A A C C; Abreu, P E

2012-02-05

The efficiency of the so-called big-bang method for the optimization of atomic clusters is analysed in detail for Morse pair potentials with different ranges; here, we have used Morse potentials with four different ranges, from long- ρ = 3) to short-ranged ρ = 14) interactions. Specifically, we study the efficacy of the method in discovering low-energy structures, including the putative global minimum, as a function of the potential range and the cluster size. A new global minimum structure for long-ranged ρ = 3) Morse potential at the cluster size of n= 240 is reported. The present results are useful to assess the maximum cluster size for each type of interaction where the global minimum can be discovered with a limited number of big-bang trials. Copyright © 2011 Wiley Periodicals, Inc.

Transport of pollutants considered from the point of view of a short and medium range-material balance

Treesearch

Michel Benaire

1976-01-01

Episodical long-range transport is the quasi-instantaneous peak event. It does not express the total dosage of pollutant carried over from the source area to some distant place. The purpose of the present paper is to obtain an average material balance of a pollutant leaving a given area. Available information from the OECD "Long Range Transport of Air Pollutants...

Sleep and sleepiness of pilots operating long-range airplane emergency medical missions.

PubMed

Amann, Ulrike; Holmes, Alex; Caldwell, John; Hilditch, Cassie

2014-09-01

Airplane emergency medical services (AEMS) operators use fixed-wing airplanes to undertake rapid response, round-the-clock medical transport missions. This paper explores the structure of long-range, multileg AEMS missions and the sleep and sleepiness of the pilots who work them. During nine long-range AEMS missions, pilots kept a sleep and sleepiness logbook and wore a wrist activity monitor to evaluate the timing of sleep/wake. Missions had a mean duration of 20 h 00 min ± 2 h 39 min, involved two to four flight legs, and were crewed by three or four pilots who rotated between operating and sleeping in curtained-off bunks. The pilots obtained a mean of 15 h 26 min ± 4 h 51 min and 7 h 54 min ± 1 h 33 min of sleep in the 48 h and 24 h prior to checking in for duty, respectively. During missions, a mean of 3 h 33 min ± 1 h 46 min of sleep was taken, usually across two in-flight sleep periods. Karolinska Sleepiness Scores (KSS) at top of climb and top of descent were typically less than 5 ('neither alert nor sleepy'). A small number of individual higher KSS scores were recorded on the longest missions and on flights between 02:00 and 06:00. These findings suggest that despite the long duration, timing, and multileg nature of AEMS missions, it is possible via careful design and management to operate these missions with appropriate levels of pilot alertness.

Infrared imaging of subcutaneous veins.

PubMed

Zharov, Vladimir P; Ferguson, Scott; Eidt, John F; Howard, Paul C; Fink, Louis M; Waner, Milton

2004-01-01

Imaging of subcutaneous veins is important in many applications, such as gaining venous access and vascular surgery. Despite a long history of medical infrared (IR) photography and imaging, this technique is not widely used for this purpose. Here we revisited and explored the capability of near-IR imaging to visualize subcutaneous structures, with a focus on diagnostics of superficial veins. An IR device comprising a head-mounted IR LED array (880 nm), a small conventional CCD camera (Toshiba Ik-mui, Tokyo, Japan), virtual-reality optics, polarizers, filters, and diffusers was used in vivo to obtain images of different subcutaneous structures. The same device was used to estimate the IR image quality as a function of wavelength produced by a tunable xenon lamp-based monochrometer in the range of 500-1,000 nm and continuous-wave Nd:YAG (1.06 microm) and diode (805 nm) lasers. The various modes of optical illumination were compared in vivo. Contrast of the IR images in the reflectance mode was measured in the near-IR spectral range of 650-1,060 nm. Using the LED array, various IR images were obtained in vivo, including images of vein structure in a pigmented, fatty forearm, varicose leg veins, and vascular lesions of the tongue. Imaging in the near-IR range (880-930 nm) provides relatively good contrast of subcutaneous veins, underscoring its value for diagnosis. This technique has the potential for the diagnosis of varicose veins with a diameter of 0.5-2 mm at a depth of 1-3 mm, guidance of venous access, podiatry, phlebotomy, injection sclerotherapy, and control of laser interstitial therapy. Copyright 2004 Wiley-Liss, Inc.

Iridescent cellulose nanocrystal films: the link between structural colour and Bragg’s law

NASA Astrophysics Data System (ADS)

Nguyen, Thanh-Dinh; Sierra, Egoitz; Eguiraun, Harkaitz; Lizundia, Erlantz

2018-07-01

Structural colour is a phenomenon found in nature, which provides plants and animals with vibrant optical properties. The production of this colour is based on the interaction of incident light with the hierarchical organisation of submicron- and micron-sized layered structures. Cellulose nanocrystals (CNCs) are anisotropic building units formed by acid hydrolysis of native cellulose microfibers, which can disperse in aqueous media to form a photonic liquid crystal. One fascinating example of the appearance of biomimetic colour is the supramolecular assembly of CNCs into iridescent layered structures that rotate along a helical screw to yield a long-range chiral nematic order. A quick, simple and engaging experiment that allows the establishment of a direct relation between the structural colour and underlying mechanism of the light interaction with these hierarchically structured materials is reported. The obtained colour changes are explained within the theoretical framework provided by Bragg’s law and may provide an easy way to observe the macroscopic manifestation of this often abstract concept.

Requirements on paramagnetic relaxation enhancement data for membrane protein structure determination by NMR.

PubMed

Gottstein, Daniel; Reckel, Sina; Dötsch, Volker; Güntert, Peter

2012-06-06

Nuclear magnetic resonance (NMR) structure calculations of the α-helical integral membrane proteins DsbB, GlpG, and halorhodopsin show that distance restraints from paramagnetic relaxation enhancement (PRE) can provide sufficient structural information to determine their structure with an accuracy of about 1.5 Å in the absence of other long-range conformational restraints. Our systematic study with simulated NMR data shows that about one spin label per transmembrane helix is necessary for obtaining enough PRE distance restraints to exclude wrong topologies, such as pseudo mirror images, if only limited other NMR restraints are available. Consequently, an experimentally realistic amount of PRE data enables α-helical membrane protein structure determinations that would not be feasible with the very limited amount of conventional NOESY data normally available for these systems. These findings are in line with our recent first de novo NMR structure determination of a heptahelical integral membrane protein, proteorhodopsin, that relied extensively on PRE data. Copyright © 2012 Elsevier Ltd. All rights reserved.

Nonlinear Laser Lithography implementation for both ``normal'' and ``anomalous'' laser induced periodic structuring

NASA Astrophysics Data System (ADS)

Pavlov, Ihor; Tokel, Onur; Yavuz, Ozgun; Makey, Ghaith; Ilday, Omer; Omer Ilday Team

Laser Induced Periodic Surface Structuring (LIPSS) is one of the most prominent directions in laser-material interaction due to both practical and theoretical importance, especially after the discovery of Nonlinear Laser Lithography (NLL), which opens new area for industrial application of LIPSS as an effective tool for controllable, highly ordered large area nanostructuring. LIPSS appear on the surface under laser beam in the form of periodical lines. The LIPSS, that appear perpendicular to laser polarization are called ``normal'', in contrast to ``anomalous'' LIPSS appearing parallel to the polarization. Although, NLL technique was already demonstrated for ``normal'' and ``anomalous'' LIPSS separately, up to now, there is no clear understanding of switching mechanism between these two modes. In presented paper we have shown that the mechanism relies on interplay between two feedbacks: long range, low intensity dipole-like scattering of light along the surface, and short range, high intensity plasmon-polariton wave. For the first time, we are able to create both types of LIPSS on the same surface by controlling these two feedbacks, obtaining highly-ordered large-area structured patterns in both modes.

Theory and computer simulation of hard-core Yukawa mixtures: thermodynamical, structural and phase coexistence properties.

PubMed

Mkanya, Anele; Pellicane, Giuseppe; Pini, Davide; Caccamo, Carlo

2017-09-13

We report extensive calculations, based on the modified hypernetted chain (MHNC) theory, on the hierarchical reference theory (HRT), and on Monte Carlo simulations, of thermodynamical, structural and phase coexistence properties of symmetric binary hard-core Yukawa mixtures (HCYM) with attractive interactions at equal species concentration. The obtained results are throughout compared with those available in the literature for the same systems. It turns out that the MHNC predictions for thermodynamic and structural quantities are quite accurate in comparison with the MC data. The HRT is equally accurate for thermodynamics, and slightly less accurate for structure. Liquid-vapor (LV) and liquid-liquid (LL) consolute coexistence conditions as emerging from simulations, are also highly satisfactorily reproduced by both the MHNC and HRT for relatively long ranged potentials. When the potential range reduces, the MHNC faces problems in determining the LV binodal line; however, the LL consolute line and the critical end point (CEP) temperature and density turn out to be still satisfactorily predicted within this theory. The HRT also predicts with good accuracy the CEP position. The possibility of employing liquid state theories HCYM for the purpose of reliably determining phase equilibria in multicomponent colloidal fluids of current technological interest, is discussed.

Theory and computer simulation of hard-core Yukawa mixtures: thermodynamical, structural and phase coexistence properties

NASA Astrophysics Data System (ADS)

Mkanya, Anele; Pellicane, Giuseppe; Pini, Davide; Caccamo, Carlo

2017-09-01

We report extensive calculations, based on the modified hypernetted chain (MHNC) theory, on the hierarchical reference theory (HRT), and on Monte Carlo simulations, of thermodynamical, structural and phase coexistence properties of symmetric binary hard-core Yukawa mixtures (HCYM) with attractive interactions at equal species concentration. The obtained results are throughout compared with those available in the literature for the same systems. It turns out that the MHNC predictions for thermodynamic and structural quantities are quite accurate in comparison with the MC data. The HRT is equally accurate for thermodynamics, and slightly less accurate for structure. Liquid-vapor (LV) and liquid-liquid (LL) consolute coexistence conditions as emerging from simulations, are also highly satisfactorily reproduced by both the MHNC and HRT for relatively long ranged potentials. When the potential range reduces, the MHNC faces problems in determining the LV binodal line; however, the LL consolute line and the critical end point (CEP) temperature and density turn out to be still satisfactorily predicted within this theory. The HRT also predicts with good accuracy the CEP position. The possibility of employing liquid state theories HCYM for the purpose of reliably determining phase equilibria in multicomponent colloidal fluids of current technological interest, is discussed.

Long-Range Correlations in Sentence Series from A Story of the Stone

PubMed Central

Yang, Tianguang; Gu, Changgui; Yang, Huijie

2016-01-01

A sentence is the natural unit of language. Patterns embedded in series of sentences can be used to model the formation and evolution of languages, and to solve practical problems such as evaluating linguistic ability. In this paper, we apply de-trended fluctuation analysis to detect long-range correlations embedded in sentence series from A Story of the Stone, one of the greatest masterpieces of Chinese literature. We identified a weak long-range correlation, with a Hurst exponent of 0.575±0.002 up to a scale of 104. We used the structural stability to confirm the behavior of the long-range correlation, and found that different parts of the series had almost identical Hurst exponents. We found that noisy records can lead to false results and conclusions, even if the noise covers a limited proportion of the total records (e.g., less than 1%). Thus, the structural stability test is an essential procedure for confirming the existence of long-range correlations, which has been widely neglected in previous studies. Furthermore, a combination of de-trended fluctuation analysis and diffusion entropy analysis demonstrated that the sentence series was generated by a fractional Brownian motion. PMID:27648941

Long-Range Correlations in Sentence Series from A Story of the Stone.

PubMed

Yang, Tianguang; Gu, Changgui; Yang, Huijie

2016-01-01

A sentence is the natural unit of language. Patterns embedded in series of sentences can be used to model the formation and evolution of languages, and to solve practical problems such as evaluating linguistic ability. In this paper, we apply de-trended fluctuation analysis to detect long-range correlations embedded in sentence series from A Story of the Stone, one of the greatest masterpieces of Chinese literature. We identified a weak long-range correlation, with a Hurst exponent of 0.575±0.002 up to a scale of 104. We used the structural stability to confirm the behavior of the long-range correlation, and found that different parts of the series had almost identical Hurst exponents. We found that noisy records can lead to false results and conclusions, even if the noise covers a limited proportion of the total records (e.g., less than 1%). Thus, the structural stability test is an essential procedure for confirming the existence of long-range correlations, which has been widely neglected in previous studies. Furthermore, a combination of de-trended fluctuation analysis and diffusion entropy analysis demonstrated that the sentence series was generated by a fractional Brownian motion.

Role of short-range correlation in facilitation of wave propagation in a long-range ladder chain

NASA Astrophysics Data System (ADS)

Farzadian, O.; Niry, M. D.

2018-09-01

We extend a new method for generating a random chain, which has a kind of short-range correlation induced by a repeated sequence while retaining long-range correlation. Three distinct methods are considered to study the localization-delocalization transition of mechanical waves in one-dimensional disordered media with simultaneous existence of short and long-range correlation. First, a transfer-matrix method was used to calculate numerically the localization length of a wave in a binary chain. We found that the existence of short-range correlation in a long-range correlated chain can increase the localization length at the resonance frequency Ωc. Then, we carried out an analytical study of the delocalization properties of the waves in correlated disordered media around Ωc. Finally, we apply a dynamical method based on the direct numerical simulation of the wave equation to study the propagation of waves in the correlated chain. Imposing short-range correlation on the long-range background will lead the propagation to super-diffusive transport. The results obtained with all three methods are in agreement with each other.

Jupiter before Juno: State of the atmosphere at cloud level in 2016 from PlanetCam observations in the 0.4-1.7 microns wavelength range and amateur observations in the visible

NASA Astrophysics Data System (ADS)

Hueso, Ricardo; Sanchez-Lavega, Agustin; Perez-Hoyos, Santiago; Rojas, Jose Felix; Iñurrigarro, Peio; Mendikoa, Iñigo; Go, Christopher; PVOL-IOPW Team

2016-10-01

The arrival of Juno to Jupiter provides a unique opportunity to link findings of the inner structure of the planet with astronomical observations of its meteorology at cloud level. Long time base observations of Jupiter's atmosphere before and during the Juno mission are critical in providing context to Junocam observations and may benefit the interpretation of the MWR data on the lower atmosphere structure as well as Juno data on the depth of the zonal winds. We have performed a long campaign of observations in the visible with the PlanetCam lucky imaging instrument in the 2.2m telescope at Calar Alto Observatory in Spain with observations obtained in December 2015 and in March, May, June and July 2016. In observations under good atmospheric seeing, the instrument allows to obtain images with a spatial resolution of 0.05'' in the visible and 0.1'' from 1.0 to 1.7 microns. The later is an interesting range of wavelengths for observing Jupiter because of the existence of several strong and weak methane absorption bands not generally used in high-resolution ground-based observations of the planet. A combination of images using narrow filters centered in methane absorption bands and their adjacent continuum allows studying the vertical structure of the clouds at horizontal spatial scales of 350-1000 km over the planet depending on the atmospheric seeing and filter used. The best images can be further processed showing features at spatial resolutions of about 150 km. We have also monitored the state of the atmosphere with images obtained by amateur astronomers contributing to the Planetary Virtual Observatory Laboratory database (http://pvol.ehu.eus). Based on both datasets we present zonal winds from -70 to +75 deg with an accuracy of 10 m/s in the low latitudes and 25 m/s in subpolar latitudes. Relative altitude maps of features observed in bands J, H and others with different methane absorption will be presented.

Structural characteristics and properties of the regenerated silk fibroin prepared from formic acid.

PubMed

Um, I C; Kweon, H Y; Park, Y H; Hudson, S

2001-08-20

Structural characteristics and thermal and solution properties of the regenerated silk fibroin (SF) prepared from formic acid (FU) were compared with those of SF from water (AU). According to the turbidity and shear viscosity measurement, SF formic acid solution was stable and transparent, no molecular aggregations occurred. The sample FU exhibited the beta-sheet structure, while AU random coil conformation using Fourier transform infrared (FTIR), X-ray diffraction (XRD), and differential scanning calorimetry. The effects of methanol treatment on samples were also examined. According to the measurement of crystallinity (XRD) and crystallinity index (FTIR), the concept of long/short-range ordered structure formation was proposed. Long-range ordered crystallites are predominantly formed for methanol treated SF film while SF film cast from formic acid favors the formation of short-range ordered structure. The relaxation temperatures of SF films measured by dynamic thermomechanical analysis supported the above mechanism due to the sensitivity of relaxation temperature on the short-range order.

Mosaic organization of DNA nucleotides

NASA Technical Reports Server (NTRS)

Peng, C. K.; Buldyrev, S. V.; Havlin, S.; Simons, M.; Stanley, H. E.; Goldberger, A. L.

1994-01-01

Long-range power-law correlations have been reported recently for DNA sequences containing noncoding regions. We address the question of whether such correlations may be a trivial consequence of the known mosaic structure ("patchiness") of DNA. We analyze two classes of controls consisting of patchy nucleotide sequences generated by different algorithms--one without and one with long-range power-law correlations. Although both types of sequences are highly heterogenous, they are quantitatively distinguishable by an alternative fluctuation analysis method that differentiates local patchiness from long-range correlations. Application of this analysis to selected DNA sequences demonstrates that patchiness is not sufficient to account for long-range correlation properties.

Long-range dependence and multifractality in the term structure of LIBOR interest rates

NASA Astrophysics Data System (ADS)

Cajueiro, Daniel O.; Tabak, Benjamin M.

2007-01-01

In this paper we present evidence of long-range dependence in LIBOR interest rates. We study a data set from 2000 to 2005, for six different currencies and various maturities. Empirical results suggest that the degree of long-range dependence decreases with maturity, with the exception of interest rates on Japanese Yen and on Indonesian Rupiah. Furthermore, interest rates have a multifractal nature and the degree of multifractality is much stronger for Indonesia (emerging market). These findings suggest that interest rates derivatives should take these features into account. Furthermore, fixed income risk and portfolio management should incorporate long-range dependence in the modeling of interest rates.

van der Waals three-body force shell model (VTSM) for the lattice dynamical studies of thallous bromide

NASA Astrophysics Data System (ADS)

Tiwari, Sarvesh K.; Pandey, L. K.; Shukla, Lal Ji; Upadhyaya, K. S.

2009-12-01

The van der Waals three-body force shell model (VTSM) has been developed by modifying the three-body force shell model (TSM) for the lattice dynamics of ionic crystals with cesium chloride (CsCl) structure. This new model incorporates van der Waals interactions along with long-range Coulomb interactions, three-body interactions and short-range second neighbour interactions in the framework of a rigid shell model (RSM). In the present paper, VTSM has been used to study the lattice dynamics of thallous bromide (TlBr), from which adequacy of VTSM has been established. A comparative study of the dynamical behaviour of TlBr has also been done between the present model and TSM, the model over which modification has been made to obtain the present model VTSM. Good agreement has been observed between the theoretical and experimental results, which give confidence that it is an appropriate model for the complete description of ionic crystals with CsCl structure.

Long-range correction for tight-binding TD-DFT

DOE Office of Scientific and Technical Information (OSTI.GOV)

Humeniuk, Alexander; Mitrić, Roland, E-mail: roland.mitric@uni-wuerzburg.de

2015-10-07

We present two improvements to the tight-binding approximation of time-dependent density functional theory (TD-DFTB): First, we add an exact Hartree-Fock exchange term, which is switched on at large distances, to the ground state Hamiltonian and similarly to the coupling matrix that enters the linear response equations for the calculation of excited electronic states. We show that the excitation energies of charge transfer states are improved relative to the standard approach without the long-range correction by testing the method on a set of molecules from the database in Peach et al. [J. Chem. Phys. 128, 044118 (2008)] which are known tomore » exhibit problematic charge transfer states. The degree of spatial overlap between occupied and virtual orbitals indicates where TD-DFTB and long-range corrected TD-DFTB (lc-TD-DFTB) can be expected to produce large errors. Second, we improve the calculation of oscillator strengths. The transition dipoles are obtained from Slater Koster files for the dipole matrix elements between valence orbitals. In particular, excitations localized on a single atom, which appear dark when using Mulliken transition charges, acquire a more realistic oscillator strength in this way. These extensions pave the way for using lc-TD-DFTB to describe the electronic structure of large chromophoric polymers, where uncorrected TD-DFTB fails to describe the high degree of conjugation and produces spurious low-lying charge transfer states.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhu, Fan, E-mail: zf5016@126.com; Center of Ultra-precision Optoelectronic Instrument Engineering, Harbin Institute of Technology, Harbin 150080; Tan, Xinran

An autocollimation (AC) setup with ultra-high resolution and stability for micro-angle measurement is presented. The telephoto objective, which is characterized in long focal length at a compact structure size, and the optical enlargement unit, which can magnify the image displacement to improve its measurement resolution and accuracy, are used to obtain an ultra-high measurement resolution of the AC. The common-path beam drift compensation is used to suppress the drift of measurement results, which is evident in the high-resolution AC, thus to obtain a high measurement stability. Experimental results indicate that an effective resolution of better than 0.0005 arc sec (2.42more » nrad) over a measurement range of ±30 arc sec and a 2-h stability of 0.0061 arc sec (29.57 nrad) can be achieved.« less

Large-scale molecular dynamics simulation of DNA: implementation and validation of the AMBER98 force field in LAMMPS.

PubMed

Grindon, Christina; Harris, Sarah; Evans, Tom; Novik, Keir; Coveney, Peter; Laughton, Charles

2004-07-15

Molecular modelling played a central role in the discovery of the structure of DNA by Watson and Crick. Today, such modelling is done on computers: the more powerful these computers are, the more detailed and extensive can be the study of the dynamics of such biological macromolecules. To fully harness the power of modern massively parallel computers, however, we need to develop and deploy algorithms which can exploit the structure of such hardware. The Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) is a scalable molecular dynamics code including long-range Coulomb interactions, which has been specifically designed to function efficiently on parallel platforms. Here we describe the implementation of the AMBER98 force field in LAMMPS and its validation for molecular dynamics investigations of DNA structure and flexibility against the benchmark of results obtained with the long-established code AMBER6 (Assisted Model Building with Energy Refinement, version 6). Extended molecular dynamics simulations on the hydrated DNA dodecamer d(CTTTTGCAAAAG)(2), which has previously been the subject of extensive dynamical analysis using AMBER6, show that it is possible to obtain excellent agreement in terms of static, dynamic and thermodynamic parameters between AMBER6 and LAMMPS. In comparison with AMBER6, LAMMPS shows greatly improved scalability in massively parallel environments, opening up the possibility of efficient simulations of order-of-magnitude larger systems and/or for order-of-magnitude greater simulation times.

Segmentation of time series with long-range fractal correlations

PubMed Central

Bernaola-Galván, P.; Oliver, J.L.; Hackenberg, M.; Coronado, A.V.; Ivanov, P.Ch.; Carpena, P.

2012-01-01

Segmentation is a standard method of data analysis to identify change-points dividing a nonstationary time series into homogeneous segments. However, for long-range fractal correlated series, most of the segmentation techniques detect spurious change-points which are simply due to the heterogeneities induced by the correlations and not to real nonstationarities. To avoid this oversegmentation, we present a segmentation algorithm which takes as a reference for homogeneity, instead of a random i.i.d. series, a correlated series modeled by a fractional noise with the same degree of correlations as the series to be segmented. We apply our algorithm to artificial series with long-range correlations and show that it systematically detects only the change-points produced by real nonstationarities and not those created by the correlations of the signal. Further, we apply the method to the sequence of the long arm of human chromosome 21, which is known to have long-range fractal correlations. We obtain only three segments that clearly correspond to the three regions of different G + C composition revealed by means of a multi-scale wavelet plot. Similar results have been obtained when segmenting all human chromosome sequences, showing the existence of previously unknown huge compositional superstructures in the human genome. PMID:23645997

Development of a long-gauge vibration sensor

NASA Astrophysics Data System (ADS)

Kung, Peter; Comanici, Maria I.

2014-06-01

Recently, we found that by terminating a long length of fiber of up to 2 km with an in-fiber cavity structure, the entire structure can detect vibrations over a frequency range from 5 Hz to 100 Hz. We want to determine whether the structure (including packaging) can be optimized to detect vibrations at even higher frequencies. The structure can be used as a distributed vibration sensor mounted on large motors and other rotating machines to capture the entire frequency spectrum of the associated vibration signals, and therefore, replace the many accelerometers, which add to the maintenance cost. Similarly, it will help detect in-slot vibrations which cause intermittent contact leading to sparking under high voltages inside air-cooled generators. However, that will require the sensor to detect frequencies associated with vibration sparking, ranging from 6 kHz to 15 kHz. Then, at even higher frequencies, the structure can be useful to detect acoustic vibrations (30 kHz to 150 kHz) associated with partial discharge (PD) in generators and transformers. Detecting lower frequencies in the range 2 Hz to 200 Hz makes the sensor suitable for seismic studies and falls well into the vibrations associated with rotating machines. Another application of interest is corrosion detection in large re-enforced concrete structures by inserting the sensor along a long hole drilled around structures showing signs of corrosion. The frequency response for the proposed long-gauge vibration sensor depends on packaging.

Largo hot water system long range thermal performance test report, addendum

NASA Technical Reports Server (NTRS)

1978-01-01

The test procedure used and the test results obtained during the long range thermal performance tests of the LARGO Solar Hot Water System under natural environmental conditions are presented. Objectives of these tests were to determine the amount of energy collected, the amount of power required for system operation, system efficiency, temperature distribution, and system performance degradation.

Monitoring long-range electron transfer pathways in proteins by stimulated attosecond broadband X-ray Raman spectroscopy

DOE PAGES

Zhang, Yu; Biggs, Jason D.; Govind, Niranjan; ...

2014-10-09

In this study, long-range electron transfer (ET) plays a key role in many biological energy conversion and synthesis processes. We show that nonlinear spectroscopy with attosecond X-ray pulses provides a real time movie of the evolving oxidation states and electron densities around atoms, and can probe these processes with high spatial and temporal resolution. This is demonstrated in a simulation study of the stimulated X-ray Raman (SXRS) signals in Re-modified azurin, which had long served as a benchmark for long-range ET in proteins. Nonlinear SXRS signals are sensitive to the local electronic structure and should offer a novel window formore » long-range ET.« less

Order-disorder effects in structure and color relation of photonic-crystal-type nanostructures in butterfly wing scales.

PubMed

Márk, Géza I; Vértesy, Zofia; Kertész, Krisztián; Bálint, Zsolt; Biró, László P

2009-11-01

In order to study local and global order in butterfly wing scales possessing structural colors, we have developed a direct space algorithm, based on averaging the local environment of the repetitive units building up the structure. The method provides the statistical distribution of the local environments, including the histogram of the nearest-neighbor distance and the number of nearest neighbors. We have analyzed how the different kinds of randomness present in the direct space structure influence the reciprocal space structure. It was found that the Fourier method is useful in the case of a structure randomly deviating from an ordered lattice. The direct space averaging method remains applicable even for structures lacking long-range order. Based on the first Born approximation, a link is established between the reciprocal space image and the optical reflectance spectrum. Results calculated within this framework agree well with measured reflectance spectra because of the small width and moderate refractive index contrast of butterfly scales. By the analysis of the wing scales of Cyanophrys remus and Albulina metallica butterflies, we tested the methods for structures having long-range order, medium-range order, and short-range order.

Order-disorder effects in structure and color relation of photonic-crystal-type nanostructures in butterfly wing scales

NASA Astrophysics Data System (ADS)

Márk, Géza I.; Vértesy, Zofia; Kertész, Krisztián; Bálint, Zsolt; Biró, László P.

2009-11-01

In order to study local and global order in butterfly wing scales possessing structural colors, we have developed a direct space algorithm, based on averaging the local environment of the repetitive units building up the structure. The method provides the statistical distribution of the local environments, including the histogram of the nearest-neighbor distance and the number of nearest neighbors. We have analyzed how the different kinds of randomness present in the direct space structure influence the reciprocal space structure. It was found that the Fourier method is useful in the case of a structure randomly deviating from an ordered lattice. The direct space averaging method remains applicable even for structures lacking long-range order. Based on the first Born approximation, a link is established between the reciprocal space image and the optical reflectance spectrum. Results calculated within this framework agree well with measured reflectance spectra because of the small width and moderate refractive index contrast of butterfly scales. By the analysis of the wing scales of Cyanophrys remus and Albulina metallica butterflies, we tested the methods for structures having long-range order, medium-range order, and short-range order.

Field dependence of the magnetic correlations of the frustrated magnet SrDy 2 O 4

DOE PAGES

Gauthier, N.; Fennell, A.; Prévost, B.; ...

2017-05-30

Tmore » he frustrated magnet SrDy 2 O 4 exhibits a field-induced phase with a magnetization plateau at 1 / 3 of the saturation value for magnetic fields applied along the b axis. We report here a neutron scattering study of the nature and symmetry of the magnetic order in this field-induced phase. Below ≈ 0.5 K, there are strong hysteretic effects, and the order is short- or long-ranged for zero-field and field cooling, respectively. We find that the long-range ordered magnetic structure within the zigzag chains is identical to that expected for the one-dimensional axial next-nearest neighbor Ising (ANNNI) model in longitudinal fields. he long-range ordered structure in field contrasts with the short-range order found at zero field, and is most likely reached through enhanced quantum fluctuations with increasing fields.« less

Field dependence of the magnetic correlations of the frustrated magnet SrDy2O4

NASA Astrophysics Data System (ADS)

Gauthier, N.; Fennell, A.; Prévost, B.; Désilets-Benoit, A.; Dabkowska, H. A.; Zaharko, O.; Frontzek, M.; Sibille, R.; Bianchi, A. D.; Kenzelmann, M.

2017-05-01

The frustrated magnet SrDy2O4 exhibits a field-induced phase with a magnetization plateau at 1 /3 of the saturation value for magnetic fields applied along the b axis. We report here a neutron scattering study of the nature and symmetry of the magnetic order in this field-induced phase. Below T ≈0.5 K, there are strong hysteretic effects, and the order is short- or long-ranged for zero-field and field cooling, respectively. We find that the long-range ordered magnetic structure within the zigzag chains is identical to that expected for the one-dimensional axial next-nearest neighbor Ising (ANNNI) model in longitudinal fields. The long-range ordered structure in field contrasts with the short-range order found at zero field, and is probably reached through enhanced quantum fluctuations with increasing fields.

Spontaneous structural distortion of the metallic Shastry-Sutherland system Dy B4 by quadrupole-spin-lattice coupling

NASA Astrophysics Data System (ADS)

Sim, Hasung; Lee, Seongsu; Hong, Kun-Pyo; Jeong, Jaehong; Zhang, J. R.; Kamiyama, T.; Adroja, D. T.; Murray, C. A.; Thompson, S. P.; Iga, F.; Ji, S.; Khomskii, D.; Park, Je-Geun

2016-11-01

Dy B4 has a two-dimensional Shastry-Sutherland (Sh-S) lattice with strong Ising character of the Dy ions. Despite the intrinsic frustrations, it undergoes two successive transitions: a magnetic ordering at TN=20 K and a quadrupole ordering at TQ=12.5 K . From high-resolution neutron and synchrotron x-ray powder diffraction studies, we have obtained full structural information on this material in all phases and demonstrate that structural modifications occurring at quadrupolar transition lead to the lifting of frustrations inherent in the Sh-S model. Our paper thus provides a complete experimental picture of how the intrinsic frustration of the Sh-S lattice can be lifted by the coupling to quadrupole moments. We show that two other factors, i.e., strong spin-orbit coupling and long-range Ruderman-Kittel-Kasuya-Yosida (RKKY) interaction in metallic Dy B4 , play an important role in this behavior.

Elman RNN based classification of proteins sequences on account of their mutual information.

PubMed

Mishra, Pooja; Nath Pandey, Paras

2012-10-21

In the present work we have employed the method of estimating residue correlation within the protein sequences, by using the mutual information (MI) of adjacent residues, based on structural and solvent accessibility properties of amino acids. The long range correlation between nonadjacent residues is improved by constructing a mutual information vector (MIV) for a single protein sequence, like this each protein sequence is associated with its corresponding MIVs. These MIVs are given to Elman RNN to obtain the classification of protein sequences. The modeling power of MIV was shown to be significantly better, giving a new approach towards alignment free classification of protein sequences. We also conclude that sequence structural and solvent accessible property based MIVs are better predictor. Copyright © 2012 Elsevier Ltd. All rights reserved.

Frequency band enlargement of the penetrator seismometer and its application to moonquake observation

NASA Astrophysics Data System (ADS)

Yamada, Ryuhei; Nébut, Tanguy; Shiraishi, Hiroaki; Lognonné, Philippe; Kobayashi, Naoki; Tanaka, Satoshi

2015-07-01

Seismic data obtained over a broad frequency range are very useful in investigation of the internal structures of the Earth and other planetary bodies. However, planetary seismic data acquired through the NASA Apollo and Viking programs were obtained only over a very limited frequency range. To obtain effective seismic data over a broader frequency range on planetary surfaces, broadband seismometers suitable for planetary seismology must be developed. In this study, we have designed a new broadband seismometer based on a short-period seismometer whose resonant frequency is 1 Hz for future geophysical missions. The seismometer is of an electromagnetic type, light weight, small size and has good shock-durability, making it suitable for being loaded onto a penetrator, which is a small, hard-landing probe developed in the LUNAR-A Project, a previous canceled mission. We modified the short-period seismometer so as to have a flat frequency response above about 0.1 Hz and the detection limit could be lowered to cover frequencies below the frequency. This enlargement of the frequency band will allow us to investigate moonquakes for lower frequency components in which waveforms are less distorted because strong scattering due to fractured structures near the lunar surface is likely to be suppressed. The modification was achieved simply by connecting a feedback circuit to the seismometer, without making any mechanical changes to the short-period sensor. We have confirmed that the broadband seismometer exhibits the frequency response as designed and allows us to observe long-period components of small ground motions. Methods to improve the performance of the broadband seismometer from the current design are also discussed. These developments should promise to increase the opportunity for application of this small and tough seismometer in various planetary seismological missions.

Heart rate, multiple body temperature, long-range and long-life telemetry system for free-ranging animals

NASA Technical Reports Server (NTRS)

Lund, G. F.; Westbrook, R. M.; Fryer, T. B.

1980-01-01

The design details and rationale for a versatile, long-range, long-life telemetry data acquisition system for heart rates and body temperatures at multiple locations from free-ranging animals are presented. The design comprises an implantable transmitter for short to medium range transmission, a receiver retransmitter collar to be worn for long-range transmission, and a signal conditioner interface circuit to assist in signal discrimination and demodulation of receiver or tape-recorded audio outputs. Implanted electrodes are used to obtain an ECG, from which R-wave characteristics are selected to trigger a short RF pulse. Pulses carrying heart rate information are interrupted periodically by a series of pulse interval modulated RF pulses conveying temperature information sensed at desired locations by thermistors. Pulse duration and pulse sequencing are used to discriminate between heart rate and temperature pulses as well as radio frequency interference. The implanted transmitter may be used alone for medium and short-range tracking, or with a receiver-transmitter collar that employs commercial tracking equipment for transmissions of up to 12 km. A system prototype has been tested on a dog.

Long memory in international financial markets trends and short movements during 2008 financial crisis based on variational mode decomposition and detrended fluctuation analysis

NASA Astrophysics Data System (ADS)

Lahmiri, Salim

2015-11-01

The purpose of this study is to investigate long-range dependence in trend and short variation of stock market price and return series before, during, and after 2008 financial crisis. Variational mode decomposition (VMD), a newly introduced technique for signal processing, is adopted to decompose stock market data into a finite set of modes so as to obtain long term trends and short term movements of stock market data. Then, the detrended fluctuation analysis (DFA) and range scale (R/S) analysis are used to estimate Hurst exponent in each variational mode obtained from VMD. For both price and return series, the empirical results from twelve international stock markets show evidence that long term trends are persistent, whilst short term variations are anti-persistent before, during, and after 2008 financial crisis.

R2C: improving ab initio residue contact map prediction using dynamic fusion strategy and Gaussian noise filter.

PubMed

Yang, Jing; Jin, Qi-Yu; Zhang, Biao; Shen, Hong-Bin

2016-08-15

Inter-residue contacts in proteins dictate the topology of protein structures. They are crucial for protein folding and structural stability. Accurate prediction of residue contacts especially for long-range contacts is important to the quality of ab inito structure modeling since they can enforce strong restraints to structure assembly. In this paper, we present a new Residue-Residue Contact predictor called R2C that combines machine learning-based and correlated mutation analysis-based methods, together with a two-dimensional Gaussian noise filter to enhance the long-range residue contact prediction. Our results show that the outputs from the machine learning-based method are concentrated with better performance on short-range contacts; while for correlated mutation analysis-based approach, the predictions are widespread with higher accuracy on long-range contacts. An effective query-driven dynamic fusion strategy proposed here takes full advantages of the two different methods, resulting in an impressive overall accuracy improvement. We also show that the contact map directly from the prediction model contains the interesting Gaussian noise, which has not been discovered before. Different from recent studies that tried to further enhance the quality of contact map by removing its transitive noise, we designed a new two-dimensional Gaussian noise filter, which was especially helpful for reinforcing the long-range residue contact prediction. Tested on recent CASP10/11 datasets, the overall top L/5 accuracy of our final R2C predictor is 17.6%/15.5% higher than the pure machine learning-based method and 7.8%/8.3% higher than the correlated mutation analysis-based approach for the long-range residue contact prediction. http://www.csbio.sjtu.edu.cn/bioinf/R2C/Contact:hbshen@sjtu.edu.cn Supplementary data are available at Bioinformatics online. © The Author 2016. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

Anatomically correct visualization of the human upper airway using a high-speed long range optical coherence tomography system with an integrated positioning sensor

NASA Astrophysics Data System (ADS)

Jing, Joseph C.; Chou, Lidek; Su, Erica; Wong, Brian J. F.; Chen, Zhongping

2016-12-01

The upper airway is a complex tissue structure that is prone to collapse. Current methods for studying airway obstruction are inadequate in safety, cost, or availability, such as CT or MRI, or only provide localized qualitative information such as flexible endoscopy. Long range optical coherence tomography (OCT) has been used to visualize the human airway in vivo, however the limited imaging range has prevented full delineation of the various shapes and sizes of the lumen. We present a new long range OCT system that integrates high speed imaging with a real-time position tracker to allow for the acquisition of an accurate 3D anatomical structure in vivo. The new system can achieve an imaging range of 30 mm at a frame rate of 200 Hz. The system is capable of generating a rapid and complete visualization and quantification of the airway, which can then be used in computational simulations to determine obstruction sites.

Incoherent vs. coherent behavior in the normal state of copper oxide superconductors

NASA Technical Reports Server (NTRS)

Tesanovic, Zlatko

1991-01-01

The self-consistent quantum fluctuations around the mean-field Hartree-Fock state of the Hubbard model provide a very good description of the ground state and low temperature properties of a 2-D itinerant antiferromagnet. Very good agreement with numerical calculations and experimental data is obtained by including the one- and two-loop spin wave corrections to various physical quantities. In particular, the destruction of the long-range order above the Neel temperature can be understood as a spontaneous generation of a length-scale epsilon(T), which should be identified as the spin correlation length. For finite doping, the question of the Hartree-Fock starting point becomes a more complex one since an extra hole tends to self-trap in antiferromagnetic background. Such quantum defects in an underlying antiferromagnetic state can be spin-bags or vortex-like structures and tend to suppress the long-range order. If motion of the holes occurs on a time-scale shorter than the one associated with the motion of these quantum defects of a spin background, one obtains several important empirical features of the normal state of CuO superconductors like linear T-dependence of resistivity, the cusp in the tunneling density of states, etc. As opposed to a familiar Fermi-liquid behavior, the phenomenology of the above system is dominated by a large incoherent piece of a single hole propagator, resulting in many unusual normal state properties.

Evaluation of tranche in securitization and long-range Ising model

NASA Astrophysics Data System (ADS)

Kitsukawa, K.; Mori, S.; Hisakado, M.

2006-08-01

This econophysics work studies the long-range Ising model of a finite system with N spins and the exchange interaction J/N and the external field H as a model for homogeneous credit portfolio of assets with default probability Pd and default correlation ρd. Based on the discussion on the (J,H) phase diagram, we develop a perturbative calculation method for the model and obtain explicit expressions for Pd,ρd and the normalization factor Z in terms of the model parameters N and J,H. The effect of the default correlation ρd on the probabilities P(Nd,ρd) for Nd defaults and on the cumulative distribution function D(i,ρd) are discussed. The latter means the average loss rate of the“tranche” (layered structure) of the securities (e.g. CDO), which are synthesized from a pool of many assets. We show that the expected loss rate of the subordinated tranche decreases with ρd and that of the senior tranche increases linearly, which are important in their pricing and ratings.

Transitions between homogeneous phases of polar active liquids

NASA Astrophysics Data System (ADS)

Dauchot, Olivier; Nguyen Thu Lam, Khanh Dang; Schindler, Michael; EC2M Team; PCT Team

2015-03-01

Polar active liquids, composed of aligning self-propelled particle exhibit large scale collective motion. Simulations of Vicsek-like models of constant-speed point particles, aligning with their neighbors in the presence of noise, have revealed the existence of a transition towards a true long range order polar-motion phase. Generically, the homogenous polar state is unstable; non-linear propagative structures develop; and the transition is discontinuous. The long range dynamics of these systems has been successfully captured using various scheme of kinetic theories. However the complexity of the dynamics close to the transition has somewhat hindered more basics questions. Is there a simple way to predict the existence and the order of a transition to collective motion for a given microscopic dynamics? What would be the physically meaningful and relevant quantity to answer this question? Here, we tackle these questions, restricting ourselves to the study of the homogeneous phases of polar active liquids in the low density limit and obtain a very intuitive understanding of the conditions which particle interaction must satisfy to induce a transition towards collective motion.

Advanced materials for multilayer mirrors for extreme ultraviolet solar astronomy.

PubMed

Bogachev, S A; Chkhalo, N I; Kuzin, S V; Pariev, D E; Polkovnikov, V N; Salashchenko, N N; Shestov, S V; Zuev, S Y

2016-03-20

We provide an analysis of contemporary multilayer optics for extreme ultraviolet (EUV) solar astronomy in the wavelength ranges: λ=12.9-13.3  nm, λ=17-21  nm, λ=28-33  nm, and λ=58.4  nm. We found new material pairs, which will make new spaceborne experiments possible due to the high reflection efficiencies, spectral resolution, and long-term stabilities of the proposed multilayer coatings. In the spectral range λ=13  nm, Mo/Be multilayer mirrors were shown to demonstrate a better ratio of reflection efficiency and spectral resolution compared with the commonly used Mo/Si. In the spectral range λ=17-21  nm, a new multilayer structure Al/Si was proposed, which had higher spectral resolution along with comparable reflection efficiency compared with the commonly used Al/Zr multilayer structures. In the spectral range λ=30  nm, the Si/B₄C/Mg/Cr multilayer structure turned out to best obey reflection efficiency and long-term stability. The B₄C and Cr layers prevented mutual diffusion of the Si and Mg layers. For the spectral range λ=58  nm, a new multilayer Mo/Mg-based structure was developed; its reflection efficiency and long-term stability have been analyzed. We also investigated intrinsic stresses inherent for most of the multilayer structures and proposed possibilities for stress elimination.

Ultra-widely tunable long-period holey-fiber grating by the use of mechanical pressure.

PubMed

Ceballos-Herrera, D E; Torres-Gómez, I; Martínez-Ríos, A; Anzueto-Sánchez, G; Alvarez-Chávez, J A; Selvas-Aguilar, R; Sánchez-Mondragón, J J

2007-01-20

We report an ultra-widely tunable long-period holey-fiber grating, which combines the wide-range single-mode behavior and transverse strain sensitivity of the holey fibers with the advantages of mechanically induced long-period fiber gratings. We obtain a versatile widely tunable long-period holey-fiber grating with attractive transmission spectral characteristics for optical communications, fiber-based amplifiers, and lasers. The mechanically induced long-period holey-fiber grating shows a continuous tuning range over 500 nm, more than 12 dB depth notches with less than 0.75 dB out-of-band losses, and bandwidth control from 10 to 40 nm.

Calculation of long range forces and their applications in determining gaseous properties

NASA Technical Reports Server (NTRS)

Singh, J. J.

1979-01-01

A discussion of various theoretical and experimental techniques for the calculation of long range interaction between two atomic systems at moderate separation is presented. Some applications of these techniques for obtaining gaseous properties are described. The forces between neutral molecules and metallic surfaces are also discussed and numerical values of heats of adsorption for a number of systems are calculated.

Functional and anatomic results after creation of a neovagina according to Wharton-Sheares-George in patients with Mayer-Rokitansky-Küster-Hauser syndrome-long-term follow-up.

PubMed

Walch, Katharina; Kowarik, Eleen; Leithner, Katharina; Schätz, Theresa; Dörfler, Daniela; Wenzl, René

2011-08-01

To evaluate the long-term outcomes and degree of satisfaction after neovaginoplasty according to Wharton-Sheares-George in women with Mayer-Rokitansky-Küster-Hauser syndrome. Open, monocentric follow-up study. University hospital and referral center for pediatric and adolescent gynecology. Ten patients with Mayer-Rokitansky-Küster-Hauser syndrome with neovaginas created according to Wharton-Sheares-George 3 to 77 months ago. Gynecologic follow-up examination, including vaginal swab, bacterial culture, Papanicolaou smear, hybrid capture test for human papillomavirus typing, biopsy, pelvic ultrasound, and 2 questionnaires concerning global quality of life and degree of sexual satisfaction. Satisfaction with sexual function, quality of life, length and width of neovagina, structure of vaginal epithelium, and type of bacterial colonization. Functional long-term follow-up results showed a high subjective degree of general well-being and sexual satisfaction in affected women. A satisfactory neovaginal length (mean, 8.3 ± 1.06 cm; range, 7-10 cm) and width (mean, 3.3 ± 0.5 cm; range, 2.5-4 cm) was obtained. As revealed by smears and biopsy, the neovagina resembled a natural vagina with regard to type of bacterial colonization and structure of epithelium. The goal of any method of creating a neovagina is to provide the patient the possibility to have satisfactory sexual intercourse and to enhance well-being and quality of life. These aims can be achieved by creating a neovagina according to Wharton-Sheares-George. Copyright © 2011 American Society for Reproductive Medicine. Published by Elsevier Inc. All rights reserved.

Linear response theory for long-range interacting systems in quasistationary states.

PubMed

Patelli, Aurelio; Gupta, Shamik; Nardini, Cesare; Ruffo, Stefano

2012-02-01

Long-range interacting systems, while relaxing to equilibrium, often get trapped in long-lived quasistationary states which have lifetimes that diverge with the system size. In this work, we address the question of how a long-range system in a quasistationary state (QSS) responds to an external perturbation. We consider a long-range system that evolves under deterministic Hamilton dynamics. The perturbation is taken to couple to the canonical coordinates of the individual constituents. Our study is based on analyzing the Vlasov equation for the single-particle phase-space distribution. The QSS represents a stable stationary solution of the Vlasov equation in the absence of the external perturbation. In the presence of small perturbation, we linearize the perturbed Vlasov equation about the QSS to obtain a formal expression for the response observed in a single-particle dynamical quantity. For a QSS that is homogeneous in the coordinate, we obtain an explicit formula for the response. We apply our analysis to a paradigmatic model, the Hamiltonian mean-field model, which involves particles moving on a circle under Hamiltonian dynamics. Our prediction for the response of three representative QSSs in this model (the water-bag QSS, the Fermi-Dirac QSS, and the Gaussian QSS) is found to be in good agreement with N-particle simulations for large N. We also show the long-time relaxation of the water-bag QSS to the Boltzmann-Gibbs equilibrium state. © 2012 American Physical Society

Five ab initio potential energy and dipole moment surfaces for hydrated NaCl and NaF. I. Two-body interactions.

PubMed

Wang, Yimin; Bowman, Joel M; Kamarchik, Eugene

2016-03-21

We report full-dimensional, ab initio-based potentials and dipole moment surfaces for NaCl, NaF, Na(+)H2O, F(-)H2O, and Cl(-)H2O. The NaCl and NaF potentials are diabatic ones that dissociate to ions. These are obtained using spline fits to CCSD(T)/aug-cc-pV5Z energies. In addition, non-linear least square fits using the Born-Mayer-Huggins potential are presented, providing accurate parameters based strictly on the current ab initio energies. The long-range behavior of the NaCl and NaF potentials is shown to go, as expected, accurately to the point-charge Coulomb interaction. The three ion-H2O potentials are permutationally invariant fits to roughly 20,000 coupled cluster CCSD(T) energies (awCVTZ basis for Na(+) and aVTZ basis for Cl(-) and F(-)), over a large range of distances and H2O intramolecular configurations. These potentials are switched accurately in the long range to the analytical ion-dipole interactions, to improve computational efficiency. Dipole moment surfaces are fits to MP2 data; for the ion-ion cases, these are well described in the intermediate- and long-range by the simple point-charge expression. The performance of these new fits is examined by direct comparison to additional ab initio energies and dipole moments along various cuts. Equilibrium structures, harmonic frequencies, and electronic dissociation energies are also reported and compared to direct ab initio results. These indicate the high fidelity of the new PESs.

Strategic Long Range Planning for Universities. AIR Forum 1980 Paper.

ERIC Educational Resources Information Center

Baker, Michael E.

The use of strategic long-range planning at Carnegie-Mellon University (CMU) is discussed. A structure for strategic planning analysis that integrates existing techniques is presented, and examples of planning activities at CMU are included. The key concept in strategic planning is competitive advantage: if a university has a competitive…

Measurement of long-range pseudorapidity correlations and azimuthal harmonics in s N N = 5.02  TeV proton-lead collisions with the ATLAS detector

DOE PAGES

Aad, G.; Abbott, B.; Abdallah, J.; ...

2014-10-09

We present measurements of two-particle correlation functions and the first five azimuthal harmonics, v 1 to v 5, using 28 nb₋1 of p+Pb collisions at a nucleon-nucleon center-of-mass energy of √ sNN =5.02 TeV measured with the ATLAS detector at the LHC. Significant long-range “ridgelike” correlations are observed for pairs with small relative azimuthal angle (|ΔΦ|2π/3) over the transverse momentum range 0.4T<12 GeV and in different intervals of event activity. The event activity is defined by either the number of reconstructed tracks or the total transverse energy on the Pb-fragmentation side. The azimuthal structure of such long-range correlations is Fouriermore » decomposed to obtain the harmonics v n as a function of p T and event activity. The extracted v n values for n = 2 to 5 decrease with n. The v 2 and v 3 values are found to be positive in the measured p T range. The v 1 is also measured as a function of p T and is observed to change sign around p T ≈ 1.5–2.0 GeV and then increase to about 0.1 for p T>4 GeV. The v 2(p T), v 3(p T), and v 4(p T) are compared to the v n coefficients in Pb+Pb collisions at √ sNN = 2.76 TeV with similar event multiplicities. Reasonable agreement is observed after accounting for the difference in the average p T of particles produced in the two collision systems.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sainato, Michela; Shevitski, Brian; Sahu, Ayaskanta

Self-assembly of semiconductor nanocrystals (NCs) into two-dimensional patterns or three-dimensional (2- 3D) superstructures has emerged as a promising low-cost route to generate thin-film transistors and solar cells with superior charge transport because of enhanced electronic coupling between the NCs. Here, we show that lead sulfide (PbS) NCs solids featuring either short-range (disordered glassy solids, GSs) or long-range (superlattices, SLs) packing order are obtained solely by controlling deposition conditions of colloidal solution of NCs. In this study, we demonstrate the use of the evaporation-driven self-assembly method results in PbS NC SL structures that are observed over an area of 1 mmmore » × 100 μm, with long-range translational order of up to 100 nm. A number of ordered domains appear to have nucleated simultaneously and grown together over the whole area, imparting a polycrystalline texture to the 3D SL films. By contrast, a conventional, optimized spin-coating deposition method results in PbS NC glassy films with no translational symmetry and much shorter-range packing order in agreement with state-of-the-art reports. Further, we investigate the electronic properties of both SL and GS films, using a field-effect transistor configuration as a test platform. The long-range ordering of the PbS NCs into SLs leads to semiconducting NC-based solids, the mobility (μ) of which is 3 orders of magnitude higher than that of the disordered GSs. Furthemore, although spin-cast GSs of PbS NCs have weak ambipolar behavior with limited gate tunability, SLs of PbS NCs show a clear p-type behavior with significantly higher conductivities.« less

Effect of concentration of molecular crowder on the unfolding force distribution: emergence of a long tail

NASA Astrophysics Data System (ADS)

Kumar, Sanjiv; Singh, Amit Raj; Giri, Debaprasad; Kumar, Sanjay

2017-03-01

We investigate the force induced unfolding transitions of a polymer in presence of crowding particles over a wide range of conditions. The polymer conformations are specified by the reaction coordinate i.e. end-to-end distance and the quality of the solvent. Crowding distribution is obtained through the percolation process, which gives rise to a distribution of clusters of different shapes and sizes starting from isolated disorder sites up to clusters with an extent spanning the entire system. It was shown here that the polymer structures are altered by such distributions and induces an array of structural changes in the form of intermediate states. It was found that the mechanical stability of polymer was insensitive at lower concentration, but increases at higher concentration. This is in accordance with experiments. Exact results based on a short polymer revealed that there is emergence of a long tail in the unfolding force distributions. This is less visible at lower concentration, but has significant contribution at higher concentration. This important feature either was overlooked or not explored so far, and therefore, needs further investigation.

Non-iridescent structural colors from uniform-sized SiO2 colloids

NASA Astrophysics Data System (ADS)

Topçu, Gökhan; Güner, Tuğrul; Demir, Mustafa M.

2018-05-01

Structural colors have recently attracted interest from diverse fields of research due to their ease of fabrication and eco-friendliness. These types of colors are, in principle, achieved by periodically arranged submicron-diameter colloidal particles. The interaction of light with a structure containing long-range ordered colloidal particles leads to coloration; this usually varies depending on the angle of observation (iridescence). However, the majority of the applications demand constant color that is independent of the viewing angle (non-iridescence). In this work, silica colloids were obtained using the Stöber method at different sizes from 150 to 300 nm in an alcoholic dispersion. The casting of the dispersion on a substrate leaves behind a photonic crystal showing a colorful iridescent film. However, centrifugation and redispersion of the SiO2 particles into fresh solvent may cause the formation of small, aggregated silica domains in the new dispersion. The casting of this dispersion allows for the development of photonic glass, presumably due to the accumulation of aggregates showing stable colloidal film independent of viewing angle. Moreover, depending on the size of the silica colloids, non-iridescent photonic glasses with various colors (violet, blue, green, and orange) are obtained.

Structural and molecular interrogation of intact biological systems

PubMed Central

Chung, Kwanghun; Wallace, Jenelle; Kim, Sung-Yon; Kalyanasundaram, Sandhiya; Andalman, Aaron S.; Davidson, Thomas J.; Mirzabekov, Julie J.; Zalocusky, Kelly A.; Mattis, Joanna; Denisin, Aleksandra K.; Pak, Sally; Bernstein, Hannah; Ramakrishnan, Charu; Grosenick, Logan; Gradinaru, Viviana; Deisseroth, Karl

2014-01-01

Obtaining high-resolution information from a complex system, while maintaining the global perspective needed to understand system function, represents a key challenge in biology. Here we address this challenge with a method (termed CLARITY) for the transformation of intact tissue into a nanoporous hydrogel-hybridized form (crosslinked to a three-dimensional network of hydrophilic polymers) that is fully assembled but optically transparent and macromolecule-permeable. Using mouse brains, we show intact-tissue imaging of long-range projections, local circuit wiring, cellular relationships, subcellular structures, protein complexes, nucleic acids and neurotransmitters. CLARITY also enables intact-tissue in situ hybridization, immunohistochemistry with multiple rounds of staining and de-staining in non-sectioned tissue, and antibody labelling throughout the intact adult mouse brain. Finally, we show that CLARITY enables fine structural analysis of clinical samples, including non-sectioned human tissue from a neuropsychiatric-disease setting, establishing a path for the transmutation of human tissue into a stable, intact and accessible form suitable for probing structural and molecular underpinnings of physiological function and disease. PMID:23575631

von Kármán-Howarth equation for three-dimensional two-fluid plasmas.

PubMed

Andrés, N; Mininni, P D; Dmitruk, P; Gómez, D O

2016-06-01

We derive the von Kármán-Howarth equation for a full three-dimensional incompressible two-fluid plasma. In the long-time limit and for very large Reynolds numbers we obtain the equivalent of the hydrodynamic "four-fifths" law. This exact law predicts the scaling of the third-order two-point correlation functions, and puts a strong constraint on the plasma turbulent dynamics. Finally, we derive a simple expression for the 4/5 law in terms of third-order structure functions, which is appropriate for comparison with in situ measurements in the solar wind at different spatial ranges.

Thermodynamic model of a solid with RKKY interaction and magnetoelastic coupling

NASA Astrophysics Data System (ADS)

Balcerzak, T.; Szałowski, K.; Jaščur, M.

2018-04-01

Thermodynamic description of a model system with magnetoelastic coupling is presented. The elastic, vibrational, electronic and magnetic energy contributions are taken into account. The long-range RKKY interaction is considered together with the nearest-neighbour direct exchange. The generalized Gibbs potential and the set of equations of state are derived, from which all thermodynamic functions are self-consistently obtained. Thermodynamic properties are calculated numerically for FCC structure for arbitrary external pressure, magnetic field and temperature, and widely discussed. In particular, for some parameters of interaction potential and electron concentration corresponding to antiferromagnetic phase, the existence of negative thermal expansion coefficient is predicted.

Ag–Pt compositional intermetallics made from alloy nanoparticles

DOE PAGES

Pan, Yung -Tin; Yan, Yuqi; Shao, Yu -Tsun; ...

2016-09-07

Intermetallics are compounds with long-range structural order that often lies in a state of thermodynamic minimum. They are usually considered as favorable structures for catalysis due to their high activity and robust stability. However, formation of intermetallic compounds is often regarded as element specific. For instance, Ag and Pt do not form alloy in bulk phase through the conventional metallurgy approach in almost the entire range of composition. Herein, we demonstrate a bottom-up approach to create a new Ag–Pt compositional intermetallic phase from nanoparticles. By thermally treating the corresponding alloy nanoparticles in inert atmosphere, we obtained an intermetallic material thatmore » has an exceptionally narrow Ag/Pt ratio around 52/48 to 53/47, and a structure of interchangeable closely packed Ag and Pt layers with 85% on tetrahedral and 15% on octahedral sites. This rather unique stacking results in wavy patterns of Ag and Pt planes revealed by scanning transmission electron microscope (STEM). Finally, this Ag–Pt compositional intermetallic phase is highly active for electrochemical oxidation of formic acid at low anodic potentials, 5 times higher than its alloy nanoparticles, and 29 times higher than the reference Pt/C at 0.4 V (vs RHE) in current density.« less

Ag–Pt compositional intermetallics made from alloy nanoparticles

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pan, Yung -Tin; Yan, Yuqi; Shao, Yu -Tsun

Intermetallics are compounds with long-range structural order that often lies in a state of thermodynamic minimum. They are usually considered as favorable structures for catalysis due to their high activity and robust stability. However, formation of intermetallic compounds is often regarded as element specific. For instance, Ag and Pt do not form alloy in bulk phase through the conventional metallurgy approach in almost the entire range of composition. Herein, we demonstrate a bottom-up approach to create a new Ag–Pt compositional intermetallic phase from nanoparticles. By thermally treating the corresponding alloy nanoparticles in inert atmosphere, we obtained an intermetallic material thatmore » has an exceptionally narrow Ag/Pt ratio around 52/48 to 53/47, and a structure of interchangeable closely packed Ag and Pt layers with 85% on tetrahedral and 15% on octahedral sites. This rather unique stacking results in wavy patterns of Ag and Pt planes revealed by scanning transmission electron microscope (STEM). Finally, this Ag–Pt compositional intermetallic phase is highly active for electrochemical oxidation of formic acid at low anodic potentials, 5 times higher than its alloy nanoparticles, and 29 times higher than the reference Pt/C at 0.4 V (vs RHE) in current density.« less

Many-body localization in a long range XXZ model with random-field

NASA Astrophysics Data System (ADS)

Li, Bo

2016-12-01

Many-body localization (MBL) in a long range interaction XXZ model with random field are investigated. Using the exact diagonal method, the MBL phase diagram with different tuning parameters and interaction range is obtained. It is found that the phase diagram of finite size results supplies strong evidence to confirm that the threshold interaction exponent α = 2. The tuning parameter Δ can efficiently change the MBL edge in high energy density stats, thus the system can be controlled to transfer from thermal phase to MBL phase by changing Δ. The energy level statistics data are consistent with result of the MBL phase diagram. However energy level statistics data cannot detect the thermal phase correctly in extreme long range case.

Size effects on the structural, electronic, and optical properties of (5,0) finite-length carbon nanotube: An ab-initio electronic structure study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tarighi Ahmadpour, Mahdi; Rostamnejadi, Ali; Hashemifar, S. Javad

2016-07-07

We use density functional computations to study the zero temperature structural, electronic, magnetic, and optical properties of (5,0) finite carbon nanotubes (FCNT), with length in the range of 4–44 Å. It is found that the structural and electronic properties of (5,0) FCNTs, in the ground state, converge at a length of about 30 Å, while the excited state properties exhibit long-range edge effects. We discuss that curvature effects enhance energy gap of FCNTs, in contrast to the known trend in the periodic limit. It is seen that compensation of curvature effects in two special small sizes may give rise to spontaneous magnetization.more » The obtained cohesive energies provide some insights into the effects of environment on the growth of FCNTs. The second-order difference of the total energies reveals an important magic size of about 15 Å. The optical and dynamical magnetic responses of the FCNTs to polarized electromagnetic pulses are studied by time dependent density functional theory. The results show that the static and dynamic magnetic properties mainly come from the edge carbon atoms. The optical absorption properties are described in terms of local field effects and characterized by Casida linear response method.« less

Choosing order of operations to accelerate strip structure analysis in parameter range

NASA Astrophysics Data System (ADS)

Kuksenko, S. P.; Akhunov, R. R.; Gazizov, T. R.

2018-05-01

The paper considers the issue of using iteration methods in solving the sequence of linear algebraic systems obtained in quasistatic analysis of strip structures with the method of moments. Using the analysis of 4 strip structures, the authors have proved that additional acceleration (up to 2.21 times) of the iterative process can be obtained during the process of solving linear systems repeatedly by means of choosing a proper order of operations and a preconditioner. The obtained results can be used to accelerate the process of computer-aided design of various strip structures. The choice of the order of operations to accelerate the process is quite simple, universal and could be used not only for strip structure analysis but also for a wide range of computational problems.

A comparative study of Sm networks in Al-10 at.%Sm glass and associated crystalline phases

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lv, Xiaobao; Ye, Zhuo; Sun, Yang

Here, the Al–Sm system is selected as a model system to study the transition process from liquid and amorphous to crystalline states. In recent work, we have shown that, in addition to long-range translational periodicity, crystal structures display well-defined short-range local atomic packing motifs that transcends liquid, amorphous and crystalline states. In this paper, we investigate the longer range spatial packing of these short-range motifs by studying the interconnections of Sm–Sm networks in different amorphous and crystalline samples obtained from molecular dynamics simulations. In our analysis, we concentrate on Sm–Sm distances in the range ~5.0–7.2 Å, corresponding to Sm atomsmore » in the second and third shells of Sm-centred clusters. We discover a number of empirical rules characterising the evolution of Sm networks from the liquid and amorphous states to associated metastable crystalline phases experimentally observed in the initial stages of devitrification of different amorphous samples. As direct simulation of glass formation is difficult because of the vast difference between experimental quench rates and what is achievable on the computer, we hope these rules will be helpful in building a better picture of structural evolution during glass formation as well as a more detailed description of phase selection and growth during devitrification.« less

A comparative study of Sm networks in Al-10 at.%Sm glass and associated crystalline phases

DOE PAGES

Lv, Xiaobao; Ye, Zhuo; Sun, Yang; ...

2018-04-03

Here, the Al–Sm system is selected as a model system to study the transition process from liquid and amorphous to crystalline states. In recent work, we have shown that, in addition to long-range translational periodicity, crystal structures display well-defined short-range local atomic packing motifs that transcends liquid, amorphous and crystalline states. In this paper, we investigate the longer range spatial packing of these short-range motifs by studying the interconnections of Sm–Sm networks in different amorphous and crystalline samples obtained from molecular dynamics simulations. In our analysis, we concentrate on Sm–Sm distances in the range ~5.0–7.2 Å, corresponding to Sm atomsmore » in the second and third shells of Sm-centred clusters. We discover a number of empirical rules characterising the evolution of Sm networks from the liquid and amorphous states to associated metastable crystalline phases experimentally observed in the initial stages of devitrification of different amorphous samples. As direct simulation of glass formation is difficult because of the vast difference between experimental quench rates and what is achievable on the computer, we hope these rules will be helpful in building a better picture of structural evolution during glass formation as well as a more detailed description of phase selection and growth during devitrification.« less

Atomic resolution holography.

PubMed

Hayashi, Kouichi

2014-11-01

Atomic resolution holography, such as X-ray fluorescence holography (XFH)[1] and photoelectron holography (PH), has the attention of researcher as an informative local structure analysis, because it provides three dimensional atomic images around specific elements within a range of a few nanometers. It can determine atomic arrangements around a specific element without any prior knowledge of structures. It is considered that the atomic resolution holographic is a third method of structural analysis at the atomic level after X-ray diffraction (XRD) and X-ray absorption fine structure (XAFS). As known by many researchers, XRD and XAFS are established methods that are widespread use in various fields. XRD and XAFS provide information on long-range translational periodicities and very local environments, respectively, whereas the atomic resolution holography gives 3D information on the local order and can visualize surrounding atoms with a large range of coordination shells. We call this feature "3D medium-range local structure observation".In addition to this feature, the atomic resolution holography is very sensitive to the displacement of atoms from their ideal positions, and one can obtain quantitative information about local lattice distortions by analyzing reconstructed atomic images[2] When dopants with different atomic radii from the matrix elements are present, the lattices around the dopants are distorted. However, using the conventional methods of structural analysis, one cannot determine the extent to which the local lattice distortions are preserved from the dopants. XFH is a good tool for solving this problem.Figure 1 shows a recent achievement on a relaxor ferroelectric of Pb(Mg1/3Nb2/3)O3 (PMN) using XFH. The structural studies of relaxor ferroelectrics have been carried out by X-ray or neutron diffractions, which suggested rhombohedral distortions of their lattices. However, their true pictures have not been obtained, yet. The Nb Kα holograms showed four separate Pb images, as shown in Fig.1. Using these images, we could obtain acute and obtuse rhombohedral structures of the crystal unit cells. Moreover, the Pb-Pb correlated images reconstructed from Pb Lα holograms showed a local structure of body center-like 2a0 ×2a0 × 2a0 superlattice, proving a rigid 3D network structural model combining the two kinds of rhombohedrons. This superstructure are believed to play an important role in the relaxor behaviour of PMN at atomic level[3].jmicro;63/suppl_1/i13/DFU047F1F1DFU047F1Fig. 1.3D images of the nearest Pb and O atoms around Nb in Pb(Mg1/3Nb2/3)O3. The cube represents 1/8 of the unit cell. © The Author 2014. Published by Oxford University Press on behalf of The Japanese Society of Microscopy. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

Self organization of exotic oil-in-oil phases driven by tunable electrohydrodynamics

PubMed Central

Varshney, Atul; Ghosh, Shankar; Bhattacharya, S.; Yethiraj, Anand

2012-01-01

Self organization of large-scale structures in nature - either coherent structures like crystals, or incoherent dynamic structures like clouds - is governed by long-range interactions. In many problems, hydrodynamics and electrostatics are the source of such long-range interactions. The tuning of electrostatic interactions has helped to elucidate when coherent crystalline structures or incoherent amorphous structures form in colloidal systems. However, there is little understanding of self organization in situations where both electrostatic and hydrodynamic interactions are present. We present a minimal two-component oil-in-oil model system where we can control the strength and lengthscale of the electrohydrodynamic interactions by tuning the amplitude and frequency of the imposed electric field. As a function of the hydrodynamic lengthscale, we observe a rich phenomenology of exotic structure and dynamics, from incoherent cloud-like structures and chaotic droplet dynamics, to polyhedral droplet phases, to coherent droplet arrays. PMID:23071902

Sensitivity analysis of a short distance atmospheric dispersion model applied to the Fukushima disaster

NASA Astrophysics Data System (ADS)

Périllat, Raphaël; Girard, Sylvain; Korsakissok, Irène; Mallet, Vinien

2015-04-01

In a previous study, the sensitivity of a long distance model was analyzed on the Fukushima Daiichi disaster case with the Morris screening method. It showed that a few variables, such as horizontal diffusion coefficient or clouds thickness, have a weak influence on most of the chosen outputs. The purpose of the present study is to apply a similar methodology on the IRSN's operational short distance atmospheric dispersion model, called pX. Atmospheric dispersion models are very useful in case of accidental releases of pollutant to minimize the population exposure during the accident and to obtain an accurate assessment of short and long term environmental and sanitary impact. Long range models are mostly used for consequences assessment while short range models are more adapted to the early phases of the crisis and are used to make prognosis. The Morris screening method was used to estimate the sensitivity of a set of outputs and to rank the inputs by their influences. The input ranking is highly dependent on the considered output, but a few variables seem to have a weak influence on most of them. This first step revealed that interactions and non-linearity are much more pronounced with the short range model than with the long range one. Afterward, the Sobol screening method was used to obtain more quantitative results on the same set of outputs. Using this method was possible for the short range model because it is far less computationally demanding than the long range model. The study also confronts two parameterizations, Doury's and Pasquill's models, to contrast their behavior. The Doury's model seems to excessively inflate the influence of some inputs compared to the Pasquill's model, such as the altitude of emission and the air stability which do not have the same role in the two models. The outputs of the long range model were dominated by only a few inputs. On the contrary, in this study the influence is shared more evenly between the inputs.

Policy Directions for U. S. Agriculture; Long-Range Choices in Farming and Rural Living.

ERIC Educational Resources Information Center

Clawson, Marion

A comprehensive view of agriculture is presented in this volume written to aid critical re-examination of long-range agricultural policy. Farm people, rural institutions and services, rural towns, the spatial organization of agriculture, and its capital structure, in addition to the usual subjects of agricultural output, demand, trade, price, and…

Effect of genomic long-range correlations on DNA persistence length: from theory to single molecule experiments.

PubMed

Moukhtar, Julien; Faivre-Moskalenko, Cendrine; Milani, Pascale; Audit, Benjamin; Vaillant, Cedric; Fontaine, Emeline; Mongelard, Fabien; Lavorel, Guillaume; St-Jean, Philippe; Bouvet, Philippe; Argoul, Françoise; Arneodo, Alain

2010-04-22

Sequence dependency of DNA intrinsic bending properties has been emphasized as a possible key ingredient to in vivo chromatin organization. We use atomic force microscopy (AFM) in air and liquid to image intrinsically straight (synthetic), uncorrelated (hepatitis C RNA virus) and persistent long-range correlated (human) DNA fragments in various ionic conditions such that the molecules freely equilibrate on the mica surface before being captured in a particular conformation. 2D thermodynamic equilibrium is experimentally verified by a detailed statistical analysis of the Gaussian nature of the DNA bend angle fluctuations. We show that the worm-like chain (WLC) model, commonly used to describe the average conformation of long semiflexible polymers, reproduces remarkably well the persistence length estimates for the first two molecules as consistently obtained from (i) mean square end-to-end distance measurement and (ii) mean projection of the end-to-end vector on the initial orientation. Whatever the operating conditions (air or liquid, concentration of metal cations Mg(2+) and/or Ni(2+)), the persistence length found for the uncorrelated viral DNA underestimates the value obtained for the straight DNA. We show that this systematic difference is the signature of the presence of an uncorrelated structural intrinsic disorder in the hepatitis C virus (HCV) DNA fragment that superimposes on local curvatures induced by thermal fluctuations and that only the entropic disorder depends upon experimental conditions. In contrast, the WLC model fails to describe the human DNA conformations. We use a mean-field extension of the WLC model to account for the presence of long-range correlations (LRC) in the intrinsic curvature disorder of human genomic DNA: the stronger the LRC, the smaller the persistence length. The comparison of AFM imaging of human DNA with LRC DNA simulations confirms that the rather small mean square end-to-end distance observed, particularly for G+C-rich human DNA molecules, more likely results from a large-scale intrinsic curvature due to a persistent distribution of DNA curvature sites than from some increased flexibility.

Total synthesis of mycobacterial arabinogalactan containing 92 monosaccharide units

NASA Astrophysics Data System (ADS)

Wu, Yong; Xiong, De-Cai; Chen, Si-Cong; Wang, Yong-Shi; Ye, Xin-Shan

2017-03-01

Carbohydrates are diverse bio-macromolecules with highly complex structures that are involved in numerous biological processes. Well-defined carbohydrates obtained by chemical synthesis are essential to the understanding of their functions. However, synthesis of carbohydrates is greatly hampered by its insufficient efficiency. So far, assembly of long carbohydrate chains remains one of the most challenging tasks for synthetic chemists. Here we describe a highly efficient assembly of a 92-mer polysaccharide by the preactivation-based one-pot glycosylation protocol. Several linear and branched oligosaccharide/polysaccharide fragments ranging from 5-mer to 31-mer in length have been rapidly constructed in one-pot manner, which enables the first total synthesis of a biologically important mycobacterial arabinogalactan through a highly convergent [31+31+30] coupling reaction. Our results show that the preactivation-based one-pot glycosylation protocol may provide access to the construction of long and complicated carbohydrate chains.

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

NASA Astrophysics Data System (ADS)

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.

Short-range stabilizing potential for computing energies and lifetimes of temporary anions with extrapolation methods.

PubMed

Sommerfeld, Thomas; Ehara, Masahiro

2015-01-21

The energy of a temporary anion can be computed by adding a stabilizing potential to the molecular Hamiltonian, increasing the stabilization until the temporary state is turned into a bound state, and then further increasing the stabilization until enough bound state energies have been collected so that these can be extrapolated back to vanishing stabilization. The lifetime can be obtained from the same data, but only if the extrapolation is done through analytic continuation of the momentum as a function of the square root of a shifted stabilizing parameter. This method is known as analytic continuation of the coupling constant, and it requires--at least in principle--that the bound-state input data are computed with a short-range stabilizing potential. In the context of molecules and ab initio packages, long-range Coulomb stabilizing potentials are, however, far more convenient and have been used in the past with some success, although the error introduced by the long-rang nature of the stabilizing potential remains unknown. Here, we introduce a soft-Voronoi box potential that can serve as a short-range stabilizing potential. The difference between a Coulomb and the new stabilization is analyzed in detail for a one-dimensional model system as well as for the (2)Πu resonance of CO2(-), and in both cases, the extrapolation results are compared to independently computed resonance parameters, from complex scaling for the model, and from complex absorbing potential calculations for CO2(-). It is important to emphasize that for both the model and for CO2(-), all three sets of results have, respectively, been obtained with the same electronic structure method and basis set so that the theoretical description of the continuum can be directly compared. The new soft-Voronoi-box-based extrapolation is then used to study the influence of the size of diffuse and the valence basis sets on the computed resonance parameters.

Disordered array of Au covered Silicon nanowires for SERS biosensing combined with electrochemical detection

NASA Astrophysics Data System (ADS)

Convertino, Annalisa; Mussi, Valentina; Maiolo, Luca

2016-04-01

We report on highly disordered array of Au coated silicon nanowires (Au/SiNWs) as surface enhanced Raman scattering (SERS) probe combined with electrochemical detection for biosensing applications. SiNWs, few microns long, were grown by plasma enhanced chemical vapor deposition on common microscope slides and covered by Au evaporated film, 150 nm thick. The capability of the resulting composite structure to act as SERS biosensor was studied via the biotin-avidin interaction: the Raman signal obtained from this structure allowed to follow each surface modification step as well as to detect efficiently avidin molecules over a broad range of concentrations from micromolar down to the nanomolar values. The metallic coverage wrapping SiNWs was exploited also to obtain a dual detection of the same bioanalyte by electrochemical impedance spectroscopy (EIS). Indeed, the SERS signal and impedance modifications induced by the biomolecule perturbations on the metalized surface of the NWs were monitored on the very same three-electrode device with the Au/SiNWs acting as both working electrode and SERS probe.

Isolation and structure elucidation of pectic polysaccharide from rose hip fruits (Rosa canina L.).

PubMed

Ognyanov, Manol; Remoroza, Connie; Schols, Henk A; Georgiev, Yordan; Kratchanova, Maria; Kratchanov, Christo

2016-10-20

A pectic polysaccharide from rose hip (RH) fruits has been obtained by extraction with 1% aqueous citric acid. It was found that the polysaccharide fraction mainly consisted of galacturonic acid (45.5%) next to galactose (5.5%) and arabinose (4.7%). RH pectin is having a relatively high degree of methylesterification (62%) and acetylation (10%) and consists of different molecular weight populations in the range of 10-100kDa. Enzymatic fingerprinting was performed using a combination of pectin lyase (PL) and endo-polygalacturonase. Detailed information about the structure and level of galacturonic acid oligomers released was obtained using LC-HILIC-MS/ELSD and HPAEC. Predominantly, unsaturated and methyl-esterified oligomers (DP 3-5) were released indicating that high proportions of methylesterified 'PL degradable' areas were present within the pectin. The data revealed that homogalacturonan is the main building block of the extracted pectin and consists of long methylesterified/acetylated GalA sequences interspersed with small blocks of non-methyl-esterified GalA units. Copyright © 2016 Elsevier Ltd. All rights reserved.

Hydrodynamic structures generated by a rotating magnetic field in a cylindrical vessel

NASA Astrophysics Data System (ADS)

Zibold, A. F.

2015-02-01

The hydrodynamic structures arising in a cylinder under the influence of a rotating magnetic field were considered, and the stability of a primary stationary flow in an infinitely long cylinder was investigated by linear approximation. The curves of neutral stability were obtained for a wide range of flow parameters and the calculations generated a single-vortex (in the radial direction) structure of Taylor’s vortices. The flow stability in the infinitely long cylinder was evaluated based on energy balance. The problem of three-dimensional stationary flow of a viscous incompressible conducting liquid induced by a rotating magnetic field in a cylindrical vessel of limited length was solved using an iteration method. The values of the parameters were found for which the iterative process still converges. Numerical experiment made it possible to investigate the arising spatial flow patterns and to track their evolution with changes in the flow parameters. Results of modelling showed the appearance of a three-dimensional structure of Taylor-type vortices in the middle portion of a sufficiently long vessel. The appearance of a double laminar boundary layer was demonstrated under certain conditions of azimuthal velocity distribution along the vessel height at the location of the end-wave vortex. This article was accepted for publication in Fluid Dynamics Research 2014 Vol 46, No 4; which was a special issue consisting of papers from the 5th International Symposium on Bifurcations in Fluid Dynamics. Due to an unfortunate error on the part of the journal, this article was not published with the other articles from this issue.

A new smoothing function to introduce long-range electrostatic effects in QM/MM calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fang, Dong; Department of Chemistry, University of Wisconsin, Madison, Wisconsin 53706; Duke, Robert E.

2015-07-28

A new method to account for long range electrostatic contributions is proposed and implemented for quantum mechanics/molecular mechanics long range electrostatic correction (QM/MM-LREC) calculations. This method involves the use of the minimum image convention under periodic boundary conditions and a new smoothing function for energies and forces at the cutoff boundary for the Coulomb interactions. Compared to conventional QM/MM calculations without long-range electrostatic corrections, the new method effectively includes effects on the MM environment in the primary image from its replicas in the neighborhood. QM/MM-LREC offers three useful features including the avoidance of calculations in reciprocal space (k-space), with themore » concomitant avoidance of having to reproduce (analytically or approximately) the QM charge density in k-space, and the straightforward availability of analytical Hessians. The new method is tested and compared with results from smooth particle mesh Ewald (PME) for three systems including a box of neat water, a double proton transfer reaction, and the geometry optimization of the critical point structures for the rate limiting step of the DNA dealkylase AlkB. As with other smoothing or shifting functions, relatively large cutoffs are necessary to achieve comparable accuracy with PME. For the double-proton transfer reaction, the use of a 22 Å cutoff shows a close reaction energy profile and geometries of stationary structures with QM/MM-LREC compared to conventional QM/MM with no truncation. Geometry optimization of stationary structures for the hydrogen abstraction step by AlkB shows some differences between QM/MM-LREC and the conventional QM/MM. These differences underscore the necessity of the inclusion of the long-range electrostatic contribution.« less

Effect of magnesium ions on the structure of DNA thin films: an infrared spectroscopy study

PubMed Central

Serec, Kristina; Babić, Sanja Dolanski; Podgornik, Rudolf; Tomić, Silvia

2016-01-01

Utilizing Fourier transform infrared spectroscopy we have investigated the vibrational spectrum of thin dsDNA films in order to track the structural changes upon addition of magnesium ions. In the range of low magnesium concentration ([magnesium]/[phosphate] = [Mg]/[P] < 0.5), both the red shift and the intensity of asymmetric PO2 stretching band decrease, indicating an increase of magnesium-phosphate binding in the backbone region. Vibration characteristics of the A conformation of the dsDNA vanish, whereas those characterizing the B conformation become fully stabilized. In the crossover range with comparable Mg and intrinsic Na DNA ions ([Mg]/[P] ≈ 1) B conformation remains stable; vibrational spectra show moderate intensity changes and a prominent blue shift, indicating a reinforcement of the bonds and binding in both the phosphate and the base regions. The obtained results reflect the modified screening and local charge neutralization of the dsDNA backbone charge, thus consistently demonstrating that the added Mg ions interact with DNA via long-range electrostatic forces. At high Mg contents ([Mg]/[P] > 10), the vibrational spectra broaden and show a striking intensity rise, while the base stacking remains unaffected. We argue that at these extreme conditions, where a charge compensation by vicinal counterions reaches 92–94%, DNA may undergo a structural transition into a more compact form. PMID:27484473

Pressure effect on the Raman and photoluminescence spectra of Eu3+-doped Na2Ti6O13 nanorods

NASA Astrophysics Data System (ADS)

Zeng, Q. G.; Yang, G. T.; Chen, F.; Luo, J. Y.; Zhang, Z. M.; Leung, C. W.; Ding, Z. J.; Sheng, Y. Q.

2013-12-01

Eu3+-doped Na2Ti6O13 (Na2Ti6O13:Eu) nanorods with diameters of 30 nm and lengths 400 nm were synthesized by hydrothermal and heat treatment methods. Raman spectra at ambient conditions indicated a pure monoclinic phase (space group C2/m) of the nanorods. The relations between structural and optical properties of Na2Ti6O13:Eu nanorods under high pressures were obtained by photoluminescence and Raman spectra. Two structural transition points at 1.39 and 15.48 GPa were observed when the samples were pressurized. The first transition point was attributed to the crystalline structural distortion. The later transition point was the result of pressure-induced amorphization, and the high-density amorphous (HDA) phase formed after 15.48 GPa was structurally related to the monoclinic baddeleyite structured TiO2 (P21/c). However, the site symmetry of the local environment around the Eu3+ ions in Na2Ti6O13 increased with the rising pressure. These above results indicate the occurrence of short-range order for the local asymmetry around the Eu3+ ions and long-range disorder for the crystalline structure of Na2Ti6O13:Eu nanorods by applying pressure. After releasing the pressure from 22.74 GPa, the HDA phase is transformed to low-density amorphous form, which is attributed to be structurally related to the α-PbO2-type TiO2.

Theory of electron transfer and molecular state in DNA

NASA Astrophysics Data System (ADS)

Endres, Robert Gunter

2002-09-01

In this thesis, a mechanism for long-range electron transfer in DNA and a systematic search for high conductance DNA are developed. DNA is well known for containing the genetic code of all living species. On the other hand, there are some experimental indications that DNA can mediate effectively long-range electron transfer leading to the concept of chemistry at a distance. This can be important for DNA damage and healing. In the first part of the thesis, a possible mechanism for long-range electron transfer is introduced. The weak distance dependent electron transfer was experimentally observed using transition metal intercalators for donor and acceptor. In our model calculations, the transfer is mediated by the molecular analogue of a Kondo bound state well known from solid state physics of mixed-valence rare-earth compounds. We believe this is quite realistic, since localized d orbitals of the transition metal ions could function as an Anderson impurity embedded in a reservoir of rather delocalized molecular orbitals of the intercalator ligands and DNA pi orbitals. The effective Anderson model is solved with a physically intuitive variational ansatz as well as with the essentially exact DMRG method. The electronic transition matrix element, which is important because it contains the donor-acceptor distance dependence, is obtained with the Mulliken-Hush algorithm as well as from Born-Oppenheimer potential energy surfaces. Our possible explanation of long-range electron transfer is put in context to other more conventional mechanisms which also could lead to similar behavior. Another important issue of DNA is its possible use for nano-technology. Although DNA's mechanical properties are excellent, the question whether it can be conducting and be used for nano-wires is highly controversial. Experimentally, DNA shows conducting, semi-conducting and insulating properties. Motivated by these wide ranging experimental results on the conductivity of DNA, we have embarked on a theoretical effort to ascertain what conditions might induce such remarkable behavior. We use a combination of an ab initio density functional theory method and a parameterized Huckel-Slater-Koster model. Our focus here is to examine whether any likely DNA structures or environments can yield reduced activation gaps to conduction or enhanced electronic overlaps. In particular, we study a hypothetical stretched ribbon structure, A-, and B-form DNA, and the effects of counterions and humidity. Unlike solids, DNA and other molecules are considered soft condensed matter. Hence, we study the influence of vibrations upon the electronic structure of DNA. We calculate parameters for charge transfer rates between adjacent bases. We find good agreement between our estimated rates and recent experimental data assuming that torsional vibrations limit the charge transfer most significantly.

Reconstructing Late Holocene North Atlantic atmospheric circulation changes using functional paleoclimate networks

NASA Astrophysics Data System (ADS)

Franke, Jasper G.; Werner, Johannes P.; Donner, Reik V.

2017-11-01

Obtaining reliable reconstructions of long-term atmospheric circulation changes in the North Atlantic region presents a persistent challenge to contemporary paleoclimate research, which has been addressed by a multitude of recent studies. In order to contribute a novel methodological aspect to this active field, we apply here evolving functional network analysis, a recently developed tool for studying temporal changes of the spatial co-variability structure of the Earth's climate system, to a set of Late Holocene paleoclimate proxy records covering the last two millennia. The emerging patterns obtained by our analysis are related to long-term changes in the dominant mode of atmospheric circulation in the region, the North Atlantic Oscillation (NAO). By comparing the time-dependent inter-regional linkage structures of the obtained functional paleoclimate network representations to a recent multi-centennial NAO reconstruction, we identify co-variability between southern Greenland, Svalbard, and Fennoscandia as being indicative of a positive NAO phase, while connections from Greenland and Fennoscandia to central Europe are more pronounced during negative NAO phases. By drawing upon this correspondence, we use some key parameters of the evolving network structure to obtain a qualitative reconstruction of the NAO long-term variability over the entire Common Era (last 2000 years) using a linear regression model trained upon the existing shorter reconstruction.

Stirling engine - Approach for long-term durability assessment

NASA Technical Reports Server (NTRS)

Tong, Michael T.; Bartolotta, Paul A.; Halford, Gary R.; Freed, Alan D.

1992-01-01

The approach employed by NASA Lewis for the long-term durability assessment of the Stirling engine hot-section components is summarized. The approach consists of: preliminary structural assessment; development of a viscoplastic constitutive model to accurately determine material behavior under high-temperature thermomechanical loads; an experimental program to characterize material constants for the viscoplastic constitutive model; finite-element thermal analysis and structural analysis using a viscoplastic constitutive model to obtain stress/strain/temperature at the critical location of the hot-section components for life assessment; and development of a life prediction model applicable for long-term durability assessment at high temperatures. The approach should aid in the provision of long-term structural durability and reliability of Stirling engines.

Towards solution and refinement of organic crystal structures by fitting to the atomic pair distribution function.

PubMed

Prill, Dragica; Juhás, Pavol; Billinge, Simon J L; Schmidt, Martin U

2016-01-01

A method towards the solution and refinement of organic crystal structures by fitting to the atomic pair distribution function (PDF) is developed. Approximate lattice parameters and molecular geometry must be given as input. The molecule is generally treated as a rigid body. The positions and orientations of the molecules inside the unit cell are optimized starting from random values. The PDF is obtained from carefully measured X-ray powder diffraction data. The method resembles `real-space' methods for structure solution from powder data, but works with PDF data instead of the diffraction pattern itself. As such it may be used in situations where the organic compounds are not long-range-ordered, are poorly crystalline, or nanocrystalline. The procedure was applied to solve and refine the crystal structures of quinacridone (β phase), naphthalene and allopurinol. In the case of allopurinol it was even possible to successfully solve and refine the structure in P1 with four independent molecules. As an example of a flexible molecule, the crystal structure of paracetamol was refined using restraints for bond lengths, bond angles and selected torsion angles. In all cases, the resulting structures are in excellent agreement with structures from single-crystal data.

Long-range AIS message analysis based on the TianTuo-3 micro satellite

NASA Astrophysics Data System (ADS)

Li, Shiyou; Chen, Lihu; Chen, Xiaoqian; Zhao, Yong; Bai, Yuzhu

2017-07-01

The "Type-27 AIS message" is the long-range AIS broadcast message, which is primarily intended for the long-range detection of AIS typically by satellite. The TT3-AIS uses a four-frequency receiver scheme which includes two frequency channels conventionally applied by the AIS system and two new frequency channels allocated to the long-range AIS broadcast message. To the end of April 2016, the TT3-AIS has already received more than 11,400 packets of Type-27 AIS messages. In this paper, a detailed analysis of the Type-27 AIS messages is performed. Firstly, an eavesdropper diagram of the space-borne AIS received from the worldwide vessels is obtained. Secondly, the analysis to the trend of the number and the ratio of the new-type vessels is performed based on the Type-27 AIS message. The detection probability of the new-type vessels is also discussed. The result would be helpful on the usage of the long-range AIS message both for data application and for the improvement in designing the next space-based AIS receiver.

Graph theory analysis of cortical thickness networks in adolescents with d-transposition of the great arteries.

PubMed

Watson, Christopher G; Stopp, Christian; Newburger, Jane W; Rivkin, Michael J

2018-02-01

Adolescents with d-transposition of the great arteries (d-TGA) who had the arterial switch operation in infancy have been found to have structural brain differences compared to healthy controls. We used cortical thickness measurements obtained from structural brain MRI to determine group differences in global brain organization using a graph theoretical approach. Ninety-two d-TGA subjects and 49 controls were scanned using one of two identical 1.5-Tesla MRI systems. Mean cortical thickness was obtained from 34 regions per hemisphere using Freesurfer. A linear model was used for each brain region to adjust for subject age, sex, and scanning location. Structural connectivity for each group was inferred based on the presence of high inter-regional correlations of the linear model residuals, and binary connectivity matrices were created by thresholding over a range of correlation values for each group. Graph theory analysis was performed using packages in R. Permutation tests were performed to determine significance of between-group differences in global network measures. Within-group connectivity patterns were qualitatively different between groups. At lower network densities, controls had significantly more long-range connections. The location and number of hub regions differed between groups: controls had a greater number of hubs at most network densities. The control network had a significant rightward asymmetry compared to the d-TGA group at all network densities. Using graph theory analysis of cortical thickness correlations, we found differences in brain structural network organization among d-TGA adolescents compared to controls. These may be related to the white matter and gray matter differences previously found in this cohort, and in turn may be related to the cognitive deficits this cohort presents.

Correlative nanoscale imaging of actin filaments and their complexes

NASA Astrophysics Data System (ADS)

Sharma, Shivani; Zhu, Huanqi; Grintsevich, Elena E.; Reisler, Emil; Gimzewski, James K.

2013-06-01

Actin remodeling is an area of interest in biology in which correlative microscopy can bring a new way to analyze protein complexes at the nanoscale. Advances in EM, X-ray diffraction, fluorescence, and single molecule techniques have provided a wealth of information about the modulation of the F-actin structure and its regulation by actin binding proteins (ABPs). Yet, there are technological limitations of these approaches to achieving quantitative molecular level information on the structural and biophysical changes resulting from ABPs interaction with F-actin. Fundamental questions about the actin structure and dynamics and how these determine the function of ABPs remain unanswered. Specifically, how local and long-range structural and conformational changes result in ABPs induced remodeling of F-actin needs to be addressed at the single filament level. Advanced, sensitive and accurate experimental tools for detailed understanding of ABP-actin interactions are much needed. This article discusses the current understanding of nanoscale structural and mechanical modulation of F-actin by ABPs at the single filament level using several correlative microscopic techniques, focusing mainly on results obtained by Atomic Force Microscopy (AFM) analysis of ABP-actin complexes.

Role of Hydrophobic Clusters and Long-Range Contact Networks in the Folding of (α/β)8 Barrel Proteins

PubMed Central

Selvaraj, S.; Gromiha, M. Michael

2003-01-01

Analysis on the three dimensional structures of (α/β)8 barrel proteins provides ample light to understand the factors that are responsible for directing and maintaining their common fold. In this work, the hydrophobically enriched clusters are identified in 92% of the considered (α/β)8 barrel proteins. The residue segments with hydrophobic clusters have high thermal stability. Further, these clusters are formed and stabilized through long-range interactions. Specifically, a network of long-range contacts connects adjacent β-strands of the (α/β)8 barrel domain and the hydrophobic clusters. The implications of hydrophobic clusters and long-range networks in providing a feasible common mechanism for the folding of (α/β)8 barrel proteins are proposed. PMID:12609894

Dataset of MIGRAME Project (Global Change, Altitudinal Range Shift and Colonization of Degraded Habitats in Mediterranean Mountains)

PubMed Central

Pérez-Luque, Antonio Jesús; Zamora, Regino; Bonet, Francisco Javier; Pérez-Pérez, Ramón

2015-01-01

Abstract In this data paper, we describe the dataset of the Global Change, Altitudinal Range Shift and Colonization of Degraded Habitats in Mediterranean Mountains (MIGRAME) project, which aims to assess the capacity of altitudinal migration and colonization of marginal habitats by Quercus pyrenaica Willd. forests in Sierra Nevada (southern Spain) considering two global-change drivers: temperature increase and land-use changes. The dataset includes information of the forest structure (diameter size, tree height, and abundance) of the Quercus pyrenaica ecosystem in Sierra Nevada obtained from 199 transects sampled at the treeline ecotone, mature forest, and marginal habitats (abandoned cropland and pine plantations). A total of 3839 occurrence records were collected and 5751 measurements recorded. The dataset is included in the Sierra Nevada Global-Change Observatory (OBSNEV), a long-term research project designed to compile socio-ecological information on the major ecosystem types in order to identify the impacts of global change in this mountain range. PMID:26491387

Microscopic theory of vortex interaction in two-band superconductors and type-1.5 superconductivity

NASA Astrophysics Data System (ADS)

Silaev, Mihail; Babaev, Egor

2011-03-01

In the framework of self-consistent microscopic theory we study the structure and interaction of vortices in two-gap superconductor taking into account the interband Josephson coupling. The asymptotical behavior of order parameter densities and magnetic field is studied analytically within the microscopic theory at low temperature. At higher temperatures, results consistent with Ginzburg-Landau theory are obtained. It is shown that under quite general conditions and in a wide temperature ranges (in particular outside the validity of the Ginzburg-Landau theory) there can exist an additional characteristic length scale of the order parameter density variation which exceeds the London penetration length of magnetic field due to the multi-component nature of superconducting state. Such behavior of order parameter density variation leads to the attractive long-range and repulsive short-range interaction between vortices. Supported by NSF CAREER Award DMR-0955902, Knut and Alice Wallenberg Foundation through the Royal Swedish Academy of Sciences and Swedish Research Council, ''Dynasty'' foundation and Russian Foundation for Basic Research.

Starch nanoparticles resulting from combination of dry heating under mildly acidic conditions and homogenization.

PubMed

Kim, Jong Hun; Kim, Jiyeon; Park, Eun Young; Kim, Jong-Yea

2017-07-15

To modify starch granular structure, normal maize starch was subjected to dry heating with various amounts of 1.0M HCl (1.2, 1.4 or 1.6mL) and different treatment times (2, 4 or 8h). For all reaction conditions, at least 80% of the starch substance was recovered, and amylose and amylopectin B1 chains were preferentially cleaved. As acidic condition and/or treatment time increased, the treated granules were readily fragmented by homogenization. The treatment appeared to alter short-range crystalline structure (FT-IR), but long-range crystalline structure (XRD) remained intact. Homogenization for 60min fragmented the treated starch granules (subjected to reaction condition of 1.4mL/4h, 1.6mL/2h, and 1.6mL/4h) into nanoparticles consisting of individual platelet-like and spherical particles with diameters less than 100nm. However, the fragmentation caused obvious damage in the long-range crystalline structure of starch nanoparticles, while the short-range chain associations remained relatively intact. Copyright © 2017 Elsevier Ltd. All rights reserved.

The Structured Interview & Scoring Tool-Massachusetts Alzheimer's Disease Research Center (SIST-M): development, reliability, and cross-sectional validation of a brief structured clinical dementia rating interview.

PubMed

Okereke, Olivia I; Copeland, Maura; Hyman, Bradley T; Wanggaard, Taylor; Albert, Marilyn S; Blacker, Deborah

2011-03-01

The Clinical Dementia Rating (CDR) and CDR Sum-of-Boxes can be used to grade mild but clinically important cognitive symptoms of Alzheimer disease. However, sensitive clinical interview formats are lengthy. To develop a brief instrument for obtaining CDR scores and to assess its reliability and cross-sectional validity. Using legacy data from expanded interviews conducted among 347 community-dwelling older adults in a longitudinal study, we identified 60 questions (from a possible 131) about cognitive functioning in daily life using clinical judgment, inter-item correlations, and principal components analysis. Items were selected in 1 cohort (n=147), and a computer algorithm for generating CDR scores was developed in this same cohort and re-run in a replication cohort (n=200) to evaluate how well the 60 items retained information from the original 131 items. Short interviews based on the 60 items were then administered to 50 consecutively recruited older individuals, with no symptoms or mild cognitive symptoms, at an Alzheimer's Disease Research Center. Clinical Dementia Rating scores based on short interviews were compared with those from independent long interviews. In the replication cohort, agreement between short and long CDR interviews ranged from κ=0.65 to 0.79, with κ=0.76 for Memory, κ=0.77 for global CDR, and intraclass correlation coefficient for CDR Sum-of-Boxes=0.89. In the cross-sectional validation, short interview scores were slightly lower than those from long interviews, but good agreement was observed for global CDR and Memory (κ≥0.70) as well as for CDR Sum-of-Boxes (intraclass correlation coefficient=0.73). The Structured Interview & Scoring Tool-Massachusetts Alzheimer's Disease Research Center is a brief, reliable, and sensitive instrument for obtaining CDR scores in persons with symptoms along the spectrum of mild cognitive change.

Measurement of long-range multiparticle azimuthal correlations with the subevent cumulant method in p p and p +Pb collisions with the ATLAS detector at the CERN Large Hadron Collider

DOE Office of Scientific and Technical Information (OSTI.GOV)

Aaboud, M.; Aad, G.; Abbott, B.

A detailed study of multiparticle azimuthal correlations is presented using pp data at √s = 5.02 and 13 TeV, and p+Pb data at √ sNN = 5.02 TeV, recorded with the ATLAS detector at the CERN Large Hadron Collider. The azimuthal correlations are probed using four-particle cumulants c n {4} and flow coefficients v n {4} = (-c n{4}) 1/4 for n = 2 and 3, with the goal of extracting long-range multiparticle azimuthal correlation signals and suppressing the short-range correlations. The values of c n {4} are obtained as a function of the average number of charged particles permore » event, (N ch), using the recently proposed two-subevent and three-subevent cumulant methods, and compared with results obtained with the standard cumulant method. The standard method is found to be strongly biased by short-range correlations, which originate mostly from jets with a positive contribution to c n {4}. The three-subevent method, on the other hand, is found to be least sensitive to short-range correlations. The three-subevent method gives a negative c 2 {4}, and therefore a well-defined v 2 {4}, nearly independent of (N ch), which implies that the long-range multiparticle azimuthal correlations persist to events with low multiplicity. Furthermore, v 2 {4} is found to be smaller than the v 2 {2} measured using the two-particle correlation method, as expected for long-range collective behavior. Finally, the measured values of v 2 {4} and v 2 {2} are used to estimate the number of sources relevant for the initial eccentricity in the collision geometry. The results based on the subevent cumulant technique provide direct evidence, in small collision systems, for a long-range collectivity involving many particles distributed across a broad rapidity interval.« less

Measurement of long-range multiparticle azimuthal correlations with the subevent cumulant method in p p and p +Pb collisions with the ATLAS detector at the CERN Large Hadron Collider

DOE Office of Scientific and Technical Information (OSTI.GOV)

Aaboud, M.; Aad, G.; Abbott, B.

A demore » tailed study of multiparticle azimuthal correlations is presented using pp data at $$\\sqrt{s}$$=5.02 and 13 TeV, and p+Pb data at s NN =5.02 TeV, recorded with the ATLAS detector at the CERN Large Hadron Collider. The azimuthal correlations are probed using four-particle cumulants c n{4} and flow coefficients v n{4}=(-c n{4}) 1/4 for n=2 and 3, with the goal of extracting long-range multiparticle azimuthal correlation signals and suppressing the short-range correlations. The values of c n{4} are obtained as a function of the average number of charged particles per event, N ch, using the recently proposed two-subevent and three-subevent cumulant methods, and compared with results obtained with the standard cumulant method. The standard method is found to be strongly biased by short-range correlations, which originate mostly from jets with a positive contribution to cn{4}. The three-subevent method, on the other hand, is found to be least sensitive to short-range correlations. The three-subevent method gives a negative c 2{4}, and therefore a well-defined v 2{4}, nearly independent of N ch, which implies that the long-range multiparticle azimuthal correlations persist to events with low multiplicity. Furthermore, v 2{4} is found to be smaller than the v 2{2} measured using the two-particle correlation method, as expected for long-range collective behavior. Finally, the measured values of v 2{4} and v 2{2} are used to estimate the number of sources relevant for the initial eccentricity in the collision geometry. Finally, the results based on the subevent cumulant technique provide direct evidence, in small collision systems, for a long-range collectivity involving many particles distributed across a broad rapidity interval.« less

Measurement of long-range multiparticle azimuthal correlations with the subevent cumulant method in p p and p +Pb collisions with the ATLAS detector at the CERN Large Hadron Collider

DOE PAGES

Aaboud, M.; Aad, G.; Abbott, B.; ...

2018-02-12

A demore » tailed study of multiparticle azimuthal correlations is presented using pp data at $$\\sqrt{s}$$=5.02 and 13 TeV, and p+Pb data at s NN =5.02 TeV, recorded with the ATLAS detector at the CERN Large Hadron Collider. The azimuthal correlations are probed using four-particle cumulants c n{4} and flow coefficients v n{4}=(-c n{4}) 1/4 for n=2 and 3, with the goal of extracting long-range multiparticle azimuthal correlation signals and suppressing the short-range correlations. The values of c n{4} are obtained as a function of the average number of charged particles per event, N ch, using the recently proposed two-subevent and three-subevent cumulant methods, and compared with results obtained with the standard cumulant method. The standard method is found to be strongly biased by short-range correlations, which originate mostly from jets with a positive contribution to cn{4}. The three-subevent method, on the other hand, is found to be least sensitive to short-range correlations. The three-subevent method gives a negative c 2{4}, and therefore a well-defined v 2{4}, nearly independent of N ch, which implies that the long-range multiparticle azimuthal correlations persist to events with low multiplicity. Furthermore, v 2{4} is found to be smaller than the v 2{2} measured using the two-particle correlation method, as expected for long-range collective behavior. Finally, the measured values of v 2{4} and v 2{2} are used to estimate the number of sources relevant for the initial eccentricity in the collision geometry. Finally, the results based on the subevent cumulant technique provide direct evidence, in small collision systems, for a long-range collectivity involving many particles distributed across a broad rapidity interval.« less

Measurement of long-range multiparticle azimuthal correlations with the subevent cumulant method in p p and p +Pb collisions with the ATLAS detector at the CERN Large Hadron Collider

NASA Astrophysics Data System (ADS)

Aaboud, M.; Aad, G.; Abbott, B.; Abdinov, O.; Abeloos, B.; Abidi, S. H.; Abouzeid, O. S.; Abraham, N. L.; Abramowicz, H.; Abreu, H.; Abreu, R.; Abulaiti, Y.; Acharya, B. S.; Adachi, S.; Adamczyk, L.; Adelman, J.; Adersberger, M.; Adye, T.; Affolder, A. A.; Afik, Y.; Agatonovic-Jovin, T.; Agheorghiesei, C.; Aguilar-Saavedra, J. A.; Ahlen, S. P.; Ahmadov, F.; Aielli, G.; Akatsuka, S.; Akerstedt, H.; Åkesson, T. P. A.; Akilli, E.; Akimov, A. V.; Alberghi, G. L.; Albert, J.; Albicocco, P.; Alconada Verzini, M. J.; Alderweireldt, S. C.; Aleksa, M.; Aleksandrov, I. N.; Alexa, C.; Alexander, G.; Alexopoulos, T.; Alhroob, M.; Ali, B.; Aliev, M.; Alimonti, G.; Alison, J.; Alkire, S. P.; Allbrooke, B. M. M.; Allen, B. W.; Allport, P. P.; Aloisio, A.; Alonso, A.; Alonso, F.; Alpigiani, C.; Alshehri, A. A.; Alstaty, M. I.; Alvarez Gonzalez, B.; Álvarez Piqueras, D.; Alviggi, M. G.; Amadio, B. T.; Amaral Coutinho, Y.; Amelung, C.; Amidei, D.; Amor Dos Santos, S. P.; Amoroso, S.; Amundsen, G.; Anastopoulos, C.; Ancu, L. S.; Andari, N.; Andeen, T.; Anders, C. F.; Anders, J. K.; Anderson, K. J.; Andreazza, A.; Andrei, V.; Angelidakis, S.; Angelozzi, I.; Angerami, A.; Anisenkov, A. V.; Anjos, N.; Annovi, A.; Antel, C.; Antonelli, M.; Antonov, A.; Antrim, D. J.; Anulli, F.; Aoki, M.; Aperio Bella, L.; Arabidze, G.; Arai, Y.; Araque, J. P.; Araujo Ferraz, V.; Arce, A. T. H.; Ardell, R. E.; Arduh, F. A.; Arguin, J.-F.; Argyropoulos, S.; Arik, M.; Armbruster, A. J.; Armitage, L. J.; Arnaez, O.; Arnold, H.; Arratia, M.; Arslan, O.; Artamonov, A.; Artoni, G.; Artz, S.; Asai, S.; Asbah, N.; Ashkenazi, A.; Asquith, L.; Assamagan, K.; Astalos, R.; Atkinson, M.; Atlay, N. B.; Augsten, K.; Avolio, G.; Axen, B.; Ayoub, M. K.; Azuelos, G.; Baas, A. E.; Baca, M. J.; Bachacou, H.; Bachas, K.; Backes, M.; Bagnaia, P.; Bahmani, M.; Bahrasemani, H.; Baines, J. T.; Bajic, M.; Baker, O. K.; Bakker, P. J.; Baldin, E. M.; Balek, P.; Balli, F.; Balunas, W. K.; Banas, E.; Bandyopadhyay, A.; Banerjee, Sw.; Bannoura, A. A. E.; Barak, L.; Barberio, E. L.; Barberis, D.; Barbero, M.; Barillari, T.; Barisits, M.-S.; Barkeloo, J. T.; Barklow, T.; Barlow, N.; Barnes, S. L.; Barnett, B. M.; Barnett, R. M.; Barnovska-Blenessy, Z.; Baroncelli, A.; Barone, G.; Barr, A. J.; Barranco Navarro, L.; Barreiro, F.; Barreiro Guimarães da Costa, J.; Bartoldus, R.; Barton, A. E.; Bartos, P.; Basalaev, A.; Bassalat, A.; Bates, R. L.; Batista, S. J.; Batley, J. R.; Battaglia, M.; Bauce, M.; Bauer, F.; Bawa, H. S.; Beacham, J. B.; Beattie, M. D.; Beau, T.; Beauchemin, P. H.; Bechtle, P.; Beck, H. P.; Beck, H. C.; Becker, K.; Becker, M.; Becot, C.; Beddall, A. J.; Beddall, A.; Bednyakov, V. A.; Bedognetti, M.; Bee, C. P.; Beermann, T. A.; Begalli, M.; Begel, M.; Behr, J. K.; Bell, A. S.; Bella, G.; Bellagamba, L.; Bellerive, A.; Bellomo, M.; Belotskiy, K.; Beltramello, O.; Belyaev, N. L.; Benary, O.; Benchekroun, D.; Bender, M.; Benekos, N.; Benhammou, Y.; Benhar Noccioli, E.; Benitez, J.; Benjamin, D. P.; Benoit, M.; Bensinger, J. R.; Bentvelsen, S.; Beresford, L.; Beretta, M.; Berge, D.; Bergeaas Kuutmann, E.; Berger, N.; Beringer, J.; Berlendis, S.; Bernard, N. R.; Bernardi, G.; Bernius, C.; Bernlochner, F. U.; Berry, T.; Berta, P.; Bertella, C.; Bertoli, G.; Bertram, I. A.; Bertsche, C.; Bertsche, D.; Besjes, G. J.; Bessidskaia Bylund, O.; Bessner, M.; Besson, N.; Bethani, A.; Bethke, S.; Betti, A.; Bevan, A. J.; Beyer, J.; Bianchi, R. M.; Biebel, O.; Biedermann, D.; Bielski, R.; Bierwagen, K.; Biesuz, N. V.; Biglietti, M.; Billoud, T. R. V.; Bilokon, H.; Bindi, M.; Bingul, A.; Bini, C.; Biondi, S.; Bisanz, T.; Bittrich, C.; Bjergaard, D. M.; Black, J. E.; Black, K. M.; Blair, R. E.; Blazek, T.; Bloch, I.; Blocker, C.; Blue, A.; Blumenschein, U.; Blunier, S.; Bobbink, G. J.; Bobrovnikov, V. S.; Bocchetta, S. S.; Bocci, A.; Bock, C.; Boehler, M.; Boerner, D.; Bogavac, D.; Bogdanchikov, A. G.; Bohm, C.; Boisvert, V.; Bokan, P.; Bold, T.; Boldyrev, A. S.; Bolz, A. E.; Bomben, M.; Bona, M.; Boonekamp, M.; Borisov, A.; Borissov, G.; Bortfeldt, J.; Bortoletto, D.; Bortolotto, V.; Boscherini, D.; Bosman, M.; Bossio Sola, J. D.; Boudreau, J.; Bouhova-Thacker, E. V.; Boumediene, D.; Bourdarios, C.; Boutle, S. K.; Boveia, A.; Boyd, J.; Boyko, I. R.; Bozson, A. J.; Bracinik, J.; Brandt, A.; Brandt, G.; Brandt, O.; Braren, F.; Bratzler, U.; Brau, B.; Brau, J. E.; Breaden Madden, W. D.; Brendlinger, K.; Brennan, A. J.; Brenner, L.; Brenner, R.; Bressler, S.; Briglin, D. L.; Bristow, T. M.; Britton, D.; Britzger, D.; Brochu, F. M.; Brock, I.; Brock, R.; Brooijmans, G.; Brooks, T.; Brooks, W. K.; Brosamer, J.; Brost, E.; Broughton, J. H.; Bruckman de Renstrom, P. A.; Bruncko, D.; Bruni, A.; Bruni, G.; Bruni, L. S.; Bruno, S.; Brunt, B. H.; Bruschi, M.; Bruscino, N.; Bryant, P.; Bryngemark, L.; Buanes, T.; Buat, Q.; Buchholz, P.; Buckley, A. G.; Budagov, I. A.; Buehrer, F.; Bugge, M. K.; Bulekov, O.; Bullock, D.; Burch, T. J.; Burdin, S.; Burgard, C. D.; Burger, A. M.; Burghgrave, B.; Burka, K.; Burke, S.; Burmeister, I.; Burr, J. T. P.; Büscher, D.; Büscher, V.; Bussey, P.; Butler, J. M.; Buttar, C. M.; Butterworth, J. M.; Butti, P.; Buttinger, W.; Buzatu, A.; Buzykaev, A. R.; Cabrera Urbán, S.; Caforio, D.; Cai, H.; Cairo, V. M.; Cakir, O.; Calace, N.; Calafiura, P.; Calandri, A.; Calderini, G.; Calfayan, P.; Callea, G.; Caloba, L. P.; Calvente Lopez, S.; Calvet, D.; Calvet, S.; Calvet, T. P.; Camacho Toro, R.; Camarda, S.; Camarri, P.; Cameron, D.; Caminal Armadans, R.; Camincher, C.; Campana, S.; Campanelli, M.; Camplani, A.; Campoverde, A.; Canale, V.; Cano Bret, M.; Cantero, J.; Cao, T.; Capeans Garrido, M. D. M.; Caprini, I.; Caprini, M.; Capua, M.; Carbone, R. M.; Cardarelli, R.; Cardillo, F.; Carli, I.; Carli, T.; Carlino, G.; Carlson, B. T.; Carminati, L.; Carney, R. M. D.; Caron, S.; Carquin, E.; Carrá, S.; Carrillo-Montoya, G. D.; Casadei, D.; Casado, M. P.; Casolino, M.; Casper, D. W.; Castelijn, R.; Castillo Gimenez, V.; Castro, N. F.; Catinaccio, A.; Catmore, J. R.; Cattai, A.; Caudron, J.; Cavaliere, V.; Cavallaro, E.; Cavalli, D.; Cavalli-Sforza, M.; Cavasinni, V.; Celebi, E.; Ceradini, F.; Cerda Alberich, L.; Cerqueira, A. S.; Cerri, A.; Cerrito, L.; Cerutti, F.; Cervelli, A.; Cetin, S. A.; Chafaq, A.; Chakraborty, D.; Chan, S. K.; Chan, W. S.; Chan, Y. L.; Chang, P.; Chapman, J. D.; Charlton, D. G.; Chau, C. C.; Chavez Barajas, C. A.; Che, S.; Cheatham, S.; Chegwidden, A.; Chekanov, S.; Chekulaev, S. V.; Chelkov, G. A.; Chelstowska, M. A.; Chen, C.; Chen, C.; Chen, H.; Chen, J.; Chen, S.; Chen, S.; Chen, X.; Chen, Y.; Cheng, H. C.; Cheng, H. J.; Cheplakov, A.; Cheremushkina, E.; Cherkaoui El Moursli, R.; Cheu, E.; Cheung, K.; Chevalier, L.; Chiarella, V.; Chiarelli, G.; Chiodini, G.; Chisholm, A. S.; Chitan, A.; Chiu, Y. H.; Chizhov, M. V.; Choi, K.; Chomont, A. R.; Chouridou, S.; Chow, Y. S.; Christodoulou, V.; Chu, M. C.; Chudoba, J.; Chuinard, A. J.; Chwastowski, J. J.; Chytka, L.; Ciftci, A. K.; Cinca, D.; Cindro, V.; Cioara, I. A.; Ciocio, A.; Cirotto, F.; Citron, Z. H.; Citterio, M.; Ciubancan, M.; Clark, A.; Clark, B. L.; Clark, M. R.; Clark, P. J.; Clarke, R. N.; Clement, C.; Coadou, Y.; Cobal, M.; Coccaro, A.; Cochran, J.; Colasurdo, L.; Cole, B.; Colijn, A. P.; Collot, J.; Colombo, T.; Conde Muiño, P.; Coniavitis, E.; Connell, S. H.; Connelly, I. A.; Constantinescu, S.; Conti, G.; Conventi, F.; Cooke, M.; Cooper-Sarkar, A. M.; Cormier, F.; Cormier, K. J. R.; Corradi, M.; Corriveau, F.; Cortes-Gonzalez, A.; Costa, G.; Costa, M. J.; Costanzo, D.; Cottin, G.; Cowan, G.; Cox, B. E.; Cranmer, K.; Crawley, S. J.; Creager, R. A.; Cree, G.; Crépé-Renaudin, S.; Crescioli, F.; Cribbs, W. A.; Cristinziani, M.; Croft, V.; Crosetti, G.; Cueto, A.; Cuhadar Donszelmann, T.; Cukierman, A. R.; Cummings, J.; Curatolo, M.; Cúth, J.; Czekierda, S.; Czodrowski, P.; D'Amen, G.; D'Auria, S.; D'Eramo, L.; D'Onofrio, M.; da Cunha Sargedas de Sousa, M. J.; da Via, C.; Dabrowski, W.; Dado, T.; Dai, T.; Dale, O.; Dallaire, F.; Dallapiccola, C.; Dam, M.; Dandoy, J. R.; Daneri, M. F.; Dang, N. P.; Daniells, A. C.; Dann, N. S.; Danninger, M.; Dano Hoffmann, M.; Dao, V.; Darbo, G.; Darmora, S.; Dassoulas, J.; Dattagupta, A.; Daubney, T.; Davey, W.; David, C.; Davidek, T.; Davis, D. R.; Davison, P.; Dawe, E.; Dawson, I.; de, K.; de Asmundis, R.; de Benedetti, A.; de Castro, S.; de Cecco, S.; de Groot, N.; de Jong, P.; de la Torre, H.; de Lorenzi, F.; de Maria, A.; de Pedis, D.; de Salvo, A.; de Sanctis, U.; de Santo, A.; de Vasconcelos Corga, K.; de Vivie de Regie, J. B.; Debbe, R.; Debenedetti, C.; Dedovich, D. V.; Dehghanian, N.; Deigaard, I.; Del Gaudio, M.; Del Peso, J.; Delgove, D.; Deliot, F.; Delitzsch, C. M.; Dell'Acqua, A.; Dell'Asta, L.; Dell'Orso, M.; Della Pietra, M.; Della Volpe, D.; Delmastro, M.; Delporte, C.; Delsart, P. A.; Demarco, D. A.; Demers, S.; Demichev, M.; Demilly, A.; Denisov, S. P.; Denysiuk, D.; Derendarz, D.; Derkaoui, J. E.; Derue, F.; Dervan, P.; Desch, K.; Deterre, C.; Dette, K.; Devesa, M. R.; Deviveiros, P. O.; Dewhurst, A.; Dhaliwal, S.; di Bello, F. A.; di Ciaccio, A.; di Ciaccio, L.; di Clemente, W. K.; di Donato, C.; di Girolamo, A.; di Girolamo, B.; di Micco, B.; di Nardo, R.; di Petrillo, K. F.; di Simone, A.; di Sipio, R.; di Valentino, D.; Diaconu, C.; Diamond, M.; Dias, F. A.; Diaz, M. A.; Diehl, E. B.; Dietrich, J.; Díez Cornell, S.; Dimitrievska, A.; Dingfelder, J.; Dita, P.; Dita, S.; Dittus, F.; Djama, F.; Djobava, T.; Djuvsland, J. I.; Do Vale, M. A. B.; Dobos, D.; Dobre, M.; Dodsworth, D.; Doglioni, C.; Dolejsi, J.; Dolezal, Z.; Donadelli, M.; Donati, S.; Dondero, P.; Donini, J.; Dopke, J.; Doria, A.; Dova, M. T.; Doyle, A. T.; Drechsler, E.; Dris, M.; Du, Y.; Duarte-Campderros, J.; Dubinin, F.; Dubreuil, A.; Duchovni, E.; Duckeck, G.; Ducourthial, A.; Ducu, O. A.; Duda, D.; Dudarev, A.; Dudder, A. Chr.; Duffield, E. M.; Duflot, L.; Dührssen, M.; Dulsen, C.; Dumancic, M.; Dumitriu, A. E.; Duncan, A. K.; Dunford, M.; Duperrin, A.; Duran Yildiz, H.; Düren, M.; Durglishvili, A.; Duschinger, D.; Dutta, B.; Duvnjak, D.; Dyndal, M.; Dziedzic, B. S.; Eckardt, C.; Ecker, K. M.; Edgar, R. C.; Eifert, T.; Eigen, G.; Einsweiler, K.; Ekelof, T.; El Kacimi, M.; El Kosseifi, R.; Ellajosyula, V.; Ellert, M.; Elles, S.; Ellinghaus, F.; Elliot, A. A.; Ellis, N.; Elmsheuser, J.; Elsing, M.; Emeliyanov, D.; Enari, Y.; Ennis, J. S.; Epland, M. 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S.; Osculati, B.; Ospanov, R.; Otero Y Garzon, G.; Otono, H.; Ouchrif, M.; Ould-Saada, F.; Ouraou, A.; Oussoren, K. P.; Ouyang, Q.; Owen, M.; Owen, R. E.; Ozcan, V. E.; Ozturk, N.; Pachal, K.; Pacheco Pages, A.; Pacheco Rodriguez, L.; Padilla Aranda, C.; Pagan Griso, S.; Paganini, M.; Paige, F.; Palacino, G.; Palazzo, S.; Palestini, S.; Palka, M.; Pallin, D.; Panagiotopoulou, E. St.; Panagoulias, I.; Pandini, C. E.; Panduro Vazquez, J. G.; Pani, P.; Panitkin, S.; Pantea, D.; Paolozzi, L.; Papadopoulou, Th. D.; Papageorgiou, K.; Paramonov, A.; Paredes Hernandez, D.; Parker, A. J.; Parker, M. A.; Parker, K. A.; Parodi, F.; Parsons, J. A.; Parzefall, U.; Pascuzzi, V. R.; Pasner, J. M.; Pasqualucci, E.; Passaggio, S.; Pastore, Fr.; Pataraia, S.; Pater, J. R.; Pauly, T.; Pearson, B.; Pedraza Lopez, S.; Pedro, R.; Peleganchuk, S. V.; Penc, O.; Peng, C.; Peng, H.; Penwell, J.; Peralva, B. S.; Perego, M. M.; Perepelitsa, D. V.; Peri, F.; Perini, L.; Pernegger, H.; Perrella, S.; Peschke, R.; Peshekhonov, V. D.; Peters, K.; Peters, R. F. Y.; Petersen, B. A.; Petersen, T. C.; Petit, E.; Petridis, A.; Petridou, C.; Petroff, P.; Petrolo, E.; Petrov, M.; Petrucci, F.; Pettersson, N. E.; Peyaud, A.; Pezoa, R.; Phillips, F. H.; Phillips, P. W.; Piacquadio, G.; Pianori, E.; Picazio, A.; Pickering, M. A.; Piegaia, R.; Pilcher, J. E.; Pilkington, A. D.; Pinamonti, M.; Pinfold, J. L.; Pirumov, H.; Pitt, M.; Plazak, L.; Pleier, M.-A.; Pleskot, V.; Plotnikova, E.; Pluth, D.; Podberezko, P.; Poettgen, R.; Poggi, R.; Poggioli, L.; Pogrebnyak, I.; Pohl, D.; Pokharel, I.; Polesello, G.; Poley, A.; Policicchio, A.; Polifka, R.; Polini, A.; Pollard, C. S.; Polychronakos, V.; Pommès, K.; Ponomarenko, D.; Pontecorvo, L.; Popeneciu, G. A.; Portillo Quintero, D. M.; Pospisil, S.; Potamianos, K.; Potrap, I. N.; Potter, C. J.; Potti, H.; Poulsen, T.; Poveda, J.; Pozo Astigarraga, M. E.; Pralavorio, P.; Pranko, A.; Prell, S.; Price, D.; Primavera, M.; Prince, S.; Proklova, N.; Prokofiev, K.; Prokoshin, F.; Protopopescu, S.; Proudfoot, J.; Przybycien, M.; Puri, A.; Puzo, P.; Qian, J.; Qin, G.; Qin, Y.; Quadt, A.; Queitsch-Maitland, M.; Quilty, D.; Raddum, S.; Radeka, V.; Radescu, V.; Radhakrishnan, S. K.; Radloff, P.; Rados, P.; Ragusa, F.; Rahal, G.; Raine, J. A.; Rajagopalan, S.; Rangel-Smith, C.; Rashid, T.; Raspopov, S.; Ratti, M. G.; Rauch, D. M.; Rauscher, F.; Rave, S.; Ravinovich, I.; Rawling, J. H.; Raymond, M.; Read, A. L.; Readioff, N. P.; Reale, M.; Rebuzzi, D. M.; Redelbach, A.; Redlinger, G.; Reece, R.; Reed, R. G.; Reeves, K.; Rehnisch, L.; Reichert, J.; Reiss, A.; Rembser, C.; Ren, H.; Rescigno, M.; Resconi, S.; Resseguie, E. D.; Rettie, S.; Reynolds, E.; Rezanova, O. L.; Reznicek, P.; Rezvani, R.; Richter, R.; Richter, S.; Richter-Was, E.; Ricken, O.; Ridel, M.; Rieck, P.; Riegel, C. 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F.-W.; Sadykov, R.; Safai Tehrani, F.; Saha, P.; Sahinsoy, M.; Saimpert, M.; Saito, M.; Saito, T.; Sakamoto, H.; Sakurai, Y.; Salamanna, G.; Salazar Loyola, J. E.; Salek, D.; Sales de Bruin, P. H.; Salihagic, D.; Salnikov, A.; Salt, J.; Salvatore, D.; Salvatore, F.; Salvucci, A.; Salzburger, A.; Sammel, D.; Sampsonidis, D.; Sampsonidou, D.; Sánchez, J.; Sanchez Martinez, V.; Sanchez Pineda, A.; Sandaker, H.; Sandbach, R. L.; Sander, C. O.; Sandhoff, M.; Sandoval, C.; Sankey, D. P. C.; Sannino, M.; Sano, Y.; Sansoni, A.; Santoni, C.; Santos, H.; Santoyo Castillo, I.; Sapronov, A.; Saraiva, J. G.; Sarrazin, B.; Sasaki, O.; Sato, K.; Sauvan, E.; Savage, G.; Savard, P.; Savic, N.; Sawyer, C.; Sawyer, L.; Saxon, J.; Sbarra, C.; Sbrizzi, A.; Scanlon, T.; Scannicchio, D. A.; Schaarschmidt, J.; Schacht, P.; Schachtner, B. M.; Schaefer, D.; Schaefer, L.; Schaefer, R.; Schaeffer, J.; Schaepe, S.; Schaetzel, S.; Schäfer, U.; Schaffer, A. C.; Schaile, D.; Schamberger, R. D.; Schegelsky, V. A.; Scheirich, D.; Schernau, M.; Schiavi, C.; Schier, S.; Schildgen, L. K.; Schillo, C.; Schioppa, M.; Schlenker, S.; Schmidt-Sommerfeld, K. R.; Schmieden, K.; Schmitt, C.; Schmitt, S.; Schmitz, S.; Schnoor, U.; Schoeffel, L.; Schoening, A.; Schoenrock, B. D.; Schopf, E.; Schott, M.; Schouwenberg, J. F. P.; Schovancova, J.; Schramm, S.; Schuh, N.; Schulte, A.; Schultens, M. J.; Schultz-Coulon, H.-C.; Schulz, H.; Schumacher, M.; Schumm, B. A.; Schune, Ph.; Schwartzman, A.; Schwarz, T. A.; Schweiger, H.; Schwemling, Ph.; Schwienhorst, R.; Schwindling, J.; Sciandra, A.; Sciolla, G.; Scornajenghi, M.; Scuri, F.; Scutti, F.; Searcy, J.; Seema, P.; Seidel, S. C.; Seiden, A.; Seixas, J. M.; Sekhniaidze, G.; Sekhon, K.; Sekula, S. J.; Semprini-Cesari, N.; Senkin, S.; Serfon, C.; Serin, L.; Serkin, L.; Sessa, M.; Seuster, R.; Severini, H.; Sfiligoj, T.; Sforza, F.; Sfyrla, A.; Shabalina, E.; Shaikh, N. W.; Shan, L. Y.; Shang, R.; Shank, J. T.; Shapiro, M.; Shatalov, P. B.; Shaw, K.; Shaw, S. 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A.; Sokhrannyi, G.; Solans Sanchez, C. A.; Solar, M.; Soldatov, E. Yu.; Soldevila, U.; Solodkov, A. A.; Soloshenko, A.; Solovyanov, O. V.; Solovyev, V.; Sommer, P.; Son, H.; Sopczak, A.; Sosa, D.; Sotiropoulou, C. L.; Sottocornola, S.; Soualah, R.; Soukharev, A. M.; South, D.; Sowden, B. C.; Spagnolo, S.; Spalla, M.; Spangenberg, M.; Spanò, F.; Sperlich, D.; Spettel, F.; Spieker, T. M.; Spighi, R.; Spigo, G.; Spiller, L. A.; Spousta, M.; St. Denis, R. D.; Stabile, A.; Stamen, R.; Stamm, S.; Stanecka, E.; Stanek, R. W.; Stanescu, C.; Stanitzki, M. M.; Stapf, B. S.; Stapnes, S.; Starchenko, E. A.; Stark, G. H.; Stark, J.; Stark, S. H.; Staroba, P.; Starovoitov, P.; Stärz, S.; Staszewski, R.; Stegler, M.; Steinberg, P.; Stelzer, B.; Stelzer, H. J.; Stelzer-Chilton, O.; Stenzel, H.; Stevenson, T. J.; Stewart, G. A.; Stockton, M. C.; Stoebe, M.; Stoicea, G.; Stolte, P.; Stonjek, S.; Stradling, A. R.; Straessner, A.; Stramaglia, M. E.; Strandberg, J.; Strandberg, S.; Strauss, M.; Strizenec, P.; Ströhmer, R.; Strom, D. M.; Stroynowski, R.; Strubig, A.; Stucci, S. A.; Stugu, B.; Styles, N. A.; Su, D.; Su, J.; Suchek, S.; Sugaya, Y.; Suk, M.; Sulin, V. V.; Sultan, D. M. S.; Sultansoy, S.; Sumida, T.; Sun, S.; Sun, X.; Suruliz, K.; Suster, C. J. E.; Sutton, M. R.; Suzuki, S.; Svatos, M.; Swiatlowski, M.; Swift, S. P.; Sykora, I.; Sykora, T.; Ta, D.; Tackmann, K.; Taenzer, J.; Taffard, A.; Tafirout, R.; Tahirovic, E.; Taiblum, N.; Takai, H.; Takashima, R.; Takasugi, E. H.; Takeda, K.; Takeshita, T.; Takubo, Y.; Talby, M.; Talyshev, A. A.; Tanaka, J.; Tanaka, M.; Tanaka, R.; Tanaka, S.; Tanioka, R.; Tannenwald, B. B.; Tapia Araya, S.; Tapprogge, S.; Tarem, S.; Tartarelli, G. F.; Tas, P.; Tasevsky, M.; Tashiro, T.; Tassi, E.; Tavares Delgado, A.; Tayalati, Y.; Taylor, A. C.; Taylor, A. J.; Taylor, G. N.; Taylor, P. T. E.; Taylor, W.; Teixeira-Dias, P.; Temple, D.; Ten Kate, H.; Teng, P. K.; Teoh, J. J.; Tepel, F.; Terada, S.; Terashi, K.; Terron, J.; Terzo, S.; Testa, M.; Teuscher, R. J.; Thais, S. J.; Theveneaux-Pelzer, T.; Thiele, F.; Thomas, J. P.; Thomas-Wilsker, J.; Thompson, P. D.; Thompson, A. S.; Thomsen, L. A.; Thomson, E.; Tian, Y.; Tibbetts, M. J.; Ticse Torres, R. E.; Tikhomirov, V. O.; Tikhonov, Yu. A.; Timoshenko, S.; Tipton, P.; Tisserant, S.; Todome, K.; Todorova-Nova, S.; Todt, S.; Tojo, J.; Tokár, S.; Tokushuku, K.; Tolley, E.; Tomlinson, L.; Tomoto, M.; Tompkins, L.; Toms, K.; Tong, B.; Tornambe, P.; Torrence, E.; Torres, H.; Torró Pastor, E.; Toth, J.; Touchard, F.; Tovey, D. R.; Treado, C. J.; Trefzger, T.; Tresoldi, F.; Tricoli, A.; Trigger, I. M.; Trincaz-Duvoid, S.; Tripiana, M. F.; Trischuk, W.; Trocmé, B.; Trofymov, A.; Troncon, C.; Trottier-McDonald, M.; Trovatelli, M.; Truong, L.; Trzebinski, M.; Trzupek, A.; Tsang, K. W.; Tseng, J. C.-L.; Tsiareshka, P. V.; Tsipolitis, G.; Tsirintanis, N.; Tsiskaridze, S.; Tsiskaridze, V.; Tskhadadze, E. G.; Tsukerman, I. I.; Tsulaia, V.; Tsuno, S.; Tsybychev, D.; Tu, Y.; Tudorache, A.; Tudorache, V.; Tulbure, T. T.; Tuna, A. N.; Turchikhin, S.; Turgeman, D.; Turk Cakir, I.; Turra, R.; Tuts, P. M.; Ucchielli, G.; Ueda, I.; Ughetto, M.; Ukegawa, F.; Unal, G.; Undrus, A.; Unel, G.; Ungaro, F. C.; Unno, Y.; Uno, K.; Unverdorben, C.; Urban, J.; Urquijo, P.; Urrejola, P.; Usai, G.; Usui, J.; Vacavant, L.; Vacek, V.; Vachon, B.; Vadla, K. O. H.; Vaidya, A.; Valderanis, C.; Valdes Santurio, E.; Valente, M.; Valentinetti, S.; Valero, A.; Valéry, L.; Valkar, S.; Vallier, A.; Valls Ferrer, J. A.; van den Wollenberg, W.; van der Graaf, H.; van Gemmeren, P.; van Nieuwkoop, J.; van Vulpen, I.; van Woerden, M. C.; Vanadia, M.; Vandelli, W.; Vaniachine, A.; Vankov, P.; Vardanyan, G.; Vari, R.; Varnes, E. W.; Varni, C.; Varol, T.; Varouchas, D.; Vartapetian, A.; Varvell, K. E.; Vasquez, J. G.; Vasquez, G. 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H.; Vranjes, N.; Vranjes Milosavljevic, M.; Vrba, V.; Vreeswijk, M.; Vuillermet, R.; Vukotic, I.; Wagner, P.; Wagner, W.; Wagner-Kuhr, J.; Wahlberg, H.; Wahrmund, S.; Walder, J.; Walker, R.; Walkowiak, W.; Wallangen, V.; Wang, C.; Wang, C.; Wang, F.; Wang, H.; Wang, H.; Wang, J.; Wang, J.; Wang, Q.; Wang, R.-J.; Wang, R.; Wang, S. M.; Wang, T.; Wang, W.; Wang, W.; Wang, Z.; Wanotayaroj, C.; Warburton, A.; Ward, C. P.; Wardrope, D. R.; Washbrook, A.; Watkins, P. M.; Watson, A. T.; Watson, M. F.; Watts, G.; Watts, S.; Waugh, B. M.; Webb, A. F.; Webb, S.; Weber, M. S.; Weber, S. M.; Weber, S. W.; Weber, S. A.; Webster, J. S.; Weidberg, A. R.; Weinert, B.; Weingarten, J.; Weirich, M.; Weiser, C.; Weits, H.; Wells, P. S.; Wenaus, T.; Wengler, T.; Wenig, S.; Wermes, N.; Werner, M. D.; Werner, P.; Wessels, M.; Weston, T. D.; Whalen, K.; Whallon, N. L.; Wharton, A. M.; White, A. S.; White, A.; White, M. J.; White, R.; Whiteson, D.; Whitmore, B. W.; Wickens, F. 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Y.; Yusuff, I.; Zabinski, B.; Zacharis, G.; Zaidan, R.; Zaitsev, A. M.; Zakharchuk, N.; Zalieckas, J.; Zaman, A.; Zambito, S.; Zanzi, D.; Zeitnitz, C.; Zemaityte, G.; Zemla, A.; Zeng, J. C.; Zeng, Q.; Zenin, O.; Ženiš, T.; Zerwas, D.; Zhang, D.; Zhang, D.; Zhang, F.; Zhang, G.; Zhang, H.; Zhang, J.; Zhang, L.; Zhang, L.; Zhang, M.; Zhang, P.; Zhang, R.; Zhang, R.; Zhang, X.; Zhang, Y.; Zhang, Z.; Zhao, X.; Zhao, Y.; Zhao, Z.; Zhemchugov, A.; Zhou, B.; Zhou, C.; Zhou, L.; Zhou, M.; Zhou, M.; Zhou, N.; Zhu, C. G.; Zhu, H.; Zhu, J.; Zhu, Y.; Zhuang, X.; Zhukov, K.; Zibell, A.; Zieminska, D.; Zimine, N. I.; Zimmermann, C.; Zimmermann, S.; Zinonos, Z.; Zinser, M.; Ziolkowski, M.; Živković, L.; Zobernig, G.; Zoccoli, A.; Zou, R.; Zur Nedden, M.; Zwalinski, L.; Atlas Collaboration

2018-02-01

A detailed study of multiparticle azimuthal correlations is presented using p p data at √{s }=5.02 and 13 TeV, and p +Pb data at √{sNN}=5.02 TeV, recorded with the ATLAS detector at the CERN Large Hadron Collider. The azimuthal correlations are probed using four-particle cumulants cn{4 } and flow coefficients vn{4 } =(-cn{4 } ) 1 /4 for n =2 and 3, with the goal of extracting long-range multiparticle azimuthal correlation signals and suppressing the short-range correlations. The values of cn{4 } are obtained as a function of the average number of charged particles per event, <" close=">Nch>">Nch, using the recently proposed two-subevent and three-subevent cumulant methods, and compared with results obtained with the standard cumulant method. The standard method is found to be strongly biased by short-range correlations, which originate mostly from jets with a positive contribution to cn{4 } . The three-subevent method, on the other hand, is found to be least sensitive to short-range correlations. The three-subevent method gives a negative c2{4 } , and therefore a well-defined v2{4 } , nearly independent of Measurement of long-range multiparticle azimuthal correlations with the subevent cumulant method in p p and p +Pb collisions with the ATLAS detector at the CERN Large Hadron Collider

DOE PAGES

Aaboud, M.; Aad, G.; Abbott, B.; ...

2018-02-12

A detailed study of multiparticle azimuthal correlations is presented using pp data at √s = 5.02 and 13 TeV, and p+Pb data at √ sNN = 5.02 TeV, recorded with the ATLAS detector at the CERN Large Hadron Collider. The azimuthal correlations are probed using four-particle cumulants c n {4} and flow coefficients v n {4} = (-c n{4}) 1/4 for n = 2 and 3, with the goal of extracting long-range multiparticle azimuthal correlation signals and suppressing the short-range correlations. The values of c n {4} are obtained as a function of the average number of charged particles permore » event, (N ch), using the recently proposed two-subevent and three-subevent cumulant methods, and compared with results obtained with the standard cumulant method. The standard method is found to be strongly biased by short-range correlations, which originate mostly from jets with a positive contribution to c n {4}. The three-subevent method, on the other hand, is found to be least sensitive to short-range correlations. The three-subevent method gives a negative c 2 {4}, and therefore a well-defined v 2 {4}, nearly independent of (N ch), which implies that the long-range multiparticle azimuthal correlations persist to events with low multiplicity. Furthermore, v 2 {4} is found to be smaller than the v 2 {2} measured using the two-particle correlation method, as expected for long-range collective behavior. Finally, the measured values of v 2 {4} and v 2 {2} are used to estimate the number of sources relevant for the initial eccentricity in the collision geometry. The results based on the subevent cumulant technique provide direct evidence, in small collision systems, for a long-range collectivity involving many particles distributed across a broad rapidity interval.« less

Broadband Ground Motion Synthesis of the 1999 Turkey Earthquakes Based On: 3-D Velocity Inversion, Finite Difference Calculations and Emprical Greens Functions

NASA Astrophysics Data System (ADS)

Gok, R.; Kalafat, D.; Hutchings, L.

2003-12-01

We analyze over 3,500 aftershocks recorded by several seismic networks during the 1999 Marmara, Turkey earthquakes. The analysis provides source parameters of the aftershocks, a three-dimensional velocity structure from tomographic inversion, an input three-dimensional velocity model for a finite difference wave propagation code (E3D, Larsen 1998), and records available for use as empirical Green's functions. Ultimately our goal is to model the 1999 earthquakes from DC to 25 Hz and study fault rupture mechanics and kinematic rupture models. We performed the simultaneous inversion for hypocenter locations and three-dimensional P- and S- wave velocity structure of Marmara Region using SIMULPS14 along with 2,500 events with more than eight P- readings and an azimuthal gap of less than 180\\deg. The resolution of calculated velocity structure is better in the eastern Marmara than the western Marmara region due to the dense ray coverage. We used the obtained velocity structure as input into the finite difference algorithm and validated the model by using M < 4 earthquakes as point sources and matching long period waveforms (f < 0.5 Hz). We also obtained Mo, fc and individual station kappa values for over 500 events by performing a simultaneous inversion to fit these parameters with a Brune source model. We used the results of the source inversion to deconvolve out a Brune model from small to moderate size earthquakes (M < 4.0) to obtain empirical Green's function (EGF) for the higher frequency range of ground motion synthesis (0.5 < f > 25 Hz). We additionally obtained the source scaling relation (energy-moment) of these aftershocks. We have generated several scenarios constrained by a priori knowledge of the Izmit and Duzce rupture parameters to validate our prediction capability.

Thermal conductivity of ternary III-V semiconductor alloys: The role of mass difference and long-range order

NASA Astrophysics Data System (ADS)

Mei, S.; Knezevic, I.

2018-03-01

Thermal transport in bulk ternary III-V arsenide (III-As) semiconductor alloys was investigated using equilibrium molecular dynamics with optimized Albe-Tersoff empirical interatomic potentials. Existing potentials for binary AlAs, GaAs, and InAs were optimized to match experimentally obtained acoustic-phonon dispersions and temperature-dependent thermal conductivity. Calculations of thermal transport in ternary III-Vs commonly employ the virtual-crystal approximation (VCA), where the structure is assumed to be a random alloy and all group-III atoms (cations) are treated as if they have an effective weighted-average mass. Here, we showed that it is critical to treat atomic masses explicitly and that the thermal conductivity obtained with explicit atomic masses differs considerably from the value obtained with the average VCA cation mass. The larger the difference between the cation masses, the poorer the VCA prediction for thermal conductivity. The random-alloy assumption in the VCA is also challenged because X-ray diffraction and transmission electron microscopy show order in InGaAs, InAlAs, and GaAlAs epilayers. We calculated thermal conductivity for three common types of order (CuPt-B, CuAu-I, and triple-period-A) and showed that the experimental results for In0.53Ga0.47As and In0.52Al0.48As, which are lattice matched to the InP substrate, can be reproduced in molecular dynamics simulation with 2% and 8% of random disorder, respectively. Based on our results, thermal transport in ternary III-As alloys appears to be governed by the competition between mass-difference scattering, which is much more pronounced than the VCA suggests, and the long-range order that these alloys support.

A low-order model for long-range infrasound propagation in random atmospheric waveguides

NASA Astrophysics Data System (ADS)

Millet, C.; Lott, F.

2014-12-01

In numerical modeling of long-range infrasound propagation in the atmosphere, the wind and temperature profiles are usually obtained as a result of matching atmospheric models to empirical data. The atmospheric models are classically obtained from operational numerical weather prediction centers (NOAA Global Forecast System or ECMWF Integrated Forecast system) as well as atmospheric climate reanalysis activities and thus, do not explicitly resolve atmospheric gravity waves (GWs). The GWs are generally too small to be represented in Global Circulation Models, and their effects on the resolved scales need to be parameterized in order to account for fine-scale atmospheric inhomogeneities (for length scales less than 100 km). In the present approach, the sound speed profiles are considered as random functions, obtained by superimposing a stochastic GW field on the ECMWF reanalysis ERA-Interim. The spectral domain is binned by a large number of monochromatic GWs, and the breaking of each GW is treated independently from the others. The wave equation is solved using a reduced-order model, starting from the classical normal mode technique. We focus on the asymptotic behavior of the transmitted waves in the weakly heterogeneous regime (for which the coupling between the wave and the medium is weak), with a fixed number of propagating modes that can be obtained by rearranging the eigenvalues by decreasing Sobol indices. The most important feature of the stochastic approach lies in the fact that the model order (i.e. the number of relevant eigenvalues) can be computed to satisfy a given statistical accuracy whatever the frequency. As the low-order model preserves the overall structure of waveforms under sufficiently small perturbations of the profile, it can be applied to sensitivity analysis and uncertainty quantification. The gain in CPU cost provided by the low-order model is essential for extracting statistical information from simulations. The statistics of a transmitted broadband pulse are computed by decomposing the original pulse into a sum of modal pulses that propagate with different phase speeds and can be described by a front pulse stabilization theory. The method is illustrated on two large-scale infrasound calibration experiments, that were conducted at the Sayarim Military Range, Israel, in 2009 and 2011.

Temporal variations in optical and microphysical properties of mineral dust and biomass burning aerosol derived from daytime Raman lidar observations over Warsaw, Poland

NASA Astrophysics Data System (ADS)

Janicka, Lucja; Stachlewska, Iwona S.; Veselovskii, Igor; Baars, Holger

2017-11-01

In July 2013, favorable weather conditions caused a severe events of advection of biomass burning particles of Canadian forest fires to Europe. The smoke layers were widely observed, especially in Western Europe. An unusual atmospheric aerosol composition was measured at the EARLINET site in Warsaw, Central Poland, during a short event that occurred between 11 and 21 UTC on 10th July 2013. Additionally to the smoke layer, mineral dust was detected in a separate layer. The long-range dust transport pathway followed an uncommon way; originating in Western Sahara, passing above middle Atlantic, and circulating over British Islands, prior to its arrival to Poland. An effective radius of 560 nm was obtained for Saharan dust over Warsaw. This relatively small effective radius is likely due to the long time of the transport. The aerosol-polarization-Raman PollyXT-UW lidar was used for a successful daytime Raman retrieval of the aerosol optical properties at selected times during this short event. The aerosol vertical structure during the inflow over Warsaw in terms of optical properties and depolarization was analyzed, indicating clear distinction of the layers. The microphysical properties were inverted from the lidar derived optical data for selected ranges as representing the smoke and the mineral dust. For smoke, the effective radius was in the range of 0.29-0.36 μm and the complex refractive index 1.36 + 0.008i, on average. For dust, the values of 0.33-0.56 μm and 1.56 + 0.004i were obtained. An evolution of the aerosol composition over Warsaw during the day was analyzed.

King post truss as a motif for internal structure of (meta)material with controlled elastic properties

NASA Astrophysics Data System (ADS)

Turco, Emilio; Giorgio, Ivan; Misra, Anil; dell'Isola, Francesco

2017-10-01

One of the most interesting challenges in the modern theory of materials consists in the determination of those microstructures which produce, at the macro-level, a class of metamaterials whose elastic range is many orders of magnitude wider than the one exhibited by `standard' materials. In dell'Isola et al. (2015 Zeitschrift für angewandte Mathematik und Physik 66, 3473-3498. (doi:10.1007/s00033-015-0556-4)), it was proved that, with a pantographic microstructure constituted by `long' micro-beams it is possible to obtain metamaterials whose elastic range spans up to an elongation exceeding 30%. In this paper, we demonstrate that the same behaviour can be obtained by means of an internal microstructure based on a king post motif. This solution shows many advantages: it involves only microbeams; all constituting beams are undergoing only extension or compression; all internal constraints are terminal pivots. While the elastic deformation energy can be determined as easily as in the case of long-beam microstructure, the proposed design seems to have obvious remarkable advantages: it seems to be more damage resistant and therefore to be able to have a wider elastic range; it can be realized with the same three-dimensional printing technology; it seems to be less subject to compression buckling. The analysis which we present here includes: (i) the determination of Hencky-type discrete models for king post trusses, (ii) the application of an effective integration scheme to a class of relevant deformation tests for the proposed metamaterial and (iii) the numerical determination of an equivalent second gradient continuum model. The numerical tools which we have developed and which are presented here can be readily used to develop an extensive measurement campaign for the proposed metamaterial.

Surface Plasmon Polariton-Assisted Long-Range Exciton Transport in Monolayer Semiconductor Lateral Heterostructure

NASA Astrophysics Data System (ADS)

Shi, Jinwei; Lin, Meng-Hsien; Chen, Yi-Tong; Estakhri, Nasim Mohammadi; Tseng, Guo-Wei; Wang, Yanrong; Chen, Hung-Ying; Chen, Chun-An; Shih, Chih-Kang; Alã¹, Andrea; Li, Xiaoqin; Lee, Yi-Hsien; Gwo, Shangjr

Recently, two-dimensional (2D) semiconductor heterostructures, i.e., atomically thin lateral heterostructures (LHSs) based on transition metal dichalcogenides (TMDs) have been demonstrated. In an optically excited LHS, exciton transport is typically limited to a rather short spatial range ( 1 micron). Furthermore, additional losses may occur at the lateral interfacial regions. Here, to overcome these challenges, we experimentally implement a planar metal-oxide-semiconductor (MOS) structure by placing a monolayer of WS2/MoS2 LHS on top of an Al2O3 capped Ag single-crystalline plate. We found that the exciton transport range can be extended to tens of microns. The process of long-range exciton transport in the MOS structure is confirmed to be mediated by an exciton-surface plasmon polariton-exciton conversion mechanism, which allows a cascaded energy transfer process. Thus, the planar MOS structure provides a platform seamlessly combining 2D light-emitting materials with plasmonic planar waveguides, offering great potential for developing integrated photonic/plasmonic functionalities.

Five ab initio potential energy and dipole moment surfaces for hydrated NaCl and NaF. I. Two-body interactions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Yimin, E-mail: yimin.wang@emory.edu; Bowman, Joel M., E-mail: jmbowma@emory.edu; Kamarchik, Eugene, E-mail: eugene.kamarchik@gmail.com

2016-03-21

We report full-dimensional, ab initio-based potentials and dipole moment surfaces for NaCl, NaF, Na{sup +}H{sub 2}O, F{sup −}H{sub 2}O, and Cl{sup −}H{sub 2}O. The NaCl and NaF potentials are diabatic ones that dissociate to ions. These are obtained using spline fits to CCSD(T)/aug-cc-pV5Z energies. In addition, non-linear least square fits using the Born-Mayer-Huggins potential are presented, providing accurate parameters based strictly on the current ab initio energies. The long-range behavior of the NaCl and NaF potentials is shown to go, as expected, accurately to the point-charge Coulomb interaction. The three ion-H{sub 2}O potentials are permutationally invariant fits to roughly 20 000more » coupled cluster CCSD(T) energies (awCVTZ basis for Na{sup +} and aVTZ basis for Cl{sup −} and F{sup −}), over a large range of distances and H{sub 2}O intramolecular configurations. These potentials are switched accurately in the long range to the analytical ion-dipole interactions, to improve computational efficiency. Dipole moment surfaces are fits to MP2 data; for the ion-ion cases, these are well described in the intermediate- and long-range by the simple point-charge expression. The performance of these new fits is examined by direct comparison to additional ab initio energies and dipole moments along various cuts. Equilibrium structures, harmonic frequencies, and electronic dissociation energies are also reported and compared to direct ab initio results. These indicate the high fidelity of the new PESs.« less

The Behavior of Matter under Nonequilibrium Conditions: Fundamental Aspects and Applications: Progress Report for Period August 15, 1989 - April 14, 1990

DOE R&D Accomplishments Database

Prigogine, I.

1989-10-01

As in the previous period, our work has been concerned with the study of the properties of nonequilibrium systems and especially with the mechanism of self-organization. As is well-known, the study of self-organization began with the investigation of hydrodynamical or chemical instabilities studied from the point of view of macroscopic physics. The main outcome is that nonequilibrium generates spatial correlations of macroscopic physics. The main outcome is that nonequilibrium generated spatial correlations of macroscopic range whose characteristics length is an intrinsic property and whose amplitude is determined by nonequilibrium constraints. A survey of the macroscopic approach to nonequilibrium states is given in the paper. "Nonequilibrium States and Long Range Correlations in Chemical Dynamics", by G. Nicolis at al. However, over the last few years important progress has been made in the simulation of nonequilibrium situations using mainly molecular dynamics. It appears now that processes corresponding to self-organization as well as the appearance of long-range correlations can be obtained in this way starting from a program involving Newtonian dynamics (generally the laws of interaction correspond to hard spheres or hard disks). Examples of such types of studies leading to Benard instabilities, to chemical clocks, or to spatial structure formation are given in this report. As a result, we may now view self-organization as a direct expression of tan appropriate microscopic dynamics. This is the reason why we have devoted much work to the study of large Poincare systems (LPS) involving continuous sets of resonances. These systems have been shown to lead, according to the constraints, either to equilibrium situations or to nonequilibrium states involving long range correlations. We discuss LPS in the frame of classical mechanics.

Mesoporous ZrO2 fibers with enhanced surface area and the application as recyclable absorbent

NASA Astrophysics Data System (ADS)

Yu, Zhichao; Liu, Benxue; Zhou, Haifeng; Feng, Cong; Wang, Xinqiang; Yuan, Kangkang; Gan, Xinzhu; Zhu, Luyi; Zhang, Guanghui; Xu, Dong

2017-03-01

Highly crystalline mesoporous zirconia fibers with high surface area have been prepared by the use of electrospinning combined with precursors method. The obtained precursor fibers were treated in water steam and directly in air at different temperature respectively. Compared with the direct calcination in air, the water steam cannot only promote the crystallization of ZrO2 but also effectively remove off the organics and prevent the pore structure collapse. Moreover, through adding hydrochloric acid to modify the solution pH value, the obtained t-ZrO2 fibers treated in water steam at 300 °C have high surface area and large pore volume of 232.70 m2 g-1 and 0.36 cm3 g-1. The formation mechanism of the mesostucture was studied and the schematic was represented. Compared with the previous reports of mesoporous ZrO2 fibers, the as-synthesized materials exhibited the high crystallinity, large surface area and the long-range order mesostructure.The adsorption of Congo red indicates that the samples have a high adsorption capacity of 103.46 mg g-1 and long-periodic repeated availability.

Study of the application of hydrogen fuel to long-range subsonic transport aircraft. Volume 1: Summary

NASA Technical Reports Server (NTRS)

Brewer, G. D.; Morris, R. E.; Lange, R. H.; Moore, J. W.

1975-01-01

The feasibility of using liquid hydrogen as fuel in advanced designs of long range, subsonic transport aircraft is assessed. Both passenger and cargo type aircraft are investigated. Comparisons of physical, performance, and economic parameters of the LH2 fueled designs with conventionally fueled aircraft are presented. Design studies are conducted to determine appropriate characteristics for the hydrogen related systems required on board the aircraft. These studies included consideration of material, structural, and thermodynamic requirements of the cryogenic fuel tanks and fuel systems with the structural support and thermal protection systems.

Capturing non-local interactions by long short-term memory bidirectional recurrent neural networks for improving prediction of protein secondary structure, backbone angles, contact numbers and solvent accessibility.

PubMed

Heffernan, Rhys; Yang, Yuedong; Paliwal, Kuldip; Zhou, Yaoqi

2017-09-15

The accuracy of predicting protein local and global structural properties such as secondary structure and solvent accessible surface area has been stagnant for many years because of the challenge of accounting for non-local interactions between amino acid residues that are close in three-dimensional structural space but far from each other in their sequence positions. All existing machine-learning techniques relied on a sliding window of 10-20 amino acid residues to capture some 'short to intermediate' non-local interactions. Here, we employed Long Short-Term Memory (LSTM) Bidirectional Recurrent Neural Networks (BRNNs) which are capable of capturing long range interactions without using a window. We showed that the application of LSTM-BRNN to the prediction of protein structural properties makes the most significant improvement for residues with the most long-range contacts (|i-j| >19) over a previous window-based, deep-learning method SPIDER2. Capturing long-range interactions allows the accuracy of three-state secondary structure prediction to reach 84% and the correlation coefficient between predicted and actual solvent accessible surface areas to reach 0.80, plus a reduction of 5%, 10%, 5% and 10% in the mean absolute error for backbone ϕ , ψ , θ and τ angles, respectively, from SPIDER2. More significantly, 27% of 182724 40-residue models directly constructed from predicted C α atom-based θ and τ have similar structures to their corresponding native structures (6Å RMSD or less), which is 3% better than models built by ϕ and ψ angles. We expect the method to be useful for assisting protein structure and function prediction. The method is available as a SPIDER3 server and standalone package at http://sparks-lab.org . yaoqi.zhou@griffith.edu.au or yuedong.yang@griffith.edu.au. Supplementary data are available at Bioinformatics online. © The Author (2017). Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com

A new capacitive long-range displacement nanometer sensor with differential sensing structure based on time-grating

NASA Astrophysics Data System (ADS)

Yu, Zhicheng; Peng, Kai; Liu, Xiaokang; Pu, Hongji; Chen, Ziran

2018-05-01

High-precision displacement sensors, which can measure large displacements with nanometer resolution, are key components in many ultra-precision fabrication machines. In this paper, a new capacitive nanometer displacement sensor with differential sensing structure is proposed for long-range linear displacement measurements based on an approach denoted time grating. Analytical models established using electric field coupling theory and an area integral method indicate that common-mode interference will result in a first-harmonic error in the measurement results. To reduce the common-mode interference, the proposed sensor design employs a differential sensing structure, which adopts a second group of induction electrodes spatially separated from the first group of induction electrodes by a half-pitch length. Experimental results based on a prototype sensor demonstrate that the measurement accuracy and the stability of the sensor are substantially improved after adopting the differential sensing structure. Finally, a prototype sensor achieves a measurement accuracy of  ±200 nm over the full 200 mm measurement range of the sensor.

Lockheed laminar-flow control systems development and applications

NASA Technical Reports Server (NTRS)

Lange, Roy H.

1987-01-01

Progress is summarized from 1974 to the present in the practical application of laminar-flow control (LFC) to subsonic transport aircraft. Those efforts included preliminary design system studies of commercial and military transports and experimental investigations leading to the development of the leading-edge flight test article installed on the NASA JetStar flight test aircraft. The benefits of LFC on drag, fuel efficiency, lift-to-drag ratio, and operating costs are compared with those for turbulent flow aircraft. The current activities in the NASA Industry Laminar-Flow Enabling Technologies Development contract include summaries of activities in the Task 1 development of a slotted-surface structural concept using advanced aluminum materials and the Task 2 preliminary conceptual design study of global-range military hybrid laminar flow control (HLFC) to obtain data at high Reynolds numbers and at Mach numbers representative of long-range subsonic transport aircraft operation.

Recent Advances in the Theory and Simulation of Model Colloidal Microphase Formers.

PubMed

Zhuang, Yuan; Charbonneau, Patrick

2016-08-18

This mini-review synthesizes our understanding of the equilibrium behavior of particle-based models with short-range attractive and long-range repulsive (SALR) interactions. These models, which can form stable periodic microphases, aim to reproduce the essence of colloidal suspensions with competing interparticle interactions. Ordered structures, however, have yet to be obtained in experiments. In order to better understand the hurdles to periodic microphase assembly, marked theoretical and simulation advances have been made over the past few years. Here, we present recent progress in the study of microphases in models with SALR interactions using liquid-state theory and density-functional theory as well as numerical simulations. Combining these various approaches provides a description of periodic microphases, and gives insights into the rich phenomenology of the surrounding disordered regime. Ongoing research directions in the thermodynamics of models with SALR interactions are also presented.

Dependence of Van-Vleck paramagnetism on the size of nanocrystals in superstoichiometric TiO{sub y}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Valeeva, A. A., E-mail: valeeva@ihim.uran.ru; Nazarova, S. Z.; Rempel, A. A.

2016-04-15

In situ measurements of the magnetic susceptibility of titanium monoxide nanocrystals with superstoichiometric composition TiO{sub y} (y > 1) in the 300–1200 K temperature range showed that this value depends not only on the structural state of a sample, but also on the size of crystals. Analysis of data obtained for both ordered and disordered TiO{sub y} showed that the Van-Vleck paramagnetism is inversely proportional to the nanocrystal size because of breakage of the symmetry of local environment of the near-surface atoms of titanium and oxygen. The Van-Vleck paramagnetism contribution due to atomic-vacancy disorder in superstoichiometric titanium monoxide nanocrystals, asmore » well as in the stoichiometric composition, is proportional to a deviation of the degree of long-range order from its maximum value.« less

Long-range temporal correlations in the Kardar-Parisi-Zhang growth: numerical simulations

NASA Astrophysics Data System (ADS)

Song, Tianshu; Xia, Hui

2016-11-01

To analyze long-range temporal correlations in surface growth, we study numerically the (1  +  1)-dimensional Kardar-Parisi-Zhang (KPZ) equation driven by temporally correlated noise, and obtain the scaling exponents based on two different numerical methods. Our simulations show that the numerical results are in good agreement with the dynamic renormalization group (DRG) predictions, and are also consistent with the simulation results of the ballistic deposition (BD) model.

Conformational switching upon phosphorylation: a predictive framework based on energy landscape principles.

PubMed

Lätzer, Joachim; Shen, Tongye; Wolynes, Peter G

2008-02-19

We investigate how post-translational phosphorylation modifies the global conformation of a protein by changing its free energy landscape using two test proteins, cystatin and NtrC. We first examine the changes in a free energy landscape caused by phosphorylation using a model containing information about both structural forms. For cystatin the free energy cost is fairly large indicating a low probability of sampling the phosphorylated conformation in a perfectly funneled landscape. The predicted barrier for NtrC conformational transition is several times larger than the barrier for cystatin, indicating that the switch protein NtrC most probably follows a partial unfolding mechanism to move from one basin to the other. Principal component analysis and linear response theory show how the naturally occurring conformational changes in unmodified proteins are captured and stabilized by the change of interaction potential. We also develop a partially guided structure prediction Hamiltonian which is capable of predicting the global structure of a phosphorylated protein using only knowledge of the structure of the unphosphorylated protein or vice versa. This algorithm makes use of a generic transferable long-range residue contact potential along with details of structure short range in sequence. By comparing the results obtained with this guided transferable potential to those from the native-only, perfectly funneled Hamiltonians, we show that the transferable Hamiltonian correctly captures the nature of the global conformational changes induced by phosphorylation and can sample substantially correct structures for the modified protein with high probability.

On the structure of the disordered Bi 2Te 4O 11 phase

NASA Astrophysics Data System (ADS)

Masson, O.; Thomas, P.; Durand, O.; Hansen, T.; Champarnaud, J. C.; Mercurio, D.

2004-06-01

The structure of the disordered metastable Bi 2Te 4O 11 phase has been investigated using both neutron powder diffraction and reverse Monte Carlo (RMC) modelling. The average structure, of fluorite-type (space group Fm 3¯m ), is characterized by very high Debye-Waller parameters, especially for oxygen. Whereas the cations form a fairly well-defined FCC lattice, the oxygen sublattice is very disordered. It is shown that the local order is similar to that present in the stable monoclinic Bi 2Te 4O 11 phase. Clear differences are observed for the intermediate range order. The present phase is analogous to the "anti-glass" phases reported by Trömel in other tellurium-based mixed oxides. However, whereas Trömel defines anti-glass as having long range order but no short range order, it is shown here that this phase is best described as an intermediate state between the amorphous and crystalline states, i.e. having short and medium range order similar to that of tellurite glasses and a premise of long range order with the cations only.

Very Long Baseline Array Imaging of Type-2 Seyferts with Double-peaked Narrow Emission Lines: Searches for Sub-kpc Dual AGNs and Jet-powered Outflows

NASA Astrophysics Data System (ADS)

Liu, Xin; Lazio, T. Joseph W.; Shen, Yue; Strauss, Michael A.

2018-02-01

This paper presents Very Long Baseline Array (VLBA) observations of 13 double-peaked [O III] emission-line type-2 active galactic nuclei (AGNs) at redshifts 0.06 < z < 0.41 (with a median redshift of z ∼ 0.15) identified in the Sloan Digital Sky Survey. Such double-peaked emission-line objects may result from jets or outflows from the central engine or from a dual AGN. The VLBA provides an angular resolution of ≲10 pc at the distance of many of these galaxies, sufficient to resolve the radio emission from extremely close dual AGNs and to contribute to understanding the origin of double-peaked [O III] emission lines. Of the 13 galaxies observed at 3.6 cm (8.4 GHz), we detect six at a 1σ sensitivity level of ∼0.15 mJy beam‑1, two of which show clear jet structures on scales ranging from a few milliarcseconds to tens of milliarcseconds (corresponding to a few pc to tens of pc at a median redshift of 0.15). We suggest that radio-loud, double-peaked emission-line type-2 AGNs may be indicative of jet produced structures, but a larger sample of double-peaked [O III] AGNs with high angular resolution radio observations will be required to confirm this suggestion. Based, in part, on observations made with the Very Long Baseline Array, obtained at the Long Baseline Observatory. The Long Baseline Observatory is a facility of the National Science Foundation operated under cooperative agreement by Associated Universities, Inc.

Direct Human Contact with Siloxanes (Silicones) – Safety or Risk Part 1. Characteristics of Siloxanes (Silicones)

PubMed Central

Mojsiewicz-Pieńkowska, Krystyna; Jamrógiewicz, Marzena; Szymkowska, Katarzyna; Krenczkowska, Dominika

2016-01-01

Siloxanes are commonly known as silicones. They belong to the organosilicon compounds and are exclusively obtained by synthesis. Their chemical structure determines a range of physicochemical properties which were recognized as unique. Due to the susceptibility to chemical modifications, ability to create short, long or complex polymer particles, siloxanes found an application in many areas of human life. Siloxanes differ in particle size, molecular weight, shape and chemical groups. As a result, this determines the different physico-chemical properties, that directly affect the safety or the risk of their use. The areas that can be a source of danger to human health will be commented in this paper. PMID:27303296

Characterization of the Shuttle Landing Facility as a laser range for testing and evaluation of EO systems

NASA Astrophysics Data System (ADS)

Stromqvist Vetelino, Frida; Borbath, Michael R.; Andrews, Larry C.; Phillips, Ronald L.; Burdge, Geoffrey L.; Chin, Peter G.; Galus, Darren J.; Wayne, David; Pescatore, Robert; Cowan, Doris; Thomas, Frederick

2005-08-01

The Shuttle Landing Facility runway at the Kennedy Space Center in Cape Canaveral, Florida is almost 5 km long and 100 m wide. Its homogeneous environment makes it a unique and ideal place for testing and evaluating EO systems. An experiment, with the goal of characterizing atmospheric parameters on the runway, was conducted in June 2005. Weather data was collected and the refractive index structure parameter was measured with a commercial scintillometer. The inner scale of turbulence was inferred from wind speed measurements and surface roughness. Values of the crosswind speed obtained from the scintillometer were compared with wind measurements taken by a weather station.

Observing the overall rocking motion of a protein in a crystal

NASA Astrophysics Data System (ADS)

Ma, Peixiang; Xue, Yi; Coquelle, Nicolas; Haller, Jens D.; Yuwen, Tairan; Ayala, Isabel; Mikhailovskii, Oleg; Willbold, Dieter; Colletier, Jacques-Philippe; Skrynnikov, Nikolai R.; Schanda, Paul

2015-10-01

The large majority of three-dimensional structures of biological macromolecules have been determined by X-ray diffraction of crystalline samples. High-resolution structure determination crucially depends on the homogeneity of the protein crystal. Overall `rocking' motion of molecules in the crystal is expected to influence diffraction quality, and such motion may therefore affect the process of solving crystal structures. Yet, so far overall molecular motion has not directly been observed in protein crystals, and the timescale of such dynamics remains unclear. Here we use solid-state NMR, X-ray diffraction methods and μs-long molecular dynamics simulations to directly characterize the rigid-body motion of a protein in different crystal forms. For ubiquitin crystals investigated in this study we determine the range of possible correlation times of rocking motion, 0.1-100 μs. The amplitude of rocking varies from one crystal form to another and is correlated with the resolution obtainable in X-ray diffraction experiments.

Suppressed Blinking and Auger Recombination in Near-Infrared Type-II InP/CdS Nanocrystal Quantum Dots

PubMed Central

Dennis, Allison M.; Mangum, Benjamin D.; Piryatinski, Andrei; Park, Young-Shin; Hannah, Daniel C.; Casson, Joanna L.; Williams, Darrick J.; Schaller, Richard D.; Htoon, Han; Hollingsworth, Jennifer A.

2012-01-01

Non-blinking excitonic emission from near-infrared and type-II nanocrystal quantum dots (NQDs) is reported for the first time. To realize this unusual degree of stability at the single-dot level, novel InP/CdS core/shell NQDs were synthesized for a range of shell thicknesses (~1–11 monolayers of CdS). Ensemble spectroscopy measurements (photoluminescence peak position and radiative lifetimes) and electronic structure calculations established the transition from type-I to type-II band alignment in these heterostructured NQDs. More significantly, single-NQD studies revealed clear evidence for blinking suppression that was not strongly shell-thickness dependent, while photobleaching and biexciton lifetimes trended explicitly with extent of shelling. Specifically, very long biexciton lifetimes—up to >7 ns—were obtained for the thickest-shell structures, indicating dramatic suppression of non-radiative Auger recombination. This new system demonstrates that electronic structure and shell thickness can be employed together to effect control over key single-dot and ensemble NQD photophysical properties. PMID:23030497

Kinetic transition in the order-disorder transformation at a solid/liquid interface

NASA Astrophysics Data System (ADS)

Galenko, P. K.; Nizovtseva, I. G.; Reuther, K.; Rettenmayr, M.

2018-01-01

Phase-field analysis for the kinetic transition in an ordered crystal structure growing from an undercooled liquid is carried out. The results are interpreted on the basis of analytical and numerical solutions of equations describing the dynamics of the phase field, the long-range order parameter as well as the atomic diffusion within the crystal/liquid interface and in the bulk crystal. As an example, the growth of a binary A50B50 crystal is described, and critical undercoolings at characteristic changes of growth velocity and the long-range order parameter are defined. For rapidly growing crystals, analogies and qualitative differences are found in comparison with known non-equilibrium effects, particularly solute trapping and disorder trapping. The results and model predictions are compared qualitatively with results of the theory of kinetic phase transitions (Chernov 1968 Sov. Phys. JETP 26, 1182-1190) and with experimental data obtained for rapid dendritic solidification of congruently melting alloy with order-disorder transition (Hartmann et al. 2009 Europhys. Lett. 87, 40007 (doi:10.1209/0295-5075/87/40007)). This article is part of the theme issue `From atomistic interfaces to dendritic patterns'.

Short, intermediate and long range order in amorphous ices

NASA Astrophysics Data System (ADS)

Martelli, Fausto; Torquato, Salvatore; Giovanbattista, Nicolas; Car, Roberto

Water exhibits polyamorphism, i.e., it exists in more than one amorphous state. The most common forms of glassy water are the low-density amorphous (LDA) and the high-density amorphous (HDA) ices. LDA, the most abundant form of ice in the Universe, transforms into HDA upon isothermal compression. We model the transformation of LDA into HDA under isothermal compression with classical molecular dynamics simulations. We analyze the molecular structures with a recently introduced scalar order metric to measure short and intermediate range order. In addition, we rank the structures by their degree of hyperuniformity, i.e.,the extent to which long range density fluctuations are suppressed. F.M. and R.C. acknowledge support from the Department of Energy (DOE) under Grant No. DE-SC0008626.

The successful merger of theoretical thermochemistry with fragment-based methods in quantum chemistry.

PubMed

Ramabhadran, Raghunath O; Raghavachari, Krishnan

2014-12-16

CONSPECTUS: Quantum chemistry and electronic structure theory have proven to be essential tools to the experimental chemist, in terms of both a priori predictions that pave the way for designing new experiments and rationalizing experimental observations a posteriori. Translating the well-established success of electronic structure theory in obtaining the structures and energies of small chemical systems to increasingly larger molecules is an exciting and ongoing central theme of research in quantum chemistry. However, the prohibitive computational scaling of highly accurate ab initio electronic structure methods poses a fundamental challenge to this research endeavor. This scenario necessitates an indirect fragment-based approach wherein a large molecule is divided into small fragments and is subsequently reassembled to compute its energy accurately. In our quest to further reduce the computational expense associated with the fragment-based methods and overall enhance the applicability of electronic structure methods to large molecules, we realized that the broad ideas involved in a different area, theoretical thermochemistry, are transferable to the area of fragment-based methods. This Account focuses on the effective merger of these two disparate frontiers in quantum chemistry and how new concepts inspired by theoretical thermochemistry significantly reduce the total number of electronic structure calculations needed to be performed as part of a fragment-based method without any appreciable loss of accuracy. Throughout, the generalized connectivity based hierarchy (CBH), which we developed to solve a long-standing problem in theoretical thermochemistry, serves as the linchpin in this merger. The accuracy of our method is based on two strong foundations: (a) the apt utilization of systematic and sophisticated error-canceling schemes via CBH that result in an optimal cutting scheme at any given level of fragmentation and (b) the use of a less expensive second layer of electronic structure method to recover all the missing long-range interactions in the parent large molecule. Overall, the work featured here dramatically decreases the computational expense and empowers the execution of very accurate ab initio calculations (gold-standard CCSD(T)) on large molecules and thereby facilitates sophisticated electronic structure applications to a wide range of important chemical problems.

Selective Activation of Resting-State Networks following Focal Stimulation in a Connectome-Based Network Model of the Human Brain

PubMed Central

2016-01-01

Abstract When the brain is stimulated, for example, by sensory inputs or goal-oriented tasks, the brain initially responds with activities in specific areas. The subsequent pattern formation of functional networks is constrained by the structural connectivity (SC) of the brain. The extent to which information is processed over short- or long-range SC is unclear. Whole-brain models based on long-range axonal connections, for example, can partly describe measured functional connectivity dynamics at rest. Here, we study the effect of SC on the network response to stimulation. We use a human whole-brain network model comprising long- and short-range connections. We systematically activate each cortical or thalamic area, and investigate the network response as a function of its short- and long-range SC. We show that when the brain is operating at the edge of criticality, stimulation causes a cascade of network recruitments, collapsing onto a smaller space that is partly constrained by SC. We found both short- and long-range SC essential to reproduce experimental results. In particular, the stimulation of specific areas results in the activation of one or more resting-state networks. We suggest that the stimulus-induced brain activity, which may indicate information and cognitive processing, follows specific routes imposed by structural networks explaining the emergence of functional networks. We provide a lookup table linking stimulation targets and functional network activations, which potentially can be useful in diagnostics and treatments with brain stimulation. PMID:27752540

Quantitative determination of the conformational properties of partially folded and intrinsically disordered proteins using NMR dipolar couplings.

PubMed

Jensen, Malene Ringkjøbing; Markwick, Phineus R L; Meier, Sebastian; Griesinger, Christian; Zweckstetter, Markus; Grzesiek, Stephan; Bernadó, Pau; Blackledge, Martin

2009-09-09

Intrinsically disordered proteins (IDPs) inhabit a conformational landscape that is too complex to be described by classical structural biology, posing an entirely new set of questions concerning the molecular understanding of functional biology. The characterization of the conformational properties of IDPs, and the elucidation of the role they play in molecular function, is therefore one of the major challenges remaining for modern structural biology. NMR is the technique of choice for studying this class of proteins, providing information about structure, flexibility, and interactions at atomic resolution even in completely disordered states. In particular, residual dipolar couplings (RDCs) have been shown to be uniquely sensitive and powerful tools for characterizing local and long-range structural behavior in disordered proteins. In this review we describe recent applications of RDCs to quantitatively describe the level of local structure and transient long-range order in IDPs involved in viral replication, neurodegenerative disease, and cancer.

Search for long-lived particles that decay into final states containing two electrons or two muons in proton-proton collisions at √{s }=8 TeV

NASA Astrophysics Data System (ADS)

Khachatryan, V.; Sirunyan, A. M.; Tumasyan, A.; Adam, W.; Bergauer, T.; Dragicevic, M.; Erö, J.; Friedl, M.; Frühwirth, R.; Ghete, V. M.; Hartl, C.; Hörmann, N.; Hrubec, J.; Jeitler, M.; Kiesenhofer, W.; Knünz, V.; Krammer, M.; Krätschmer, I.; Liko, D.; Mikulec, I.; Rabady, D.; Rahbaran, B.; Rohringer, H.; Schöfbeck, R.; Strauss, J.; Treberer-Treberspurg, W.; Waltenberger, W.; Wulz, C.-E.; Mossolov, V.; Shumeiko, N.; Suarez Gonzalez, J.; Alderweireldt, S.; Bansal, M.; Bansal, S.; Cornelis, T.; De Wolf, E. A.; Janssen, X.; Knutsson, A.; Lauwers, J.; Luyckx, S.; Ochesanu, S.; Rougny, R.; Van De Klundert, M.; Van Haevermaet, H.; Van Mechelen, P.; Van Remortel, N.; Van Spilbeeck, A.; Blekman, F.; Blyweert, S.; D'Hondt, J.; Daci, N.; Heracleous, N.; Keaveney, J.; Lowette, S.; Maes, M.; Olbrechts, A.; Python, Q.; Strom, D.; Tavernier, S.; Van Doninck, W.; Van Mulders, P.; Van Onsem, G. P.; Villella, I.; Caillol, C.; Clerbaux, B.; De Lentdecker, G.; Dobur, D.; Favart, L.; Gay, A. P. R.; Grebenyuk, A.; Léonard, A.; Mohammadi, A.; Perniè, L.; Randle-conde, A.; Reis, T.; Seva, T.; Thomas, L.; Vander Velde, C.; Vanlaer, P.; Wang, J.; Zenoni, F.; Adler, V.; Beernaert, K.; Benucci, L.; Cimmino, A.; Costantini, S.; Crucy, S.; Dildick, S.; Fagot, A.; Garcia, G.; Mccartin, J.; Ocampo Rios, A. A.; Ryckbosch, D.; Salva Diblen, S.; Sigamani, M.; Strobbe, N.; Thyssen, F.; Tytgat, M.; Yazgan, E.; Zaganidis, N.; Basegmez, S.; Beluffi, C.; Bruno, G.; Castello, R.; Caudron, A.; Ceard, L.; Da Silveira, G. G.; Delaere, C.; du Pree, T.; Favart, D.; Forthomme, L.; Giammanco, A.; Hollar, J.; Jafari, A.; Jez, P.; Komm, M.; Lemaitre, V.; Nuttens, C.; Pagano, D.; Perrini, L.; Pin, A.; Piotrzkowski, K.; Popov, A.; Quertenmont, L.; Selvaggi, M.; Vidal Marono, M.; Vizan Garcia, J. M.; Beliy, N.; Caebergs, T.; Daubie, E.; Hammad, G. H.; Aldá Júnior, W. L.; Alves, G. A.; Brito, L.; Correa Martins Junior, M.; Dos Reis Martins, T.; Mora Herrera, C.; Pol, M. E.; Rebello Teles, P.; Carvalho, W.; Chinellato, J.; Custódio, A.; Da Costa, E. M.; De Jesus Damiao, D.; De Oliveira Martins, C.; Fonseca De Souza, S.; Malbouisson, H.; Matos Figueiredo, D.; Mundim, L.; Nogima, H.; Prado Da Silva, W. L.; Santaolalla, J.; Santoro, A.; Sznajder, A.; Tonelli Manganote, E. J.; Vilela Pereira, A.; Bernardes, C. A.; Dogra, S.; Fernandez Perez Tomei, T. R.; Gregores, E. M.; Mercadante, P. G.; Novaes, S. F.; Padula, Sandra S.; Aleksandrov, A.; Genchev, V.; Hadjiiska, R.; Iaydjiev, P.; Marinov, A.; Piperov, S.; Rodozov, M.; Sultanov, G.; Vutova, M.; Dimitrov, A.; Glushkov, I.; Litov, L.; Pavlov, B.; Petkov, P.; Bian, J. G.; Chen, G. M.; Chen, H. S.; Chen, M.; Cheng, T.; Du, R.; Jiang, C. H.; Plestina, R.; Romeo, F.; Tao, J.; Wang, Z.; Asawatangtrakuldee, C.; Ban, Y.; Li, Q.; Liu, S.; Mao, Y.; Qian, S. J.; Wang, D.; Zou, W.; Avila, C.; Cabrera, A.; Chaparro Sierra, L. F.; Florez, C.; Gomez, J. P.; Gomez Moreno, B.; Sanabria, J. C.; Godinovic, N.; Lelas, D.; Polic, D.; Puljak, I.; Antunovic, Z.; Kovac, M.; Brigljevic, V.; Kadija, K.; Luetic, J.; Mekterovic, D.; Sudic, L.; Attikis, A.; Mavromanolakis, G.; Mousa, J.; Nicolaou, C.; Ptochos, F.; Razis, P. A.; Bodlak, M.; Finger, M.; Finger, M.; Assran, Y.; Elgammal, S.; Mahmoud, M. A.; Radi, A.; Kadastik, M.; Murumaa, M.; Raidal, M.; Tiko, A.; Eerola, P.; Fedi, G.; Voutilainen, M.; Härkönen, J.; Karimäki, V.; Kinnunen, R.; Kortelainen, M. J.; Lampén, T.; Lassila-Perini, K.; Lehti, S.; Lindén, T.; Luukka, P.; Mäenpää, T.; Peltola, T.; Tuominen, E.; Tuominiemi, J.; Tuovinen, E.; Wendland, L.; Talvitie, J.; Tuuva, T.; Besancon, M.; Couderc, F.; Dejardin, M.; Denegri, D.; Fabbro, B.; Faure, J. L.; Favaro, C.; Ferri, F.; Ganjour, S.; Givernaud, A.; Gras, P.; Hamel de Monchenault, G.; Jarry, P.; Locci, E.; Malcles, J.; Rander, J.; Rosowsky, A.; Titov, M.; Baffioni, S.; Beaudette, F.; Busson, P.; Charlot, C.; Dahms, T.; Dalchenko, M.; Dobrzynski, L.; Filipovic, N.; Florent, A.; Granier de Cassagnac, R.; Mastrolorenzo, L.; Miné, P.; Mironov, C.; Naranjo, I. N.; Nguyen, M.; Ochando, C.; Paganini, P.; Regnard, S.; Salerno, R.; Sauvan, J. B.; Sirois, Y.; Veelken, C.; Yilmaz, Y.; Zabi, A.; Agram, J.-L.; Andrea, J.; Aubin, A.; Bloch, D.; Brom, J.-M.; Chabert, E. C.; Collard, C.; Conte, E.; Fontaine, J.-C.; Gelé, D.; Goerlach, U.; Goetzmann, C.; Le Bihan, A.-C.; Skovpen, K.; Van Hove, P.; Gadrat, S.; Beauceron, S.; Beaupere, N.; Boudoul, G.; Bouvier, E.; Brochet, S.; Carrillo Montoya, C. A.; Chasserat, J.; Chierici, R.; Contardo, D.; Depasse, P.; El Mamouni, H.; Fan, J.; Fay, J.; Gascon, S.; Gouzevitch, M.; Ille, B.; Kurca, T.; Lethuillier, M.; Mirabito, L.; Perries, S.; Ruiz Alvarez, J. D.; Sabes, D.; Sgandurra, L.; Sordini, V.; Vander Donckt, M.; Verdier, P.; Viret, S.; Xiao, H.; Tsamalaidze, Z.; Autermann, C.; Beranek, S.; Bontenackels, M.; Edelhoff, M.; Feld, L.; Heister, A.; Hindrichs, O.; Klein, K.; Ostapchuk, A.; Raupach, F.; Sammet, J.; Schael, S.; Weber, H.; Wittmer, B.; Zhukov, V.; Ata, M.; Brodski, M.; Dietz-Laursonn, E.; Duchardt, D.; Erdmann, M.; Fischer, R.; Güth, A.; Hebbeker, T.; Heidemann, C.; Hoepfner, K.; Klingebiel, D.; Knutzen, S.; Kreuzer, P.; Merschmeyer, M.; Meyer, A.; Millet, P.; Olschewski, M.; Padeken, K.; Papacz, P.; Reithler, H.; Schmitz, S. A.; Sonnenschein, L.; Teyssier, D.; Thüer, S.; Weber, M.; Cherepanov, V.; Erdogan, Y.; Flügge, G.; Geenen, H.; Geisler, M.; Haj Ahmad, W.; Hoehle, F.; Kargoll, B.; Kress, T.; Kuessel, Y.; Künsken, A.; Lingemann, J.; Nowack, A.; Nugent, I. M.; Perchalla, L.; Pooth, O.; Stahl, A.; Aldaya Martin, M.; Asin, I.; Bartosik, N.; Behr, J.; Behrens, U.; Bell, A. J.; Bethani, A.; Borras, K.; Burgmeier, A.; Cakir, A.; Calligaris, L.; Campbell, A.; Choudhury, S.; Costanza, F.; Diez Pardos, C.; Dolinska, G.; Dooling, S.; Dorland, T.; Eckerlin, G.; Eckstein, D.; Eichhorn, T.; Flucke, G.; Garay Garcia, J.; Geiser, A.; Gunnellini, P.; Hauk, J.; Hempel, M.; Jung, H.; Kalogeropoulos, A.; Kasemann, M.; Katsas, P.; Kieseler, J.; Kleinwort, C.; Korol, I.; Krücker, D.; Lange, W.; Leonard, J.; Lipka, K.; Lobanov, A.; Lohmann, W.; Lutz, B.; Mankel, R.; Marfin, I.; Melzer-Pellmann, I.-A.; Meyer, A. B.; Mittag, G.; Mnich, J.; Mussgiller, A.; Naumann-Emme, S.; Nayak, A.; Ntomari, E.; Perrey, H.; Pitzl, D.; Placakyte, R.; Raspereza, A.; Ribeiro Cipriano, P. M.; Roland, B.; Ron, E.; Sahin, M. Ö.; Salfeld-Nebgen, J.; Saxena, P.; Schoerner-Sadenius, T.; Schröder, M.; Seitz, C.; Spannagel, S.; Vargas Trevino, A. D. R.; Walsh, R.; Wissing, C.; Blobel, V.; Centis Vignali, M.; Draeger, A. r.; Erfle, J.; Garutti, E.; Goebel, K.; Görner, M.; Haller, J.; Hoffmann, M.; Höing, R. S.; Junkes, A.; Kirschenmann, H.; Klanner, R.; Kogler, R.; Lange, J.; Lapsien, T.; Lenz, T.; Marchesini, I.; Ott, J.; Peiffer, T.; Perieanu, A.; Pietsch, N.; Poehlsen, J.; Poehlsen, T.; Rathjens, D.; Sander, C.; Schettler, H.; Schleper, P.; Schlieckau, E.; Schmidt, A.; Seidel, M.; Sola, V.; Stadie, H.; Steinbrück, G.; Troendle, D.; Usai, E.; Vanelderen, L.; Vanhoefer, A.; Barth, C.; Baus, C.; Berger, J.; Böser, C.; Butz, E.; Chwalek, T.; De Boer, W.; Descroix, A.; Dierlamm, A.; Feindt, M.; Frensch, F.; Giffels, M.; Gilbert, A.; Hartmann, F.; Hauth, T.; Husemann, U.; Katkov, I.; Kornmayer, A.; Kuznetsova, E.; Lobelle Pardo, P.; Mozer, M. U.; Müller, T.; Müller, Th.; Nürnberg, A.; Quast, G.; Rabbertz, K.; Röcker, S.; Simonis, H. J.; Stober, F. M.; Ulrich, R.; Wagner-Kuhr, J.; Wayand, S.; Weiler, T.; Wolf, R.; Anagnostou, G.; Daskalakis, G.; Geralis, T.; Giakoumopoulou, V. A.; Kyriakis, A.; Loukas, D.; Markou, A.; Markou, C.; Psallidas, A.; Topsis-Giotis, I.; Agapitos, A.; Kesisoglou, S.; Panagiotou, A.; Saoulidou, N.; Stiliaris, E.; Aslanoglou, X.; Evangelou, I.; Flouris, G.; Foudas, C.; Kokkas, P.; Manthos, N.; Papadopoulos, I.; Paradas, E.; Strologas, J.; Bencze, G.; Hajdu, C.; Hidas, P.; Horvath, D.; Sikler, F.; Veszpremi, V.; Vesztergombi, G.; Zsigmond, A. J.; Beni, N.; Czellar, S.; Karancsi, J.; Molnar, J.; Palinkas, J.; Szillasi, Z.; Makovec, A.; Raics, P.; Trocsanyi, Z. L.; Ujvari, B.; Swain, S. K.; Beri, S. B.; Bhatnagar, V.; Gupta, R.; Bhawandeep, U.; Kalsi, A. K.; Kaur, M.; Kumar, R.; Mittal, M.; Nishu, N.; Singh, J. B.; Kumar, Ashok; Kumar, Arun; Ahuja, S.; Bhardwaj, A.; Choudhary, B. C.; Kumar, A.; Malhotra, S.; Naimuddin, M.; Ranjan, K.; Sharma, V.; Banerjee, S.; Bhattacharya, S.; Chatterjee, K.; Dutta, S.; Gomber, B.; Jain, Sa.; Jain, Sh.; Khurana, R.; Modak, A.; Mukherjee, S.; Roy, D.; Sarkar, S.; Sharan, M.; Abdulsalam, A.; Dutta, D.; Kailas, S.; Kumar, V.; Mohanty, A. K.; Pant, L. M.; Shukla, P.; Topkar, A.; Aziz, T.; Banerjee, S.; Bhowmik, S.; Chatterjee, R. M.; Dewanjee, R. K.; Dugad, S.; Ganguly, S.; Ghosh, S.; Guchait, M.; Gurtu, A.; Kole, G.; Kumar, S.; Maity, M.; Majumder, G.; Mazumdar, K.; Mohanty, G. B.; Parida, B.; Sudhakar, K.; Wickramage, N.; Bakhshiansohi, H.; Behnamian, H.; Etesami, S. M.; Fahim, A.; Goldouzian, R.; Khakzad, M.; Mohammadi Najafabadi, M.; Naseri, M.; Paktinat Mehdiabadi, S.; Rezaei Hosseinabadi, F.; Safarzadeh, B.; Zeinali, M.; Felcini, M.; Grunewald, M.; Abbrescia, M.; Calabria, C.; Chhibra, S. S.; Colaleo, A.; Creanza, D.; De Filippis, N.; De Palma, M.; Fiore, L.; Iaselli, G.; Maggi, G.; Maggi, M.; My, S.; Nuzzo, S.; Pompili, A.; Pugliese, G.; Radogna, R.; Selvaggi, G.; Sharma, A.; Silvestris, L.; Venditti, R.; Verwilligen, P.; Abbiendi, G.; Benvenuti, A. C.; Bonacorsi, D.; Braibant-Giacomelli, S.; Brigliadori, L.; Campanini, R.; Capiluppi, P.; Castro, A.; Cavallo, F. R.; Codispoti, G.; Cuffiani, M.; Dallavalle, G. M.; Fabbri, F.; Fanfani, A.; Fasanella, D.; Giacomelli, P.; Grandi, C.; Guiducci, L.; Marcellini, S.; Masetti, G.; Montanari, A.; Navarria, F. L.; Perrotta, A.; Primavera, F.; Rossi, A. M.; Rovelli, T.; Siroli, G. P.; Tosi, N.; Travaglini, R.; Albergo, S.; Cappello, G.; Chiorboli, M.; Costa, S.; Giordano, F.; Potenza, R.; Tricomi, A.; Tuve, C.; Barbagli, G.; Ciulli, V.; Civinini, C.; D'Alessandro, R.; Focardi, E.; Gallo, E.; Gonzi, S.; Gori, V.; Lenzi, P.; Meschini, M.; Paoletti, S.; Sguazzoni, G.; Tropiano, A.; Benussi, L.; Bianco, S.; Fabbri, F.; Piccolo, D.; Ferretti, R.; Ferro, F.; Lo Vetere, M.; Robutti, E.; Tosi, S.; Dinardo, M. E.; Fiorendi, S.; Gennai, S.; Gerosa, R.; Ghezzi, A.; Govoni, P.; Lucchini, M. T.; Malvezzi, S.; Manzoni, R. A.; Martelli, A.; Marzocchi, B.; Menasce, D.; Moroni, L.; Paganoni, M.; Pedrini, D.; Ragazzi, S.; Redaelli, N.; Tabarelli de Fatis, T.; Buontempo, S.; Cavallo, N.; Di Guida, S.; Fabozzi, F.; Iorio, A. O. M.; Lista, L.; Meola, S.; Merola, M.; Paolucci, P.; Azzi, P.; Bacchetta, N.; Biasotto, M.; Bisello, D.; Branca, A.; Carlin, R.; Checchia, P.; Dall'Osso, M.; Dorigo, T.; Dosselli, U.; Fanzago, F.; Galanti, M.; Gasparini, U.; Giubilato, P.; Gozzelino, A.; Lacaprara, S.; Margoni, M.; Meneguzzo, A. T.; Pazzini, J.; Pozzobon, N.; Ronchese, P.; Simonetto, F.; Torassa, E.; Tosi, M.; Ventura, S.; Zotto, P.; Zucchetta, A.; Gabusi, M.; Ratti, S. P.; Re, V.; Riccardi, C.; Salvini, P.; Vitulo, P.; Biasini, M.; Bilei, G. M.; Ciangottini, D.; Fanò, L.; Lariccia, P.; Mantovani, G.; Menichelli, M.; Saha, A.; Santocchia, A.; Spiezia, A.; Androsov, K.; Azzurri, P.; Bagliesi, G.; Bernardini, J.; Boccali, T.; Broccolo, G.; Castaldi, R.; Ciocci, M. A.; Dell'Orso, R.; Donato, S.; Fiori, F.; Foà, L.; Giassi, A.; Grippo, M. T.; Ligabue, F.; Lomtadze, T.; Martini, L.; Messineo, A.; Moon, C. S.; Palla, F.; Rizzi, A.; Savoy-Navarro, A.; Serban, A. T.; Spagnolo, P.; Squillacioti, P.; Tenchini, R.; Tonelli, G.; Venturi, A.; Verdini, P. G.; Vernieri, C.; Barone, L.; Cavallari, F.; D'imperio, G.; Del Re, D.; Diemoz, M.; Jorda, C.; Longo, E.; Margaroli, F.; Meridiani, P.; Micheli, F.; Nourbakhsh, S.; Organtini, G.; Paramatti, R.; Rahatlou, S.; Rovelli, C.; Santanastasio, F.; Soffi, L.; Traczyk, P.; Amapane, N.; Arcidiacono, R.; Argiro, S.; Arneodo, M.; Bellan, R.; Biino, C.; Cartiglia, N.; Casasso, S.; Costa, M.; Degano, A.; Demaria, N.; Finco, L.; Mariotti, C.; Maselli, S.; Migliore, E.; Monaco, V.; Musich, M.; Obertino, M. M.; Ortona, G.; Pacher, L.; Pastrone, N.; Pelliccioni, M.; Pinna Angioni, G. L.; Potenza, A.; Romero, A.; Ruspa, M.; Sacchi, R.; Solano, A.; Staiano, A.; Tamponi, U.; Belforte, S.; Candelise, V.; Casarsa, M.; Cossutti, F.; Della Ricca, G.; Gobbo, B.; La Licata, C.; Marone, M.; Schizzi, A.; Umer, T.; Zanetti, A.; Chang, S.; Kropivnitskaya, A.; Nam, S. K.; Kim, D. H.; Kim, G. N.; Kim, M. S.; Kong, D. J.; Lee, S.; Oh, Y. D.; Park, H.; Sakharov, A.; Son, D. C.; Kim, T. J.; Kim, J. Y.; Song, S.; Choi, S.; Gyun, D.; Hong, B.; Jo, M.; Kim, H.; Kim, Y.; Lee, B.; Lee, K. S.; Park, S. K.; Roh, Y.; Yoo, H. D.; Choi, M.; Kim, J. H.; Park, I. C.; Ryu, G.; Ryu, M. S.; Choi, Y.; Choi, Y. K.; Goh, J.; Kim, D.; Kwon, E.; Lee, J.; Yu, I.; Juodagalvis, A.; Komaragiri, J. R.; Md Ali, M. A. B.; Casimiro Linares, E.; Castilla-Valdez, H.; De La Cruz-Burelo, E.; Heredia-de La Cruz, I.; Hernandez-Almada, A.; Lopez-Fernandez, R.; Sanchez-Hernandez, A.; Carrillo Moreno, S.; Vazquez Valencia, F.; Pedraza, I.; Salazar Ibarguen, H. A.; Morelos Pineda, A.; Krofcheck, D.; Butler, P. H.; Reucroft, S.; Ahmad, A.; Ahmad, M.; Hassan, Q.; Hoorani, H. R.; Khan, W. A.; Khurshid, T.; Shoaib, M.; Bialkowska, H.; Bluj, M.; Boimska, B.; Frueboes, T.; Górski, M.; Kazana, M.; Nawrocki, K.; Romanowska-Rybinska, K.; Szleper, M.; Zalewski, P.; Brona, G.; Bunkowski, K.; Cwiok, M.; Dominik, W.; Doroba, K.; Kalinowski, A.; Konecki, M.; Krolikowski, J.; Misiura, M.; Olszewski, M.; Wolszczak, W.; Bargassa, P.; Beirão Da Cruz E Silva, C.; Faccioli, P.; Ferreira Parracho, P. G.; Gallinaro, M.; Lloret Iglesias, L.; Nguyen, F.; Rodrigues Antunes, J.; Seixas, J.; Varela, J.; Vischia, P.; Golutvin, I.; Gorbunov, I.; Kamenev, A.; Karjavin, V.; Konoplyanikov, V.; Kozlov, G.; Lanev, A.; Malakhov, A.; Matveev, V.; Moisenz, P.; Palichik, V.; Perelygin, V.; Savina, M.; Shmatov, S.; Shulha, S.; Skatchkov, N.; Smirnov, V.; Zarubin, A.; Golovtsov, V.; Ivanov, Y.; Kim, V.; Levchenko, P.; Murzin, V.; Oreshkin, V.; Smirnov, I.; Sulimov, V.; Uvarov, L.; Vavilov, S.; Vorobyev, A.; Vorobyev, An.; Andreev, Yu.; Dermenev, A.; Gninenko, S.; Golubev, N.; Kirsanov, M.; Krasnikov, N.; Pashenkov, A.; Tlisov, D.; Toropin, A.; Epshteyn, V.; Gavrilov, V.; Lychkovskaya, N.; Popov, V.; Pozdnyakov, I.; Safronov, G.; Semenov, S.; Spiridonov, A.; Stolin, V.; Vlasov, E.; Zhokin, A.; Andreev, V.; Azarkin, M.; Dremin, I.; Kirakosyan, M.; Leonidov, A.; Mesyats, G.; Rusakov, S. V.; Vinogradov, A.; Belyaev, A.; Boos, E.; Bunichev, V.; Dubinin, M.; Dudko, L.; Gribushin, A.; Klyukhin, V.; Kodolova, O.; Lokhtin, I.; Obraztsov, S.; Perfilov, M.; Petrushanko, S.; Savrin, V.; Azhgirey, I.; Bayshev, I.; Bitioukov, S.; Kachanov, V.; Kalinin, A.; Konstantinov, D.; Krychkine, V.; Petrov, V.; Ryutin, R.; Sobol, A.; Tourtchanovitch, L.; Troshin, S.; Tyurin, N.; Uzunian, A.; Volkov, A.; Adzic, P.; Ekmedzic, M.; Milosevic, J.; Rekovic, V.; Alcaraz Maestre, J.; Battilana, C.; Calvo, E.; Cerrada, M.; Chamizo Llatas, M.; Colino, N.; De La Cruz, B.; Delgado Peris, A.; Domínguez Vázquez, D.; Escalante Del Valle, A.; Fernandez Bedoya, C.; Fernández Ramos, J. P.; Flix, J.; Fouz, M. C.; Garcia-Abia, P.; Gonzalez Lopez, O.; Goy Lopez, S.; Hernandez, J. M.; Josa, M. I.; Navarro De Martino, E.; Pérez-Calero Yzquierdo, A.; Puerta Pelayo, J.; Quintario Olmeda, A.; Redondo, I.; Romero, L.; Soares, M. S.; Albajar, C.; de Trocóniz, J. F.; Missiroli, M.; Moran, D.; Brun, H.; Cuevas, J.; Fernandez Menendez, J.; Folgueras, S.; Gonzalez Caballero, I.; Brochero Cifuentes, J. A.; Cabrillo, I. J.; Calderon, A.; Duarte Campderros, J.; Fernandez, M.; Gomez, G.; Graziano, A.; Lopez Virto, A.; Marco, J.; Marco, R.; Martinez Rivero, C.; Matorras, F.; Munoz Sanchez, F. J.; Piedra Gomez, J.; Rodrigo, T.; Rodríguez-Marrero, A. Y.; Ruiz-Jimeno, A.; Scodellaro, L.; Vila, I.; Vilar Cortabitarte, R.; Abbaneo, D.; Auffray, E.; Auzinger, G.; Bachtis, M.; Baillon, P.; Ball, A. H.; Barney, D.; Benaglia, A.; Bendavid, J.; Benhabib, L.; Benitez, J. F.; Bernet, C.; Bloch, P.; Bocci, A.; Bonato, A.; Bondu, O.; Botta, C.; Breuker, H.; Camporesi, T.; Cerminara, G.; Colafranceschi, S.; D'Alfonso, M.; d'Enterria, D.; Dabrowski, A.; David, A.; De Guio, F.; De Roeck, A.; De Visscher, S.; Di Marco, E.; Dobson, M.; Dordevic, M.; Dorney, B.; Dupont-Sagorin, N.; Elliott-Peisert, A.; Eugster, J.; Franzoni, G.; Funk, W.; Gigi, D.; Gill, K.; Giordano, D.; Girone, M.; Glege, F.; Guida, R.; Gundacker, S.; Guthoff, M.; Hammer, J.; Hansen, M.; Harris, P.; Hegeman, J.; Innocente, V.; Janot, P.; Kousouris, K.; Krajczar, K.; Lecoq, P.; Lourenço, C.; Magini, N.; Malgeri, L.; Mannelli, M.; Marrouche, J.; Masetti, L.; Meijers, F.; Mersi, S.; Meschi, E.; Moortgat, F.; Morovic, S.; Mulders, M.; Orsini, L.; Pape, L.; Perez, E.; Perrozzi, L.; Petrilli, A.; Petrucciani, G.; Pfeiffer, A.; Pimiä, M.; Piparo, D.; Plagge, M.; Racz, A.; Rolandi, G.; Rovere, M.; Sakulin, H.; Schäfer, C.; Schwick, C.; Sharma, A.; Siegrist, P.; Silva, P.; Simon, M.; Sphicas, P.; Spiga, D.; Steggemann, J.; Stieger, B.; Stoye, M.; Takahashi, Y.; Treille, D.; Tsirou, A.; Veres, G. I.; Wardle, N.; Wöhri, H. K.; Wollny, H.; Zeuner, W. D.; Bertl, W.; Deiters, K.; Erdmann, W.; Horisberger, R.; Ingram, Q.; Kaestli, H. C.; Kotlinski, D.; Langenegger, U.; Renker, D.; Rohe, T.; Bachmair, F.; Bäni, L.; Bianchini, L.; Buchmann, M. A.; Casal, B.; Chanon, N.; Dissertori, G.; Dittmar, M.; Donegà, M.; Dünser, M.; Eller, P.; Grab, C.; Hits, D.; Hoss, J.; Lustermann, W.; Mangano, B.; Marini, A. C.; Marionneau, M.; Martinez Ruiz del Arbol, P.; Masciovecchio, M.; Meister, D.; Mohr, N.; Musella, P.; Nägeli, C.; Nessi-Tedaldi, F.; Pandolfi, F.; Pauss, F.; Peruzzi, M.; Quittnat, M.; Rebane, L.; Rossini, M.; Starodumov, A.; Takahashi, M.; Theofilatos, K.; Wallny, R.; Weber, H. A.; Amsler, C.; Canelli, M. F.; Chiochia, V.; De Cosa, A.; Hinzmann, A.; Hreus, T.; Kilminster, B.; Lange, C.; Millan Mejias, B.; Ngadiuba, J.; Pinna, D.; Robmann, P.; Ronga, F. J.; Taroni, S.; Verzetti, M.; Yang, Y.; Cardaci, M.; Chen, K. H.; Ferro, C.; Kuo, C. M.; Lin, W.; Lu, Y. J.; Volpe, R.; Yu, S. S.; Chang, P.; Chang, Y. H.; Chang, Y. W.; Chao, Y.; Chen, K. F.; Chen, P. H.; Dietz, C.; Grundler, U.; Hou, W.-S.; Kao, K. Y.; Liu, Y. F.; Lu, R.-S.; Majumder, D.; Petrakou, E.; Tzeng, Y. M.; Wilken, R.; Asavapibhop, B.; Singh, G.; Srimanobhas, N.; Suwonjandee, N.; Adiguzel, A.; Bakirci, M. N.; Cerci, S.; Dozen, C.; Dumanoglu, I.; Eskut, E.; Girgis, S.; Gokbulut, G.; Gurpinar, E.; Hos, I.; Kangal, E. E.; Kayis Topaksu, A.; Onengut, G.; Ozdemir, K.; Ozturk, S.; Polatoz, A.; Sunar Cerci, D.; Tali, B.; Topakli, H.; Vergili, M.; Akin, I. V.; Bilin, B.; Bilmis, S.; Gamsizkan, H.; Isildak, B.; Karapinar, G.; Ocalan, K.; Sekmen, S.; Surat, U. E.; Yalvac, M.; Zeyrek, M.; Albayrak, E. A.; Gülmez, E.; Kaya, M.; Kaya, O.; Yetkin, T.; Cankocak, K.; Vardarlı, F. I.; Levchuk, L.; Sorokin, P.; Brooke, J. J.; Clement, E.; Cussans, D.; Flacher, H.; Goldstein, J.; Grimes, M.; Heath, G. P.; Heath, H. F.; Jacob, J.; Kreczko, L.; Lucas, C.; Meng, Z.; Newbold, D. M.; Paramesvaran, S.; Poll, A.; Sakuma, T.; Senkin, S.; Smith, V. J.; Williams, T.; Bell, K. W.; Belyaev, A.; Brew, C.; Brown, R. M.; Cockerill, D. J. A.; Coughlan, J. A.; Harder, K.; Harper, S.; Olaiya, E.; Petyt, D.; Shepherd-Themistocleous, C. H.; Thea, A.; Tomalin, I. R.; Womersley, W. J.; Worm, S. D.; Baber, M.; Bainbridge, R.; Buchmuller, O.; Burton, D.; Colling, D.; Cripps, N.; Dauncey, P.; Davies, G.; Della Negra, M.; Dunne, P.; Ferguson, W.; Fulcher, J.; Futyan, D.; Hall, G.; Iles, G.; Jarvis, M.; Karapostoli, G.; Kenzie, M.; Lane, R.; Lucas, R.; Lyons, L.; Magnan, A.-M.; Malik, S.; Mathias, B.; Nash, J.; Nikitenko, A.; Pela, J.; Pesaresi, M.; Petridis, K.; Raymond, D. M.; Rogerson, S.; Rose, A.; Seez, C.; Sharp, P.; Tapper, A.; Vazquez Acosta, M.; Virdee, T.; Zenz, S. C.; Cole, J. E.; Hobson, P. R.; Khan, A.; Kyberd, P.; Leggat, D.; Leslie, D.; Reid, I. D.; Symonds, P.; Teodorescu, L.; Turner, M.; Dittmann, J.; Hatakeyama, K.; Kasmi, A.; Liu, H.; Scarborough, T.; Charaf, O.; Cooper, S. I.; Henderson, C.; Rumerio, P.; Avetisyan, A.; Bose, T.; Fantasia, C.; Lawson, P.; Richardson, C.; Rohlf, J.; St. John, J.; Sulak, L.; Alimena, J.; Berry, E.; Bhattacharya, S.; Christopher, G.; Cutts, D.; Demiragli, Z.; Dhingra, N.; Ferapontov, A.; Garabedian, A.; Heintz, U.; Kukartsev, G.; Laird, E.; Landsberg, G.; Luk, M.; Narain, M.; Segala, M.; Sinthuprasith, T.; Speer, T.; Swanson, J.; Breedon, R.; Breto, G.; Calderon De La Barca Sanchez, M.; Chauhan, S.; Chertok, M.; Conway, J.; Conway, R.; Cox, P. T.; Erbacher, R.; Gardner, M.; Ko, W.; Lander, R.; Miceli, T.; Mulhearn, M.; Pellett, D.; Pilot, J.; Ricci-Tam, F.; Searle, M.; Shalhout, S.; Smith, J.; Squires, M.; Stolp, D.; Tripathi, M.; Wilbur, S.; Yohay, R.; Cousins, R.; Everaerts, P.; Farrell, C.; Hauser, J.; Ignatenko, M.; Rakness, G.; Takasugi, E.; Valuev, V.; Weber, M.; Burt, K.; Clare, R.; Ellison, J.; Gary, J. W.; Hanson, G.; Heilman, J.; Ivova Rikova, M.; Jandir, P.; Kennedy, E.; Lacroix, F.; Long, O. R.; Luthra, A.; Malberti, M.; Olmedo Negrete, M.; Shrinivas, A.; Sumowidagdo, S.; Wimpenny, S.; Branson, J. G.; Cerati, G. B.; Cittolin, S.; D'Agnolo, R. T.; Holzner, A.; Kelley, R.; Klein, D.; Letts, J.; Macneill, I.; Olivito, D.; Padhi, S.; Palmer, C.; Pieri, M.; Sani, M.; Sharma, V.; Simon, S.; Tadel, M.; Tu, Y.; Vartak, A.; Welke, C.; Würthwein, F.; Yagil, A.; Barge, D.; Bradmiller-Feld, J.; Campagnari, C.; Danielson, T.; Dishaw, A.; Dutta, V.; Flowers, K.; Franco Sevilla, M.; Geffert, P.; George, C.; Golf, F.; Gouskos, L.; Incandela, J.; Justus, C.; Mccoll, N.; Richman, J.; Stuart, D.; To, W.; West, C.; Yoo, J.; Apresyan, A.; Bornheim, A.; Bunn, J.; Chen, Y.; Duarte, J.; Mott, A.; Newman, H. B.; Pena, C.; Pierini, M.; Spiropulu, M.; Vlimant, J. R.; Wilkinson, R.; Xie, S.; Zhu, R. Y.; Azzolini, V.; Calamba, A.; Carlson, B.; Ferguson, T.; Iiyama, Y.; Paulini, M.; Russ, J.; Vogel, H.; Vorobiev, I.; Cumalat, J. P.; Ford, W. T.; Gaz, A.; Krohn, M.; Luiggi Lopez, E.; Nauenberg, U.; Smith, J. G.; Stenson, K.; Ulmer, K. A.; Wagner, S. R.; Alexander, J.; Chatterjee, A.; Chaves, J.; Chu, J.; Dittmer, S.; Eggert, N.; Mirman, N.; Nicolas Kaufman, G.; Patterson, J. R.; Ryd, A.; Salvati, E.; Skinnari, L.; Sun, W.; Teo, W. D.; Thom, J.; Thompson, J.; Tucker, J.; Weng, Y.; Winstrom, L.; Wittich, P.; Winn, D.; Abdullin, S.; Albrow, M.; Anderson, J.; Apollinari, G.; Bauerdick, L. A. T.; Beretvas, A.; Berryhill, J.; Bhat, P. C.; Bolla, G.; Burkett, K.; Butler, J. N.; Cheung, H. W. K.; Chlebana, F.; Cihangir, S.; Elvira, V. D.; Fisk, I.; Freeman, J.; Gao, Y.; Gottschalk, E.; Gray, L.; Green, D.; Grünendahl, S.; Gutsche, O.; Hanlon, J.; Hare, D.; Harris, R. M.; Hirschauer, J.; Hooberman, B.; Jindariani, S.; Johnson, M.; Joshi, U.; Kaadze, K.; Klima, B.; Kreis, B.; Kwan, S.; Linacre, J.; Lincoln, D.; Lipton, R.; Liu, T.; Lykken, J.; Maeshima, K.; Marraffino, J. M.; Martinez Outschoorn, V. I.; Maruyama, S.; Mason, D.; McBride, P.; Merkel, P.; Mishra, K.; Mrenna, S.; Nahn, S.; Newman-Holmes, C.; O'Dell, V.; Prokofyev, O.; Sexton-Kennedy, E.; Sharma, S.; Soha, A.; Spalding, W. J.; Spiegel, L.; Taylor, L.; Tkaczyk, S.; Tran, N. V.; Uplegger, L.; Vaandering, E. W.; Vidal, R.; Whitbeck, A.; Whitmore, J.; Yang, F.; Acosta, D.; Avery, P.; Bortignon, P.; Bourilkov, D.; Carver, M.; Curry, D.; Das, S.; De Gruttola, M.; Di Giovanni, G. P.; Field, R. D.; Fisher, M.; Furic, I. K.; Hugon, J.; Konigsberg, J.; Korytov, A.; Kypreos, T.; Low, J. F.; Matchev, K.; Mei, H.; Milenovic, P.; Mitselmakher, G.; Muniz, L.; Rinkevicius, A.; Shchutska, L.; Snowball, M.; Sperka, D.; Yelton, J.; Zakaria, M.; Hewamanage, S.; Linn, S.; Markowitz, P.; Martinez, G.; Rodriguez, J. L.; Adams, T.; Askew, A.; Bochenek, J.; Diamond, B.; Haas, J.; Hagopian, S.; Hagopian, V.; Johnson, K. F.; Prosper, H.; Veeraraghavan, V.; Weinberg, M.; Baarmand, M. M.; Hohlmann, M.; Kalakhety, H.; Yumiceva, F.; Adams, M. R.; Apanasevich, L.; Berry, D.; Betts, R. R.; Bucinskaite, I.; Cavanaugh, R.; Evdokimov, O.; Gauthier, L.; Gerber, C. E.; Hofman, D. J.; Kurt, P.; Moon, D. H.; O'Brien, C.; Sandoval Gonzalez, I. D.; Silkworth, C.; Turner, P.; Varelas, N.; Bilki, B.; Clarida, W.; Dilsiz, K.; Haytmyradov, M.; Merlo, J.-P.; Mermerkaya, H.; Mestvirishvili, A.; Moeller, A.; Nachtman, J.; Ogul, H.; Onel, Y.; Ozok, F.; Penzo, A.; Rahmat, R.; Sen, S.; Tan, P.; Tiras, E.; Wetzel, J.; Yi, K.; Barnett, B. A.; Blumenfeld, B.; Bolognesi, S.; Fehling, D.; Gritsan, A. V.; Maksimovic, P.; Martin, C.; Swartz, M.; Baringer, P.; Bean, A.; Benelli, G.; Bruner, C.; Kenny, R. P.; Malek, M.; Murray, M.; Noonan, D.; Sanders, S.; Sekaric, J.; Stringer, R.; Wang, Q.; Wood, J. S.; Chakaberia, I.; Ivanov, A.; Khalil, S.; Makouski, M.; Maravin, Y.; Saini, L. K.; Skhirtladze, N.; Svintradze, I.; Gronberg, J.; Lange, D.; Rebassoo, F.; Wright, D.; Baden, A.; Belloni, A.; Calvert, B.; Eno, S. C.; Gomez, J. A.; Hadley, N. J.; Kellogg, R. G.; Kolberg, T.; Lu, Y.; Mignerey, A. C.; Pedro, K.; Skuja, A.; Tonjes, M. B.; Tonwar, S. C.; Apyan, A.; Barbieri, R.; Bauer, G.; Busza, W.; Cali, I. A.; Chan, M.; Di Matteo, L.; Gomez Ceballos, G.; Goncharov, M.; Gulhan, D.; Klute, M.; Lai, Y. S.; Lee, Y.-J.; Levin, A.; Luckey, P. D.; Ma, T.; Paus, C.; Ralph, D.; Roland, C.; Roland, G.; Stephans, G. S. F.; Stöckli, F.; Sumorok, K.; Velicanu, D.; Veverka, J.; Wyslouch, B.; Yang, M.; Zanetti, M.; Zhukova, V.; Dahmes, B.; Gude, A.; Kao, S. C.; Klapoetke, K.; Kubota, Y.; Mans, J.; Pastika, N.; Rusack, R.; Singovsky, A.; Tambe, N.; Turkewitz, J.; Acosta, J. G.; Oliveros, S.; Avdeeva, E.; Bloom, K.; Bose, S.; Claes, D. R.; Dominguez, A.; Gonzalez Suarez, R.; Keller, J.; Knowlton, D.; Kravchenko, I.; Lazo-Flores, J.; Meier, F.; Ratnikov, F.; Snow, G. R.; Zvada, M.; Dolen, J.; Godshalk, A.; Iashvili, I.; Kharchilava, A.; Kumar, A.; Rappoccio, S.; Alverson, G.; Barberis, E.; Baumgartel, D.; Chasco, M.; Massironi, A.; Morse, D. M.; Nash, D.; Orimoto, T.; Trocino, D.; Wang, R.-J.; Wood, D.; Zhang, J.; Hahn, K. A.; Kubik, A.; Mucia, N.; Odell, N.; Pollack, B.; Pozdnyakov, A.; Schmitt, M.; Stoynev, S.; Sung, K.; Velasco, M.; Won, S.; Brinkerhoff, A.; Chan, K. M.; Drozdetskiy, A.; Hildreth, M.; Jessop, C.; Karmgard, D. J.; Kellams, N.; Lannon, K.; Lynch, S.; Marinelli, N.; Musienko, Y.; Pearson, T.; Planer, M.; Ruchti, R.; Smith, G.; Valls, N.; Wayne, M.; Wolf, M.; Woodard, A.; Antonelli, L.; Brinson, J.; Bylsma, B.; Durkin, L. S.; Flowers, S.; Hart, A.; Hill, C.; Hughes, R.; Kotov, K.; Ling, T. Y.; Luo, W.; Puigh, D.; Rodenburg, M.; Winer, B. L.; Wolfe, H.; Wulsin, H. W.; Driga, O.; Elmer, P.; Hardenbrook, J.; Hebda, P.; Hunt, A.; Koay, S. A.; Lujan, P.; Marlow, D.; Medvedeva, T.; Mooney, M.; Olsen, J.; Piroué, P.; Quan, X.; Saka, H.; Stickland, D.; Tully, C.; Werner, J. S.; Zuranski, A.; Brownson, E.; Malik, S.; Mendez, H.; Ramirez Vargas, J. E.; Barnes, V. E.; Benedetti, D.; Bortoletto, D.; De Mattia, M.; Gutay, L.; Hu, Z.; Jha, M. K.; Jones, M.; Jung, K.; Kress, M.; Leonardo, N.; Lopes Pegna, D.; Maroussov, V.; Miller, D. H.; Neumeister, N.; Radburn-Smith, B. C.; Shi, X.; Shipsey, I.; Silvers, D.; Svyatkovskiy, A.; Wang, F.; Xie, W.; Xu, L.; Zablocki, J.; Zheng, Y.; Parashar, N.; Stupak, J.; Adair, A.; Akgun, B.; Ecklund, K. M.; Geurts, F. J. M.; Li, W.; Michlin, B.; Padley, B. P.; Redjimi, R.; Roberts, J.; Zabel, J.; Betchart, B.; Bodek, A.; Covarelli, R.; de Barbaro, P.; Demina, R.; Eshaq, Y.; Ferbel, T.; Garcia-Bellido, A.; Goldenzweig, P.; Han, J.; Harel, A.; Khukhunaishvili, A.; Korjenevski, S.; Petrillo, G.; Vishnevskiy, D.; Ciesielski, R.; Demortier, L.; Goulianos, K.; Mesropian, C.; Arora, S.; Barker, A.; Chou, J. P.; Contreras-Campana, C.; Contreras-Campana, E.; Duggan, D.; Ferencek, D.; Gershtein, Y.; Gray, R.; Halkiadakis, E.; Hidas, D.; Kaplan, S.; Lath, A.; Panwalkar, S.; Park, M.; Patel, R.; Salur, S.; Schnetzer, S.; Somalwar, S.; Stone, R.; Thomas, S.; Thomassen, P.; Walker, M.; Rose, K.; Spanier, S.; York, A.; Bouhali, O.; Castaneda Hernandez, A.; Eusebi, R.; Flanagan, W.; Gilmore, J.; Kamon, T.; Khotilovich, V.; Krutelyov, V.; Montalvo, R.; Osipenkov, I.; Pakhotin, Y.; Perloff, A.; Roe, J.; Rose, A.; Safonov, A.; Suarez, I.; Tatarinov, A.; Akchurin, N.; Cowden, C.; Damgov, J.; Dragoiu, C.; Dudero, P. R.; Faulkner, J.; Kovitanggoon, K.; Kunori, S.; Lee, S. W.; Libeiro, T.; Volobouev, I.; Appelt, E.; Delannoy, A. G.; Greene, S.; Gurrola, A.; Johns, W.; Maguire, C.; Mao, Y.; Melo, A.; Sharma, M.; Sheldon, P.; Snook, B.; Tuo, S.; Velkovska, J.; Arenton, M. W.; Boutle, S.; Cox, B.; Francis, B.; Goodell, J.; Hirosky, R.; Ledovskoy, A.; Li, H.; Lin, C.; Neu, C.; Wood, J.; Clarke, C.; Harr, R.; Karchin, P. E.; Kottachchi Kankanamge Don, C.; Lamichhane, P.; Sturdy, J.; Belknap, D. A.; Carlsmith, D.; Cepeda, M.; Dasu, S.; Dodd, L.; Duric, S.; Friis, E.; Hall-Wilton, R.; Herndon, M.; Hervé, A.; Klabbers, P.; Lanaro, A.; Lazaridis, C.; Levine, A.; Loveless, R.; Mohapatra, A.; Ojalvo, I.; Perry, T.; Pierro, G. A.; Polese, G.; Ross, I.; Sarangi, T.; Savin, A.; Smith, W. H.; Taylor, D.; Vuosalo, C.; Woods, N.; CMS Collaboration

2015-03-01

A search is performed for long-lived particles that decay into final states that include a pair of electrons or a pair of muons. The experimental signature is a distinctive topology consisting of a pair of charged leptons originating from a displaced secondary vertex. Events corresponding to an integrated luminosity of 19.6 (20.5 ) fb-1 in the electron (muon) channel were collected with the CMS detector at the CERN LHC in proton-proton collisions at √{s }=8 TeV . No significant excess is observed above standard model expectations. Upper limits on the product of the cross section and branching fraction of such a signal are presented as a function of the long-lived particle's mean proper decay length. The limits are presented in an approximately model-independent way, allowing them to be applied to a wide class of models yielding the above topology. Over much of the investigated parameter space, the limits obtained are the most stringent to date. In the specific case of a model in which a Higgs boson in the mass range 125 - 1000 GeV /c2 decays into a pair of long-lived neutral bosons in the mass range 20 - 350 GeV /c2 , each of which can then decay to dileptons, the upper limits obtained are typically in the range 0.2-10 fb for mean proper decay lengths of the long-lived particles in the range 0.01-100 cm. In the case of the lowest Higgs mass considered (125 GeV /c2 ), the limits are in the range 2-50 fb. These limits are sensitive to Higgs boson branching fractions as low as 1 0-4.

Crystals of Janus colloids at various interaction ranges

DOE Office of Scientific and Technical Information (OSTI.GOV)

Preisler, Z.; Soft Condensed Matter, Debye Institute for Nanomaterials Science, Utrecht University, Princetonplein 5, 3584 CC Utrecht; Vissers, T.

We investigate the effect of interaction range on the phase behaviour of Janus particles with a Kern-Frenkel potential. Specifically, we study interaction ranges Δ = 0.1σ, 0.3σ, 0.4σ, 0.5σ with σ the particle diameter, and use variable box shape simulations to predict crystal structures. We found that changing the interaction range beyond 0.2σ drastically increases the variety of possible crystal structures. In addition to close-packed structures, we find body-centered tetragonal and AA-stacked hexagonal crystals, as well as several lamellar crystals. For long interaction ranges and low temperatures, we also observe an extremely large number of metastable structures which compete withmore » the thermodynamically stable ones. These competing structures hinder the detection of the lowest-energy crystal structures, and are also likely to interfere with the spontaneous formation of the ground-state structure. Finally, we determine the gas-liquid coexistence curves for several interaction ranges, and observe that these are metastable with respect to crystallization.« less

Physical-Chemical Properties of Articulated Rodlike Polymers

DTIC Science & Technology

1984-04-01

poly-lysine have shown an ’ordinary to extraordinary’ transition where long range forces are postulated to create a lattice -like structure between...concentrations, the scattering moieties are held in a pseudo- lattice order, As the concentration increases, the 57 effects of excluded volume become...were intermolecular since the chains were already fully extended. The long range nature of the electrostatic interactions created a pseudo- lattice

The model of the long-range effect in solids: Evolution of structure, clusters of internal boundaries, and their statistical descriptors

NASA Astrophysics Data System (ADS)

Herega, Alexander; Sukhanov, Volodymyr; Vyrovoy, Valery

2017-12-01

It is known that the multifocal mechanism of genesis of structure of heterogeneous materials provokes intensive formation of internal boundaries. In the present papers, the dependence of the structure and properties of material on the characteristic size and shape, the number and size distribution, and the character of interaction of individual internal boundaries and their clusters is studied. The limitation on the applicability of the material damage coefficient is established; the effective information descriptor of internal boundaries is proposed. An idea of the effect of long-range interaction in irradiated solids on the realization of the second-order phase transition is introduced; a phenomenological percolation model of the effect is proposed.

Water clusters in amorphous pharmaceuticals.

PubMed

Authelin, Jean-Rene; MacKenzie, Alan P; Rasmussen, Don H; Shalaev, Evgenyi Y

2014-09-01

Amorphous materials, although lacking the long-range translational and rotational order of crystalline and liquid crystalline materials, possess certain local (short-range) structure. This paper reviews the distribution of one particular component present in all amorphous pharmaceuticals, that is, water. Based on the current understanding of the structure of water, water molecules can exist in either unclustered form or as aggregates (clusters) of different sizes and geometries. Water clusters are reported in a range of amorphous systems including carbohydrates and their aqueous solutions, synthetic polymers, and proteins. Evidence of water clustering is obtained by various methods that include neutron and X-ray scattering, molecular dynamics simulation, water sorption isotherm, concentration dependence of the calorimetric Tg , dielectric relaxation, and nuclear magnetic resonance. A review of the published data suggests that clustering depends on water concentration, with unclustered water molecules existing at low water contents, whereas clusters form at intermediate water contents. The transition from water clusters to unclustered water molecules can be expected to change water dependence of pharmaceutical properties, such as rates of degradation. We conclude that a mechanistic understanding of the impact of water on the stability of amorphous pharmaceuticals would require systematic studies of water distribution and clustering, while such investigations are lacking. © 2014 Wiley Periodicals, Inc. and the American Pharmacists Association.

Hierarchy of low-energy models of the electronic structure of cuprate HTSCs: The role of long-range spin-correlated hops

NASA Astrophysics Data System (ADS)

Val'kov, V. V.; Mitskan, V. A.; Dzebisashvili, D. M.; Barabanov, A. F.

2018-02-01

It is shown that for the three-band Emery p-d-model that reflects the real structure of the CuO2-plane of high-temperature superconductors in the regime of strong electron correlations, it is possible to carry out a sequence of reductions to the effective models reproducing low-energy features of elementary excitation spectrum and revealing the spin-polaron nature of the Fermi quasiparticles. The first reduction leads to the spin-fermion model in which the subsystem of spin moments, coupled by the exchange interaction and localized on copper ions, strongly interacts with oxygen holes. The second reduction deals with the transformation from the spin-fermion model to the φ-d-exchange model. An important feature of this transformation is the large energy of the φ-d-exchange coupling, which leads to the formation of spin polarons. The use of this fact allows us to carry out the third reduction, resulting in the t ˜-J˜ *-I -model. Its distinctive feature is the importance of spin-correlated hops as compared to the role of such processes in the commonly used t-J*-model derived from the Hubbard model. Based on the comparative analysis of the spectrum of Fermi excitations calculated for the obtained effective models of the CuO2-plane of high-temperature superconductors, the important role of the usually ignored long-range spin-correlated hops is determined.

Capturing the crystalline phase of two-dimensional nanocrystal superlattices in action.

PubMed

Jiang, Zhang; Lin, Xiao-Min; Sprung, Michael; Narayanan, Suresh; Wang, Jin

2010-03-10

Critical photonic, electronic, and magnetic applications of two-dimensional nanocrystal superlattices often require nanostructures in perfect single-crystal phases with long-range order and limited defects. Here we discovered a crystalline phase with quasi-long-range positional order for two-dimensional nanocrystal superlattice domains self-assembled at the liquid-air interface during droplet evaporation, using in situ time-resolved X-ray scattering along with rigorous theories on two dimensional crystal structures. Surprisingly, it was observed that drying these superlattice domains preserved only an orientational order but not a long-range positional order, also supported by quantitative analysis of transmission electron microscopy images.

The very low frequency power spectrum of Centaurus X-3

NASA Technical Reports Server (NTRS)

Gruber, D. E.

1988-01-01

The long-term variability of Cen X-3 on time scales ranging from days to years has been examined by combining data obtained by the HEAO 1 A-4 instrument with data from Vela 5B. A simple interpretation of the data is made in terms of the standard alpha-disk model of accretion disk structure and dynamics. Assuming that the low-frequency variance represents the inherent variability of the mass transfer from the companion, the decline in power at higher frequencies results from the leveling of radial structure in the accretion disk through viscous mixing. The shape of the observed power spectrum is shown to be in excellent agreement with a calculation based on a simplified form of this model. The observed low-frequency power spectrum of Cen X-3 is consistent with a disk in which viscous mixing occurs about as rapidly as possible and on the largest scale possible.

Structure, phonons and related properties in zinc-IV-nitride (IV = silicon, germanium, tin), scandium nitride, and rare-earth nitrides

NASA Astrophysics Data System (ADS)

Paudel, Tula R.

This thesis presents a study of the phonons and related properties in two sets of nitride compounds, whose properties are until now relatively poorly known. The Zn-IV-N2 group of compounds with the group IV elements Si, Ge and Sn, form a series analogous to the well known III-N nitride series with group III element Al, Ga, In. Structurally, they can be derived by doubling the period of III-V compounds in the plane in two directions and replacing the group-III elements with Zn and a group-IV element in a particular ordered pattern. Even though they are similar to the well-known III-V nitride compounds, the study of the properties of these materials is in its early stages. The phonons in these materials and their relation to the phonons in the corresponding group-III nitrides are of fundamental interest. They are also of practical interest because the phonon related spectra such as infrared absorption and Raman spectroscopy are sensitive to the structural quality of the material and can thus be used to quantify the degree of crystalline perfection of real samples. First-principles calculations of the phonons and related ground state properties of these compounds were carried out using Density Functional Perturbation Theory (DFPT) with the Local Density Approximation (LDA) for exchange and correlation and using a pseudopotential plane wave implementation which was developed by several authors over the last decades. The main focus of our study is on the phonons at the center of the Brillouin zone because the latter are most directly related to commonly used spectroscopies to probe the vibrations in a solid: infrared reflectivity and Raman spectroscopy. For a semiconducting or insulating compound, a splitting occurs between transverse and longitudinal phonons at the Gamma-point because of the long-range nature of electrostatic forces. The concepts required to handle this problem are reviewed. Our discussion emphasizes how the various quantities required are related to various types of derivatives of the total energy versus perturbation parameters. Essentially, the long-range forces have to be treated explicitly in terms of the Born effective charge tensors which are the mixed second derivatives of the total energy of the system with respect to static electric fields and atomic displacements whereas the short-range part of the force constants is obtained from second derivatives versus atomic displacements. The second derivatives versus electrostatic field give the high-frequency dielectric function. The longitudinal and transverse response of the solid is then obtained from the calculation of the frequency dependent dielectric response function in the frequency range of the phonons. We thus present as results: first the equilibrium structure, i.e. the optimized lattice constants and internal coordinates which form the starting point for any study of the vibrational modes; second the vibrational modes at Gamma including their LO-TO splittings, third, the Born effective charges and the dielectric functions which are directly related to the experimental infrared spectra. In order to obtain the Raman intensities, one needs the derivatives of the electric susceptibility versus atomic displacements. (Abstract shortened by UMI.)

Raman lidar characterization of PBL structure during COPS

NASA Astrophysics Data System (ADS)

Summa, D.; Di Girolamo, P.; Stelitano, D.; Di Iorio, T.

2012-04-01

The planetary boundary layer includes the portion of the atmosphere which is directly influenced by the presence of the Earth's surface. Aerosol particles trapped within the PBL can be used as tracers to study boundary-layer vertical structure and time variability. Aerosols can be dispersed out of the PBL during strong convection or temporary breaks of the capping temperature inversion. As a result of this, elastic backscatter signals collected by lidar systems can be used to determine the height and the internal structure of the PBL. Our analysis considers a method based on the first order derivative of the range-corrected elastic signal (RCS), which is a modified version of the method defined by Seibert et al. (2000) and Sicard et al. (2006). The analysis is focused on selected case studies collected by the Raman lidar system BASIL during the Convective and Orographically-induced Precipitation Study (COPS), held in Southern Germany and Eastern France in the period 01 June - 31 August 2007. Measurements were performed by the Raman lidar system BASIL, which was operational in Achern (Black Forest, Lat: 48.64 ° N, Long: 8.06 ° E, Elev.: 140 m). During COPS, BASIL collected more than 500 hours of measurements, distributed over 58 measurement days and 34 intensive observation periods (IOPs), covering both night-time and daytime and the transitions between the two. Therefore BASIL data during COPS represent a unique source of information for the study of the boundary layer structure and evolution. Potential temperature profiles obtained from the radiosonde data were used to get an additional estimate of the boundary layer height. Estimates of the PBL height and structure for specific case studies obtained from the lidar data and their comparison with estimates obtained from the radiosonde data will be illustrated and discussed at the Conference.

Electrostatics, structure prediction, and the energy landscapes for protein folding and binding.

PubMed

Tsai, Min-Yeh; Zheng, Weihua; Balamurugan, D; Schafer, Nicholas P; Kim, Bobby L; Cheung, Margaret S; Wolynes, Peter G

2016-01-01

While being long in range and therefore weakly specific, electrostatic interactions are able to modulate the stability and folding landscapes of some proteins. The relevance of electrostatic forces for steering the docking of proteins to each other is widely acknowledged, however, the role of electrostatics in establishing specifically funneled landscapes and their relevance for protein structure prediction are still not clear. By introducing Debye-Hückel potentials that mimic long-range electrostatic forces into the Associative memory, Water mediated, Structure, and Energy Model (AWSEM), a transferable protein model capable of predicting tertiary structures, we assess the effects of electrostatics on the landscapes of thirteen monomeric proteins and four dimers. For the monomers, we find that adding electrostatic interactions does not improve structure prediction. Simulations of ribosomal protein S6 show, however, that folding stability depends monotonically on electrostatic strength. The trend in predicted melting temperatures of the S6 variants agrees with experimental observations. Electrostatic effects can play a range of roles in binding. The binding of the protein complex KIX-pKID is largely assisted by electrostatic interactions, which provide direct charge-charge stabilization of the native state and contribute to the funneling of the binding landscape. In contrast, for several other proteins, including the DNA-binding protein FIS, electrostatics causes frustration in the DNA-binding region, which favors its binding with DNA but not with its protein partner. This study highlights the importance of long-range electrostatics in functional responses to problems where proteins interact with their charged partners, such as DNA, RNA, as well as membranes. © 2015 The Protein Society.

New approach for determination of the influence of long-range order and selected ring oscillations on IR spectra in zeolites

NASA Astrophysics Data System (ADS)

Mikuła, Andrzej; Król, Magdalena; Mozgawa, Włodzimierz; Koleżyński, Andrzej

2018-04-01

Vibrational spectroscopy can be considered as one of the most important methods used for structural characterization of various porous aluminosilicate materials, including zeolites. On the other hand, vibrational spectra of zeolites are still difficult to interpret, particularly in the pseudolattice region, where bands related to ring oscillations can be observed. Using combination of theoretical and computational approach, a detailed analysis of these regions of spectra is possible; such analysis should be, however, carried out employing models with different level of complexity and simultaneously the same theory level. In this work, an attempt was made to identify ring oscillations in vibrational spectra of selected zeolite structures. A series of ab initio calculations focused on S4R, S6R, and as a novelty, 5-1 isolated clusters, as well as periodic siliceous frameworks built from those building units (ferrierite (FER), mordenite (MOR) and heulandite (HEU) type) have been carried out. Due to the hierarchical structure of zeolite frameworks it can be expected that the total envelope of the zeolite spectra should be with good accuracy a sum of the spectra of structural elements that build each zeolite framework. Based on the results of HF calculations, normal vibrations have been visualized and detailed analysis of pseudolattice range of resulting theoretical spectra have been carried out. Obtained results have been applied for interpretation of experimental spectra of selected zeolites.

Controlled Bulk Properties of Composite Polymeric Solutions for Extensive Structural Order of Honeycomb Polysulfone Membranes

PubMed Central

Gugliuzza, Annarosa; Perrotta, Maria Luisa; Drioli, Enrico

2016-01-01

This work provides additional insights into the identification of operating conditions necessary to overcome a current limitation to the scale-up of the breath figure method, which is regarded as an outstanding manufacturing approach for structurally ordered porous films. The major restriction concerns, indeed, uncontrolled touching droplets at the boundary. Herein, the bulk of polymeric solutions are properly managed to generate honeycomb membranes with a long-range structurally ordered texture. Water uptake and dynamics are explored as chemical environments are changed with the intent to modify the hydrophilic/hydrophobic balance and local water floatation. In this context, a model surfactant such as the polyoxyethylene sorbitan monolaurate is used in combination with alcohols at different chain length extents and a traditional polymer such as the polyethersufone. Changes in the interfacial tension and kinematic viscosity taking place in the bulk of composite solutions are explored and examined in relation to competitive droplet nucleation and growth rate. As a result, extensive structurally ordered honeycomb textures are obtained with the rising content of the surfactant while a broad range of well-sized pores is targeted as a function of the hydrophilic-hydrophobic balance and viscosity of the composite polymeric mixture. The experimental findings confirm the consistency of the approach and are expected to give propulsion to the commercially production of breath figures films shortly. PMID:27196938

Controlled Bulk Properties of Composite Polymeric Solutions for Extensive Structural Order of Honeycomb Polysulfone Membranes.

PubMed

Gugliuzza, Annarosa; Perrotta, Maria Luisa; Drioli, Enrico

2016-05-16

This work provides additional insights into the identification of operating conditions necessary to overcome a current limitation to the scale-up of the breath figure method, which is regarded as an outstanding manufacturing approach for structurally ordered porous films. The major restriction concerns, indeed, uncontrolled touching droplets at the boundary. Herein, the bulk of polymeric solutions are properly managed to generate honeycomb membranes with a long-range structurally ordered texture. Water uptake and dynamics are explored as chemical environments are changed with the intent to modify the hydrophilic/hydrophobic balance and local water floatation. In this context, a model surfactant such as the polyoxyethylene sorbitan monolaurate is used in combination with alcohols at different chain length extents and a traditional polymer such as the polyethersufone. Changes in the interfacial tension and kinematic viscosity taking place in the bulk of composite solutions are explored and examined in relation to competitive droplet nucleation and growth rate. As a result, extensive structurally ordered honeycomb textures are obtained with the rising content of the surfactant while a broad range of well-sized pores is targeted as a function of the hydrophilic-hydrophobic balance and viscosity of the composite polymeric mixture. The experimental findings confirm the consistency of the approach and are expected to give propulsion to the commercially production of breath figures films shortly.

Accurate Prediction of Protein Contact Maps by Coupling Residual Two-Dimensional Bidirectional Long Short-Term Memory with Convolutional Neural Networks.

PubMed

Hanson, Jack; Paliwal, Kuldip; Litfin, Thomas; Yang, Yuedong; Zhou, Yaoqi

2018-06-19

Accurate prediction of a protein contact map depends greatly on capturing as much contextual information as possible from surrounding residues for a target residue pair. Recently, ultra-deep residual convolutional networks were found to be state-of-the-art in the latest Critical Assessment of Structure Prediction techniques (CASP12, (Schaarschmidt et al., 2018)) for protein contact map prediction by attempting to provide a protein-wide context at each residue pair. Recurrent neural networks have seen great success in recent protein residue classification problems due to their ability to propagate information through long protein sequences, especially Long Short-Term Memory (LSTM) cells. Here we propose a novel protein contact map prediction method by stacking residual convolutional networks with two-dimensional residual bidirectional recurrent LSTM networks, and using both one-dimensional sequence-based and two-dimensional evolutionary coupling-based information. We show that the proposed method achieves a robust performance over validation and independent test sets with the Area Under the receiver operating characteristic Curve (AUC)>0.95 in all tests. When compared to several state-of-the-art methods for independent testing of 228 proteins, the method yields an AUC value of 0.958, whereas the next-best method obtains an AUC of 0.909. More importantly, the improvement is over contacts at all sequence-position separations. Specifically, a 8.95%, 5.65% and 2.84% increase in precision were observed for the top L∕10 predictions over the next best for short, medium and long-range contacts, respectively. This confirms the usefulness of ResNets to congregate the short-range relations and 2D-BRLSTM to propagate the long-range dependencies throughout the entire protein contact map 'image'. SPOT-Contact server url: http://sparks-lab.org/jack/server/SPOT-Contact/. Supplementary data is available at Bioinformatics online.

Tuning the effective fine structure constant in graphene: opposing effects of dielectric screening on short- and long-range potential scattering.

PubMed

Jang, C; Adam, S; Chen, J-H; Williams, E D; Das Sarma, S; Fuhrer, M S

2008-10-03

We reduce the dimensionless interaction strength alpha in graphene by adding a water overlayer in ultrahigh vacuum, thereby increasing dielectric screening. The mobility limited by long-range impurity scattering is increased over 30%, due to the background dielectric constant enhancement leading to a reduced interaction of electrons with charged impurities. However, the carrier-density-independent conductivity due to short-range impurities is decreased by almost 40%, due to reduced screening of the impurity potential by conduction electrons. The minimum conductivity is nearly unchanged, due to canceling contributions from the electron-hole puddle density and long-range impurity mobility. Experimental data are compared with theoretical predictions with excellent agreement.

Universal DC Hall conductivity of Jain's state ν = N/2N +/- 1

NASA Astrophysics Data System (ADS)

Nguyen, Dung; Son, Dam

We present the Fermi-liquid theory of the fractional quantum Hall effect to describe Jain's states with filling fraction ν =N/2 N +/- 1 , that are near half filling. We derive the DC Hall conductivity σH (t) in closed form within the validity of our model. The results show that, without long range interaction, DC Hall conductivity has the universal form which doesn't depend on the detail of short range Landau's parameters Fn. When long range interaction is included, DC Hall conductivity depends on both long range interaction and Landau's parameters. We also analyze the relation between DC Hall conductivity and static structure factor. This work was supported by the Chicago MRSEC, which is funded by NSF through Grant DMR-1420709.

Development of Coarse Grained Models for Long Chain Alkanes

NASA Astrophysics Data System (ADS)

Gyawali, Gaurav; Sternfield, Samuel; Hwang, In Chul; Rick, Steven; Kumar, Revati; Rick Group Team; Kumar Group Team

Modeling aggregation in aqueous solution is a challenge for molecular simulations as it involves long time scales, a range of length scales, and the correct balance of hydrophobic and hydrophilic interactions. We have developed a coarse-grained model fast enough for the rapid testing of molecular structures for their aggregation properties. This model, using the Stillinger-Weber potential, achieves efficiency through a reduction in the number of interaction sites and the use of short-ranged interactions. The model can be two to three orders of magnitude more efficient than conventional all atom simulations, yet through a careful parameterization process and the use of many-body interactions can be remarkably accurate. We have developed models for long chain alkanes in water that reproduce the thermodynamics and structure of water-alkane and liquid alkane systems.

Surface Roughness Measurements Utilizing Long-Range Surface-Plasma Waves

DTIC Science & Technology

1984-11-01

8217 The theory dealt only with the depen- modes, one symmetric and one antisymmetric, dence of the real wave vector on the real part of that propagate...quantity, while the wave vector is complex. It is shown that for both the supported and unsup- From Eqs. (1) and (2) one obtains the real implic- ported...Opt. Soc. sabbatical leave from the University of Toledo. Am.). Optical feild enhancemeft by long-range surface- I" ouT In O’ in OUT way@, plasma waves

Resistivity and Seismic Surface Wave Tomography Results for the Nevşehir Kale Region: Cappadocia, Turkey

NASA Astrophysics Data System (ADS)

Coşkun, Nart; Çakır, Özcan; Erduran, Murat; Arif Kutlu, Yusuf

2014-05-01

The Nevşehir Kale region located in the middle of Cappadocia with approximately cone shape is investigated for existence of an underground city using the geophysical methods of electrical resistivity and seismic surface wave tomography together. Underground cities are generally known to exist in Cappadocia. The current study has obtained important clues that there may be another one under the Nevşehir Kale region. Two-dimensional resistivity and seismic profiles approximately 4-km long surrounding the Nevşehir Kale are measured to determine the distribution of electrical resistivities and seismic velocities under the profiles. Several high resistivity anomalies with a depth range 8-20 m are discovered to associate with a systematic void structure beneath the region. Because of the high resolution resistivity measurement system currently employed we were able to isolate the void structure from the embedding structure. Low seismic velocity zones associated with the high resistivity depths are also discovered. Using three-dimensional visualization techniques we show the extension of the void structure under the measured profiles.

Composition-dependent structural and transport properties of amorphous transparent conducting oxides

NASA Astrophysics Data System (ADS)

Khanal, Rabi; Buchholz, D. Bruce; Chang, Robert P. H.; Medvedeva, Julia E.

2015-05-01

Structural properties of amorphous In-based oxides, In -X -O with X =Zn , Ga, Sn, or Ge, are investigated using ab initio molecular dynamics liquid-quench simulations. The results reveal that indium retains its average coordination of 5.0 upon 20% X fractional substitution for In, whereas X cations satisfy their natural coordination with oxygen atoms. This finding suggests that the carrier generation is primarily governed by In atoms, in accord with the observed carrier concentration in amorphous In-O and In -X -O . At the same time, the presence of X affects the number of six-coordinated In atoms as well as the oxygen sharing between the InO6 polyhedra. Based on the obtained interconnectivity and spatial distribution of the InO6 and XO x polyhedra in amorphous In -X -O , composition-dependent structural models of the amorphous oxides are derived. The results help explain our Hall mobility measurements in In -X -O thin films grown by pulsed-laser deposition and highlight the importance of long-range structural correlations in the formation of amorphous oxides and their transport properties.

Structural, microstructural and vibrational analyses of the monoclinic tungstate BiLuWO6

NASA Astrophysics Data System (ADS)

Ait Ahsaine, H.; Taoufyq, A.; Patout, L.; Ezahri, M.; Benlhachemi, A.; Bakiz, B.; Villain, S.; Guinneton, F.; Gavarri, J.-R.

2014-10-01

The bismuth lutetium tungstate phase BiLuWO6 has been prepared using a solid state route with stoichiometric mixtures of oxide precursors. The obtained polycrystalline phase has been characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), and Raman spectroscopy. In the first step, the crystal structure has been refined using Rietveld method: the crystal cell was resolved using monoclinic system (parameters a, b, c, β) with space group A2/m. SEM images showed the presence of large crystallites with a constant local nominal composition (BiLuW). TEM analyses showed that the actual local structure could be better represented by a superlattice (a, 2b, c, β) associated with space groups P2 or P2/m. The Raman spectroscopy showed the presence of vibrational bands similar to those observed in the compounds BiREWO6 with RE=Y, Gd, Nd. However, these vibrational bands were characterized by large full width at half maximum, probably resulting from the long range Bi/Lu disorder and local WO6 octahedron distortions in the structure.

Probing ionospheric structures using the LOFAR radio telescope

NASA Astrophysics Data System (ADS)

Mevius, M.; van der Tol, S.; Pandey, V. N.; Vedantham, H. K.; Brentjens, M. A.; de Bruyn, A. G.; Abdalla, F. B.; Asad, K. M. B.; Bregman, J. D.; Brouw, W. N.; Bus, S.; Chapman, E.; Ciardi, B.; Fernandez, E. R.; Ghosh, A.; Harker, G.; Iliev, I. T.; Jelić, V.; Kazemi, S.; Koopmans, L. V. E.; Noordam, J. E.; Offringa, A. R.; Patil, A. H.; van Weeren, R. J.; Wijnholds, S.; Yatawatta, S.; Zaroubi, S.

2016-07-01

LOFAR is the LOw-Frequency Radio interferometer ARray located at midlatitude (52°53'N). Here we present results on ionospheric structures derived from 29 LOFAR nighttime observations during the winters of 2012/2013 and 2013/2014. We show that LOFAR is able to determine differential ionospheric total electron content values with an accuracy better than 0.001 total electron content unit = 1016m-2 over distances ranging between 1 and 100 km. For all observations the power law behavior of the phase structure function is confirmed over a long range of baseline lengths, between 1 and 80 km, with a slope that is, in general, larger than the 5/3 expected for pure Kolmogorov turbulence. The measured average slope is 1.89 with a one standard deviation spread of 0.1. The diffractive scale, i.e., the length scale where the phase variance is 1rad2, is shown to be an easily obtained single number that represents the ionospheric quality of a radio interferometric observation. A small diffractive scale is equivalent to high phase variability over the field of view as well as a short time coherence of the signal, which limits calibration and imaging quality. For the studied observations the diffractive scales at 150 MHz vary between 3.5 and 30 km. A diffractive scale above 5 km, pertinent to about 90% of the observations, is considered sufficient for the high dynamic range imaging needed for the LOFAR epoch of reionization project. For most nights the ionospheric irregularities were anisotropic, with the structures being aligned with the Earth magnetic field in about 60% of the observations.

Impairment and Abuse of Elderly by Staff in Long-Term Care in Michigan: Evidence from Structural Equation Modeling

ERIC Educational Resources Information Center

Conner, Tom; Prokhorov, Artem; Page, Connie; Fang, Yu; Xiao, Yimin; Post, Lori A.

2011-01-01

Elder abuse in long-term care has become a very important public health concern. Recent estimates of elder abuse prevalence are in the range of 2% to 10% (Lachs & Pillemer, 2004), and current changes in population structure indicate a potential for an upward trend in prevalence (Malley-Morrison, Nolido, & Chawla, 2006; Post et al., 2006).…

Can Retinal Ganglion Cell Dipoles Seed Iso-Orientation Domains in the Visual Cortex?

PubMed Central

Schottdorf, Manuel; Eglen, Stephen J.; Wolf, Fred; Keil, Wolfgang

2014-01-01

It has been argued that the emergence of roughly periodic orientation preference maps (OPMs) in the primary visual cortex (V1) of carnivores and primates can be explained by a so-called statistical connectivity model. This model assumes that input to V1 neurons is dominated by feed-forward projections originating from a small set of retinal ganglion cells (RGCs). The typical spacing between adjacent cortical orientation columns preferring the same orientation then arises via Moiré-Interference between hexagonal ON/OFF RGC mosaics. While this Moiré-Interference critically depends on long-range hexagonal order within the RGC mosaics, a recent statistical analysis of RGC receptive field positions found no evidence for such long-range positional order. Hexagonal order may be only one of several ways to obtain spatially repetitive OPMs in the statistical connectivity model. Here, we investigate a more general requirement on the spatial structure of RGC mosaics that can seed the emergence of spatially repetitive cortical OPMs, namely that angular correlations between so-called RGC dipoles exhibit a spatial structure similar to that of OPM autocorrelation functions. Both in cat beta cell mosaics as well as primate parasol receptive field mosaics we find that RGC dipole angles are spatially uncorrelated. To help assess the level of these correlations, we introduce a novel point process that generates mosaics with realistic nearest neighbor statistics and a tunable degree of spatial correlations of dipole angles. Using this process, we show that given the size of available data sets, the presence of even weak angular correlations in the data is very unlikely. We conclude that the layout of ON/OFF ganglion cell mosaics lacks the spatial structure necessary to seed iso-orientation domains in the primary visual cortex. PMID:24475081

Can retinal ganglion cell dipoles seed iso-orientation domains in the visual cortex?

PubMed

Schottdorf, Manuel; Eglen, Stephen J; Wolf, Fred; Keil, Wolfgang

2014-01-01

It has been argued that the emergence of roughly periodic orientation preference maps (OPMs) in the primary visual cortex (V1) of carnivores and primates can be explained by a so-called statistical connectivity model. This model assumes that input to V1 neurons is dominated by feed-forward projections originating from a small set of retinal ganglion cells (RGCs). The typical spacing between adjacent cortical orientation columns preferring the same orientation then arises via Moiré-Interference between hexagonal ON/OFF RGC mosaics. While this Moiré-Interference critically depends on long-range hexagonal order within the RGC mosaics, a recent statistical analysis of RGC receptive field positions found no evidence for such long-range positional order. Hexagonal order may be only one of several ways to obtain spatially repetitive OPMs in the statistical connectivity model. Here, we investigate a more general requirement on the spatial structure of RGC mosaics that can seed the emergence of spatially repetitive cortical OPMs, namely that angular correlations between so-called RGC dipoles exhibit a spatial structure similar to that of OPM autocorrelation functions. Both in cat beta cell mosaics as well as primate parasol receptive field mosaics we find that RGC dipole angles are spatially uncorrelated. To help assess the level of these correlations, we introduce a novel point process that generates mosaics with realistic nearest neighbor statistics and a tunable degree of spatial correlations of dipole angles. Using this process, we show that given the size of available data sets, the presence of even weak angular correlations in the data is very unlikely. We conclude that the layout of ON/OFF ganglion cell mosaics lacks the spatial structure necessary to seed iso-orientation domains in the primary visual cortex.

Local and average structures of BaTiO 3-Bi(Zn 1/2Ti 1/2)O 3

DOE Office of Scientific and Technical Information (OSTI.GOV)

Usher, Tedi-Marie; Iamsasri, Thanakorn; Forrester, Jennifer S.

The complex crystallographic structures of (1-x)BaTiO 3-xBi(Zn 1/2Ti 1/2)O 3 (BT-xBZT) are examined using high resolution synchrotron X-ray diffraction, neutron diffraction, and neutron pair distribution function (PDF) analyses. The short-range structures are characterized from the PDFs, and a combined analysis of the X-ray and neutron diffraction patterns is used to determine the long-range structures. Our results demonstrate that the structure appears different when averaged over different length scales. In all compositions, the local structures determined from the PDFs show local tetragonal distortions (i.e., c/a > 1). But, a box-car fitting analysis of the PDFs reveals variations at different length scales.more » For 0.80BT-0.20BZT and 0.90BT-0.10BZT, the tetragonal distortions decrease at longer atom-atom distances (e.g., 30 vs. 5 ). When the longest distances are evaluated (r > 40 ), the lattice parameters approach cubic. Neutron and X-ray diffraction yield further information about the long-range structure. Compositions 0.80BT-0.20BZT and 0.90BT-0.10BZT appear cubic by Bragg diffraction (no peak splitting), consistent with the PDFs at long distances. However, these patterns cannot be adequately fit using a cubic lattice model; modeling their structures with the P4mm space group allows for a better fit to the patterns because the space group allows for c-axis atomic displacements that occur at the local scale. Furthermore, for the compositions 0.92BT-0.08BZT and 0.94BT-0.06BZT, strong tetragonal distortions are observed at the local scale and a less-distorted tetragonal structure is observed at longer length scales. In Rietveld refinements, the latter is modeled using a tetragonal phase. Since the peak overlap in these two-phase compositions limits the ability to model the local-scale structures as tetragonal, it is approximated in the refinements as a cubic phase. These results demonstrate that alloying BT with BZT results in increased disorder and disrupts the long-range ferroelectric symmetry present in BT, while the large tetragonal distortion present in BZT persists at the local scale.« less

Local and average structures of BaTiO 3-Bi(Zn 1/2Ti 1/2)O 3

DOE PAGES

Usher, Tedi-Marie; Iamsasri, Thanakorn; Forrester, Jennifer S.; ...

2016-11-11

The complex crystallographic structures of (1-x)BaTiO 3-xBi(Zn 1/2Ti 1/2)O 3 (BT-xBZT) are examined using high resolution synchrotron X-ray diffraction, neutron diffraction, and neutron pair distribution function (PDF) analyses. The short-range structures are characterized from the PDFs, and a combined analysis of the X-ray and neutron diffraction patterns is used to determine the long-range structures. Our results demonstrate that the structure appears different when averaged over different length scales. In all compositions, the local structures determined from the PDFs show local tetragonal distortions (i.e., c/a > 1). But, a box-car fitting analysis of the PDFs reveals variations at different length scales.more » For 0.80BT-0.20BZT and 0.90BT-0.10BZT, the tetragonal distortions decrease at longer atom-atom distances (e.g., 30 vs. 5 ). When the longest distances are evaluated (r > 40 ), the lattice parameters approach cubic. Neutron and X-ray diffraction yield further information about the long-range structure. Compositions 0.80BT-0.20BZT and 0.90BT-0.10BZT appear cubic by Bragg diffraction (no peak splitting), consistent with the PDFs at long distances. However, these patterns cannot be adequately fit using a cubic lattice model; modeling their structures with the P4mm space group allows for a better fit to the patterns because the space group allows for c-axis atomic displacements that occur at the local scale. Furthermore, for the compositions 0.92BT-0.08BZT and 0.94BT-0.06BZT, strong tetragonal distortions are observed at the local scale and a less-distorted tetragonal structure is observed at longer length scales. In Rietveld refinements, the latter is modeled using a tetragonal phase. Since the peak overlap in these two-phase compositions limits the ability to model the local-scale structures as tetragonal, it is approximated in the refinements as a cubic phase. These results demonstrate that alloying BT with BZT results in increased disorder and disrupts the long-range ferroelectric symmetry present in BT, while the large tetragonal distortion present in BZT persists at the local scale.« less

Synthesis and characterization of electrical conducting porous carbon structures based on resorcinol-formaldehyde

NASA Astrophysics Data System (ADS)

Najeh, I.; Ben Mansour, N.; Mbarki, M.; Houas, A.; Nogier, J. Ph.; El Mir, L.

2009-10-01

Electrical conducting carbon (ECC) porous structures were explored by changing the pyrolysis temperature of organic xerogel compounds prepared by sol-gel method from resorcinol-formaldehyde (RF) mixtures in acetone using picric acid as catalyst. The effect of this preparation parameter on the structural and electrical properties of the obtained ECCs was studied. The analysis of the obtained results revealed that the polymeric insulating xerogel phase was transformed progressively with pyrolysis temperature into carbon conducting phase; this means the formation of long continuous conducting path for charge carriers to move inside the structure with thermal treatment and the samples exhibited tangible percolation behaviour where the percolation threshold can be determined by pyrolysis temperature. The temperature-dependent conductivity of the obtained ECC structures shows a semi-conducting behaviour and the I( V) characteristics present a negative differential resistance. The results obtained from STM micrographs revealed that the obtained ECC structures consist of porous electrical conducting carbon materials.

A novel molybdenum disulfide nanosheet self-assembled flower-like monolithic sorbent for solid-phase extraction with high efficiency and long service life.

PubMed

Ran, Fanpeng; Liu, Hongmei; Wang, Xiaoqi; Guo, Yong

2017-07-21

A novel material consisting of molybdenum disulfide (MoS 2 ) nanosheet that self-assemble into flower-like microspheres which aggregate to form a monolithic matrix with a micro or nano-scaled mesopore structure was successfully synthesized and used as an efficient sorbent for solid-phase extraction (SPE) due to its large specific adsorption area and good stability. The extraction properties of the as-prepared sorbent were evaluated by high-performance liquid chromatography with variable wavelength detection (HPLC-VWD) by analyzing four flavonoids (apigenin, quercetin, luteolin, and kaempferol). Under optimal conditions, the LODs and LOQs were found to be in the ranges of 0.1-0.25 and 0.4-0.5μgL -1 , respectively, and wide linear ranges were obtained with correlation coefficients (R) ranging from 0.9991 to 0.9996. Compared with commercial C18 and Alumina-N sorbents, the as-prepared sorbent showed high extraction efficiency at different concentrations of flavonoids. After 100 uses, the extraction ability of the self-assembled MoS 2 nanosheet monolithic sorbent had no evident decline, denoting a long service life. Finally, the SPE-HPLC-VWD method using the as-prepared sorbent was applied to flavonoid analysis in beverage samples with satisfactory results. Copyright © 2017 Elsevier B.V. All rights reserved.

Effect of simple solutes on the long range dipolar correlations in liquid water

DOE Office of Scientific and Technical Information (OSTI.GOV)

Baul, Upayan, E-mail: upayanb@imsc.res.in; Anishetty, Ramesh, E-mail: ramesha@imsc.res.in; Vemparala, Satyavani, E-mail: vani@imsc.res.in

2016-03-14

Intermolecular correlations in liquid water at ambient conditions have generally been characterized through short range density fluctuations described through the atomic pair distribution functions. Recent numerical and experimental results have suggested that such a description of order or structure in liquid water is incomplete and there exist considerably longer ranged orientational correlations in water that can be studied through dipolar correlations. In this study, using large scale classical, atomistic molecular dynamics simulations using TIP4P-Ew and TIP3P models of water, we show that salts such as sodium chloride (NaCl), potassium chloride (KCl), caesium chloride (CsCl), and magnesium chloride (MgCl{sub 2}) havemore » a long range effect on the dipolar correlations, which cannot be explained by the notion of structure making and breaking by dissolved ions. Observed effects are explained through orientational stratification of water molecules around ions and their long range coupling to the global hydrogen bond network by virtue of the sum rule for water. The observations for single hydrophilic solutes are contrasted with the same for a single methane (CH{sub 4}) molecule. We observe that even a single small hydrophobe can result in enhancement of long range orientational correlations in liquid water, contrary to the case of dissolved ions, which have been observed to have a reducing effect. The observations from this study are discussed in the context of hydrophobic effect.« less

Holographic thermalization with initial long range correlation

DOE PAGES

Lin, Shu

2016-01-19

Here, we studied the evolution of the Wightman correlator in a thermalizing state modeled by AdS 3-Vaidya background. A prescription was given for calculating the Wightman correlator in coordinate space without using any approximation. For equal-time correlator , we obtained an enhancement factor v 2 due to long range correlation present in the initial state. This was missed by previous studies based on geodesic approximation. Moreover, we found that the long range correlation in initial state does not lead to significant modification to thermalization time as compared to known results with generic initial state. We also studied the spatially integratedmore » Wightman correlator and showed evidence on the distinction between long distance and small momentum physics for an out-of-equilibrium state. We also calculated the radiation spectrum of particles weakly coupled to O and found that lower frequency mode approaches thermal spectrum faster than high frequency mode.« less

Kinetics of pattern formation in symmetric diblock copolymer melts

NASA Astrophysics Data System (ADS)

Ren, Yongzhi; Müller, Marcus

2018-05-01

In equilibrium, copolymers self-assemble into spatially modulated phases with long-range order. When the system is quenched far below the order-disorder transition temperature, however, such an idealized, defect-free structure is difficult to obtain in experiments and simulations, instead a fingerprint-like structure forms. The relaxation toward long-range order is very protracted because it involves numerous thermally activated processes, and the rugged free-energy landscape has been likened to that of glass-forming systems. Using large-scale particle-based simulations of high-aspect-ratio, quasi-two-dimensional systems with periodic boundary condition, we study the kinetics of structure formation in symmetric, lamella-forming diblock copolymers after a quench from the disordered state. We characterize the ordering process by the correlation length of the lamellar structure and its Euler characteristic and observe that the growth of the correlation length and the rate of change of the Euler characteristic significantly slow down in the range of incompatibilities, 15 ≤ χN ≤ 20, studied. The increase of the time scale of ordering is, however, gradual. The density fields of snapshots of the particle-based simulations are used as starting values for self-consistent field theory (SCFT) calculations. The latter converge to the local, metastable minimum of the free-energy basin. This combination of particle-based simulations and SCFT calculations allows us to relate an instantaneous configuration of the particle-based model to a corresponding metastable free-energy minimum of SCFT—the inherent morphology—and we typically observe that a change of a free-energy basin is associated with a change of the Euler characteristic of the particle-based morphology, i.e., changes of free-energy basins are correlated to changes of the domain topology. Subsequently, we employ the string method in conjunction with SCFT to study the minimum free-energy paths (MFEPs) of changes of the domain topology. Since the time scales of relaxing toward the inherent morphology within a free-energy basin and jumps between free-energy basins are not well separated, the MFEP may overestimate the barriers encountered in the course of ordering.

Foreword

Treesearch

E. Durant McArthur

2004-01-01

Restoring Western Ranges and Wildlands has had a fairly long gestation period. The final product of three volumes had its beginnings in 1983. At that time research administrators of the Intermountain Forest and Range Experiment Station (now part of the Rocky Mountain Research Station) had obtained funding from the Four Corners Regional Commission (FCRC) to produce a...

Quantum transport with long-range steps on Watts-Strogatz networks

NASA Astrophysics Data System (ADS)

Wang, Yan; Xu, Xin-Jian

2016-07-01

We study transport dynamics of quantum systems with long-range steps on the Watts-Strogatz network (WSN) which is generated by rewiring links of the regular ring. First, we probe physical systems modeled by the discrete nonlinear schrödinger (DNLS) equation. Using the localized initial condition, we compute the time-averaged occupation probability of the initial site, which is related to the nonlinearity, the long-range steps and rewiring links. Self-trapping transitions occur at large (small) nonlinear parameters for coupling ɛ=-1 (1), as long-range interactions are intensified. The structure disorder induced by random rewiring, however, has dual effects for ɛ=-1 and inhibits the self-trapping behavior for ɛ=1. Second, we investigate continuous-time quantum walks (CTQW) on the regular ring ruled by the discrete linear schrödinger (DLS) equation. It is found that only the presence of the long-range steps does not affect the efficiency of the coherent exciton transport, while only the allowance of random rewiring enhances the partial localization. If both factors are considered simultaneously, localization is greatly strengthened, and the transport becomes worse.

Factors affecting the accuracy of genomic selection for growth and wood quality traits in an advanced-breeding population of black spruce (Picea mariana).

PubMed

Lenz, Patrick R N; Beaulieu, Jean; Mansfield, Shawn D; Clément, Sébastien; Desponts, Mireille; Bousquet, Jean

2017-04-28

Genomic selection (GS) uses information from genomic signatures consisting of thousands of genetic markers to predict complex traits. As such, GS represents a promising approach to accelerate tree breeding, which is especially relevant for the genetic improvement of boreal conifers characterized by long breeding cycles. In the present study, we tested GS in an advanced-breeding population of the boreal black spruce (Picea mariana [Mill.] BSP) for growth and wood quality traits, and concurrently examined factors affecting GS model accuracy. The study relied on 734 25-year-old trees belonging to 34 full-sib families derived from 27 parents and that were established on two contrasting sites. Genomic profiles were obtained from 4993 Single Nucleotide Polymorphisms (SNPs) representative of as many gene loci distributed among the 12 linkage groups common to spruce. GS models were obtained for four growth and wood traits. Validation using independent sets of trees showed that GS model accuracy was high, related to trait heritability and equivalent to that of conventional pedigree-based models. In forward selection, gains per unit of time were three times higher with the GS approach than with conventional selection. In addition, models were also accurate across sites, indicating little genotype-by-environment interaction in the area investigated. Using information from half-sibs instead of full-sibs led to a significant reduction in model accuracy, indicating that the inclusion of relatedness in the model contributed to its higher accuracies. About 500 to 1000 markers were sufficient to obtain GS model accuracy almost equivalent to that obtained with all markers, whether they were well spread across the genome or from a single linkage group, further confirming the implication of relatedness and potential long-range linkage disequilibrium (LD) in the high accuracy estimates obtained. Only slightly higher model accuracy was obtained when using marker subsets that were identified to carry large effects, indicating a minor role for short-range LD in this population. This study supports the integration of GS models in advanced-generation tree breeding programs, given that high genomic prediction accuracy was obtained with a relatively small number of markers due to high relatedness and family structure in the population. In boreal spruce breeding programs and similar ones with long breeding cycles, much larger gain per unit of time can be obtained from genomic selection at an early age than by the conventional approach. GS thus appears highly profitable, especially in the context of forward selection in species which are amenable to mass vegetative propagation of selected stock, such as spruces.

Importance of non-flow in mixed-harmonic multi-particle correlations in small collision systems

NASA Astrophysics Data System (ADS)

Huo, Peng; Gajdošová, Katarína; Jia, Jiangyong; Zhou, You

2018-02-01

Recently CMS Collaboration measured mixed-harmonic four-particle azimuthal correlations, known as symmetric cumulants SC (n , m), in pp and p+Pb collisions, and interpreted the non-zero SC (n , m) as evidence for long-range collectivity in these small collision systems. Using the PYTHIA and HIJING models which do not have genuine long-range collectivity, we show that the CMS results, obtained with standard cumulant method, could be dominated by non-flow effects associated with jet and dijets, especially in pp collisions. We show that the non-flow effects are largely suppressed using the recently proposed subevent cumulant methods by requiring azimuthal correlation between two or more pseudorapidity ranges. We argue that the reanalysis of SC (n , m) using the subevent method in experiments is necessary before they can used to provide further evidences for a long-range multi-particle collectivity and constraints on theoretical models in small collision systems.

Entropy and long-range memory in random symbolic additive Markov chains

NASA Astrophysics Data System (ADS)

Melnik, S. S.; Usatenko, O. V.

2016-06-01

The goal of this paper is to develop an estimate for the entropy of random symbolic sequences with elements belonging to a finite alphabet. As a plausible model, we use the high-order additive stationary ergodic Markov chain with long-range memory. Supposing that the correlations between random elements of the chain are weak, we express the conditional entropy of the sequence by means of the symbolic pair correlation function. We also examine an algorithm for estimating the conditional entropy of finite symbolic sequences. We show that the entropy contains two contributions, i.e., the correlation and the fluctuation. The obtained analytical results are used for numerical evaluation of the entropy of written English texts and DNA nucleotide sequences. The developed theory opens the way for constructing a more consistent and sophisticated approach to describe the systems with strong short-range and weak long-range memory.

Entropy and long-range memory in random symbolic additive Markov chains.

PubMed

Melnik, S S; Usatenko, O V

2016-06-01

The goal of this paper is to develop an estimate for the entropy of random symbolic sequences with elements belonging to a finite alphabet. As a plausible model, we use the high-order additive stationary ergodic Markov chain with long-range memory. Supposing that the correlations between random elements of the chain are weak, we express the conditional entropy of the sequence by means of the symbolic pair correlation function. We also examine an algorithm for estimating the conditional entropy of finite symbolic sequences. We show that the entropy contains two contributions, i.e., the correlation and the fluctuation. The obtained analytical results are used for numerical evaluation of the entropy of written English texts and DNA nucleotide sequences. The developed theory opens the way for constructing a more consistent and sophisticated approach to describe the systems with strong short-range and weak long-range memory.

Survey of long-term durability of fiberglass reinforced plastic structures

NASA Technical Reports Server (NTRS)

Lieblein, S.

1981-01-01

Included are fluid containment vessels, marine structures, and aircraft components with up to 19 years of service. Correlations were obtained for the variation of static fatigue strength, cyclic fatigue strength, and residual burst strength for pressure vessels. In addition, data are presented for the effects of moisture on strength retention. Data variations were analyzed, and relationships and implications for testing are discussed. Change in strength properties for complete structures was examined for indications of the effects of environmental conditions such as moisture and outdoor exposure (ultraviolet radiation, weathering) on long term durability.

Towards solution and refinement of organic crystal structures by fitting to the atomic pair distribution function

DOE Office of Scientific and Technical Information (OSTI.GOV)

Prill, Dragica; Juhas, Pavol; Billinge, Simon J. L.

2016-01-01

In this study, a method towards the solution and refinement of organic crystal structures by fitting to the atomic pair distribution function (PDF) is developed. Approximate lattice parameters and molecular geometry must be given as input. The molecule is generally treated as a rigid body. The positions and orientations of the molecules inside the unit cell are optimized starting from random values. The PDF is obtained from carefully measured X-ray powder diffraction data. The method resembles `real-space' methods for structure solution from powder data, but works with PDF data instead of the diffraction pattern itself. As such it may bemore » used in situations where the organic compounds are not long-range-ordered, are poorly crystalline, or nanocrystalline. The procedure was applied to solve and refine the crystal structures of quinacridone (β phase), naphthalene and allopurinol. In the case of allopurinol it was even possible to successfully solve and refine the structure in P1 with four independent molecules. As an example of a flexible molecule, the crystal structure of paracetamol was refined using restraints for bond lengths, bond angles and selected torsion angles. In all cases, the resulting structures are in excellent agreement with structures from single-crystal data.« less

Pair distribution function (PDF) analysis of mesoporous α-Fe2O3 and Cr2O3.

PubMed

Hill, Adrian H; Allieta, Mattia

2013-06-14

We have measured atomic pair distribution functions of novel mesoporous metal oxides, α-Fe2O3 and Cr2O3. These have an ordered pore mosaic as well as crystalline structure within the pore walls, making them an interesting class of materials to characterise. Comparison of "bulk" and mesoporous data sets has allowed an estimate of long range structural coherence to be derived; ≈125 Å and ≈290 Å for α-Fe2O3 and Cr2O3 respectively. Further "box-car" analysis has shown that above ≈40 Å both mesoporous samples deviate greatly from their bulk counterparts. This is attributed to the pores of the mesoporous structure creating voids in the pair-correlations, disrupting long range order.

Influence of inherited structures on the growth of basement-cored ranges, basin inversion and foreland basin development in the Central Andes, from apatite fission-track and apatite Helium thermochronology.

NASA Astrophysics Data System (ADS)

Zapata, S.; Sobel, E. R.; Del Papa, C.; Jelinek, A. R.; Muruaga, C.

2017-12-01

The Central Andes in NW of Argentina is part of a long-lived subduction zone, active since the Paleozoic. This region experienced several tectonic cycles; each of which created an unique set of structures and may have reactivated preexisting structures. These inherited structures may exert a first-order control over the different foreland deformational styles observed along the strike in the Central Andes. Our study area is located between 26°S and 28°S on the transition between the broken foreland (Santa Barbara system), which expresses a combination of thin-skin and thick-skin styles, and the Sierras Pampeanas, which is deform in a thick-skin style. The Cumbres Calchaquies range and the associated Choromoro Basin are located in the northern part of the study area, and are the southern expression of the Santa Barbara system. Published thermochronology data suggest that the rocks from the basement experienced Late Cretaceous and Late Miocene exhumation; the associated sedimentary rocks within the Choromoro basin experienced Paleogene and Late Miocene deformational phases. In contrast, the Sierra Aconquija range, located immediately south on the transition to the Sierras Pampeanas (thick skin) foreland basin, exhibit larger amounts of Miocene exhumation and lack of Cretaceous exhumation; the associated sedimentary rocks from the Tucuman basin have not been deformed since the Cretaceous. Our goal is to understand the evolution of the structural blocks and the structures responsible for the along strike changes in foreland basin deformational styles and their relation with inherited structures from previous tectonic cycles. We are obtaining new apatite U-Th/He and fission track data to reconstruct the thermal history of the basement, accompanied by U-Pb geochronology and stratigraphy to constrain the evolution of the associated sedimentary basins. Preliminary results combined with published data suggest that inherited structures within the study area have evolved through different tectonic cycles, controlling the thicknes and the geometry of the sediments within the Mesozoic rift basin, the Miocene amount of exhumation in the basement-cored ranges and the deformation style of the associated foreland basins.

A Centerless Circular Array Method: Extracting Maximal Information on Phase Velocities of Rayleigh Waves From Microtremor Records From a Simple Seismic Array

NASA Astrophysics Data System (ADS)

Cho, I.; Tada, T.; Shinozaki, Y.

2005-12-01

We have developed a Centerless Circular Array (CCA) method of microtremor exploration, an algorithm that enables to estimate phase velocities of Rayleigh waves by analyzing vertical-component records of microtremors that are obtained with an array of three or five seismic sensors placed around a circumference. Our CCA method shows a remarkably high performance in long-wavelength ranges because, unlike the frequency-wavenumber spectral method, our method does not resolve individual plane-wave components in the process of identifying phase velocities. Theoretical considerations predict that the resolving power of our CCA method in long-wavelength ranges depends upon the SN ratio, or the ratio of power of the propagating components to that of the non-propagating components (incoherent noise) contained in the records from the seismic array. The applicability of our CCA method to small-sized arrays on the order of several meters in radius has already been confirmed in our earlier work (Cho et al., 2004). We have deployed circular seismic arrays of different sizes at test sites in Japan where the underground structure is well documented through geophysical exploration, and have applied our CCA method to microtremor records to estimate phase velocities of Rayleigh waves. The estimates were then checked against "model" phase velocities that are derived from theoretical calculations. For arrays of 5, 25, 300 and 600 meters in radii, the estimated and model phase velocities demonstrated fine agreement within a broad wavelength range extending from a little larger than 3r (r: the array radius) up to at least 40r, 14r, 42r and 9r, respectively. This demonstrates the applicability of our CCA method to arrays on the order of several to several hundreds of meters in radii, and also illustrates, in a typical way, the markedly high performance of our CCA method in long-wavelength ranges. We have also invented a mathematical model that enables to evaluate the SN ratio in a given microtremor field, and have applied it to real data. Theory predicts that our CCA method underestimates the phase velocities when noise is present. Using the evaluated SN ratio and the phase velocity dispersion curve model, we have calculated the apparent values of phase velocities which theory expects should be obtained by our CCA method in long-wavelength ranges, and have confirmed that the outcome agreed very well with the phase velocities estimated from real data. This demonstrates that the mathematical assumptions, on which our CCA method relies, remains valid over a wide range of wavelengths which we are examining, and also implies that, even in the absence of a priori knowledge of the phase velocity dispersion curve, the SN ratio evaluated with our mathematical model could be used to identify the resolution limit of our CCA method in long-wavelength ranges. We have thus been able to demonstrate, on the basis of theoretical considerations and real data analysis, both the capabilities and limitations of our CCA method.

Structure-to-property relationships in addition cured polymers. II - Resin Tg and composite initial mechanical properties of norbornenyl cured polyimide resins

NASA Technical Reports Server (NTRS)

Alston, William B.

1986-01-01

PRM (polymerization of monomeric reactants) methodology was used to prepare thirty different polyimide oligomeric resins. Monomeric composition as well as chain length between sites of crosslinks were varied to examine their effects on glass transition temperature (Tg) of the cured/postcured resins. An almost linear correlation of Tg versus molecular distance between the crosslinks was observed. An attempt was made to correlate Tg with initial mechanical properties (flexural strength and interlaminar shear strength) of unidirectional graphite fiber composites prepared with these resins. However, the scatter in mechanical strength data prevented obtaining as clear a correlation as was observed for the structural modification/crosslink distance versus Tg. Instead, only a range of composite mechanical properties was obtained at the test temperatures studied (room temperature, 288 and 316 C). Perhaps more importantly, what did become apparent during the attempted correlation study was: (1) that PMR methodology could be used to prepare composites from resins that contain a wide variety of monomer modifications, and (2) that these composites almost invariably provided satisfactory initial mechanical properties as long as the resins selected were melt processable.

Structure-to-property Relationships in Addition Cured Polymers 2: Resin Tg Composite Initial Mechanical Properties of Norbornenyl Cured Polyimide Resins

NASA Technical Reports Server (NTRS)

Alston, W. B.

1986-01-01

PRM (polymerization of monomeric reactants) methodology was used to prepare thirty different polyimide oligomeric resins. Monomeric composition as well as chain length between sites of crosslinks were varied to examine their effects on glass transition temperature (Tg) of the cured/postcured resins. An almost linear correlation of Tg versus molecular distance between the crosslinks was observed. An attempt was made to correlate Tg with initial mechanical properties (flexural strength and interlaminar shear strength) of unidirectional graphite fiber composites prepared with these resins. However, the scatter in mechanical strength data prevented obtaining as clear a correlation as was observed for the structural modification/crosslink distance versus Tg. Instead, only a range of composite mechanical properties was obtained at the test temperatures studied (room temperature, 288 and 316 C). Perhaps more importantly, what did become apparent during the attempted correlation study was: (1) that PMR methodology could be used to prepare composites from resins that contain a wide variety of monomer modifications, and (2) that these composites almost invariably provided satisfactory initial mechanical properties as long as the resins selected were melt processable.

Structural correlation of the chalcogenide Ge40Se60 glass

NASA Astrophysics Data System (ADS)

Moharram, A. H.

2017-01-01

Binary Ge40Se60 glass was prepared using the melt-quench technique. The total structure factors, S( K), are obtained using the X-ray diffraction in the wave vector interval 0.28 ≤ K ≤ 6.5 Å-1. The appearance of the first sharp diffraction peak (FSDP) in the structure factor indicates the presence of the intermediate range order. Radial distribution functions, RDF( r), have been obtained using either the conventional (Fourier) transformation or the Monte Carlo simulation of the experimental X-ray data. The short range order parameters deduced from the Monte Carlo total correlation, T( r), functions are better than those obtained from the conventional (Fourier) T( r) data. Gaussian analyses of the total correlation function show that Ge2(Se1/2)6 molecular units are the basic structural units for the investigated Ge40Se60 glass.

Short-Time Glassy Dynamics in Viscous Protein Solutions with Competing Interactions

DOE PAGES

Godfrin, P. Douglas; Hudson, Steven; Hong, Kunlun; ...

2015-11-24

Although there have been numerous investigations of the glass transition for colloidal dispersions with only a short-ranged attraction, less is understood for systems interacting with a long-ranged repulsion in addition to this attraction, which is ubiquitous in aqueous protein solutions at low ionic strength. Highly puri ed concentrated lysozyme solutions are used as a model system and investigated over a large range of protein concentrations at very low ionic strength. Newtonian liquid behavior is observed at all concentrations, even up to 480 mg/mL, where the zero shear viscosity increases by more than three orders of magnitude with increasing concentration. Remarkably,more » despite this macroscopic liquid-like behavior, the measurements of the dynamics in the short-time limit shows features typical of glassy colloidal systems. Investigation of the inter-protein structure indicates that the reduced short-time mobility of the protein is caused by localized regions of high density within a heterogeneous density distribution. This structural heterogeneity occurs on intermediate range length scale, driven by the competing potential features, and is distinct from commonly studied colloidal gel systems in which a heterogeneous density distribution tends to extend to the whole system. The presence of long-ranged repulsion also allows for more mobility over large length and long time scales resulting in the macroscopic relaxation of the structure. The experimental results provide evidence for the need to explicitly include intermediate range order in theories for the macroscopic properties of protein solutions interacting via competing potential features.« less

Dark matter, long-range forces, and large-scale structure

NASA Technical Reports Server (NTRS)

Gradwohl, Ben-Ami; Frieman, Joshua A.

1992-01-01

If the dark matter in galaxies and clusters is nonbaryonic, it can interact with additional long-range fields that are invisible to experimental tests of the equivalence principle. We discuss the astrophysical and cosmological implications of a long-range force coupled only to the dark matter and find rather tight constraints on its strength. If the force is repulsive (attractive), the masses of galaxy groups and clusters (and the mean density of the universe inferred from them) have been systematically underestimated (overestimated). We explore the consequent effects on the two-point correlation function, large-scale velocity flows, and microwave background anisotropies, for models with initial scale-invariant adiabatic perturbations and cold dark matter.

A modulation wave approach to the order hidden in disorder

PubMed Central

Withers, Ray

2015-01-01

The usefulness of a modulation wave approach to understanding and interpreting the highly structured continuous diffuse intensity distributions characteristic of the reciprocal spaces of the very large family of inherently flexible materials which exhibit ordered ‘disorder’ is pointed out. It is shown that both longer range order and truly short-range order are simultaneously encoded in highly structured diffuse intensity distributions. The long-range ordered crystal chemical rules giving rise to such diffuse distributions are highlighted, along with the existence and usefulness of systematic extinction conditions in these types of structured diffuse distributions. PMID:25610629

The Design of an Ultra High Capacity Long Range Transport Aircraft

NASA Technical Reports Server (NTRS)

Weisshaar, Terrence A.; Bucci, Gregory; Hare, Angela; Szolwinski, Matthew

1993-01-01

This paper examines the design of a 650 passenger aircraft with 8000 nautical mile range to reduce seat mile cost and to reduce airport and airway congestion. This design effort involves the usual issues that require trades between technologies, but must also include consideration of: airport terminal facilities; passenger loading and unloading; and, defeating the 'square-cube' law to design large structures. This paper will review the long range ultra high capacity or megatransport design problem and the variety of solutions developed by senior student design teams at Purdue University.

Brillouin corrosion expansion sensors for steel reinforced concrete structures using a fiber optic coil winding method.

PubMed

Zhao, Xuefeng; Gong, Peng; Qiao, Guofu; Lu, Jie; Lv, Xingjun; Ou, Jinping

2011-01-01

In this paper, a novel kind of method to monitor corrosion expansion of steel rebars in steel reinforced concrete structures named fiber optic coil winding method is proposed, discussed and tested. It is based on the fiber optical Brillouin sensing technique. Firstly, a strain calibration experiment is designed and conducted to obtain the strain coefficient of single mode fiber optics. Results have shown that there is a good linear relationship between Brillouin frequency and applied strain. Then, three kinds of novel fiber optical Brillouin corrosion expansion sensors with different fiber optic coil winding packaging schemes are designed. Sensors were embedded into concrete specimens to monitor expansion strain caused by steel rebar corrosion, and their performance was studied in a designed electrochemical corrosion acceleration experiment. Experimental results have shown that expansion strain along the fiber optic coil winding area can be detected and measured by the three kinds of sensors with different measurement range during development the corrosion. With the assumption of uniform corrosion, diameters of corrosion steel rebars were obtained using calculated average strains. A maximum expansion strain of 6,738 με was monitored. Furthermore, the uniform corrosion analysis model was established and the evaluation formula to evaluate mass loss rate of steel rebar under a given corrosion rust expansion rate was derived. The research has shown that three kinds of Brillouin sensors can be used to monitor the steel rebar corrosion expansion of reinforced concrete structures with good sensitivity, accuracy and monitoring range, and can be applied to monitor different levels of corrosion. By means of this kind of monitoring technique, quantitative corrosion expansion monitoring can be carried out, with the virtues of long durability, real-time monitoring and quasi-distribution monitoring.

Brillouin Corrosion Expansion Sensors for Steel Reinforced Concrete Structures Using a Fiber Optic Coil Winding Method

PubMed Central

Zhao, Xuefeng; Gong, Peng; Qiao, Guofu; Lu, Jie; Lv, Xingjun; Ou, Jinping

2011-01-01

In this paper, a novel kind of method to monitor corrosion expansion of steel rebars in steel reinforced concrete structures named fiber optic coil winding method is proposed, discussed and tested. It is based on the fiber optical Brillouin sensing technique. Firstly, a strain calibration experiment is designed and conducted to obtain the strain coefficient of single mode fiber optics. Results have shown that there is a good linear relationship between Brillouin frequency and applied strain. Then, three kinds of novel fiber optical Brillouin corrosion expansion sensors with different fiber optic coil winding packaging schemes are designed. Sensors were embedded into concrete specimens to monitor expansion strain caused by steel rebar corrosion, and their performance was studied in a designed electrochemical corrosion acceleration experiment. Experimental results have shown that expansion strain along the fiber optic coil winding area can be detected and measured by the three kinds of sensors with different measurement range during development the corrosion. With the assumption of uniform corrosion, diameters of corrosion steel rebars were obtained using calculated average strains. A maximum expansion strain of 6,738 με was monitored. Furthermore, the uniform corrosion analysis model was established and the evaluation formula to evaluate mass loss rate of steel rebar under a given corrosion rust expansion rate was derived. The research has shown that three kinds of Brillouin sensors can be used to monitor the steel rebar corrosion expansion of reinforced concrete structures with good sensitivity, accuracy and monitoring range, and can be applied to monitor different levels of corrosion. By means of this kind of monitoring technique, quantitative corrosion expansion monitoring can be carried out, with the virtues of long durability, real-time monitoring and quasi-distribution monitoring. PMID:22346672

A Study to Analyze the Permeation of High Density Gases and Propellant Vapors Through Single Layer Teflon or Teflon Structure Materials and Laminations. Volume 1

NASA Technical Reports Server (NTRS)

Johnson, R. L.; Young, Donald L. (Technical Monitor)

1967-01-01

This report contains the results of a fifteen month analytical and experimental study of the leakage rate of the pressurant gases (N2, He) and the propellant vapors (N2O4,N2H4) through bladder structures consisting of two layers of Teflon separated by a metallic foil diffusion barrier containing microscopic or larger holes. Results were obtained for the steady state leakage rate through circular holes and long rectangular openings in the barrier for arbitrary thicknesses of the two Teflon layers. The effect of hole shape and relative hole position on the leakage rate were studied. The transient problem was analyzed and it was shown that steady state calculations are adequate for estimating the leakage rate. A computer program entitled "Diffusion Analyzer Program" was developed to calculate the leakage rate, both transient and steady state. Finally, the analytical results were compared to experimentally determined values of the leakage rate through a model laminated bladder structure. The results of the analysis are in good agreement with experiment. The experimental effort (Part II of the Bladder Permeation Program) measured the solubility, diffusion coefficient and permeability of helium, nitrogen and nitrogen tetroxide vapor through Teflon TFE and FEP membranes. Data were obtained in the temperature range of 25 to 100 C at pressures ranging from near vacuum to about 20 atmospheres. Results of the experimental effort were compared with the limited data previously reported. As a verification to the applicability of results to actual bladder systems, counter diffusion tests were performed with a laminated sample containing aluminum foil with a selected group of holes.

The Global Optimization of Pt13 Cluster Using the First-Principle Molecular Dynamics with the Quenching Technique

NASA Astrophysics Data System (ADS)

Chen, Xiangping; Duan, Haiming; Cao, Biaobing; Long, Mengqiu

2018-03-01

The high-temperature first-principle molecular dynamics method used to obtain the low energy configurations of clusters [L. L. Wang and D. D. Johnson, PRB 75, 235405 (2007)] is extended to a considerably large temperature range by combination with the quenching technique. Our results show that there are strong correlations between the possibilities for obtaining the ground-state structure and the temperatures. Larger possibilities can be obtained at relatively low temperatures (as corresponds to the pre-melting temperature range). Details of the structural correlation with the temperature are investigated by taking the Pt13 cluster as an example, which suggests a quite efficient method to obtain the lowest-energy geometries of metal clusters.

Toward Hamiltonian Adaptive QM/MM: Accurate Solvent Structures Using Many-Body Potentials.

PubMed

Boereboom, Jelle M; Potestio, Raffaello; Donadio, Davide; Bulo, Rosa E

2016-08-09

Adaptive quantum mechanical (QM)/molecular mechanical (MM) methods enable efficient molecular simulations of chemistry in solution. Reactive subregions are modeled with an accurate QM potential energy expression while the rest of the system is described in a more approximate manner (MM). As solvent molecules diffuse in and out of the reactive region, they are gradually included into (and excluded from) the QM expression. It would be desirable to model such a system with a single adaptive Hamiltonian, but thus far this has resulted in distorted structures at the boundary between the two regions. Solving this long outstanding problem will allow microcanonical adaptive QM/MM simulations that can be used to obtain vibrational spectra and dynamical properties. The difficulty lies in the complex QM potential energy expression, with a many-body expansion that contains higher order terms. Here, we outline a Hamiltonian adaptive multiscale scheme within the framework of many-body potentials. The adaptive expressions are entirely general, and complementary to all standard (nonadaptive) QM/MM embedding schemes available. We demonstrate the merit of our approach on a molecular system defined by two different MM potentials (MM/MM'). For the long-range interactions a numerical scheme is used (particle mesh Ewald), which yields energy expressions that are many-body in nature. Our Hamiltonian approach is the first to provide both energy conservation and the correct solvent structure everywhere in this system.

Protein fiber linear dichroism for structure determination and kinetics in a low-volume, low-wavelength couette flow cell.

PubMed

Dafforn, Timothy R; Rajendra, Jacindra; Halsall, David J; Serpell, Louise C; Rodger, Alison

2004-01-01

High-resolution structure determination of soluble globular proteins relies heavily on x-ray crystallography techniques. Such an approach is often ineffective for investigations into the structure of fibrous proteins as these proteins generally do not crystallize. Thus investigations into fibrous protein structure have relied on less direct methods such as x-ray fiber diffraction and circular dichroism. Ultraviolet linear dichroism has the potential to provide additional information on the structure of such biomolecular systems. However, existing systems are not optimized for the requirements of fibrous proteins. We have designed and built a low-volume (200 microL), low-wavelength (down to 180 nm), low-pathlength (100 microm), high-alignment flow-alignment system (couette) to perform ultraviolet linear dichroism studies on the fibers formed by a range of biomolecules. The apparatus has been tested using a number of proteins for which longer wavelength linear dichroism spectra had already been measured. The new couette cell has also been used to obtain data on two medically important protein fibers, the all-beta-sheet amyloid fibers of the Alzheimer's derived protein Abeta and the long-chain assemblies of alpha1-antitrypsin polymers.

Biomimetic superhydrophobic surface of high adhesion fabricated with micronano binary structure on aluminum alloy.

PubMed

Liu, Yan; Liu, Jindan; Li, Shuyi; Liu, Jiaan; Han, Zhiwu; Ren, Luquan

2013-09-25

Triggered by the microstructure characteristics of the surfaces of typical plant leaves such as the petals of red roses, a biomimetic superhydrophobic surface with high adhesion is successfully fabricated on aluminum alloy. The essential procedure is that samples were processed by a laser, then immersed and etched in nitric acid and copper nitrate, and finally modified by DTS (CH3(CH2)11Si(OCH3)3). The obtained surfaces exhibit a binary structure consisting of microscale crater-like pits and nanoscale reticula. The superhydrophobicity can be simultaneously affected by the micronano binary structure and chemical composition of the surface. The contact angle of the superhydrophobic surface reaches up to 158.8 ± 2°. Especially, the surface with micronano binary structure is revealed to be an excellent adhesive property with petal-effect. Moreover, the superhydrophobic surfaces show excellent stability in aqueous solution with a large pH range and after being exposed long-term in air. In this way, the multifunctional biomimetic structural surface of the aluminum alloy is fabricated. Furthermore, the preparation technology in this article provides a new route for other metal materials.

Long-range correlations improve understanding of the influence of network structure on contact dynamics.

PubMed

Peyrard, N; Dieckmann, U; Franc, A

2008-05-01

Models of infectious diseases are characterized by a phase transition between extinction and persistence. A challenge in contemporary epidemiology is to understand how the geometry of a host's interaction network influences disease dynamics close to the critical point of such a transition. Here we address this challenge with the help of moment closures. Traditional moment closures, however, do not provide satisfactory predictions close to such critical points. We therefore introduce a new method for incorporating longer-range correlations into existing closures. Our method is technically simple, remains computationally tractable and significantly improves the approximation's performance. Our extended closures thus provide an innovative tool for quantifying the influence of interaction networks on spatially or socially structured disease dynamics. In particular, we examine the effects of a network's clustering coefficient, as well as of new geometrical measures, such as a network's square clustering coefficients. We compare the relative performance of different closures from the literature, with or without our long-range extension. In this way, we demonstrate that the normalized version of the Bethe approximation-extended to incorporate long-range correlations according to our method-is an especially good candidate for studying influences of network structure. Our numerical results highlight the importance of the clustering coefficient and the square clustering coefficient for predicting disease dynamics at low and intermediate values of transmission rate, and demonstrate the significance of path redundancy for disease persistence.

Dynamic Nuclear Polarization-Enhanced Biomolecular NMR Spectroscopy at High Magnetic Field with Fast Magic-Angle Spinning.

PubMed

Jaudzems, Kristaps; Bertarello, Andrea; Chaudhari, Sachin R; Pica, Andrea; Cala-De Paepe, Diane; Barbet-Massin, Emeline; Pell, Andrew J; Akopjana, Inara; Kotelovica, Svetlana; Gajan, David; Ouari, Olivier; Tars, Kaspars; Pintacuda, Guido; Lesage, Anne

2018-06-18

Dynamic nuclear polarization (DNP) is a powerful way to overcome the sensitivity limitation of magic-angle-spinning (MAS) NMR experiments. However, the resolution of the DNP NMR spectra of proteins is compromised by severe line broadening associated with the necessity to perform experiments at cryogenic temperatures and in the presence of paramagnetic radicals. High-quality DNP-enhanced NMR spectra of the Acinetobacter phage 205 (AP205) nucleocapsid can be obtained by combining high magnetic field (800 MHz) and fast MAS (40 kHz). These conditions yield enhanced resolution and long coherence lifetimes allowing the acquisition of resolved 2D correlation spectra and of previously unfeasible scalar-based experiments. This enables the assignment of aromatic resonances of the AP205 coat protein and its packaged RNA, as well as the detection of long-range contacts, which are not observed at room temperature, opening new possibilities for structure determination. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Analysis and Design of a Long Range PTFE Substrate UHF RFID Tag for Cargo Container Identification

NASA Astrophysics Data System (ADS)

Petrariu, Adrian-Ioan; Popa, Valentin

2016-01-01

In this paper, a high-performances microstrip antenna for UHF (ultra high frequency) RFID (radio frequency identification) tag is designed, prototyped and tested. The antenna consists of two main components: a 1.52 mm RT/duroid 5880 laminate substrate on which the antenna is designed and a 10 mm polytetrafluoroethylene (PTFE) dielectric material placed as a separator between the antenna and the reference ground plane for the microstrip antenna. With this structure, the RFID tag can reach a maximum reading distance of 19 m, although the antenna has a compact size of 80 mm × 50 mm. The long reading distance is obtained by attaching to the antenna an RFID chip that can provide a reading sensitivity of -20.5 dBm. The high bandwidth from 677 MHz to 947 MHz measured at -10 dB, makes the tag being usable worldwide especially for cargo container identification, the main purpose of this research.

Synthesis and characterisation of coating polyurethane cationomers containing fluorine built-in hard urethane segments

PubMed Central

Król, Bożena; Pikus, Stanisław; Chmielarz, Paweł; Skrzypiec, Krzysztof

2010-01-01

Polyurethane cationomers were synthesised in the reaction of 4,4’-methylenebis(phenyl isocyanate) with polyoxyethylene glycol (M = 2,000) or poly(tetrafluoroethyleneoxide-co-difluoromethylene oxide) α,ω-diisocyanate and N-methyl diethanolamine. Amine segments were built-in to the urethane-isocyanate prepolymer in the reaction with 1-bromobutane or formic acid, and then they were converted to alkylammonium cations. The obtained isocyanate prepolymers were then extended in the aqueous medium that yielded stable aqueous dispersions which were applied on the surfaces of test poly(tetrafluoroethylene) plates. After evaporation of water, the dispersions formed thin polymer coatings. 1H, 13C NMR and IR spectral methods were employed to confirm chemical structures of synthesised cationomers. Based on 1H NMR and IR spectra, the factors κ and α were calculated, which represented the polarity level of the obtained cationomers. The DSC, wide angle X-ray scattering and atom force microscopy methods were employed for the microstructural assessment of the obtained materials. Changes were discussed in the surface free energy and its components, as calculated independently according to the method suggested by van Oss–Good, in relation to chemical and physical structures of cationomers as well as morphology of coating surfaces obtained from those cationomers. Fluorine incorporated into cationomers (about 30%) contributed to lower surface free energy values, down to about 15 mJ/m2. That was caused by gradual weakening of long-range interactions within which the highest share is taken by dispersion interactions. PMID:20927181

Magnetism in La₂O₃(Fe₁₋ xMn x)₂Se₂ tuned by Fe/Mn ratio

DOE PAGES

Lei, Hechang; Bozin, Emil S.; Llobet, A.; ...

2012-09-17

We report the evolution of structural and magnetic properties in La₂O₃(Fe₁₋ xMn x)₂Se₂. Heat capacity and bulk magnetization indicate an increased ferromagnetic component of the long-range magnetic order and possible increased degree of frustration. Atomic disorder on Fe(Mn) sites suppresses the temperature of the long-range order whereas intermediate alloys show a rich magnetic phase diagram.

Solvent-induced synthesis of nitrogen-doped hollow carbon spheres with tunable surface morphology for supercapacitors

NASA Astrophysics Data System (ADS)

Liu, Feng; Yuan, Ren-Lu; Zhang, Ning; Ke, Chang-Ce; Ma, Shao-Xia; Zhang, Ru-Liang; Liu, Lei

2018-04-01

Nitrogen doped hollow carbon spheres (NHCSs) with tunable surface morphology have been prepared through one-pot carbonization method by using melamine-formaldehyde spheres as template and resorcinol-based resin as carbon precursor in ethanol-water solution. Well-dispersed NHCSs with particle size of 800 nm were obtained and the surface of NHCSs turn from smooth to tough, wrinkled, and finally concave by increasing the ethanol concentration. The fabricated NHCSs possessed high nitrogen content (3.99-4.83%) and hierarchical micro-dual mesoporous structure with surface area range of 265-405 m2 g-1 and total pore volume of 0.18-0.29 cm3 g-1, which contributed to high specific capacitance, excellent rate capability and long cycle life.

Use of microwaves for the detection of corrosion under insulation: The effect of bends

NASA Astrophysics Data System (ADS)

Jones, R. E.; Simonetti, F.; Lowe, M. J. S.; Bradley, I. P.

2012-05-01

The detection of corrosion under insulation is an ongoing challenge in the oil and gas industry. An early warning of areas of pipe at risk of corrosion can be obtained by screening along the length of the pipeline to inspect the insulation layer for the presence of water, as water is a necessary precursor to corrosion. Long-range detection of water volumes can be achieved with microwave signals, using the structure of the clad and insulated pipeline as a coaxial waveguide, with water volumes presenting an impedance contrast and producing reflections of the incident microwave signal. An investigation into what effect bends in the pipeline will have on this inspection technique is presented here.

Magnetic anisotropy and spin-flop transition of NiWO4 single crystals

NASA Astrophysics Data System (ADS)

Liu, C. B.; He, Z. Z.; Liu, Y. J.; Chen, R.; Shi, M. M.; Zhu, H. P.; Dong, C.; Wang, J. F.

2017-12-01

NiWO4 exhibits a spin chain structure built by magnetic Ni2+ ions, which may be considered as a one dimensional S = 1 system. In this work, large-sized single crystals of NiWO4 were successfully synthesized by a flux method and the crystal quality was confirmed by X-ray diffraction. Magnetic properties of obtained single crystals were studied by means of magnetic susceptibility and high field magnetization along crystallographic axes. The results demonstrate that NiWO4 is highly magnetic anisotropic and possesses a three-dimensional long range ordering below 60 K, where a spin flop transition can be observed at 17.5 T in applied magnetic fields along the magnetic easy axis (c-axis).

Immobilization of bacterial proteases on water-solved polymer by means of electron beam

NASA Astrophysics Data System (ADS)

Gonchar, A. M.; Auslender, V. L.

1996-12-01

Possibility of electron beam usage for proteases' immobilization on 1,4-polyalkylene oxide (1,4-PAO) was studied to obtain biologically active complex for multi-purpose usage. It is shown that immobilization of Bacillus Subtilis protease takes place due to free-radical linking of enzyme and carrier with formation of mycellium-like structures. Immobilization improves heat resistance of enzyme up to 60°C without substrate and up to 80°C in presence of substrate, widens range of pH activity in comparison with non-immobilized forms. Immobilized proteases do not contain peroxides or long-live radicals. Our results permitted to create technologies for production of medical and veterinary preparations, active components for wool washing agents and leather fabrication technology.

High-throughput crystal-optimization strategies in the South Paris Yeast Structural Genomics Project: one size fits all?

PubMed

Leulliot, Nicolas; Trésaugues, Lionel; Bremang, Michael; Sorel, Isabelle; Ulryck, Nathalie; Graille, Marc; Aboulfath, Ilham; Poupon, Anne; Liger, Dominique; Quevillon-Cheruel, Sophie; Janin, Joël; van Tilbeurgh, Herman

2005-06-01

Crystallization has long been regarded as one of the major bottlenecks in high-throughput structural determination by X-ray crystallography. Structural genomics projects have addressed this issue by using robots to set up automated crystal screens using nanodrop technology. This has moved the bottleneck from obtaining the first crystal hit to obtaining diffraction-quality crystals, as crystal optimization is a notoriously slow process that is difficult to automatize. This article describes the high-throughput optimization strategies used in the Yeast Structural Genomics project, with selected successful examples.

Evolution of individual versus social learning on social networks

PubMed Central

Tamura, Kohei; Kobayashi, Yutaka; Ihara, Yasuo

2015-01-01

A number of studies have investigated the roles played by individual and social learning in cultural phenomena and the relative advantages of the two learning strategies in variable environments. Because social learning involves the acquisition of behaviours from others, its utility depends on the availability of ‘cultural models’ exhibiting adaptive behaviours. This indicates that social networks play an essential role in the evolution of learning. However, possible effects of social structure on the evolution of learning have not been fully explored. Here, we develop a mathematical model to explore the evolutionary dynamics of learning strategies on social networks. We first derive the condition under which social learners (SLs) are selectively favoured over individual learners in a broad range of social network. We then obtain an analytical approximation of the long-term average frequency of SLs in homogeneous networks, from which we specify the condition, in terms of three relatedness measures, for social structure to facilitate the long-term evolution of social learning. Finally, we evaluate our approximation by Monte Carlo simulations in complete graphs, regular random graphs and scale-free networks. We formally show that whether social structure favours the evolution of social learning is determined by the relative magnitudes of two effects of social structure: localization in competition, by which competition between learning strategies is evaded, and localization in cultural transmission, which slows down the spread of adaptive traits. In addition, our estimates of the relatedness measures suggest that social structure disfavours the evolution of social learning when selection is weak. PMID:25631568

Evolution of individual versus social learning on social networks.

PubMed

Tamura, Kohei; Kobayashi, Yutaka; Ihara, Yasuo

2015-03-06

A number of studies have investigated the roles played by individual and social learning in cultural phenomena and the relative advantages of the two learning strategies in variable environments. Because social learning involves the acquisition of behaviours from others, its utility depends on the availability of 'cultural models' exhibiting adaptive behaviours. This indicates that social networks play an essential role in the evolution of learning. However, possible effects of social structure on the evolution of learning have not been fully explored. Here, we develop a mathematical model to explore the evolutionary dynamics of learning strategies on social networks. We first derive the condition under which social learners (SLs) are selectively favoured over individual learners in a broad range of social network. We then obtain an analytical approximation of the long-term average frequency of SLs in homogeneous networks, from which we specify the condition, in terms of three relatedness measures, for social structure to facilitate the long-term evolution of social learning. Finally, we evaluate our approximation by Monte Carlo simulations in complete graphs, regular random graphs and scale-free networks. We formally show that whether social structure favours the evolution of social learning is determined by the relative magnitudes of two effects of social structure: localization in competition, by which competition between learning strategies is evaded, and localization in cultural transmission, which slows down the spread of adaptive traits. In addition, our estimates of the relatedness measures suggest that social structure disfavours the evolution of social learning when selection is weak. © 2015 The Author(s) Published by the Royal Society. All rights reserved.

Real-time observation of fluctuations in a driven-dissipative quantum many-body system undergoing a phase transition

NASA Astrophysics Data System (ADS)

Donner, Tobias

2015-03-01

A Bose-Einstein condensate whose motional degrees of freedom are coupled to a high-finesse optical cavity via a transverse pump beam constitutes a dissipative quantum many-body system with long range interactions. These interactions can induce a structural phase transition from a flat to a density-modulated state. The transverse pump field simultaneously represents a probe of the atomic density via cavity- enhanced Bragg scattering. By spectrally analyzing the light field leaking out of the cavity, we measure non-destructively the dynamic structure factor of the fluctuating atomic density while the system undergoes the phase transition. An observed asymmetry in the dynamic structure factor is attributed to the coupling to dissipative baths. Critical exponents for both sides of the phase transition can be extracted from the data. We further discuss our progress in adding strong short-range interactions to this system, in order to explore Bose-Hubbard physics with cavity-mediated long-range interactions and self-organization in lower dimensions.

Development of a long-gauge vibration sensor

NASA Astrophysics Data System (ADS)

Kung, Peter; Comanici, Maria I.; Li, Qian; Zhang, Yiwei

2015-03-01

We have recently found that a long length of fiber of up to 1 km terminated with an in-fiber cavity structure can detect vibrations over a frequency range from 5 Hz to 2 kHz. We want to determine whether the sensor (including packaging) can be optimized to detect vibrations at even higher frequencies. The structure can be used as a distributed vibration sensor mounted on large motors and other rotating machines to capture the entire frequency spectrum of the associated vibration signals, and therefore, replace the many accelerometers, which add to maintenance cost. The sensor may also help detect in-slot vibrations which cause intermittent contact leading to sparking under high voltages inside air-cooled generators. However, that requires the sensor to detect frequencies associated with vibration sparking, ranging from 6 kHz to 15 kHz. Acoustic vibration monitoring may need sensing at even higher frequencies (30 kHz to 150 kHz) associated with partial discharge (PD) in generators and transformers. Detecting lower frequencies in the range 2 Hz to 200 Hz makes the sensor suitable for seismic studies and falls well into the vibrations associated with rotating machines. Another application of interest is corrosion detection in large re-enforced concrete structures by inserting the sensor along a long hole drilled around structures showing signs of corrosion. The frequency response for the proposed longgauge vibration sensor depends on packaging.

Effects of Long-Period Ground Motion on Distant Basins: The 1906 San Francisco Earthquake and Comparison with Japanese Cases

NASA Astrophysics Data System (ADS)

Koketsu, K.; Ikegami, Y.; Kimura, T.; Miyake, H.

2006-12-01

Large earthquakes at shallow depths can excite long-period ground motions affecting large-scale structures in distant sedimentary basins. For example, the 1985 Michoacan, Mexico, earthquake caused 20,000 fatalities in Mexico City at an epicentral distance of 400 km, and the 2003 Tokachi-oki, Japan, earthquake damaged oil tanks in the Yufutsu basin 250 km away (Koketsu et al., 2005). Similar long-range effects were also observed during the 2004 off Kii-peninsula earthquake (Miyake and Koketsu, 2005). In order to examine whether the 1906 San Francisco earthquake and the Los Angeles (LA) basin are in such a case or not, we simulate long- period ground motions in almost whole California caused by the earthquake using the finite element method (FEM) with a voxel mesh (Koketsu et al., 2004). The LA basin is located at a distance of about 600 km from the source region of the 1906 San Francisco earthquake. The 3-D heterogeneous velocity structure model for the ground motion simulation is constructed based on the SCEC Unified Velocity Model for southern California and USGS Bay Area Velocity Model for northern California. The source model of the earthquake is constructed according to Wald et al. (1993). Since we use a mesh with intervals of 500m, the voxel FEM can compute seismic waves with frequencies lower than 0.2 Hz. Although ground motions in the south of the source region are smaller than those in the north because of the rupture directivity effect, we can see fairly developed long- period ground motions in the LA basin in the preliminary result of Kimura et al. (2006). However, we obtained only 8cm/s and 25km/s for PGV and peak velocity response spectrum in the LA basin. We modeled the velocity structure up to a depth of only 20km neglecting the Moho reflections, and we did not include layers with Vs smaller than 1.0 km/s. In this study, we include deeper parts and use a more accurate velocity structure model with low-velocity sediments of Vs smaller than 1.0 km/s.

Bioinspired large-scale aligned porous materials assembled with dual temperature gradients

PubMed Central

Bai, Hao; Chen, Yuan; Delattre, Benjamin; Tomsia, Antoni P.; Ritchie, Robert O.

2015-01-01

Natural materials, such as bone, teeth, shells, and wood, exhibit outstanding properties despite being porous and made of weak constituents. Frequently, they represent a source of inspiration to design strong, tough, and lightweight materials. Although many techniques have been introduced to create such structures, a long-range order of the porosity as well as a precise control of the final architecture remain difficult to achieve. These limitations severely hinder the scale-up fabrication of layered structures aimed for larger applications. We report on a bidirectional freezing technique to successfully assemble ceramic particles into scaffolds with large-scale aligned, lamellar, porous, nacre-like structure and long-range order at the centimeter scale. This is achieved by modifying the cold finger with a polydimethylsiloxane (PDMS) wedge to control the nucleation and growth of ice crystals under dual temperature gradients. Our approach could provide an effective way of manufacturing novel bioinspired structural materials, in particular advanced materials such as composites, where a higher level of control over the structure is required. PMID:26824062

Results of Laser-Calibrated High-Resolution Transmission Measurements and Comparisons with Broadband Transmissometer Data: San Nicolas Island, California, May 1979.

DTIC Science & Technology

1982-09-30

system . Atmospheric aerosol extinction coefficients at DF laser wavelengths obtained from the long - path transmission data show a wide range of variation...described in this report, it is recommended that addi- tional long - path field measurements of laser extinction and high-resolution transmission spectra be...independent long path laser extinction measurement . Column 7 of Table 3 lists the lime of the laser

Effect of skill laboratory training on academic performance of medical students.

PubMed

Khan, Muhammad Alamgir; Shabbir, Faizania; Qamar, Khadija; Rajput, Tausif Ahmed

2017-05-01

To observe the effect of skill lab training on academic performance of final year medical students in terms of marks obtained in long case, short case, objective structured clinical examination and viva. The cross-sectional comparative study was conducted at Army Medical College, Rawalpindi from February to April 2015. Two batches of final year MBBS were recruited for the study. Batch 1 received conventional training, and Batch 2 received skill lab training. The performance of students was assessed by comparing the marks obtained in long case, short case, objective structured clinical examination and viva. Data was analysed using SPSS 23. Of the 335 subjects, 168(50.1%) were male and 167(49.9%) were female students with a mean age of 21.79±1.02 years. Batch 1 had 151(45%) students and Batch 2 had 184(55%). Batch 2 got significantly higher marks in long case, short case and objective structured clinical examination (p<0.05 each). Viva result was not found to be related to training (p>0.05). Acquisition of clinical skills significantly improved when medial students were trained in skill laboratories.

Long-range dipolar order and dispersion forces in polar liquids

NASA Astrophysics Data System (ADS)

Besford, Quinn Alexander; Christofferson, Andrew Joseph; Liu, Maoyuan; Yarovsky, Irene

2017-11-01

Complex solvation phenomena, such as specific ion effects, occur in polar liquids. Interpretation of these effects in terms of structure and dispersion forces will lead to a greater understanding of solvation. Herein, using molecular dynamics, we probe the structure of polar liquids through specific dipolar pair correlation functions that contribute to the potential of mean force that is "felt" between thermally rotating dipole moments. It is shown that unique dipolar order exists at separations at least up to 20 Å for all liquids studied. When the structural order is compared with a dipolar dispersion force that arises from local co-operative enhancement of dipole moments, a strong agreement is found. Lifshitz theory of dispersion forces was compared with the structural order, where the theory is validated for all liquids that do not have significant local dipole correlations. For liquids that do have significant local dipole correlations, specifically liquid water, Lifshitz theory underestimates the dispersion force by a factor of 5-10, demonstrating that the force that leads to the increased structure in liquid water is missed by Lifshitz theory of van der Waals forces. We apply similar correlation functions to an ionic aqueous system, where long-range order between water's dipole moment and a single chloride ion is found to exist at 20 Å of separation, revealing a long-range perturbation of water's structure by an ion. Furthermore, we found that waters within the 1st, 2nd, and 3rd solvation shells of a chloride ion exhibit significantly enhanced dipolar interactions, particularly with waters at larger distances of separation. Our results provide a link between structures, dispersion forces, and specific ion effects, which may lead to a more robust understanding of solvation.

Long-Range Big Quantum-Data Transmission.

PubMed

Zwerger, M; Pirker, A; Dunjko, V; Briegel, H J; Dür, W

2018-01-19

We introduce an alternative type of quantum repeater for long-range quantum communication with improved scaling with the distance. We show that by employing hashing, a deterministic entanglement distillation protocol with one-way communication, one obtains a scalable scheme that allows one to reach arbitrary distances, with constant overhead in resources per repeater station, and ultrahigh rates. In practical terms, we show that, also with moderate resources of a few hundred qubits at each repeater station, one can reach intercontinental distances. At the same time, a measurement-based implementation allows one to tolerate high loss but also operational and memory errors of the order of several percent per qubit. This opens the way for long-distance communication of big quantum data.

Long-Range Big Quantum-Data Transmission

NASA Astrophysics Data System (ADS)

Zwerger, M.; Pirker, A.; Dunjko, V.; Briegel, H. J.; Dür, W.

2018-01-01

We introduce an alternative type of quantum repeater for long-range quantum communication with improved scaling with the distance. We show that by employing hashing, a deterministic entanglement distillation protocol with one-way communication, one obtains a scalable scheme that allows one to reach arbitrary distances, with constant overhead in resources per repeater station, and ultrahigh rates. In practical terms, we show that, also with moderate resources of a few hundred qubits at each repeater station, one can reach intercontinental distances. At the same time, a measurement-based implementation allows one to tolerate high loss but also operational and memory errors of the order of several percent per qubit. This opens the way for long-distance communication of big quantum data.

Program for establishing long-time flight service performance of composite materials in the center wing structure of C-130 aircraft. Phase 1: Advanced development

NASA Technical Reports Server (NTRS)

Harvill, W. E.; Kays, A. O.; Young, E. C.; Mcgee, W. M.

1972-01-01

Areas where selective reinforcement of conventional metallic structure can improve static strength/fatigue endurance at lower weight than would be possible if metal reinforcement were used are discussed. These advantages are now being demonstrated by design, fabrication, and tests of three boron-epoxy reinforced C-130E center wing boxes. This structural component was previously redesigned using an aluminum build-up to meet increased severity of fatigue loadings. Direct comparisons of relative structural weights, manufacturing costs, and producibility can therefore be obtained, and the long-time flight service performance of the composite reinforced structure can be evaluated against the wide background of metal reinforced structure.

Lipase-nanoporous gold biocomposite modified electrode for reliable detection of triglycerides.

PubMed

Wu, Chao; Liu, Xueying; Li, Yufei; Du, Xiaoyu; Wang, Xia; Xu, Ping

2014-03-15

For triglycerides biosensor design, protein immobilization is necessary to create the interface between the enzyme and the electrode. In this study, a glassy carbon electrode (GCE) was modified with lipase-nanoporous gold (NPG) biocomposite (denoted as lipase/NPG/GCE). Due to highly conductive, porous, and biocompatible three-dimensional structure, NPG is suitable for enzyme immobilization. In cyclic voltammetry experiments, the lipase/NPG/GCE bioelectrode displayed surface-confined reaction in a phosphate buffer solution. Linear responses were obtained for tributyrin concentrations ranging from 50 to 250 mg dl(-1) and olive oil concentrations ranging from 10 to 200 mg dl(-1). The value of apparent Michaelis-Menten constant for tributyrin was 10.67 mg dl(-1) and the detection limit was 2.68 mg dl(-1). Further, the lipase/NPG/GCE bioelectrode had strong anti-interference ability against urea, glucose, cholesterol, and uric acid as well as a long shelf-life. For the detection of triglycerides in human serum, the values given by the lipase/NPG/GCE bioelectrode were in good agreement with those of an automatic biochemical analyzer. These properties along with a long self-life make the lipase/NPG/GCE bioelectrode an excellent choice for the construction of triglycerides biosensor. © 2013 Elsevier B.V. All rights reserved.

Quantifying long-range correlations and 1/f patterns in a minimal experiment of social interaction

PubMed Central

Bedia, Manuel G.; Aguilera, Miguel; Gómez, Tomás; Larrode, David G.; Seron, Francisco

2014-01-01

In recent years, researchers in social cognition have found the “perceptual crossing paradigm” to be both a theoretical and practical advance toward meeting particular challenges. This paradigm has been used to analyze the type of interactive processes that emerge in minimal interactions and it has allowed progress toward understanding of the principles of social cognition processes. In this paper, we analyze whether some critical aspects of these interactions could not have been observed by previous studies. We consider alternative indicators that could complete, or even lead us to rethink, the current interpretation of the results obtained from both experimental and simulated modeling in the fields of social interactions and minimal perceptual crossing. In particular, we discuss the possibility that previous experiments have been analytically constrained to a short-term dynamic type of player response. Additionally, we propose the possibility of considering these experiments from a more suitable framework based on the use and analysis of long-range correlations and fractal dynamics. We will also reveal evidence supporting the idea that social interactions are deployed along many scales of activity. Specifically, we propose that the fractal structure of the interactions could be a more adequate framework to understand the type of social interaction patterns generated in a social engagement. PMID:25429277

BAsE-Seq: a method for obtaining long viral haplotypes from short sequence reads.

PubMed

Hong, Lewis Z; Hong, Shuzhen; Wong, Han Teng; Aw, Pauline P K; Cheng, Yan; Wilm, Andreas; de Sessions, Paola F; Lim, Seng Gee; Nagarajan, Niranjan; Hibberd, Martin L; Quake, Stephen R; Burkholder, William F

2014-01-01

We present a method for obtaining long haplotypes, of over 3 kb in length, using a short-read sequencer, Barcode-directed Assembly for Extra-long Sequences (BAsE-Seq). BAsE-Seq relies on transposing a template-specific barcode onto random segments of the template molecule and assembling the barcoded short reads into complete haplotypes. We applied BAsE-Seq on mixed clones of hepatitis B virus and accurately identified haplotypes occurring at frequencies greater than or equal to 0.4%, with >99.9% specificity. Applying BAsE-Seq to a clinical sample, we obtained over 9,000 viral haplotypes, which provided an unprecedented view of hepatitis B virus population structure during chronic infection. BAsE-Seq is readily applicable for monitoring quasispecies evolution in viral diseases.

Effect of phosphate activating group on oligonucleotide formation on montmorillonite: the regioselective formation of 3',5'-linked oligoadenylates

NASA Technical Reports Server (NTRS)

Prabahar, K. J.; Cole, T. D.; Ferris, J. P.

1994-01-01

The effects of amine structure on the montmorillonite-catalyzed oligomerization of the 5'-phosphoramidates of adenosine are investigated. 4-Aminopyridine derivatives yielded oligoadenylates as long as dodecamers with a regioselectivity for 3',5'-phosphodiester bond formation averaging 88%. Linear and cyclic oligomers are obtained and no A5'ppA-containing products are detected. Oligomers as long as the hexanucleotide are obtained using 2-aminobenzimidazole as the activating group. A predominance of pA2'pA is detected in the dimer fraction along with cyclic 3',5'-trimer; no A5'ppA-containing oligomers were detected. Little or no oligomer formation was observed when morpholine, piperidine, pyrazole, 1,2,4-triazole, and 2-pyridone are used as phosphate-activating groups. The effects of the structure of the phosphate activating group on the oligomer structure and chain lengths are discussed.

Suspended mid-infrared fiber-to-chip grating couplers for SiGe waveguides

NASA Astrophysics Data System (ADS)

Favreau, Julien; Durantin, Cédric; Fédéli, Jean-Marc; Boutami, Salim; Duan, Guang-Hua

2016-03-01

Silicon photonics has taken great importance owing to the applications in optical communications, ranging from short reach to long haul. Originally dedicated to telecom wavelengths, silicon photonics is heading toward circuits handling with a broader spectrum, especially in the short and mid-infrared (MIR) range. This trend is due to potential applications in chemical sensing, spectroscopy and defense in the 2-10 μm range. We previously reported the development of a MIR photonic platform based on buried SiGe/Si waveguide with propagation losses between 1 and 2 dB/cm. However the low index contrast of the platform makes the design of efficient grating couplers very challenging. In order to achieve a high fiber-to-chip efficiency, we propose a novel grating coupler structure, in which the grating is locally suspended in air. The grating has been designed with a FDTD software. To achieve high efficiency, suspended structure thicknesses have been jointly optimized with the grating parameters, namely the fill factor, the period and the grating etch depth. Using the Efficient Global Optimization (EGO) method we obtained a configuration where the fiber-to-waveguide efficiency is above 57 %. Moreover the optical transition between the suspended and the buried SiGe waveguide has been carefully designed by using an Eigenmode Expansion software. Transition efficiency as high as 86 % is achieved.

Is walking a random walk? Evidence for long-range correlations in stride interval of human gait

NASA Technical Reports Server (NTRS)

Hausdorff, Jeffrey M.; Peng, C.-K.; Ladin, Zvi; Wei, Jeanne Y.; Goldberger, Ary L.

1995-01-01

Complex fluctuation of unknown origin appear in the normal gait pattern. These fluctuations might be described as being (1) uncorrelated white noise, (2) short-range correlations, or (3) long-range correlations with power-law scaling. To test these possibilities, the stride interval of 10 healthy young men was measured as they walked for 9 min at their usual rate. From these time series we calculated scaling indexes by using a modified random walk analysis and power spectral analysis. Both indexes indicated the presence of long-range self-similar correlations extending over hundreds of steps; the stride interval at any time depended on the stride interval at remote previous times, and this dependence decayed in a scale-free (fractallike) power-law fashion. These scaling indexes were significantly different from those obtained after random shuffling of the original time series, indicating the importance of the sequential ordering of the stride interval. We demonstrate that conventional models of gait generation fail to reproduce the observed scaling behavior and introduce a new type of central pattern generator model that sucessfully accounts for the experimentally observed long-range correlations.

Double-Cusp type electrostatic Analyzer for SupraThermal ions (DCAST)

NASA Astrophysics Data System (ADS)

Ogasawara, Keiichi; Livi, Stefano; Desai, Mihir; Allegrini, Frederic; McComas, David; John, Joerg-Micha

2016-04-01

Measurements obtained over the last decade have led to a general consensus that the poorly understood suprathermal (ST) tail between ˜2-100 keV/nucleon provides much of the seed population for CME-driven shocks near the Sun and in the interplanetary space. However, existing instruments are not only resource hungry (e.g., power and mass) but also require very long integration times (>days) to measure key properties of the ST ions e.g., anisotropy, energy spectra, composition, and spatial-temporal variations. Our proposed concept of the electrostatic analyzer, employing a toroidal double-shell structure, covers the ST energy between ˜3-200 keV/q ions with higher temporal resolution while using significantly lower resources compared to conventional solar wind instruments covering ST energy range. In this presentation, we describe the concept and show testing results obtained with our laboratory prototype. We will give the expected performance (G-factor, analyzer constant, energy resolution, cross-shell contamination, and UV suppression) based on measurements and simulations.

UV spectroscopy of Titan's atmosphere, planetary organic chemistry and prebiological synthesis. II - Interpretation of new IUE observations in the 220-335 nm range

NASA Technical Reports Server (NTRS)

Courtin, Regis; Wagener, Richard; Mckay, Christopher P.; Caldwell, John; Fricke, Karl-Heinrich

1991-01-01

The theoretical model developed by McKay et al. (1989) to characterize the size distribution, thermal structure, and chemical composition of the stratospheric haze of Titan is applied to new 220-335-nm albedo measurements obtained with the long-wavelength prime camera of the IUE during August 1987. Data and model predictions are presented in extensive graphs and discussed in detail. It is shown that a simple model with particles of one size at a given altitude does not accurately reproduce the observed features in all spectral regions, but that good general agreement is obtained using a model with a uniformly mixed layer at 150-600 km and a bimodal distribution of small 'polymer' haze particles (radius less than 20 nm) and larger haze particles (radius 100-500 nm). The number densities implied by this model require, however, a mechanism such as electrostatic charging or reaction kinetics to inhibit coagulation of the smaller particles.

The role of long-range connectivity for the characterization of the functional-anatomical organization of the cortex.

PubMed

Knösche, Thomas R; Tittgemeyer, Marc

2011-01-01

This review focuses on the role of long-range connectivity as one element of brain structure that is of key importance for the functional-anatomical organization of the cortex. In this context, we discuss the putative guiding principles for mapping brain function and structure onto the cortical surface. Such mappings reveal a high degree of functional-anatomical segregation. Given that brain regions frequently maintain characteristic connectivity profiles and the functional repertoire of a cortical area is closely related to its anatomical connections, long-range connectivity may be used to define segregated cortical areas. This methodology is called connectivity-based parcellation. Within this framework, we investigate different techniques to estimate connectivity profiles with emphasis given to non-invasive methods based on diffusion magnetic resonance imaging (dMRI) and diffusion tractography. Cortical parcellation is then defined based on similarity between diffusion tractograms, and different clustering approaches are discussed. We conclude that the use of non-invasively acquired connectivity estimates to characterize the functional-anatomical organization of the brain is a valid, relevant, and necessary endeavor. Current and future developments in dMRI technology, tractography algorithms, and models of the similarity structure hold great potential for a substantial improvement and enrichment of the results of the technique.

Long-Range Structural Effects of a Charcot-Marie-Tooth Disease-Causing Mutation in Human Glycyl-TRNA Synthetase

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xie, W.; Nangle, L.A.; Zhang, W.

2009-06-04

Functional expansion of specific tRNA synthetases in higher organisms is well documented. These additional functions may explain why dominant mutations in glycyl-tRNA synthetase (GlyRS) and tyrosyl-tRNA synthetase cause Charcot-Marie-Tooth (CMT) disease, the most common heritable disease of the peripheral nervous system. At least 10 disease-causing mutant alleles of GlyRS have been annotated. These mutations scatter broadly across the primary sequence and have no apparent unifying connection. Here we report the structure of wild type and a CMT-causing mutant (G526R) of homodimeric human GlyRS. The mutation is at the site for synthesis of glycyl-adenylate, but the rest of the two structuresmore » are closely similar. Significantly, the mutant form diffracts to a higher resolution and has a greater dimer interface. The extra dimer interactions are located {approx}30 {angstrom} away from the G526R mutation. Direct experiments confirm the tighter dimer interaction of the G526R protein. The results suggest the possible importance of subtle, long-range structural effects of CMT-causing mutations at the dimer interface. From analysis of a third crystal, an appended motif, found in higher eukaryote GlyRSs, seems not to have a role in these long-range effects.« less

New approach for determination of the influence of long-range order and selected ring oscillations on IR spectra in zeolites.

PubMed

Mikuła, Andrzej; Król, Magdalena; Mozgawa, Włodzimierz; Koleżyński, Andrzej

2018-04-15

Vibrational spectroscopy can be considered as one of the most important methods used for structural characterization of various porous aluminosilicate materials, including zeolites. On the other hand, vibrational spectra of zeolites are still difficult to interpret, particularly in the pseudolattice region, where bands related to ring oscillations can be observed. Using combination of theoretical and computational approach, a detailed analysis of these regions of spectra is possible; such analysis should be, however, carried out employing models with different level of complexity and simultaneously the same theory level. In this work, an attempt was made to identify ring oscillations in vibrational spectra of selected zeolite structures. A series of ab initio calculations focused on S4R, S6R, and as a novelty, 5-1 isolated clusters, as well as periodic siliceous frameworks built from those building units (ferrierite (FER), mordenite (MOR) and heulandite (HEU) type) have been carried out. Due to the hierarchical structure of zeolite frameworks it can be expected that the total envelope of the zeolite spectra should be with good accuracy a sum of the spectra of structural elements that build each zeolite framework. Based on the results of HF calculations, normal vibrations have been visualized and detailed analysis of pseudolattice range of resulting theoretical spectra have been carried out. Obtained results have been applied for interpretation of experimental spectra of selected zeolites. Copyright © 2018 Elsevier B.V. All rights reserved.

Predicting long-range transport: a systematic evaluation of two multimedia transport models.

PubMed

Bennett, D H; Scheringer, M; McKone, T E; Hungerbühler, K

2001-03-15

The United Nations Environment Program has recently developed criteria to identify and restrict chemicals with a potential for persistence and long-range transport (persistent organic pollutants or POPs). There are many stakeholders involved, and the issues are not only scientific but also include social, economic, and political factors. This work focuses on one aspect of the POPs debate, the criteria for determining the potential for long-range transport (LRT). Our goal is to determine if current models are reliable enough to support decisions that classify a chemical based on the LRT potential. We examine the robustness of two multimedia fate models for determining the relative ranking and absolute spatial range of various chemicals in the environment. We also consider the effect of parameter uncertainties and the model uncertainty associated with the selection of an algorithm for gas-particle partitioning on the model results. Given the same chemical properties, both models give virtually the same ranking. However, when chemical parameter uncertainties and model uncertainties such as particle partitioning are considered, the spatial range distributions obtained for the individual chemicals overlap, preventing a distinct rank order. The absolute values obtained for the predicted spatial range or travel distance differ significantly between the two models for the uncertainties evaluated. We find that to evaluate a chemical when large and unresolved uncertainties exist, it is more informative to use two or more models and include multiple types of uncertainty. Model differences and uncertainties must be explicitly confronted to determine how the limitations of scientific knowledge impact predictions in the decision-making process.

Burst and inter-burst duration statistics as empirical test of long-range memory in the financial markets

NASA Astrophysics Data System (ADS)

Gontis, V.; Kononovicius, A.

2017-10-01

We address the problem of long-range memory in the financial markets. There are two conceptually different ways to reproduce power-law decay of auto-correlation function: using fractional Brownian motion as well as non-linear stochastic differential equations. In this contribution we address this problem by analyzing empirical return and trading activity time series from the Forex. From the empirical time series we obtain probability density functions of burst and inter-burst duration. Our analysis reveals that the power-law exponents of the obtained probability density functions are close to 3 / 2, which is a characteristic feature of the one-dimensional stochastic processes. This is in a good agreement with earlier proposed model of absolute return based on the non-linear stochastic differential equations derived from the agent-based herding model.

Versatile application of indirect Fourier transformation to structure factor analysis: from X-ray diffraction of molecular liquids to small angle scattering of protein solutions.

PubMed

Fukasawa, Toshiko; Sato, Takaaki

2011-02-28

We highlight versatile applicability of a structure-factor indirect Fourier transformation (IFT) technique, hereafter called SQ-IFT. The original IFT aims at the pair distance distribution function, p(r), of colloidal particles from small angle scattering of X-rays (SAXS) and neutrons (SANS), allowing the conversion of the experimental form factor, P(q), into a more intuitive real-space spatial autocorrelation function. Instead, SQ-IFT is an interaction potential model-free approach to the 'effective' or 'experimental' structure factor to yield the pair correlation functions (PCFs), g(r), of colloidal dispersions like globular protein solutions for small-angle scattering data as well as the radial distribution functions (RDFs) of molecular liquids in liquid diffraction (LD) experiments. We show that SQ-IFT yields accurate RDFs of liquid H(2)O and monohydric alcohol reflecting their local intermolecular structures, in which q-weighted structure function, qH(q), conventionally utilized in many LD studies out of necessity of performing direct Fourier transformation, is no longer required. We also show that SQ-IFT applied to theoretically calculated structure factors for uncharged and charged colloidal dispersions almost perfectly reproduces g(r) obtained as a solution of the Ornstein-Zernike (OZ) equation. We further demonstrate the relevance of SQ-IFT in its practical applications, using SANS effective structure factors of lysozyme solutions reported in recent literatures which revealed the equilibrium cluster formation due to coexisting long range electrostatic repulsion and short range attraction between the proteins. Finally, we present SAXS experiments on human serum albumin (HSA) at different ionic strength and protein concentration, in which we discuss the real space picture of spatial distributions of the proteins via the interaction potential model-free route.

Search for long-lived particles that decay into final states containing two electrons or two muons in proton-proton collisions at $$\\sqrt{s} =$$ 8 TeV

DOE PAGES

Khachatryan, Vardan

2015-03-18

A search is performed for long-lived particles that decay into final states that include a pair of electrons or a pair of muons. The experimental signature is a distinctive topology consisting of a pair of charged leptons originating from a displaced secondary vertex. Events corresponding to an integrated luminosity of 19.6 (20.5) fb –1 in the electron (muon) channel were collected with the CMS detector at the CERN LHC in proton-proton collisions at √s=8 TeV. No significant excess is observed above standard model expectations. Upper limits on the product of the cross section and branching fraction of such a signalmore » are presented as a function of the long-lived particle’s mean proper decay length. The limits are presented in an approximately model-independent way, allowing them to be applied to a wide class of models yielding the above topology. Over much of the investigated parameter space, the limits obtained are the most stringent to date. In the specific case of a model in which a Higgs boson in the mass range 125–1000 GeV/c 2 decays into a pair of long-lived neutral bosons in the mass range 20–350 GeV/c 2, each of which can then decay to dileptons, the upper limits obtained are typically in the range 0.2–10 fb for mean proper decay lengths of the long-lived particles in the range 0.01–100 cm. In the case of the lowest Higgs mass considered (125 GeV/c 2), the limits are in the range 2–50 fb. As a result, these limits are sensitive to Higgs boson branching fractions as low as 10 –4.« less

Basic research for the geodynamics program

NASA Technical Reports Server (NTRS)

Mueller, I. I.

1982-01-01

Work performed and data obtained in geodynamic research is reported. The purpose was to obtain utilization of: (1) laser and very long baseline interferometry (VLBI); (2) range difference observation in geodynamics; (3) development of models for ice sheet and crustal deformations. The effects of adopting new precession, nutation and equinox corrections on the terrestrial reference frame are investigated.

Major structural components in freshwater dissolved organic matter.

PubMed

Lam, Buuan; Baer, Andrew; Alaee, Mehran; Lefebvre, Brent; Moser, Arvin; Williams, Antony; Simpson, André J

2007-12-15

Dissolved organic matter (DOM) contains a complex array of chemical components that are intimately linked to many environmental processes, including the global carbon cycle, and the fate and transport of chemical pollutants. Despite its importance, fundamental aspects, such as the structural components in DOM remain elusive, due in part to the molecular complexity of the material. Here, we utilize multidimensional nuclear magnetic resonance spectroscopy to demonstrate the major structural components in Lake Ontario DOM. These include carboxyl-rich alicyclic molecules (CRAM), heteropolysaccharides, and aromatic compounds, which are consistent with components recently identified in marine dissolved organic matter. In addition, long-range proton-carbon correlations are obtained for DOM, which support the existence of material derived from linear terpenoids (MDLT). It is tentatively suggested that the bulk of freshwater dissolved organic matter is aliphatic in nature, with CRAM derived from cyclic terpenoids, and MDLT derived from linear terpenoids. This is in agreement with previous reports which indicate terpenoids as major precursors of DOM. At this time it is not clear in Lake Ontario whether these precursors are of terrestrial or aquatic origin or whether transformations proceed via biological and/ or photochemical processes.

Fe/Si(001) Ferromagnetic Layers: Reactivity, Local Atomic Structure and Magnetism

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lungu, G. A.; Costescu, R. M.; Husanu, M. A.

2011-10-03

Ultrathin ferromagnetic Fe layers on Si(001) have recently been synthesized using the molecular beam epitaxy (MBE) technique, and their structural and magnetic properties, as well as their interface reactivity have been investigated. The study was undertaken as function of the amount of Fe deposited and of substrate temperature. The interface reactivity was characterized by Auger electron spectroscopy (AES). The surface structure was characterized by low-energy electron diffraction (LEED). The magnetism was investigated by magneto-optical Kerr effect (MOKE). A higher deposition temperature stabilizes a better surface ordering, but it also enhances Fe and Si interdiffusion and it therefore decreases the magnetism.more » Despite the rapid disappearance of the long range order with Fe deposition at room temperature, the material exhibits a significant uniaxial in-plane magnetic anisotropy. For the Fe deposition performed at high temperature (500 deg. C), a weak ferromagnetism is still observed, with saturation magnetization of about 10% of the value obtained previously. MOKE studies allowed inferring the main properties of the distinct formed layers.« less

Polymorphism in the Sc 2Si 2O 7-Y 2Si 2O 7 system

NASA Astrophysics Data System (ADS)

Escudero, Alberto; Alba, María D.; Becerro, Ana. I.

2007-04-01

This paper examines the structural changes with temperature and composition in the Sc 2Si 2O 7-Y 2Si 2O 7 system; members of this system are expected to form in the intergranular region of Si 3N 4 and SiC structural ceramics when sintered with the aid of Y 2O 3 and Sc 2O 3 mixtures. A set of different compositions have been synthesized using the sol-gel method to obtain a xerogel, which has been calcined at temperatures between 1300 and 1750 °C during different times. The temperature-composition diagram of the system, obtained from powder XRD data, is dominated by the β- RE2Si 2O 7 polymorph, with γ- RE2Si 2O 7 and δ- RE2Si 2O 7 showing very reduced stability fields. Isotherms at 1300 and 1600 °C have been analysed in detail to evaluate the solid solubility of the components. Although, the XRD data show a complete solid solubility of β-Sc 2Si 2O 7 in β-Y 2Si 2O 7 at 1300 °C, the 29Si MAS-NMR spectra indicate a local structural change at x ca. 1.15 (Sc 2-xY xSi 2O 7) related to the configuration of the Si tetrahedron, which does not affect the long-range order of the β- RE2Si 2O 7 structure. Finally, it is interesting to note that, although Sc 2Si 2O 7 shows a unique stable polymorph ( β), Sc 3+ is able to replace Y 3+ in γ-Y 2Si 2O 7 in the compositional range 1.86⩽ x⩽2 (where x is Sc 2-xY xSi 2O 7) as well as in δ-Y 2Si 2O 7 for compositions much closer to the pure Y 2Si 2O 7.

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, Y.; Chen, C.; Zhang, Z.

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 chromatinmore » 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.« less

Similar local order in disordered fluorite and aperiodic pyrochlore structures

DOE PAGES

Shamblin, Jacob; Tracy, Cameron; Palomares, Raul; ...

2017-10-01

A major challenge to understanding the response of materials to extreme environments (e.g., nuclear fuels/waste forms and fusion materials) is to unravel the processes by which a material can incorporate atomic-scale disorder, and at the same time, remain crystalline. While it has long been known that all condensed matter, even liquids and glasses, possess short-range order, the relation between fully-ordered, disordered, and aperiodic structures over multiple length scales is not well understood. For example, when defects are introduced (via pressure or irradiation) into materials adopting the pyrochlore structure, these complex oxides either disorder over specific crystallographic sites, remaining crystalline, ormore » become aperiodic. Here we present neutron total scattering results characterizing the irradiation response of two pyrochlores, one that is known to disorder (Er2Sn2O7) and the other to amorphize (Dy2Sn2O7) under ion irradiation. The results demonstrate that in both cases, the local pyrochlore structure is transformed into similar short range configurations that are best fit by the orthorhombic weberite structure, even though the two compositions have distinctly different structures, aperiodic vs. disordered-crystalline, at longer length scales. Thus, a material's resistance to amorphization may not depend primarily on local defect formation energies, but rather on the structure's compatibility with meso-scale modulations of the local order in a way that maintains long-range periodicity.« less

Rodent ultrasonic vocalizations are bound to active sniffing behavior

PubMed Central

Sirotin, Yevgeniy B.; Costa, Martín Elias; Laplagne, Diego A.

2014-01-01

During rodent active behavior, multiple orofacial sensorimotor behaviors, including sniffing and whisking, display rhythmicity in the theta range (~5–10 Hz). During specific behaviors, these rhythmic patterns interlock, such that execution of individual motor programs becomes dependent on the state of the others. Here we performed simultaneous recordings of the respiratory cycle and ultrasonic vocalization emission by adult rats and mice in social settings. We used automated analysis to examine the relationship between breathing patterns and vocalization over long time periods. Rat ultrasonic vocalizations (USVs, “50 kHz”) were emitted within stretches of active sniffing (5–10 Hz) and were largely absent during periods of passive breathing (1–4 Hz). Because ultrasound was tightly linked to the exhalation phase, the sniffing cycle segmented vocal production into discrete calls and imposed its theta rhythmicity on their timing. In turn, calls briefly prolonged exhalations, causing an immediate drop in sniffing rate. Similar results were obtained in mice. Our results show that ultrasonic vocalizations are an integral part of the rhythmic orofacial behavioral ensemble. This complex behavioral program is thus involved not only in active sensing but also in the temporal structuring of social communication signals. Many other social signals of mammals, including monkey calls and human speech, show structure in the theta range. Our work points to a mechanism for such structuring in rodent ultrasonic vocalizations. PMID:25477796

CROSS-DISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY: Statistical interior properties of globular proteins

NASA Astrophysics Data System (ADS)

Jiang, Zhou-Ting; Zhang, Lin-Xi; Sun, Ting-Ting; Wu, Tai-Quan

2009-10-01

The character of forming long-range contacts affects the three-dimensional structure of globular proteins deeply. As the different ability to form long-range contacts between 20 types of amino acids and 4 categories of globular proteins, the statistical properties are thoroughly discussed in this paper. Two parameters NC and ND are defined to confine the valid residues in detail. The relationship between hydrophobicity scales and valid residue percentage of each amino acid is given in the present work and the linear functions are shown in our statistical results. It is concluded that the hydrophobicity scale defined by chemical derivatives of the amino acids and nonpolar phase of large unilamellar vesicle membranes is the most effective technique to characterise the hydrophobic behavior of amino acid residues. Meanwhile, residue percentage Pi and sequential residue length Li of a certain protein i are calculated under different conditions. The statistical results show that the average value of Pi as well as Li of all-α proteins has a minimum among these 4 classes of globular proteins, indicating that all-α proteins are hardly capable of forming long-range contacts one by one along their linear amino acid sequences. All-β proteins have a higher tendency to construct long-range contacts along their primary sequences related to the secondary configurations, i.e. parallel and anti-parallel configurations of β sheets. The investigation of the interior properties of globular proteins give us the connection between the three-dimensional structure and its primary sequence data or secondary configurations, and help us to understand the structure of protein and its folding process well.

1.9 W continuous-wave single transverse mode emission from 1060 nm edge-emitting lasers with vertically extended lasing area

DOE Office of Scientific and Technical Information (OSTI.GOV)

Miah, M. J., E-mail: jarez.miah@tu-berlin.de; Posilovic, K.; Kalosha, V. P.

2014-10-13

High-brightness edge-emitting semiconductor lasers having a vertically extended waveguide structure emitting in the 1060 nm range are investigated. Ridge waveguide (RW) lasers with 9 μm stripe width and 2.64 mm cavity length yield highest to date single transverse mode output power for RW lasers in the 1060 nm range. The lasers provide 1.9 W single transverse mode optical power under continuous-wave (cw) operation with narrow beam divergences of 9° in lateral and 14° (full width at half maximum) in vertical direction. The beam quality factor M{sup 2} is less than 1.9 up to 1.9 W optical power. A maximum brightness of 72 MWcm{sup −2}sr{supmore » −1} is obtained. 100 μm wide and 3 mm long unpassivated broad area lasers provide more than 9 W optical power in cw operation.« less

Electron avalanche structure determined by random walk theory

NASA Technical Reports Server (NTRS)

Englert, G. W.

1973-01-01

A self-consistent avalanche solution which accounts for collective long range Coulomb interactions as well as short range elastic and inelastic collisions between electrons and background atoms is made possible by a random walk technique. Results show that the electric field patterns in the early formation stages of avalanches in helium are close to those obtained from theory based on constant transport coefficients. Regions of maximum and minimum induced electrostatic potential phi are located on the axis of symmetry and within the volume covered by the electron swarm. As formation time continues, however, the region of minimum phi moves to slightly higher radii and the electric field between the extrema becomes somewhat erratic. In the intermediate formation periods the avalanche growth is slightly retarded by the high concentration of ions in the tail which oppose the external electric field. Eventually the formation of ions and electrons in the localized regions of high field strength more than offset this effect causing a very abrupt increase in avalanche growth.

Isolation and characterisation of obligately anaerobic, lipolytic bacteria from the rumen of red deer.

PubMed

Jarvis, G N; Strömpl, C; Moore, E R; Thiele, J H

1998-03-01

Two Gram-positive, obligately anaerobic, lipolytic bacteria, isolates LIP4 and LIP5, were obtained from the rumen contents of juvenile red deer. These mesophilic bacterial strains were capable of hydrolysing the neutral lipids, tallow, tripalmitin and oliver oil, into their constituent free long-chain fatty acid and glycerol moieties. The latter compound was dissimilated by both isolates, with isolate LIP4 producing propionate as the predominant product, while isolate LIP5 produced acetate, ethanol and succinate. The lactate-utilising isolate LIP4 grew on a limited range of saccharide substrates including glucose, fructose and ribose, and exhibited an unusual cell wall structure and morphology. The isolate LIP5 grew upon a wider range of saccharides, but was unable to use lactate as a substrate. Based upon phenotypic and 16S rRNA gene sequence analyses, isolate LIP4 clusters with species in the genus Propionibacterium, while isolate LIP5 is a member of clostridial cluster XIVa.

Scaling of Multimillion-Atom Biological Molecular Dynamics Simulation on a Petascale Supercomputer

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schulz, Roland; Lindner, Benjamin; Petridis, Loukas

2009-01-01

A strategy is described for a fast all-atom molecular dynamics simulation of multimillion-atom biological systems on massively parallel supercomputers. The strategy is developed using benchmark systems of particular interest to bioenergy research, comprising models of cellulose and lignocellulosic biomass in an aqueous solution. The approach involves using the reaction field (RF) method for the computation of long-range electrostatic interactions, which permits efficient scaling on many thousands of cores. Although the range of applicability of the RF method for biomolecular systems remains to be demonstrated, for the benchmark systems the use of the RF produces molecular dipole moments, Kirkwood G factors,more » other structural properties, and mean-square fluctuations in excellent agreement with those obtained with the commonly used Particle Mesh Ewald method. With RF, three million- and five million atom biological systems scale well up to 30k cores, producing 30 ns/day. Atomistic simulations of very large systems for time scales approaching the microsecond would, therefore, appear now to be within reach.« less

Scaling of Multimillion-Atom Biological Molecular Dynamics Simulation on a Petascale Supercomputer.

PubMed

Schulz, Roland; Lindner, Benjamin; Petridis, Loukas; Smith, Jeremy C

2009-10-13

A strategy is described for a fast all-atom molecular dynamics simulation of multimillion-atom biological systems on massively parallel supercomputers. The strategy is developed using benchmark systems of particular interest to bioenergy research, comprising models of cellulose and lignocellulosic biomass in an aqueous solution. The approach involves using the reaction field (RF) method for the computation of long-range electrostatic interactions, which permits efficient scaling on many thousands of cores. Although the range of applicability of the RF method for biomolecular systems remains to be demonstrated, for the benchmark systems the use of the RF produces molecular dipole moments, Kirkwood G factors, other structural properties, and mean-square fluctuations in excellent agreement with those obtained with the commonly used Particle Mesh Ewald method. With RF, three million- and five million-atom biological systems scale well up to ∼30k cores, producing ∼30 ns/day. Atomistic simulations of very large systems for time scales approaching the microsecond would, therefore, appear now to be within reach.

Structural and dynamic characteristics in monolayer square ice.

PubMed

Zhu, YinBo; Wang, FengChao; Wu, HengAn

2017-07-28

When water is constrained between two sheets of graphene, it becomes an intriguing monolayer solid with a square pattern due to the ultrahigh van der Waals pressure. However, the square ice phase has become a matter of debate due to the insufficient experimental interpretation and the slightly rhomboidal feature in simulated monolayer square-like structures. Here, we performed classical molecular dynamics simulations to reveal monolayer square ice in graphene nanocapillaries from the perspective of structure and dynamic characteristics. Monolayer square-like ice (instantaneous snapshot), assembled square-rhombic units with stacking faults, is a long-range ordered structure, in which the square and rhombic units are assembled in an order of alternative distribution, and the other rhombic unit forms stacking faults (polarized water chains). Spontaneous flipping of water molecules in monolayer square-like ice is intrinsic and induces transformations among different elementary units, resulting in the structural evolution of monolayer square ice in dynamics. The existence of stacking faults should be attributed to the spontaneous flipping behavior of water molecules under ambient temperature. Statistical averaging results (thermal average positions) demonstrate the inherent square characteristic of monolayer square ice. The simulated data and insight obtained here might be significant for understanding the topological structure and dynamic behavior of monolayer square ice.

Perfect coupling of light to a periodic dielectric/metal/dielectric structure

NASA Astrophysics Data System (ADS)

Wang, Zhengling; Li, Shiqiang; Chang, R. P. H.; Ketterson, John B.

2014-07-01

Using the finite difference time domain method, it is demonstrated that perfect coupling can be achieved between normally incident light and a periodic dielectric/metal/dielectric structure. The structure serves as a diffraction grating that excites modes related to the long range surface plasmon and short range surface plasmon modes that propagate on continuous metallic films. By optimizing the structural dimensions, perfect coupling is achieved between the incident light and these modes. A high Q of 697 and an accompanying ultrasharp linewidth of 0.8 nm are predicted for a 10 nm silver film for optimal conditions.

Relationship between long working hours and depression in two working populations: a structural equation model approach.

PubMed

Amagasa, Takashi; Nakayama, Takeo

2012-07-01

To test the hypothesis that relationship reported between long working hours and depression was inconsistent in previous studies because job demand was treated as a confounder. Structural equation modeling was used to construct five models, using work-related factors and depressive mood scale obtained from 218 clerical workers, to test for goodness of fit and was externally validated with data obtained from 1160 sales workers. Multiple logistic regression analysis was also performed. The model that showed that long working hours increased depression risk when job demand was regarded as an intermediate variable was the best fitted model (goodness-of-fit index/root-mean-square error of approximation: 0.981 to 0.996/0.042 to 0.044). The odds ratio for depression risk with work that was high demand and 60 hours or more per week was estimated at 2 to 4 versus work that was low demand and less than 60 hours per week. Long working hours increased depression risk, with job demand being an intermediate variable.

Investigation of structural and mechanical properties of rare-earth bismuthide (RBi, R=Ce & Pr) with the NaCl structure at high pressure

NASA Astrophysics Data System (ADS)

Yaduvanshi, Namrata; Kapoor, Shilpa; Singh, Sadhna

2018-05-01

We have investigated the structural and mechanical properties of Cerium and Praseodymium Bismuthides under pressure by means of a three body interaction potential model which includes long range columbic interaction, three body interactions and short range overlap repulsive interaction operative up to second nearest neighbor. These compounds shows transition from NaCl structure to body-centered tetragonal (BCT) structure (distorted CsCl-type P4/mmm). The elastic constants and their properties are also reported. Our calculated results of phase transitions and volume collapses of these compounds show a good agreement with available theoretical and experimental results.

Temporal and geographic patterns of kinship structure in common dolphins (Delphinus delphis) suggest site fidelity and female-biased long-distance dispersal.

PubMed

Ball, Laura; Shreves, Kypher; Pilot, Małgorzata; Moura, André E

2017-01-01

Social structure plays a crucial role in determining a species' dispersal patterns and genetic structure. Cetaceans show a diversity of social and mating systems, but their effects on dispersal and genetic structure are not well known, in part because of technical difficulties in obtaining robust observational data. Here, we combine genetic profiling and GIS analysis to identify patterns of kin distribution over time and space, to infer mating structure and dispersal patterns in short-beaked common dolphins ( Delphinus delphis ). This species is highly social, and exhibits weak spatial genetic structure in the Northeast Atlantic and Mediterranean Sea, thought to result from fluid social structure and low levels of site fidelity. We found that although sampled groups were not composed of closely related individuals, close kin were frequently found in the same geographic location over several years. Our results suggest that common dolphin exhibits some level of site fidelity, which could be explained by foraging for temporally varying prey resource in areas familiar to individuals. Dispersal from natal area likely involves long-distance movements of females, as males are found more frequently than females in the same locations as their close kin. Long-distance dispersal may explain the near panmixia observed in this species. By analysing individuals sampled in the same geographic location over multiple years, we avoid caveats associated with divergence-based methods of inferring sex-biased dispersal. We thus provide a unique perspective on this species' social structure and dispersal behaviour, and how it relates to the observed low levels of population genetic structure in European waters. Movement patterns and social interactions are aspects of wild animal's behaviour important for understanding their ecology. However, tracking these behaviours directly can be very challenging in wide-ranging species such as whales and dolphins. In this study, we used genetic information to detect how patterns of kin associations change in space and time, to infer aspects of movement and social structure. We identified previously unknown site fidelity, and suggested that dispersal usually involves females, travelling long distances from the natal area. Our data analysis strategy overcomes known limitations of previously used genetic inference methods, and provides a new approach to identify differences in dispersal between the sexes, which contribute to better understanding of the species' behaviour and ecology. In this case, we suggest that females are more likely to disperse than males, a pattern unusual amongst mammals.

Synthesis and characterization of semiaromatic copolyamide 10T/1014 with high performance and flexibility.

PubMed

Feng, Wutong; Wang, Pingli; Zou, Guangji; Ren, Zhonglai; Ji, Junhui

2018-01-01

Poly (decamethylene terephthalamide) (PA10T) is a kind of engineering plastics with high strength and high modulus, but one of its disadvantages is its low elongation at break. In order to improve the flexibility of PA10T, one aliphatic comonomer with a long alkyl chain is introduced to the molecular chain of PA10T. Then long chain semiaromatic copolyamides 10T/1014 were synthesized with different contents of 1014 units by polycondensation reaction of 1,10-diaminodecane, terephthalic acid and 1,12-dodecanedicarboxylic acid in deionized water. The intrinsic viscosities of the resultant polyamides ranged from 0.90 to 1.03 dL/g were obtained. The chemical and crystal structures of the copolymers were characterized by FTIR, 1 H-NMR and WAXD. These copolyamides exhibited outstanding thermal properties with melting points range of 306-295 °C and degradation temperatures range of 479-472 °C at maximum degradation rate, and also have a wider processing window than PA10T. The tensile strength of PA10T/1014 copolymers decreased gradually from 80.02 to 72.95 MPa as the content of 1014 units increasing from 5 to 20 mol %, while the elongation at break increased significantly from 57 to 150%. The moisture content of 10T/1014 copolyamides decreased with increasing the 1014 unit contents. It suggests that 10T/1014 copolyamides could be a kind of promising heat-resistant engineering thermoplastic in the future applications.

An Improved Gaussian Mixture Model for Damage Propagation Monitoring of an Aircraft Wing Spar under Changing Structural Boundary Conditions.

PubMed

Qiu, Lei; Yuan, Shenfang; Mei, Hanfei; Fang, Fang

2016-02-26

Structural Health Monitoring (SHM) technology is considered to be a key technology to reduce the maintenance cost and meanwhile ensure the operational safety of aircraft structures. It has gradually developed from theoretic and fundamental research to real-world engineering applications in recent decades. The problem of reliable damage monitoring under time-varying conditions is a main issue for the aerospace engineering applications of SHM technology. Among the existing SHM methods, Guided Wave (GW) and piezoelectric sensor-based SHM technique is a promising method due to its high damage sensitivity and long monitoring range. Nevertheless the reliability problem should be addressed. Several methods including environmental parameter compensation, baseline signal dependency reduction and data normalization, have been well studied but limitations remain. This paper proposes a damage propagation monitoring method based on an improved Gaussian Mixture Model (GMM). It can be used on-line without any structural mechanical model and a priori knowledge of damage and time-varying conditions. With this method, a baseline GMM is constructed first based on the GW features obtained under time-varying conditions when the structure under monitoring is in the healthy state. When a new GW feature is obtained during the on-line damage monitoring process, the GMM can be updated by an adaptive migration mechanism including dynamic learning and Gaussian components split-merge. The mixture probability distribution structure of the GMM and the number of Gaussian components can be optimized adaptively. Then an on-line GMM can be obtained. Finally, a best match based Kullback-Leibler (KL) divergence is studied to measure the migration degree between the baseline GMM and the on-line GMM to reveal the weak cumulative changes of the damage propagation mixed in the time-varying influence. A wing spar of an aircraft is used to validate the proposed method. The results indicate that the crack propagation under changing structural boundary conditions can be monitored reliably. The method is not limited by the properties of the structure, and thus it is feasible to be applied to composite structure.

Effects of Low Flying Aircraft on Archaeological Structures

DTIC Science & Technology

1988-09-26

obtained from direct observation of aircraft overflights at one particular site, Ixng House, near Kayenta . Arizona. 2. THE SITE The Long House site is...located approximately 20 km southwest of Kayenta , Arizona, as shown in Figure 1. The Long House ruins were part of an extensive Anasazi agricultural...community that was (Received for Publication 22 September 1988) 1 UTAH COLORADO ARIZONANEW MEXICO LONG HOUSE I FARMINGTON SITE KAYENTA I CHACO CANYON

Long-period Ground Motion Simulation in the Osaka Basin during the 2011 Great Tohoku Earthquake

NASA Astrophysics Data System (ADS)

Iwata, T.; Kubo, H.; Asano, K.; Sato, K.; Aoi, S.

2014-12-01

Large amplitude long-period ground motions (1-10s) with long duration were observed in the Osaka sedimentary basin during the 2011 Tohoku earthquake (Mw9.0) and its aftershock (Ibaraki-Oki, Mw7.7), which is about 600 km away from the source regions. Sato et al. (2013) analyzed strong ground motion records from the source region to the Osaka basin and showed the following characteristics. (1) In the period range of 1 to 10s, the amplitude of horizontal components of the ground motion at the site-specific period is amplified in the Osaka basin sites. The predominant period is about 7s in the bay area where the largest pSv were observed. (2) The velocity Fourier amplitude spectra with their predominant period of around 7s are observed at the bedrock sites surrounding the Osaka basin. Those characteristics were observed during both of the mainshock and the largest aftershock. Therefore, large long-period ground motions in the Osaka basin are generated by the combination of propagation-path and basin effects. They simulated ground motions due to the largest aftershock as a simple point source model using three-dimensional FDM (GMS; Aoi and Fujiwara, 1999). They used a three-dimensional velocity structure based on the Japan Integrated Velocity Structure Model (JIVSM, Koketsu et al., 2012), with the minimum effective period of the computation of 3s. Their simulation result reproduced the observation characteristics well and it validates the applicability of the JIVSM for the long period ground motion simulation. In this study, we try to simulate long-period ground motions during the mainshock. The source model we used for the simulation is based on the SMGA model obtained by Asano and Iwata (2012). We succeed to simulate long-period ground motion propagation from Kanto area to the Osaka basin fairly well. The long-period ground motion simulations with the several Osaka basin velocity structure models are done for improving the model applicability. We used strong motion data recorded by K-NET, KiK-net and F-net of NIED, CEORKA, BRI, JMA, Osaka city waterworks bureau, and Osaka prefecture. GMS provided by NIED is used for the computation.

Effect of long-term organic fertilization on the soil pore characteristics of greenhouse vegetable fields converted from rice-wheat rotation fields.

PubMed

Xu, L Y; Wang, M Y; Shi, X Z; Yu, Q B; Shi, Y J; Xu, S X; Sun, W X

2018-08-01

The shift from rice-wheat rotation (RWR) to greenhouse vegetable soils has been widely practiced in China. Several studies have discussed the changes in soil properties with land-use changes, but few studies have sought to address the differences in soil pore properties, especially for fields based on long-term organic fertilization under greenhouse vegetable system from RWR fields. This study uses the X-ray computed tomography (CT) scanning and statistical analysis to compare the long-term effects of the conversion of organic greenhouse vegetable fields (over one year, nine years, and fourteen years) from RWR fields on the soil macropore structure as well as the influencing factors from samples obtained in Nanjing, Jiangsu, China, using the surface soil layer and triplicate samples. The results demonstrated that the macropore structure became more complex and stable, with a higher connectivity, fractal dimension (FD) and a lower degree of anisotropy (DA), as the greenhouse vegetable planting time increased. The total topsoil macroporosity increased considerably, but the rate of increase gradually decelerated with time. The transmission pores (round pores ranging from 50 to 500μm) increased with time, but the biopores (>2000μm) clearly decreased after nine years of use as greenhouse vegetable fields. Soil organic matter (OM) has a significant relationship with the soil pore structure characteristics, especially for the transmission pores. In addition, organic fertilization on the topsoil had a short-term effect on the pores, but the effect stabilized and had a weak influence on the pores over longer periods. These results suggested that organic fertilization was conducive for controlling soil degradation regarding it physical quality for water and oxygen availability in the short term. Copyright © 2018 Elsevier B.V. All rights reserved.

Mapping cortical hubs in tinnitus

PubMed Central

2009-01-01

Background Subjective tinnitus is the perception of a sound in the absence of any physical source. It has been shown that tinnitus is associated with hyperactivity of the auditory cortices. Accompanying this hyperactivity, changes in non-auditory brain structures have also been reported. However, there have been no studies on the long-range information flow between these regions. Results Using Magnetoencephalography, we investigated the long-range cortical networks of chronic tinnitus sufferers (n = 23) and healthy controls (n = 24) in the resting state. A beamforming technique was applied to reconstruct the brain activity at source level and the directed functional coupling between all voxels was analyzed by means of Partial Directed Coherence. Within a cortical network, hubs are brain structures that either influence a great number of other brain regions or that are influenced by a great number of other brain regions. By mapping the cortical hubs in tinnitus and controls we report fundamental group differences in the global networks, mainly in the gamma frequency range. The prefrontal cortex, the orbitofrontal cortex and the parieto-occipital region were core structures in this network. The information flow from the global network to the temporal cortex correlated positively with the strength of tinnitus distress. Conclusion With the present study we suggest that the hyperactivity of the temporal cortices in tinnitus is integrated in a global network of long-range cortical connectivity. Top-down influence from the global network on the temporal areas relates to the subjective strength of the tinnitus distress. PMID:19930625

Effects of ionizing radiation and temperature on uranyl silicates: soddyite (UO2)2(SiO4)(H2O)2 and Uranophane Ca(UO2)2(SiO3OH)2·5H2O.

PubMed

Sureda, R; Casas, I; Giménez, J; de Pablo, J; Quiñones, J; Zhang, J; Ewing, R C

2011-03-15

The stability of soddyite under electron irradiation has been studied over the temperature range of 25-300 °C. At room temperature, soddyite undergoes a crystalline-to-amorphous transformation (amorphization) at a total dose of 6.38 × 10(8) Gy. The electron beam irradiation results suggest that the soddyite structure is susceptible to radiation-induced nanocrystallization of UO(2). The temperature dependence of amorphization dose increases linearly up to 300 °C. A thermogravimetric and calorimetric analysis (TGA-DSC) combined with X-ray diffraction (XRD) indicates that soddyite retains its water groups up to 400 °C, followed by the collapse of the structure. Based on thermal analysis of uranophane, the removal of some water groups at relatively low temperatures provokes the collapse of the uranophane structure. This structural change appears to be the reason for the increase of amorphization dose at 140 °C. According to the results obtained, radiation field of a nuclear waste repository, rather than temperature effects, may cause changes in the crystallinity of soddyite and affect its stability during long-term storage.

SPM Investigation of superhard carbon prepared from C{sub 60} fullerene

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hassanien, A.; Tokumoto, M.; Kozlov, M. E.

1999-09-30

A very hard and conducting form of carbon was obtained from C{sub 60} fullerene at moderately high pressure (2.6-3GPa) and temperature (700C). The hardness of the material is more than 4000 kg/mm{sup 2}. Its electrical conductivity is about 100 S/cm and is weakly dependent on temperature. A comparative {sup 13}C NMR study shows no explicit evidence for the presence of diamond like sp{sup 3}-character. So far, it has been of great difficulties to correlate between the atomic structure and these remarkable physical properties, as X-ray diffraction and Raman measurements show lack of long-range crystalline order. In this report we shallmore » present structure and property analysis measured by STM and STS techniques. High-resolution topographic images reveal the mesoscopic structure in which spherical metallic nano-clusters of size up to 6 nm, are covalently interlinked. The atomic structure of the nanoclusters contains pentagon rings, which in turn introduces a curvature in the graphene lattice. The presence of pentagon rings suggests that the bonding carry non-planer sp{sup 2}-character which might be correlated with the observed significant hardness.« less

Geophysical and isotopic mapping of preexisting crustal structures that influenced the location and development of the San Jacinto fault zone, southern California

USGS Publications Warehouse

Langenheim, V.E.; Jachens, R.C.; Morton, D.M.; Kistler, R.W.; Matti, J.C.

2004-01-01

We examine the role of preexisting crustal structure within the Peninsular Ranges batholith on determining the location of the San Jacinto fault zone by analysis of geophysical anomalies and initial strontium ratio data. A 1000-km-long boundary within the Peninsular Ranges batholith, separating relatively mafic, dense, and magnetic rocks of the western Peninsular Ranges batholith from the more felsic, less dense, and weakly magnetic rocks of the eastern Peninsular Ranges batholith, strikes north-northwest toward the San Jacinto fault zone. Modeling of the gravity and magnetic field anomalies caused by this boundary indicates that it extends to depths of at least 20 km. The anomalies do not cross the San Jacinto fault zone, but instead trend northwesterly and coincide with the fault zone. A 75-km-long gradient in initial strontium ratios (Sri) in the eastern Peninsular Ranges batholith coincides with the San Jacinto fault zone. Here rocks east of the fault are characterized by Sri greater than 0.706, indicating a source of largely continental crust, sedimentary materials, or different lithosphere. We argue that the physical property contrast produced by the Peninsular Ranges batholith boundary provided a mechanically favorable path for the San Jacinto fault zone, bypassing the San Gorgonio structural knot as slip was transferred from the San Andreas fault 1.0-1.5 Ma. Two historical M6.7 earthquakes may have nucleated along the Peninsular Ranges batholith discontinuity in San Jacinto Valley, suggesting that Peninsular Ranges batholith crustal structure may continue to affect how strain is accommodated along the San Jacinto fault zone. ?? 2004 Geological Society of America.

Magnetic and thermal property studies of RCrTeO6 (R=trivalent lanthanides) with layered honeycomb sublattices

NASA Astrophysics Data System (ADS)

Narsinga Rao, G.; Sankar, R.; Panneer Muthuselvam, I.; Chou, F. C.

2014-12-01

We have investigated the magnetic ordering of the RCrTeO6 (R=Y, La, Tb and Er) samples comprising Cr3+ (S=3/2). The X-ray diffraction structure analysis revealed that all samples are a hexagonal structure with the space group P 3bar. The magnetic susceptibility χ(T) and heat capacity CP(T) measurement results reveal that both short range and long range antiferromagnetic (AFM) orderings exist in non-magnetic rare earth R=Y and La compounds. For isostructural compounds of R=Tb and Er, CP(T) curves show long range ordering at the same temperature as non-magnetic R=Y, which indicates that the super-super exchange of Cr spins dominates. For R elements of Tb and Er with large spins sitting between honeycomb sublattices composed of CrO6-TeO6 octahedra, the two sublattices of R and Cr appear to be independently magnetic.

33 CFR 169.200 - What is the purpose of this subpart?

Code of Federal Regulations, 2010 CFR

2010-07-01

... Identification and Tracking Information § 169.200 What is the purpose of this subpart? This subpart implements... enables the Coast Guard to obtain long range identification and tracking (LRIT) information and thus...

Importance of non-flow in mixed-harmonic multi-particle correlations in small collision systems

DOE PAGES

Huo, Peng; Gajdosova, Katarina; Jia, Jiangyong; ...

2017-12-18

Recently CMS Collaboration measured mixed-harmonic four-particle azimuthal correlations, known as symmetric cumulants SC(n, m), in pp and p+Pb collisions, and interpreted the non-zero SC(n, m) as evidence for long-range collectivity in these small collision systems. Using the PYTHIA and HIJING models which do not have genuine long-range collectivity, we show that the CMS results, obtained with standard cumulant method, could be dominated by non-flow effects associated with jet and dijets, especially in pp collisions. We show that the non-flow effects are largely suppressed using the recently proposed subevent cumulant methods by requiring azimuthal correlation between two or more pseudorapidity ranges.more » As a result, we argue that the reanalysis of SC(n, m) using the subevent method in experiments is necessary before they can used to provide further evidences for a long-range multi-particle collectivity and constraints on theoretical models in small collision systems.« less

Importance of non-flow in mixed-harmonic multi-particle correlations in small collision systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Huo, Peng; Gajdosova, Katarina; Jia, Jiangyong

Recently CMS Collaboration measured mixed-harmonic four-particle azimuthal correlations, known as symmetric cumulants SC(n, m), in pp and p+Pb collisions, and interpreted the non-zero SC(n, m) as evidence for long-range collectivity in these small collision systems. Using the PYTHIA and HIJING models which do not have genuine long-range collectivity, we show that the CMS results, obtained with standard cumulant method, could be dominated by non-flow effects associated with jet and dijets, especially in pp collisions. We show that the non-flow effects are largely suppressed using the recently proposed subevent cumulant methods by requiring azimuthal correlation between two or more pseudorapidity ranges.more » As a result, we argue that the reanalysis of SC(n, m) using the subevent method in experiments is necessary before they can used to provide further evidences for a long-range multi-particle collectivity and constraints on theoretical models in small collision systems.« less

Recovering Long-wavelength Velocity Models using Spectrogram Inversion with Single- and Multi-frequency Components

NASA Astrophysics Data System (ADS)

Ha, J.; Chung, W.; Shin, S.

2015-12-01

Many waveform inversion algorithms have been proposed in order to construct subsurface velocity structures from seismic data sets. These algorithms have suffered from computational burden, local minima problems, and the lack of low-frequency components. Computational efficiency can be improved by the application of back-propagation techniques and advances in computing hardware. In addition, waveform inversion algorithms, for obtaining long-wavelength velocity models, could avoid both the local minima problem and the effect of the lack of low-frequency components in seismic data. In this study, we proposed spectrogram inversion as a technique for recovering long-wavelength velocity models. In spectrogram inversion, decomposed frequency components from spectrograms of traces, in the observed and calculated data, are utilized to generate traces with reproduced low-frequency components. Moreover, since each decomposed component can reveal the different characteristics of a subsurface structure, several frequency components were utilized to analyze the velocity features in the subsurface. We performed the spectrogram inversion using a modified SEG/SEGE salt A-A' line. Numerical results demonstrate that spectrogram inversion could also recover the long-wavelength velocity features. However, inversion results varied according to the frequency components utilized. Based on the results of inversion using a decomposed single-frequency component, we noticed that robust inversion results are obtained when a dominant frequency component of the spectrogram was utilized. In addition, detailed information on recovered long-wavelength velocity models was obtained using a multi-frequency component combined with single-frequency components. Numerical examples indicate that various detailed analyses of long-wavelength velocity models can be carried out utilizing several frequency components.

Structure formation and properties of a copper-aluminum joint produced by ultrasound-assisted explosive welding

NASA Astrophysics Data System (ADS)

Kuz'min, E. V.; Peev, A. P.; Kuz'min, S. V.; Lysak, V. I.

2017-08-01

The effect of ultrasound-assisted explosive welding on the structure formation and the properties of copper-aluminum joints is studied. Ultrasound-assisted explosive welding improves the quality of formed copper-aluminum joints, i.e., enhances their strength and significantly reduces the amount of fused metal over the entire weldability range. It is shown that ultrasound-assisted explosive welding can noticeably extend the weldability range of the copper-aluminum pair to obtain equal-in-strength joints with minimum structural heterogeneity in the wide welding range.

DNA viewed as an out-of-equilibrium structure

NASA Astrophysics Data System (ADS)

Provata, A.; Nicolis, C.; Nicolis, G.

2014-05-01

The complexity of the primary structure of human DNA is explored using methods from nonequilibrium statistical mechanics, dynamical systems theory, and information theory. A collection of statistical analyses is performed on the DNA data and the results are compared with sequences derived from different stochastic processes. The use of χ2 tests shows that DNA can not be described as a low order Markov chain of order up to r =6. Although detailed balance seems to hold at the level of a binary alphabet, it fails when all four base pairs are considered, suggesting spatial asymmetry and irreversibility. Furthermore, the block entropy does not increase linearly with the block size, reflecting the long-range nature of the correlations in the human genomic sequences. To probe locally the spatial structure of the chain, we study the exit distances from a specific symbol, the distribution of recurrence distances, and the Hurst exponent, all of which show power law tails and long-range characteristics. These results suggest that human DNA can be viewed as a nonequilibrium structure maintained in its state through interactions with a constantly changing environment. Based solely on the exit distance distribution accounting for the nonequilibrium statistics and using the Monte Carlo rejection sampling method, we construct a model DNA sequence. This method allows us to keep both long- and short-range statistical characteristics of the native DNA data. The model sequence presents the same characteristic exponents as the natural DNA but fails to capture spatial correlations and point-to-point details.

DNA viewed as an out-of-equilibrium structure.

PubMed

Provata, A; Nicolis, C; Nicolis, G

2014-05-01

The complexity of the primary structure of human DNA is explored using methods from nonequilibrium statistical mechanics, dynamical systems theory, and information theory. A collection of statistical analyses is performed on the DNA data and the results are compared with sequences derived from different stochastic processes. The use of χ^{2} tests shows that DNA can not be described as a low order Markov chain of order up to r=6. Although detailed balance seems to hold at the level of a binary alphabet, it fails when all four base pairs are considered, suggesting spatial asymmetry and irreversibility. Furthermore, the block entropy does not increase linearly with the block size, reflecting the long-range nature of the correlations in the human genomic sequences. To probe locally the spatial structure of the chain, we study the exit distances from a specific symbol, the distribution of recurrence distances, and the Hurst exponent, all of which show power law tails and long-range characteristics. These results suggest that human DNA can be viewed as a nonequilibrium structure maintained in its state through interactions with a constantly changing environment. Based solely on the exit distance distribution accounting for the nonequilibrium statistics and using the Monte Carlo rejection sampling method, we construct a model DNA sequence. This method allows us to keep both long- and short-range statistical characteristics of the native DNA data. The model sequence presents the same characteristic exponents as the natural DNA but fails to capture spatial correlations and point-to-point details.

Experience from the ECORS program in regions of complex geology

NASA Astrophysics Data System (ADS)

Damotte, B.

1993-04-01

The French ECORS program was launched in 1983 by a cooperation agreement between universities and petroleum companies. Crustal surveys have tried to find explanations for the formation of geological features, such as rifts, mountains ranges or subsidence in sedimentary basins. Several seismic surveys were carried out, some across areas with complex geological structures. The seismic techniques and equipment used were those developed by petroleum geophysicists, adapted to the depth aimed at (30-50 km) and to various physical constraints encountered in the field. In France, ECORS has recorded 850 km of deep seismic lines onshore across plains and mountains, on various kinds of geological formations. Different variations of the seismic method (reflection, refraction, long-offset seismic) were used, often simultaneously. Multiple coverage profiling constitutes the essential part of this data acquisition. Vibrators and dynamite shots were employed with a spread generally 15 km long, but sometimes 100 km long. Some typical seismic examples show that obtaining crustal reflections essentialy depends on two factors: (1) the type and structure of shallow formations, and (2) the sources used. Thus, when seismic energy is strongly absorbed across the first kilometers in shallow formations, or when these formations are highly structured, standard multiple-coverage profiling is not able to provide results beyond a few seconds. In this case, it is recommended to simultaneously carry out long-offset seismic in low multiple coverage. Other more methodological examples show: how the impact on the crust of a surface fault may be evaluated according to the seismic method implemented ( VIBROSEIS 96-fold coverage or single dynamite shot); that vibrators make it possible to implement wide-angle seismic surveying with an offset 80 km long; how to implement the seismic reflection method on complex formations in high mountains. All data were processed using industrial seismic software, which was not always appropriate for records at least 20 s long. Therefore, a specific procedure adapted to deep seismic surveys was developed for several processing steps. The long duration of the VIBROSEIS sweeps often makes it impossible to perform correlation and stack in the recording truck in the field. Such field records were first preprocessed, in order to be later correlated and stacked in the processing center. Because of the long duration of the recordings and the great length of the spread, several types of final sections were replayed, such as: (1) detailed surface sections (0-5 s), (2) entire sections (0-20 s) after data compression, (3) near-trace sections and far-trace sections, which often yield complementary information. Standard methods of reflection migration gave unsatisfactory results. Velocities in depth are inaccurate, the many diffractions do not all come from the vertical plane of the line, and the migration software is poorly adapted to deep crustal reflections. Therefore, migration is often performed graphically from arrivals picked in the time section. Some line-drawings of various onshore lines, especially those across the Alps and the Pyrenees, enable to judge the results obtained by ECORS.

Structure of the bacterial flagellar hook and implication for the molecular universal joint mechanism.

PubMed

Samatey, Fadel A; Matsunami, Hideyuki; Imada, Katsumi; Nagashima, Shigehiro; Shaikh, Tanvir R; Thomas, Dennis R; Chen, James Z; Derosier, David J; Kitao, Akio; Namba, Keiichi

2004-10-28

The bacterial flagellum is a motile organelle, and the flagellar hook is a short, highly curved tubular structure that connects the flagellar motor to the long filament acting as a helical propeller. The hook is made of about 120 copies of a single protein, FlgE, and its function as a nano-sized universal joint is essential for dynamic and efficient bacterial motility and taxis. It transmits the motor torque to the helical propeller over a wide range of its orientation for swimming and tumbling. Here we report a partial atomic model of the hook obtained by X-ray crystallography of FlgE31, a major proteolytic fragment of FlgE lacking unfolded terminal regions, and by electron cryomicroscopy and three-dimensional helical image reconstruction of the hook. The model reveals the intricate molecular interactions and a plausible switching mechanism for the hook to be flexible in bending but rigid against twisting for its universal joint function.

Free Energy Landscape and Multiple Folding Pathways of an H-Type RNA Pseudoknot

PubMed Central

Bian, Yunqiang; Zhang, Jian; Wang, Jun; Wang, Jihua; Wang, Wei

2015-01-01

How RNA sequences fold to specific tertiary structures is one of the key problems for understanding their dynamics and functions. Here, we study the folding process of an H-type RNA pseudoknot by performing a large-scale all-atom MD simulation and bias-exchange metadynamics. The folding free energy landscapes are obtained and several folding intermediates are identified. It is suggested that the folding occurs via multiple mechanisms, including a step-wise mechanism starting either from the first helix or the second, and a cooperative mechanism with both helices forming simultaneously. Despite of the multiple mechanism nature, the ensemble folding kinetics estimated from a Markov state model is single-exponential. It is also found that the correlation between folding and binding of metal ions is significant, and the bound ions mediate long-range interactions in the intermediate structures. Non-native interactions are found to be dominant in the unfolded state and also present in some intermediates, possibly hinder the folding process of the RNA. PMID:26030098

Neutron Reflectometry and Small Angle Neutron Scattering of ABC Miktoarm Terpolymer Thin-Films

NASA Astrophysics Data System (ADS)

Arras, Matthias M. L.; Wang, Weiyu; Mahalik, Jyoti P.; Hong, Kunlun; Sumpter, Bobby G.; Smith, Gregory S.; Chernyy, Sergey; Kim, Hyeyoung; Russell, Thomas P.

Due to the constraint of the junction point in miktoarm terpolymers, where three chains meet, ABC miktoarm terpolymers are promising to obtain nanostructured, long-range ordered materials. We present details of the thin-film structure of ABC miktoarm terpolymers in the poly(styrene), poly(isoprene), poly(2-vinylpyridine) (PS-PI-P2VP) system, investigated by neutron reflectometry and small angle neutron scattering. To this end, we synthesized partially deuterated versions of the PS-PI-P2VP and investigated annealed samples, spin-coated to various thicknesses of the bulk repeat period. Furthermore, we investigated the structural change upon selective blending with homopolymers or fullerenes. We find that thin-film constraints on the morphology can vanish after only twice the repetition period. In addition, it is indicated that nanoparticles improve the ordering in these systems, however, this seems to be not necessarily true for homopolymer blending. This research used resources at the Spallation Neutron Source, a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory.

Long-wavelength stimulated emission and carrier lifetimes in HgCdTe-based waveguide structures with quantum wells

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rumyantsev, V. V., E-mail: rumyantsev@ipm.sci-nnov.ru; Fadeev, M. A.; Morozov, S. V.

2016-12-15

The interband photoconductivity and photoluminescence in narrow-gap HgCdTe-based waveguide structures with quantum wells (QWs) (designed for long-wavelength stimulated emission under optical pumping) are investigated. The photoconductivity relaxation times in n-type structures reach several microseconds, due to which stimulated emission at a wavelength of 10.2 μm occurs at a low threshold pump intensity (~100 W/cm{sup 2}) at 20 K. In the p-type structures obtained by annealing (to increase the mercury vacancy concentration), even spontaneous emission from the QWs is not detected because of a dramatic decrease in the carrier lifetime with respect to Shockley–Read–Hall nonradiative recombination.

A reference electrode based on polyvinyl butyral (PVB) polymer for decentralized chemical measurements.

PubMed

Guinovart, Tomàs; Crespo, Gastón A; Rius, F Xavier; Andrade, Francisco J

2014-04-22

A new solid-state reference electrode using a polymeric membrane of polyvinyl butyral (PVB), Ag/AgCl and NaCl to be used in decentralized chemical measurements is presented. The electrode is made by drop-casting the membrane cocktail onto a glassy carbon (GC) substrate. A stable potential (less than 1 mV dec(-1)) over a wide range of concentrations for the several chemical species tested is obtained. No significant influence to changes in redox potential, light and pH are observed. The response of this novel electrode shows good correlation when compared with a conventional double-junction reference electrode. Also good long-term stability (90±33 μV/h) and a lifetime of approximately 4 months are obtained. Aspects related to the working mechanisms are discussed. Atomic Force Microscopy (AFM) studies reveal the presence of nanopores and channels on the surface, and electrochemical impedance spectroscopy (EIS) of optimized electrodes show low bulk resistances, usually in the kΩ range, suggesting that a nanoporous polymeric structure is formed in the interface with the solution. Future applications of this electrode as a disposable device for decentralized measurements are discussed. Examples of the utilization on wearable substrates (tattoos, fabrics, etc) are provided. Copyright © 2014 Elsevier B.V. All rights reserved.

Analysis of vestibular-balance symptoms according to symptom duration: dimensionality of the Vertigo Symptom Scale-short form.

PubMed

Kondo, Masaki; Kiyomizu, Kensuke; Goto, Fumiyuki; Kitahara, Tadashi; Imai, Takao; Hashimoto, Makoto; Shimogori, Hiroaki; Ikezono, Tetsuo; Nakayama, Meiho; Watanabe, Norio; Akechi, Tatsuo

2015-01-22

Dizziness or vertigo is associated with both vestibular-balance and psychological factors. A common assessment tool is the Vertigo Symptom Scale (VSS) -short form, which has two subscales: vestibular-balance and autonomic-anxiety. Despite frequent use, the factor structure of the VSS-short form has yet to be confirmed. Here, we clarified the factor structure of the VSS-short form, and assessed the validity and reliability of the Japanese version of this tool. We conducted a cross-sectional, multicenter, psychometric evaluation of patients with non-central dizziness or vertigo persisting for longer than 1 month. Participants completed the VSS-short form, the Dizziness Handicap Inventory, and the Hospital Anxiety and Depression Scale. They also completed the VSS-short form a second time 1-3 days later. The questionnaire was translated into Japanese and cross-culturally adapted. We conducted a confirmatory factor analysis followed by an exploratory factor analysis. Convergent and discriminant validity, internal consistency, and test-retest reliability were evaluated. The total sample and retest sample consisted of 159 and 79 participants, respectively. Model-fitting for a two-subscale structure in a confirmatory factor analysis was poor. An exploratory factor analysis produced a three-factor structure: long-duration vestibular-balance symptoms, short-duration vestibular-balance symptoms, and autonomic-anxiety symptoms. Regarding convergent and discriminant validity, all hypotheses were clearly supported. We obtained high Cronbach's α coefficients for the total score and subscales, ranging from 0.758 to 0.866. Total score and subscale interclass correlation coefficients for test-retest reliability were acceptable, ranging from 0.867 to 0.897. The VSS-short form has a three-factor structure that was cross-culturally well-matched with previous data from the VSS-long version. Thus, it was suggested that vestibular-balance symptoms can be analyzed separately according to symptom duration, which may reflect pathophysiological factors. The VSS-short form can be used to evaluate vestibular-balance symptoms and autonomic-anxiety symptoms, as well as the duration of vestibular-balance symptoms. Further research using the VSS-short form should be required in other languages and populations.

Nonequilibrium Phase Precursors during a Photoexcited Insulator-to-Metal Transition in V2O3

NASA Astrophysics Data System (ADS)

Singer, Andrej; Ramirez, Juan Gabriel; Valmianski, Ilya; Cela, Devin; Hua, Nelson; Kukreja, Roopali; Wingert, James; Kovalchuk, Olesya; Glownia, James M.; Sikorski, Marcin; Chollet, Matthieu; Holt, Martin; Schuller, Ivan K.; Shpyrko, Oleg G.

2018-05-01

Here, we photoinduce and directly observe with x-ray scattering an ultrafast enhancement of the structural long-range order in the archetypal Mott system V2O3 . Despite the ultrafast increase in crystal symmetry, the change of unit cell volume occurs an order of magnitude slower and coincides with the insulator-to-metal transition. The decoupling between the two structural responses in the time domain highlights the existence of a transient photoinduced precursor phase, which is distinct from the two structural phases present in equilibrium. X-ray nanoscopy reveals that acoustic phonons trapped in nanoscale twin domains govern the dynamics of the ultrafast transition into the precursor phase, while nucleation and growth of metallic domains dictate the duration of the slower transition into the metallic phase. The enhancement of the long-range order before completion of the electronic transition demonstrates the critical role the nonequilibrium structural phases play during electronic phase transitions in correlated electrons systems.

R-matrix-valued Lax pairs and long-range spin chains

NASA Astrophysics Data System (ADS)

Sechin, I.; Zotov, A.

2018-06-01

In this paper we discuss R-matrix-valued Lax pairs for slN Calogero-Moser model and their relation to integrable quantum long-range spin chains of the Haldane-Shastry-Inozemtsev type. First, we construct the R-matrix-valued Lax pairs for the third flow of the classical Calogero-Moser model. Then we notice that the scalar parts (in the auxiliary space) of the M-matrices corresponding to the second and third flows have form of special spin exchange operators. The freezing trick restricts them to quantum Hamiltonians of long-range spin chains. We show that for a special choice of the R-matrix these Hamiltonians reproduce those for the Inozemtsev chain. In the general case related to the Baxter's elliptic R-matrix we obtain a natural anisotropic extension of the Inozemtsev chain. Commutativity of the Hamiltonians is verified numerically. Trigonometric limits lead to the Haldane-Shastry chains and their anisotropic generalizations.

Specific 13C labeling of leucine, valine and isoleucine methyl groups for unambiguous detection of long-range restraints in protein solid-state NMR studies

NASA Astrophysics Data System (ADS)

Fasshuber, Hannes Klaus; Demers, Jean-Philippe; Chevelkov, Veniamin; Giller, Karin; Becker, Stefan; Lange, Adam

2015-03-01

Here we present an isotopic labeling strategy to easily obtain unambiguous long-range distance restraints in protein solid-state NMR studies. The method is based on the inclusion of two biosynthetic precursors in the bacterial growth medium, α-ketoisovalerate and α-ketobutyrate, leading to the production of leucine, valine and isoleucine residues that are exclusively 13C labeled on methyl groups. The resulting spectral simplification facilitates the collection of distance restraints, the verification of carbon chemical shift assignments and the measurement of methyl group dynamics. This approach is demonstrated on the type-three secretion system needle of Shigella flexneri, where 49 methyl-methyl and methyl-nitrogen distance restraints including 10 unambiguous long-range distance restraints could be collected. By combining this labeling scheme with ultra-fast MAS and proton detection, the assignment of methyl proton chemical shifts was achieved.

From Binding-Induced Dynamic Effects in SH3 Structures to Evolutionary Conserved Sectors.

PubMed

Zafra Ruano, Ana; Cilia, Elisa; Couceiro, José R; Ruiz Sanz, Javier; Schymkowitz, Joost; Rousseau, Frederic; Luque, Irene; Lenaerts, Tom

2016-05-01

Src Homology 3 domains are ubiquitous small interaction modules known to act as docking sites and regulatory elements in a wide range of proteins. Prior experimental NMR work on the SH3 domain of Src showed that ligand binding induces long-range dynamic changes consistent with an induced fit mechanism. The identification of the residues that participate in this mechanism produces a chart that allows for the exploration of the regulatory role of such domains in the activity of the encompassing protein. Here we show that a computational approach focusing on the changes in side chain dynamics through ligand binding identifies equivalent long-range effects in the Src SH3 domain. Mutation of a subset of the predicted residues elicits long-range effects on the binding energetics, emphasizing the relevance of these positions in the definition of intramolecular cooperative networks of signal transduction in this domain. We find further support for this mechanism through the analysis of seven other publically available SH3 domain structures of which the sequences represent diverse SH3 classes. By comparing the eight predictions, we find that, in addition to a dynamic pathway that is relatively conserved throughout all SH3 domains, there are dynamic aspects specific to each domain and homologous subgroups. Our work shows for the first time from a structural perspective, which transduction mechanisms are common between a subset of closely related and distal SH3 domains, while at the same time highlighting the differences in signal transduction that make each family member unique. These results resolve the missing link between structural predictions of dynamic changes and the domain sectors recently identified for SH3 domains through sequence analysis.

From Binding-Induced Dynamic Effects in SH3 Structures to Evolutionary Conserved Sectors

PubMed Central

Ruiz Sanz, Javier; Schymkowitz, Joost; Rousseau, Frederic

2016-01-01

Src Homology 3 domains are ubiquitous small interaction modules known to act as docking sites and regulatory elements in a wide range of proteins. Prior experimental NMR work on the SH3 domain of Src showed that ligand binding induces long-range dynamic changes consistent with an induced fit mechanism. The identification of the residues that participate in this mechanism produces a chart that allows for the exploration of the regulatory role of such domains in the activity of the encompassing protein. Here we show that a computational approach focusing on the changes in side chain dynamics through ligand binding identifies equivalent long-range effects in the Src SH3 domain. Mutation of a subset of the predicted residues elicits long-range effects on the binding energetics, emphasizing the relevance of these positions in the definition of intramolecular cooperative networks of signal transduction in this domain. We find further support for this mechanism through the analysis of seven other publically available SH3 domain structures of which the sequences represent diverse SH3 classes. By comparing the eight predictions, we find that, in addition to a dynamic pathway that is relatively conserved throughout all SH3 domains, there are dynamic aspects specific to each domain and homologous subgroups. Our work shows for the first time from a structural perspective, which transduction mechanisms are common between a subset of closely related and distal SH3 domains, while at the same time highlighting the differences in signal transduction that make each family member unique. These results resolve the missing link between structural predictions of dynamic changes and the domain sectors recently identified for SH3 domains through sequence analysis. PMID:27213566

Exploring interface morphology of a deeply buried layer in periodic multilayer

DOE Office of Scientific and Technical Information (OSTI.GOV)

Das, Gangadhar; Srivastava, A. K.; Tiwari, M. K., E-mail: mktiwari@rrcat.gov.in

2016-06-27

Long-term durability of a thin film device is strongly correlated with the nature of interface structure associated between different constituent layers. Synthetic periodic multilayer structures are primarily employed as artificial X-ray Bragg reflectors in many applications, and their reflection efficiency is predominantly dictated by the nature of the buried interfaces between the different layers. Herein, we demonstrate the applicability of the combined analysis approach of the X-ray reflectivity and grazing incidence X-ray fluorescence measurements for the reliable and precise determination of a buried interface structure inside periodic X-ray multilayer structures. X-ray standing wave field (XSW) generated under Bragg reflection conditionmore » is used to probe the different constituent layers of the W- B{sub 4}C multilayer structure at 10 keV and 12 keV incident X-ray energies. Our results show that the XSW assisted fluorescence measurements are markedly sensitive to the location and interface morphology of a buried layer structure inside a periodic multilayer structure. The cross sectional transmission electron microscopy results obtained on the W-B{sub 4}C multilayer structure provide a deeper look on the overall reliability and accuracy of the XSW method. The method described here would also be applicable for nondestructive characterization of a wide range of thin film based semiconductor and optical devices.« less

Thermal effects on the structural properties of tungsten oxide nanoparticles

NASA Astrophysics Data System (ADS)

Yang, Tsung-Yeh; Wu, Chung-Yi; Tsai, Meng-Hung; Lin, Hong-Ming; Tsai, Wen-Li; Hwu, Yeukuang

2004-06-01

Tungsten oxide nanoparticles are prepared by evaporating and oxidizing the tungsten boat in helium and oxygen atmosphere and then quenched to the liquid nitrogen temperature. The as-prepared tungsten oxide nanoparticles are porous-free with uniform size. The morphology and particle size distribution of the as-prepared and after sinter treatments tungsten oxide nanoparticles are revealed by TEM and AFM. The long-range order of these nanoparticles can be examined by X-ray diffraction technique. The as-prepared nanoparticles exhibit a mixture structure of monoclinic and hexagonal crystals. Preliminary X-ray diffraction results indicate that the hexagonal structure is transformed to monoclinic structure after annealing to above 600°C. In order to better distinguish the structural properties of the tungsten oxide (WO3- x) nanoparticles before and after annealing, the X-ray absorption spectrum technique is utilized; thus, the detailed local atomic arrangement of oxygen and/or tungsten can be determined. According to the XAS result, the shape of the W L3-edge undergoes no considerable changes. This infers that structural transformation of tungsten oxide nanoparticle may be caused by the migration of oxygen after sintering. From the O K-edge of absorption spectrum, it suggests that a mixture phase structure is obtained when sintered below 300°C. And this result indicates that heat treatment to approximately 600°C produces a stable structure of a monoclinic crystal of WO3.

Cascaded bidirectional recurrent neural networks for protein secondary structure prediction.

PubMed

Chen, Jinmiao; Chaudhari, Narendra

2007-01-01

Protein secondary structure (PSS) prediction is an important topic in bioinformatics. Our study on a large set of non-homologous proteins shows that long-range interactions commonly exist and negatively affect PSS prediction. Besides, we also reveal strong correlations between secondary structure (SS) elements. In order to take into account the long-range interactions and SS-SS correlations, we propose a novel prediction system based on cascaded bidirectional recurrent neural network (BRNN). We compare the cascaded BRNN against another two BRNN architectures, namely the original BRNN architecture used for speech recognition as well as Pollastri's BRNN that was proposed for PSS prediction. Our cascaded BRNN achieves an overall three state accuracy Q3 of 74.38\\%, and reaches a high Segment OVerlap (SOV) of 66.0455. It outperforms the original BRNN and Pollastri's BRNN in both Q3 and SOV. Specifically, it improves the SOV score by 4-6%.

Multi-scale integration and predictability in resting state brain activity

PubMed Central

Kolchinsky, Artemy; van den Heuvel, Martijn P.; Griffa, Alessandra; Hagmann, Patric; Rocha, Luis M.; Sporns, Olaf; Goñi, Joaquín

2014-01-01

The human brain displays heterogeneous organization in both structure and function. Here we develop a method to characterize brain regions and networks in terms of information-theoretic measures. We look at how these measures scale when larger spatial regions as well as larger connectome sub-networks are considered. This framework is applied to human brain fMRI recordings of resting-state activity and DSI-inferred structural connectivity. We find that strong functional coupling across large spatial distances distinguishes functional hubs from unimodal low-level areas, and that this long-range functional coupling correlates with structural long-range efficiency on the connectome. We also find a set of connectome regions that are both internally integrated and coupled to the rest of the brain, and which resemble previously reported resting-state networks. Finally, we argue that information-theoretic measures are useful for characterizing the functional organization of the brain at multiple scales. PMID:25104933

SIRAH: a structurally unbiased coarse-grained force field for proteins with aqueous solvation and long-range electrostatics.

PubMed

Darré, Leonardo; Machado, Matías Rodrigo; Brandner, Astrid Febe; González, Humberto Carlos; Ferreira, Sebastián; Pantano, Sergio

2015-02-10

Modeling of macromolecular structures and interactions represents an important challenge for computational biology, involving different time and length scales. However, this task can be facilitated through the use of coarse-grained (CG) models, which reduce the number of degrees of freedom and allow efficient exploration of complex conformational spaces. This article presents a new CG protein model named SIRAH, developed to work with explicit solvent and to capture sequence, temperature, and ionic strength effects in a topologically unbiased manner. SIRAH is implemented in GROMACS, and interactions are calculated using a standard pairwise Hamiltonian for classical molecular dynamics simulations. We present a set of simulations that test the capability of SIRAH to produce a qualitatively correct solvation on different amino acids, hydrophilic/hydrophobic interactions, and long-range electrostatic recognition leading to spontaneous association of unstructured peptides and stable structures of single polypeptides and protein-protein complexes.

Atomic Scale Medium Range Order and Relaxation Dynamics in Metallic Glass

NASA Astrophysics Data System (ADS)

Zhang, Pei

We studied the atomic scale structure of bulk metallic glass (BMG) with the combination of fluctuation electron microscopy (FEM) and hybrid reverse Monte Carlo (HRMC) simulation. Medium range order (MRO), which occupies the length scale between short range order (SRO) and long-range order, plays an important role on the properties of metallic glass, but the characterization of MRO in experiment is difficult because conventional techniques are not sensitive to the structure at MRO scale. Compared with the X-ray and neutron which can measure SRO by two-body correlation functions, FEM is an effective way to detect MRO structure through three and four-body correlation functions, providing information about the size, distribution, and internal structure of MRO combing HRMC modeling. Thickness estimation is necessary in FEM experiment and HRMC calculation, so in Chapter 3, we measured the elastic and inelastic mean free paths of metallic glass alloys based on focused ion beam prepared thin samples with measured thickness gradients. We developed a model based on the Wentzel atomic model to predict the elastic mean free path for other amorphous materials. In Chapter 4, we studied the correlation of MRO and glass forming ability ZrCuAl alloy. Results from Variable resolution fluctuation microscopy show that in Zr50Cu35Al15 the crystal-like clusters shrink but become more ordered, while icosahedral-like clusters grow. Compared with Zr50Cu45Al5, Zr50Cu35Al15 with poorer glass forming ability exhibits more stable crystal-like structure under annealing, indicating that destabilizing crystal-like structures is important to achieve better glass forming ability in this alloy. In Chapter 5, we studied the crystallization and MRO structural in deformed and quenched Ni60Nb40 metallic glass. The deformed Ni60Nb40 contains fewer icosahedral-like Voronoi clusters and more crystal-like and bcc-like Voronoi clusters. The crystal-like and bcc-like medium range order clusters may be the structural origin for its lower crystallization temperature compared with quenched alloy. Dynamics heterogeneity is proposed to be the microscopic origin of the dynamic nature of glass transition. Some experimental evidence and simulation have indicated that different regions of materials indeed relax at fast or slow rate. However, the spatial distribution of relaxation time visualized from the experiment as the direct evidence of heterogeneous dynamics is still challenging. We proposed to measure the structural dynamics of supercooled metallic glasses with electron correlation microscopy (ECM) technique at the nanometer scale. ECM was developed as a way to measure structural relaxation times of liquids with nanometer-scale spatial resolution using the coherent electron scattering equivalent of photon correlation spectroscopy. In chapter 6, we studied the experimental requirements of ECM to obtain reliable results. For example, the trajectory length must be at least 40 times the relaxation time to obtain a well-converged g2( t), and the time per frame must be less than 0.1 time the relaxation time to obtain sufficient sampling. ECM experiment was firstly realized in scanning transmission electron microscopy (STEM) mode and applied to measure the structural relaxation time of Pd based metallic glass. In order to overcome the drift problem and capture the spatial information, we developed ECM experiment in dark field (DF) mode. In Chapter 7, through DF-ECM, we visualized the spatially heterogeneous dynamics by in-situ heating Pt57.5Cu14.7Ni 5.3P22.5 nanowire into supercooled liquid state, and quantify the size of the heterogeneity by four-point correlation function. The thickness effect and temporal evolution of the heterogeneous domain were also discussed. Additionally, a fast near-surface dynamics was discovered, providing an effective mechanism for surface crystallization of liquids by homogeneous nucleation.

Octacyanoniobate(IV)-based molecular magnets revealing 3D long-range order

NASA Astrophysics Data System (ADS)

Pełka, R.; Pinkowicz, D.; Drath, O.; Bałanda, M.; Rams, M.; Majcher, A.; Nitek, W.; Sieklucka, B.

2011-07-01

Isostructural series of chemical formula {[MII(pirazol)4]2[NbIV(CN)8]· 4H2O}n (MII = Mn (1), Fe (2), Co (3), Ni (4)) has been obtained by the self-assembly technique. Its unique crystallographic structure consists in the formation of a 3D extended network of magnetic centers braced by geometrically identical cyanido bridges. Magnetic measurements reveal the transitions to the 3D order at temperatures 23.7, 8.3, 5.9, 13.4 K for 1, 2, 3, and 4, respectively. The character of order is demonstrated to be ferrimagnetic for 1 and 2 and ferromagnetic for 3 and 4. The mean-field approach is used to determine the corresponding exchange coupling constants. The observed interactions are discussed within the magnetic orbital model.

Probabilistic seismic hazard analysis for a nuclear power plant site in southeast Brazil

NASA Astrophysics Data System (ADS)

de Almeida, Andréia Abreu Diniz; Assumpção, Marcelo; Bommer, Julian J.; Drouet, Stéphane; Riccomini, Claudio; Prates, Carlos L. M.

2018-05-01

A site-specific probabilistic seismic hazard analysis (PSHA) has been performed for the only nuclear power plant site in Brazil, located 130 km southwest of Rio de Janeiro at Angra dos Reis. Logic trees were developed for both the seismic source characterisation and ground-motion characterisation models, in both cases seeking to capture the appreciable ranges of epistemic uncertainty with relatively few branches. This logic-tree structure allowed the hazard calculations to be performed efficiently while obtaining results that reflect the inevitable uncertainty in long-term seismic hazard assessment in this tectonically stable region. An innovative feature of the study is an additional seismic source zone added to capture the potential contributions of characteristics earthquake associated with geological faults in the region surrounding the coastal site.

On the wrong inference of long-range correlations in climate data; the case of the solar and volcanic forcing over the Tropical Pacific

NASA Astrophysics Data System (ADS)

Varotsos, Costas A.; Efstathiou, Maria N.

2017-05-01

A substantial weakness of several climate studies on long-range dependence is the conclusion of long-term memory of the climate conditions, without considering it necessary to establish the power-law scaling and to reject a simple exponential decay of the autocorrelation function. We herewith show one paradigmatic case, where a strong long-range dependence could be wrongly inferred from incomplete data analysis. We firstly apply the DFA method on the solar and volcanic forcing time series over the tropical Pacific, during the past 1000 years and the results obtained show that a statistically significant straight line fit to the fluctuation function in a log-log representation is revealed with slope higher than 0.5, which wrongly may be assumed as an indication of persistent long-range correlations in the time series. We argue that the long-range dependence cannot be concluded just from this straight line fit, but it requires the fulfilment of the two additional prerequisites i.e. reject the exponential decay of the autocorrelation function and establish the power-law scaling. In fact, the investigation of the validity of these prerequisites showed that the DFA exponent higher than 0.5 does not justify the existence of persistent long-range correlations in the temporal evolution of the solar and volcanic forcing during last millennium. In other words, we show that empirical analyses, based on these two prerequisites must not be considered as panacea for a direct proof of scaling, but only as evidence that the scaling hypothesis is plausible. We also discuss the scaling behaviour of solar and volcanic forcing data based on the Haar tool, which recently proved its ability to reliably detect the existence of the scaling effect in climate series.

Sorption cryogenic refrigeration - Status and future

NASA Technical Reports Server (NTRS)

Jones, Jack A.

1988-01-01

The operation principles of sorption cryogenic refrigeration are discussed. Sorption refrigerators have virtually no wear-related moving parts, have negligible vibration, and offer extremely long life (at least ten years), making it possible to obtain efficient, long life and low vibration cooling to as low as 7 K for cryogenic sensors. The physisorption and chemisorption systems recommended for various cooling ranges down to 7 K are described in detail. For long-life cooling at 4-5 K temperatures, a hybrid chemisorption-mechanical refrigeration system is recommended.

NONLINEAR AND FIBER OPTICS: Phase locking of a laser array in the case of different types of multibeam intracavity interaction in nonlinear media

NASA Astrophysics Data System (ADS)

Bel'dyugin, Igor'M.; Alimin, D. D.; Zolotarev, M. V.

1991-03-01

A theoretical investigation is made of the phase locking of a laser array in the case of different types of multibeam intracavity interaction in nonlinear media. The conditions are found under which a long-range coupling of the "all with all" type is established between the lasers and also when only the nearest neighbors interact (short-range coupling). The influence of the number of lasers, frequency offsets of their resonators, and of the coupling coefficients on the phase-locking band is considered. Expressions are obtained for determination of the threshold values of the gain and of the frequency characteristics of cophasal and noncophasal operation of a laser array under long-range and short-range coupling conditions. A study is made of the influence of the parameters of a resonantly absorbing medium on phase locking of a set of lasers and it is shown that in the case of the optimal long-range coupling the phase-locking band is independent of the number of lasers.

Colloidal attraction induced by a temperature gradient.

PubMed

Di Leonardo, R; Ianni, F; Ruocco, G

2009-04-21

Colloidal crystals are of extreme importance for applied research and for fundamental studies in statistical mechanics. Long-range attractive interactions, such as capillary forces, can drive the spontaneous assembly of such mesoscopic ordered structures. However, long-range attractive forces are very rare in the colloidal realm. Here we report a novel strong, long-ranged attraction induced by a thermal gradient in the presence of a wall. By switching the thermal gradient on and off, we can rapidly and reversibly form stable hexagonal 2D crystals. We show that the observed attraction is hydrodynamic in nature and arises from thermally induced slip flow on particle surfaces. We used optical tweezers to measure the force law directly and compare it to an analytical prediction based on Stokes flow driven by Marangoni-like forces.

First-principles supercell calculations of small polarons with proper account for long-range polarization effects

NASA Astrophysics Data System (ADS)

Kokott, Sebastian; Levchenko, Sergey V.; Rinke, Patrick; Scheffler, Matthias

2018-03-01

We present a density functional theory (DFT) based supercell approach for modeling small polarons with proper account for the long-range elastic response of the material. Our analysis of the supercell dependence of the polaron properties (e.g., atomic structure, binding energy, and the polaron level) reveals long-range electrostatic effects and the electron–phonon (el–ph) interaction as the two main contributors. We develop a correction scheme for DFT polaron calculations that significantly reduces the dependence of polaron properties on the DFT exchange-correlation functional and the size of the supercell in the limit of strong el–ph coupling. Using our correction approach, we present accurate all-electron full-potential DFT results for small polarons in rocksalt MgO and rutile TiO2.

Roles of chromatin insulator proteins in higher-order chromatin organization and transcription regulation

PubMed Central

Vogelmann, Jutta; Valeri, Alessandro; Guillou, Emmanuelle; Cuvier, Olivier; Nollmann, Marcelo

2013-01-01

Eukaryotic chromosomes are condensed into several hierarchical levels of complexity: DNA is wrapped around core histones to form nucleosomes, nucleosomes form a higher-order structure called chromatin, and chromatin is subsequently compartmentalized in part by the combination of multiple specific or unspecific long-range contacts. The conformation of chromatin at these three levels greatly influences DNA metabolism and transcription. One class of chromatin regulatory proteins called insulator factors may organize chromatin both locally, by setting up barriers between heterochromatin and euchromatin, and globally by establishing platforms for long-range interactions. Here, we review recent data revealing a global role of insulator proteins in the regulation of transcription through the formation of clusters of long-range interactions that impact different levels of chromatin organization. PMID:21983085

Possible biomechanical origins of the long-range correlations in stride intervals of walking

NASA Astrophysics Data System (ADS)

Gates, Deanna H.; Su, Jimmy L.; Dingwell, Jonathan B.

2007-07-01

When humans walk, the time duration of each stride varies from one stride to the next. These temporal fluctuations exhibit long-range correlations. It has been suggested that these correlations stem from higher nervous system centers in the brain that control gait cycle timing. Existing proposed models of this phenomenon have focused on neurophysiological mechanisms that might give rise to these long-range correlations, and generally ignored potential alternative mechanical explanations. We hypothesized that a simple mechanical system could also generate similar long-range correlations in stride times. We modified a very simple passive dynamic model of bipedal walking to incorporate forward propulsion through an impulsive force applied to the trailing leg at each push-off. Push-off forces were varied from step to step by incorporating both “sensory” and “motor” noise terms that were regulated by a simple proportional feedback controller. We generated 400 simulations of walking, with different combinations of sensory noise, motor noise, and feedback gain. The stride time data from each simulation were analyzed using detrended fluctuation analysis to compute a scaling exponent, α. This exponent quantified how each stride interval was correlated with previous and subsequent stride intervals over different time scales. For different variations of the noise terms and feedback gain, we obtained short-range correlations (α<0.5), uncorrelated time series (α=0.5), long-range correlations (0.5<α<1.0), or Brownian motion (α>1.0). Our results indicate that a simple biomechanical model of walking can generate long-range correlations and thus perhaps these correlations are not a complex result of higher level neuronal control, as has been previously suggested.

Markov Dynamics as a Zooming Lens for Multiscale Community Detection: Non Clique-Like Communities and the Field-of-View Limit

PubMed Central

Schaub, Michael T.; Delvenne, Jean-Charles; Yaliraki, Sophia N.; Barahona, Mauricio

2012-01-01

In recent years, there has been a surge of interest in community detection algorithms for complex networks. A variety of computational heuristics, some with a long history, have been proposed for the identification of communities or, alternatively, of good graph partitions. In most cases, the algorithms maximize a particular objective function, thereby finding the ‘right’ split into communities. Although a thorough comparison of algorithms is still lacking, there has been an effort to design benchmarks, i.e., random graph models with known community structure against which algorithms can be evaluated. However, popular community detection methods and benchmarks normally assume an implicit notion of community based on clique-like subgraphs, a form of community structure that is not always characteristic of real networks. Specifically, networks that emerge from geometric constraints can have natural non clique-like substructures with large effective diameters, which can be interpreted as long-range communities. In this work, we show that long-range communities escape detection by popular methods, which are blinded by a restricted ‘field-of-view’ limit, an intrinsic upper scale on the communities they can detect. The field-of-view limit means that long-range communities tend to be overpartitioned. We show how by adopting a dynamical perspective towards community detection [1], [2], in which the evolution of a Markov process on the graph is used as a zooming lens over the structure of the network at all scales, one can detect both clique- or non clique-like communities without imposing an upper scale to the detection. Consequently, the performance of algorithms on inherently low-diameter, clique-like benchmarks may not always be indicative of equally good results in real networks with local, sparser connectivity. We illustrate our ideas with constructive examples and through the analysis of real-world networks from imaging, protein structures and the power grid, where a multiscale structure of non clique-like communities is revealed. PMID:22384178

Thermal convection as a possible mechanism for the origin of polygonal structures on Pluto's surface

NASA Astrophysics Data System (ADS)

Vilella, Kenny; Deschamps, Frédéric

2017-05-01

High-resolution pictures of Pluto's surface obtained by the New Horizons spacecraft revealed, among other surface features, a large nitrogen ice glacier informally named Sputnik Planitia. The surface of this glacier is separated into a network of polygonal cells with a wavelength of ˜20-40 km. This network is similar to the convective patterns obtained under certain conditions by laboratory experiments, suggesting that it is the surface expression of thermal convection. Here we investigate the surface planform obtained for different convective systems in 3-D Cartesian geometry with different modes of heating and rheologies. We find that bottom heated systems, as assumed by previous studies, do not produce surface planforms consistent with the observed pattern. Alternatively, for a certain range of Rayleigh-Roberts number, RaH, a volumetrically heated system produces a surface planform similar to this pattern. We then combine scaling laws with values of RaH within its possible range to establish relationships between the critical parameters of Sputnik Planitia. In particular, our calculations indicate that the glacier thickness and the surface heat flux are in the ranges 2-10 km and 0.1-10 mW m-2, respectively. However, a difficulty is to identify a proper source of internal heating. We propose that the long-term variations of surface temperature caused by variations in Pluto's orbit over millions of years produces secular cooling equivalent to internal heating. We find that this source of heating is sufficient to trigger thermal convection, but additional investigations are needed to determine under which conditions it can produce surface patterns similar to those of Sputnik Planitia.

Self-assembly of conjugated oligomers and polymers at the interface: structure and properties.

PubMed

Xu, Lirong; Yang, Liu; Lei, Shengbin

2012-08-07

In this review, we give a brief account on the recent scanning tunneling microscopy investigation of interfacial structures and properties of π-conjugated semiconducting oligomers and polymers, either at the solid-air (including solid-vacuum) or at the solid-liquid interface. The structural aspects of the self-assembly of both oligomers and polymers are highlighted. Conjugated oligomers can form well ordered supramolecular assemblies either at the air-solid or liquid-solid interface, thanks to the relatively high mobility and structural uniformity in comparison with polymers. The backbone structure, substitution of side chains and functional groups can affect the assembling behavior significantly, which offers the opportunity to tune the supramolecular structure of these conjugated oligomers at the interface. For conjugated polymers, the large molecular weight limits the mobility on the surface and the distribution in size also prevents the formation of long range ordered supramolecular assembly. The submolecular resolution obtained on the assembling monolayers enables a detailed investigation of the chain folding at the interface, both the structural details and the effect on electronic properties. Besides the ability in studying the assembling structures at the interfaces, STM also provides a reasonable way to evaluate the distribution of the molecular weight of conjugated polymers by statistic of the contour length of the adsorbed polymer chains. Both conjugated oligomers and polymers can form composite assemblies with other materials. The ordered assembly of oligomers can act as a template to controllably disperse other molecules such as coronene or fullerene. These investigations open a new avenue to fine tune the assembling structure at the interface and in turn the properties of the composite materials. To summarize scanning tunneling microscopy has demonstrated its surprising ability in the investigation of the assembling structures and properties of conjugated oligomers and polymers. The information obtained could benefit the understanding of the elements affecting the film morphology and helps the optimization of device performance.

Laser range profiling for small target recognition

NASA Astrophysics Data System (ADS)

Steinvall, Ove; Tulldahl, Michael

2017-03-01

Long range identification (ID) or ID at closer range of small targets has its limitations in imaging due to the demand for very high-transverse sensor resolution. This is, therefore, a motivation to look for one-dimensional laser techniques for target ID. These include laser vibrometry and laser range profiling. Laser vibrometry can give good results, but is not always robust as it is sensitive to certain vibrating parts on the target being in the field of view. Laser range profiling is attractive because the maximum range can be substantial, especially for a small laser beam width. A range profiler can also be used in a scanning mode to detect targets within a certain sector. The same laser can also be used for active imaging when the target comes closer and is angularly resolved. Our laser range profiler is based on a laser with a pulse width of 6 ns (full width half maximum). This paper will show both experimental and simulated results for laser range profiling of small boats out to a 6 to 7-km range and a unmanned arrial vehicle (UAV) mockup at close range (1.3 km). The naval experiments took place in the Baltic Sea using many other active and passive electro-optical sensors in addition to the profiling system. The UAV experiments showed the need for a high-range resolution, thus we used a photon counting system in addition to the more conventional profiler used in the naval experiments. This paper shows the influence of target pose and range resolution on the capability of classification. The typical resolution (in our case 0.7 m) obtainable with a conventional range finder type of sensor can be used for large target classification with a depth structure over 5 to 10 m or more, but for smaller targets such as a UAV a high resolution (in our case 7.5 mm) is needed to reveal depth structures and surface shapes. This paper also shows the need for 3-D target information to build libraries for comparison of measured and simulated range profiles. At closer ranges, full 3-D images should be preferable.

Long Valley caldera and the UCERF depiction of Sierra Nevada range-front faults

USGS Publications Warehouse

Hill, David P.; Montgomery-Brown, Emily K.

2015-01-01

Long Valley caldera lies within a left-stepping offset in the north-northwest-striking Sierra Nevada range-front normal faults with the Hilton Creek fault to the south and Hartley Springs fault to the north. Both Uniform California Earthquake Rupture Forecast (UCERF) 2 and its update, UCERF3, depict slip on these major range-front normal faults as extending well into the caldera, with significant normal slip on overlapping, subparallel segments separated by ∼10  km. This depiction is countered by (1) geologic evidence that normal faulting within the caldera consists of a series of graben structures associated with postcaldera magmatism (intrusion and tumescence) and not systematic down-to-the-east displacements consistent with distributed range-front faulting and (2) the lack of kinematic evidence for an evolving, postcaldera relay ramp structure between overlapping strands of the two range-front normal faults. The modifications to the UCERF depiction described here reduce the predicted shaking intensity within the caldera, and they are in accord with the tectonic influence that underlapped offset range-front faults have on seismicity patterns within the caldera associated with ongoing volcanic unrest.

A new DFT approach to model small polarons in oxides with proper account for long-range polarization

NASA Astrophysics Data System (ADS)

Kokott, Sebastian; Levchenko, Sergey V.; Scheffler, Matthias; Theory Department Team

In this work, we address two important challenges in the DFT description of small polarons (excess charges localized within one unit cell): sensitivity to the errors in exchange-correlation (XC) treatment and finite-size effects in supercell calculations. The polaron properties are obtained using a modified neutral potential-energy surface (PES). Using the hybrid HSE functional and considering the whole range 0 <= α <= 1 , we show that the modified PES model significantly reduces the dependence of the polaron level and binding energy in MgO and TiO2 on the XC functional. It does not eliminate the dependence on supercell size. Based on Pekar's model, we derive the proper long-range behavior of the polaron and a finite-size correction that allows to obtain the polaron properties in the dilute limit (tested for supercells containing up to 1,000 atoms). The developed approach reduces drastically the computational time for exploring the polaron PES, and gives a consistent description of polarons for the whole range of α. It allowed us to find a self-trapped hole in MgO that is noticeably more stable than reported previously. partially supported by UniCat (Deutsche Forschungsgemeinschaft).

PHOTOPERIODIC BEHAVIOR OF SUNFLOWER

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dyer, H.J.; Skok, J.; Scully, N.J.

1959-09-01

S>The sunflower, Helianthus annuus L., var. Mammoth Russian, has been shown to be a short-day type plant. It will, however, flower under a wide range of photoperiodic conditions, including excessively long days (as long as 20 hours) and a regime in which the daily dark periods are interrupted by 1-hour light periods if it be permitted to grow for a sufficiently long period. Short photoperiods promote flowering both by hastening the initiation of flower primordia and by hastening the development of primordia into macroscropic floral structures. Interruption of the dark periods by light is effective in inhibiting both the initiationmore » of flower primordia as well as the development of primordia into macroscopic floral structures. Sunflower thus exhibits a wide range of photoperiodic conditions under which flowering may take place plus an unusual variability in the time of flowering among individual plants in a given population. This may be related to the phenomenon pointed out by Habermann and Wallace: that a certain maturation requiremert or vegetative growth requirement for flowering must be met before flowering can occur. Stem elongation in sunflower is favored by long photoperiods. (auth)« less

Local Structure and Short-Range Order in a NiCoCr Solid Solution Alloy

DOE PAGES

Zhang, F. X.; Zhao, Shijun; Jin, Ke; ...

2017-05-19

Multi-element solid solution alloys are intrinsically disordered on the atomic scale, and many of their advanced properties originate from the unique local structural characteristics. We measured the local structure of a NiCoCr solid solution alloy with X-ray/neutron total scattering and extended X-ray absorption fine structure (EXAFS) techniques. The atomic pair distribution function analysis (PDF) did not exhibit distinct structural distortion. But, EXAFS analysis suggested that the Cr atoms are favorably bonded with Ni and Co in the solid solution alloys. This short-range order (SRO) plays a role in the distinct low values of electrical and thermal conductivities in Ni-based solidmore » solution alloys when Cr is incorporated. Both the long-range and local structures of the NiCoCr alloy upon Ni ion irradiation were studied and an irradiation-induced enhancement of SRO was found.« less

A proposal to conduct a Caribbean plate project involving the application of space technology to the study of Caribbean geology

NASA Technical Reports Server (NTRS)

Wadge, G. (Editor)

1981-01-01

The Caribbean plate project is designed to improve current understanding of geological resources and geological hazards within the Caribbean region. Models of mineral occurrence and genesis (including energy resources) on a regional scale, which contribute to nonrenewable resource investigations. Models of lithospheric stress and strain on a regional scale, which contribute to forecasting geological hazards such as earthquakes and major volcanic eruptions are developed. Geological information is synthesize, and research tools provided by space technology the study of the Earth's crust are used. The project was organized in a thematic fashion, to focus on specific geological aspects of the Caribbean plate which are considered to be key factors in developing the types of models described. The project adopts a synoptic perspective in seeking to characterize the three dimensional structure, composition, state of stress, and evolution of the entire Caribbean plate. Geological information derived from analysis of space acquired data is combined with information provided by conventional methods to obtain insight into the structure, composition, and evolution of the Earth's crust. In addition, very long baseline interferometry and laser ranging techniques, which are also based upon the use of space technology, obtain information concerning crustal motion that, in turn, provides insight into the distribution and localization of crustal stress.

Cation Exchange in Dynamic 3D Porous Magnets: Improvement of the Physical Properties.

PubMed

Grancha, Thais; Acosta, Alvaro; Cano, Joan; Ferrando-Soria, Jesús; Seoane, Beatriz; Gascon, Jorge; Pasán, Jorge; Armentano, Donatella; Pardo, Emilio

2015-11-16

We report two novel three-dimensional porous coordination polymers (PCPs) of formulas Li4{Mn4[Cu2(Me3mpba)2]3}·68H2O (2) and K4{Mn4[Cu2(Me3mpba)2]3}·69H2O (3) obtained-via alkali cation exchange in a single-crystal to single-crystal process-from the earlier reported anionic manganese(II)-copper(II) PCP of formula Na4{Mn4[Cu2(Me3mpba)2]3}·60H2O (1) [Me3mpba(4-) = N,N'-2,4,6-trimethyl-1,3-phenylenebis(oxamate)]. This postsynthetic process succeeds where the direct synthesis in solution from the corresponding building blocks fails and affords significantly more robust PCPs with enhanced magnetic properties [long-range 3D magnetic ordering temperatures for the dehydrated phases (1'-3') of 2.0 (1'), 12.0 (2'), and 20.0 K (3')]. Changes in the adsorptive properties upon postsynthetic exchange suggest that the nature, electrostatic properties, mobility, and location of the cations within the framework are crucial for the enhanced structural stability. Overall, these results further confirm the potential of postsynthetic methods (including cation exchange) to obtain PCPs with novel or enhanced physical properties while maintaining unaltered their open-framework structures.

Subaru Telescope limits on cosmological variations in the fine-structure constant

NASA Astrophysics Data System (ADS)

Murphy, Michael T.; Cooksey, Kathy L.

2017-11-01

Previous, large samples of quasar absorption spectra have indicated some evidence for relative variations in the fine-structure constant (Δα/α) across the sky. However, they were likely affected by long-range distortions of the wavelength calibration, so it is important to establish a statistical sample of more reliable results from multiple telescopes. Here we triple the sample of Δα/α measurements from the Subaru Telescope which have been `supercalibrated' to correct for long-range distortions. A blinded analysis of the metallic ions in six intervening absorption systems in two Subaru quasar spectra provides no evidence for α variation, with a weighted mean of Δα/α = 3.0 ± 2.8stat ± 2.0sys parts per million (1σ statistical and systematic uncertainties). The main remaining systematic effects are uncertainties in the long-range distortion corrections, absorption profile models, and errors from redispersing multiple quasar exposures on to a common wavelength grid. The results also assume that terrestrial isotopic abundances prevail in the absorbers; assuming only the dominant terrestrial isotope is present significantly lowers Δα/α, though it is still consistent with zero. Given the location of the two quasars on the sky, our results do not support the evidence for spatial α variation, especially when combined with the 21 other recent measurements which were corrected for, or resistant to, long-range distortions. Our spectra and absorption profile fits are publicly available.

Using Redwood Tree Ring Chronologies to Obtain the Long-View on California's Coastal Climate

NASA Astrophysics Data System (ADS)

Dawson, T. E.; Roden, J. S.; Voelker, S. L.; Johnstone, J. A.; Ambrose, A.

2014-12-01

Coast redwood (Sequoia sempervirens) occupies a long and narrow range at the land-sea interface from the southern Big Bur region to the California-Oregon boarder. Since mature trees can live in excess of 2000 years, using the interannual variability in the oxygen and carbon stable isotope composition of tree rings obtained from trees growing in different parts of the redwood range holds the potential for obtaining a long-term record of California's coastal climate, including the history of temperatures, low cloud / fog, rainfall and associated climatic drivers of their variation. We analyzed the oxygen and carbon stable isotope composition of tree ring cellulose from both tree cores and whole cross-sectional slabs and compared these data to several regional climate indicies and to published growth chronologies to obtain the long-view on California's coastal climate. Several highlights will be presented and discussed. These include: (1) redwoods faithfully record water sources they use in the oxygen stable isotope composition of their tree ring cellulose; (2) these is both strong watershed- and regional-scale coherence; (3) redwood tree ring carbon isotope composition shows its strongest correlations to tree water status, stand-scale humidity, and at the regional scale to what we term "summer precipitation" anomalies (lack of rain with presence of fog); also (4) that carbon stable isotope composition is very sensitive to within tree and stand microclimate while oxygen stable isotope composition seems to be sensitive to topographic site factors like slope position and proximity to riparian / gully habitats; (5) multivariate climatic analyses reveal that summertime drought recorded in the isotope excursions are most strongly linked to atmospheric circulation anomalies; and (6) that redwood tree rings and their isotope composition provide great potential for reconstructing high-resolution paleo-climate along the California coast.

Using measurable dosimetric quantities to characterize the inter-structural tradeoff in inverse planning

NASA Astrophysics Data System (ADS)

Liu, Hongcheng; Dong, Peng; Xing, Lei

2017-08-01

Traditional inverse planning relies on the use of weighting factors to balance the conflicting requirements of different structures. Manual trial-and-error determination of weighting factors has long been recognized as a time-consuming part of treatment planning. The purpose of this work is to develop an inverse planning framework that parameterizes the dosimetric tradeoff among the structures with physically meaningful quantities to simplify the search for clinically sensible plans. In this formalism, instead of using weighting factors, the permissible variation range of the prescription dose or dose volume histogram (DVH) of the involved structures are used to characterize the ‘importance’ of the structures. The inverse planning is then formulated into a convex feasibility problem, called the dosimetric variation-controlled model (DVCM), whose goal is to generate plans with dosimetric or DVH variations of the structures consistent with the pre-specified values. For simplicity, the dosimetric variation range for a structure is extracted from a library of previous cases which possess similar anatomy and prescription. A two-phase procedure (TPP) is designed to solve the model. The first phase identifies a physically feasible plan to satisfy the prescribed dosimetric variation, and the second phase automatically improves the plan in case there is room for further improvement. The proposed technique is applied to plan two prostate cases and two head-and-neck cases and the results are compared with those obtained using a conventional CVaR approach and with a moment-based optimization scheme. Our results show that the strategy is able to generate clinically sensible plans with little trial and error. In all cases, the TPP generates a very competitive plan as compared to those obtained using the alternative approaches. Particularly, in the planning of one of the head-and-neck cases, the TPP leads to a non-trivial improvement in the resultant dose distribution—the fractional volumes receiving a dose above 20 Gy for the spinal cord are reduced by more than 40% when compared to the alternative schemes, while maintaining the same PTV coverage. With physically more meaningful modeling of the inter-structural tradeoff, the reported technique enables us to substantially reduce the need for trial-and-error adjustment of the model parameters. The new formalism also opens new opportunities for incorporating prior knowledge to facilitate the treatment planning process.

Strong Genetic Differentiation of Submerged Plant Populations across Mountain Ranges: Evidence from Potamogeton pectinatus in Iran

PubMed Central

Abbasi, Shabnam; Afsharzadeh, Saeed; Saeidi, Hojjatollah; Triest, Ludwig

2016-01-01

Biogeographic barriers for freshwater biota can be effective at various spatial scales. At the largest spatial scale, freshwater organisms can become genetically isolated by their high mountain ranges, vast deserts, and inability to cross oceans. Isolation by distance of aquatic plants is expected to be stronger across than alongside mountain ridges whereas the heterogeneity of habitats among populations and temporary droughts may influence connectivity and hamper dispersal. Suitable aquatic plant habitats became reduced, even for the widespread submerged Potamogeton pectinatus L. (also named Stuckenia pectinata) giving structure to various aquatic habitats. We compared the level of genetic diversity in a heterogeneous series of aquatic habitats across Iran and tested their differentiation over distances and across mountain ranges (Alborz and Zagros) and desert zones (Kavir), with values obtained from temperate region populations. The diversity of aquatic ecosystems across and along large geographic barriers provided a unique ecological situation within Iran. P. pectinatus were considered from thirty-six sites across Iran at direct flight distances ranging from 20 to 1,200 km. Nine microsatellite loci revealed a very high number of alleles over all sites. A PCoA, NJT clustering and STRUCTURE analysis revealed a separate grouping of individuals of southeastern Iranian sites and was confirmed by their different nuclear ITS and cpDNA haplotypes thereby indicating an evolutionary significant unit (ESU). At the level of populations, a positive correlation between allelic differentiation Dest with geographic distance was found. Individual-based STRUCTURE analysis over 36 sites showed 7 genetic clusters. FST and RST values for ten populations reached 0.343 and 0.521, respectively thereby indicating that allele length differences are more important and contain evolutionary information. Overall, higher levels of diversity and a stronger differentiation was revealed among Iranian P. pectinatus than previously observed for temperate European regions, due to regional differences across mountain ranges over long distances. PMID:27560947

Strong Genetic Differentiation of Submerged Plant Populations across Mountain Ranges: Evidence from Potamogeton pectinatus in Iran.

PubMed

Abbasi, Shabnam; Afsharzadeh, Saeed; Saeidi, Hojjatollah; Triest, Ludwig

2016-01-01

Biogeographic barriers for freshwater biota can be effective at various spatial scales. At the largest spatial scale, freshwater organisms can become genetically isolated by their high mountain ranges, vast deserts, and inability to cross oceans. Isolation by distance of aquatic plants is expected to be stronger across than alongside mountain ridges whereas the heterogeneity of habitats among populations and temporary droughts may influence connectivity and hamper dispersal. Suitable aquatic plant habitats became reduced, even for the widespread submerged Potamogeton pectinatus L. (also named Stuckenia pectinata) giving structure to various aquatic habitats. We compared the level of genetic diversity in a heterogeneous series of aquatic habitats across Iran and tested their differentiation over distances and across mountain ranges (Alborz and Zagros) and desert zones (Kavir), with values obtained from temperate region populations. The diversity of aquatic ecosystems across and along large geographic barriers provided a unique ecological situation within Iran. P. pectinatus were considered from thirty-six sites across Iran at direct flight distances ranging from 20 to 1,200 km. Nine microsatellite loci revealed a very high number of alleles over all sites. A PCoA, NJT clustering and STRUCTURE analysis revealed a separate grouping of individuals of southeastern Iranian sites and was confirmed by their different nuclear ITS and cpDNA haplotypes thereby indicating an evolutionary significant unit (ESU). At the level of populations, a positive correlation between allelic differentiation Dest with geographic distance was found. Individual-based STRUCTURE analysis over 36 sites showed 7 genetic clusters. FST and RST values for ten populations reached 0.343 and 0.521, respectively thereby indicating that allele length differences are more important and contain evolutionary information. Overall, higher levels of diversity and a stronger differentiation was revealed among Iranian P. pectinatus than previously observed for temperate European regions, due to regional differences across mountain ranges over long distances.

Critical behavior of magnetization in URhAl: Quasi-two-dimensional Ising system with long-range interactions

NASA Astrophysics Data System (ADS)

Tateiwa, Naoyuki; Pospíšil, Jiří; Haga, Yoshinori; Yamamoto, Etsuji

2018-02-01

The critical behavior of dc magnetization in the uranium ferromagnet URhAl with the hexagonal ZrNiAl-type crystal structure has been studied around the ferromagnetic transition temperature TC. The critical exponent β for the temperature dependence of the spontaneous magnetization below TC,γ for the magnetic susceptibility, and δ for the magnetic isotherm at TC, have been obtained with a modified Arrott plot, a Kouvel-Fisher plot, the critical isotherm analysis, and the scaling analysis. We have determined the critical exponents as β =0.287 ±0.005 , γ =1.47 ±0.02 , and δ =6.08 ±0.04 by the scaling analysis and the critical isotherm analysis. These critical exponents satisfy the Widom scaling law δ =1 +γ /β . URhAl has strong uniaxial magnetic anisotropy, similar to its isostructural UCoAl that has been regarded as a three-dimensional (3D) Ising system in previous studies. However, the universality class of the critical phenomenon in URhAl does not belong to the 3D Ising model (β =0.325 , γ =1.241 , and δ =4.82 ) with short-range exchange interactions between magnetic moments. The determined exponents can be explained with the results of the renormalization group approach for a two-dimensional (2D) Ising system coupled with long-range interactions decaying as J (r ) ˜r-(d +σ ) with σ =1.44 . We suggest that the strong hybridization between the uranium 5 f and rhodium 4 d electrons in the U-RhI layer in the hexagonal crystal structure is a source of the low-dimensional magnetic property. The present result is contrary to current understandings of the physical properties in a series of isostructural UTX uranium ferromagnets (T: transition metals, X: p -block elements) based on the 3D Ising model.

Internal structure of normal maize starch granules revealed by chemical surface gelatinization.

PubMed

Pan, D D; Jane, J I

2000-01-01

Normal maize starch was fractionated into two sizes: large granules with diameters more than 5 microns and small granules with diameters less than 5 microns. The large granules were surface gelatinized by treating them with an aqueous LiCl solution (13 M) at 22-23 degrees C. Surface-gelatinized remaining granules were obtained by mechanical blending, and gelatinized surface starch was obtained by grinding with a mortar and a pestle. Starches of different granular sizes and radial locations, obtained after different degrees of surface gelatinization, were subjected to scanning electron microscopy, iodine potentiometric titration, gel-permeation chromatography, and amylopectin branch chain length analysis. Results showed that the remaining granules had a rough surface with a lamella structure. Amylose was more concentrated at the periphery than at the core of the granule. Amylopectin had longer long B-chains at the core than at the periphery of the granule. Greater proportions of the long B-chains were present at the core than at the periphery of the granule.

Polaron mobility obtained by a variational approach for lattice Fröhlich models

NASA Astrophysics Data System (ADS)

Kornjača, Milan; Vukmirović, Nenad

2018-04-01

Charge carrier mobility for a class of lattice models with long-range electron-phonon interaction was investigated. The approach for mobility calculation is based on a suitably chosen unitary transformation of the model Hamiltonian which transforms it into the form where the remaining interaction part can be treated as a perturbation. Relevant spectral functions were then obtained using Matsubara Green's functions technique and charge carrier mobility was evaluated using Kubo's linear response formula. Numerical results were presented for a wide range of electron-phonon interaction strengths and temperatures in the case of one-dimensional version of the model. The results indicate that the mobility decreases with increasing temperature for all electron-phonon interaction strengths in the investigated range, while longer interaction range leads to more mobile carriers.

New Method to Study the Vibrational Modes of Biomolecules in the Terahertz Range Based on a Single-Stage Raman Spectrometer.

PubMed

Kalanoor, Basanth S; Ronen, Maria; Oren, Ziv; Gerber, Doron; Tischler, Yaakov R

2017-03-31

The low-frequency vibrational (LFV) modes of biomolecules reflect specific intramolecular and intermolecular thermally induced fluctuations that are driven by external perturbations, such as ligand binding, protein interaction, electron transfer, and enzymatic activity. Large efforts have been invested over the years to develop methods to access the LFV modes due to their importance in the studies of the mechanisms and biological functions of biomolecules. Here, we present a method to measure the LFV modes of biomolecules based on Raman spectroscopy that combines volume holographic filters with a single-stage spectrometer, to obtain high signal-to-noise-ratio spectra in short acquisition times. We show that this method enables LFV mode characterization of biomolecules even in a hydrated environment. The measured spectra exhibit distinct features originating from intra- and/or intermolecular collective motion and lattice modes. The observed modes are highly sensitive to the overall structure, size, long-range order, and configuration of the molecules, as well as to their environment. Thus, the LFV Raman spectrum acts as a fingerprint of the molecular structure and conformational state of a biomolecule. The comprehensive method we present here is widely applicable, thus enabling high-throughput study of LFV modes of biomolecules.

High Precision Motion Control System for the Two-Stage Light Gas Gun at the Dynamic Compression Sector

NASA Astrophysics Data System (ADS)

Zdanowicz, E.; Guarino, V.; Konrad, C.; Williams, B.; Capatina, D.; D'Amico, K.; Arganbright, N.; Zimmerman, K.; Turneaure, S.; Gupta, Y. M.

2017-06-01

The Dynamic Compression Sector (DCS) at the Advanced Photon Source (APS), located at Argonne National Laboratory (ANL), has a diverse set of dynamic compression drivers to obtain time resolved x-ray data in single event, dynamic compression experiments. Because the APS x-ray beam direction is fixed, each driver at DCS must have the capability to move through a large range of linear and angular motions with high precision to accommodate a wide variety of scientific needs. Particularly challenging was the design and implementation of the motion control system for the two-stage light gas gun, which rests on a 26' long structure and weighs over 2 tons. The target must be precisely positioned in the x-ray beam while remaining perpendicular to the gun barrel axis to ensure one-dimensional loading of samples. To accommodate these requirements, the entire structure can pivot through 60° of angular motion and move 10's of inches along four independent linear directions with 0.01° and 10 μm resolution, respectively. This presentation will provide details of how this system was constructed, how it is controlled, and provide examples of the wide range of x-ray/sample geometries that can be accommodated. Work supported by DOE/NNSA.

Molecular dynamics simulation of cytochrome c3: studying the reduction processes using free energy calculations.

PubMed Central

Soares, C M; Martel, P J; Mendes, J; Carrondo, M A

1998-01-01

The tetraheme cytochrome c3 from Desulfovibrio vulgaris Hildenborough is studied using molecular dynamics simulation studies in explicit solvent. The high heme content of the protein, which has its core almost entirely made up of c-type heme, presents specific problems in the simulation. Instability in the structure is observed in long simulations above 1 ns, something that does not occur in a monoheme cytochrome, suggesting problems in heme parametrization. Given these stability problems, a partially restrained model, which avoids destruction of the structure, was created with the objective of performing free energy calculations of heme reduction, studies that require long simulations. With this model, the free energy of reduction of each individual heme was calculated. A correction in the long-range electrostatic interactions of charge groups belonging to the redox centers had to be made in order to make the system physically meaningful. Correlation is obtained between the calculated free energies and the experimental data for three of four hemes. However, the relative scale of the calculated energies is different from the scale of the experimental free energies. Reasons for this are discussed. In addition to the free energy calculations, this model allows the study of conformational changes upon reduction. Even if the precise details of the structural changes that take place in this system upon individual heme reduction are probably out of the reach of this study, it appears that these structural changes are small, similarly to what is observed for other redox proteins. This does not mean that their effect is minor, and one example is the conformational change observed in propionate D from heme I when heme II becomes reduced. A motion of this kind could be the basis of the experimentally observed cooperativity effects between heme reduction, namely positive cooperativity. PMID:9545034

Long-range speckle imaging theory, simulation, and brassboard results

NASA Astrophysics Data System (ADS)

Riker, Jim F.; Tyler, Glenn A.; Vaughn, Jeff L.

2017-09-01

In the SPIE 2016 Unconventional Imaging session, the authors laid out a breakthrough new theory for active array imaging that exploits the speckle return to generate a high-resolution picture of the target. Since then, we have pursued that theory even in long-range (<1000-km) engagement scenarios and shown how we can obtain that high-resolution image of the target using only a few illuminators, or by using many illuminators. There is a trade of illuminators versus receivers, but many combinations provide the same synthetic aperture resolution. We will discuss that trade, along with the corresponding radiometric and speckle-imaging Signal-to-Noise Ratios (SNR) for geometries that can fit on relatively small aircraft, such as an Unmanned Aerial Vehicle (UAV). Furthermore, we have simulated the performance of the technique, and we have created a laboratory version of the approach that is able to obtain high-resolution speckle imagery. The principal results presented in this paper are the Signal to Noise Ratios (SNR) for both the radiometric and the speckle imaging portions of the problem, and the simulated results obtained for representative arrays.

Structure and Dynamics of Interacting Nanoparticles in Semidilute Polymer Solutions

DOE PAGES

Pollng-Skutvik, Ryan; Mongcopa, Katrina Irene S.; Faraone, Antonio; ...

2016-08-17

We investigate the structure and dynamics of silica nanoparticles and polymer chains in semidilute solutions of high molecular weight polystyrene in 2-butanone to determine the effect of long-range interparticle interactions on the coupling between particle and polymer dynamics. Particles at concentrations of 1–10 wt % are well dispersed in the semidilute polymer solutions and exhibit long-range electrostatic repulsions between particles. Because the particles are comparably sized to the radius of gyration of the polymer, the particle dynamics is predicted to couple to that of the polymer. We verify that the polymer structure and dynamics are not significantly affected by themore » particles, indicating that the particle–polymer coupling does not change with increasing particle loading. We find that the coupling between the dynamics of comparably sized particles and polymer results in subdiffusive particle dynamics, as expected. Over the interparticle distance, however, the particle dynamics is hindered and not fully described by the relaxation of the surrounding polymer chains. Instead, the particle dynamics is inversely related to the structure factor, suggesting that physical particle–polymer coupling on short length scales and interparticle interactions on long length scales both present energetic barriers to particle motion that lead to subdiffusive dynamics and de Gennes narrowing, respectively.« less

LDEF: Dosimetric measurement results (AO 138-7 experiment)

NASA Technical Reports Server (NTRS)

Bourrieau, J.

1993-01-01

One of the objectives of the AO 138-7 experiment on board the Long Duration Exposure Facility (LDEF) was a total dose measurement with Thermo Luminescent Detectors (TLD 100). Two identical packages, both of them including five TLD's inside various aluminum shields, are exposed to the space environment in order to obtain the absorbed dose profile. Radiation fluence received during the total mission length was computed, taking into account the trapped particles (AE8 and AP8 models during solar maximum and minimum periods) and the cosmic rays; due to the magnetospheric shielding the solar proton fluences are negligible on the LDEF orbit. The total dose induced by these radiations inside a semi infinite plane shield of aluminum are computed with the radiation transport codes available at DERTS. The dose profile obtained is in good agreement with the evaluation by E.V. Benton. TLD readings are performed after flight; due to the mission duration increase a post flight calibration was necessary in order to cover the range of the in flight induced dose. The results obtained, similar (plus or minus 30 percent) for both packages, are compared with the dose profile computation. For thick shields it seems that the measurements exceed the forecast (about 40 percent). That can be due to a cosmic ray and trapped proton contributions coming from the backside (assumed as perfectly shielded by the LDEF structure in the computation), or to an underestimate of the proton or cosmic ray fluences. A fine structural shielding analysis should be necessary in order to determine the origin of this slight discrepancy between forecast and in flight measurements. For the less shielded dosimeters, mainly exposed to the trapped electron flux, a slight overestimation of the dose (less than 40 percent) appears. Due to the dispersion of the TLD's response, this cannot be confirmed. In practice these results obtained on board LDEF, with less than a factor 1.4 between measurements and forecast, reinforce the validity of the computation methods and models used for the long term evaluation of the radiation levels (flux and dose) encountered in space on low inclination and altitude Earth orbits.

LDEF: Dosimetric measurement results (AO 138-7 experiment)

NASA Astrophysics Data System (ADS)

Bourrieau, J.

1993-04-01

One of the objectives of the AO 138-7 experiment on board the Long Duration Exposure Facility (LDEF) was a total dose measurement with Thermo Luminescent Detectors (TLD 100). Two identical packages, both of them including five TLD's inside various aluminum shields, are exposed to the space environment in order to obtain the absorbed dose profile. Radiation fluence received during the total mission length was computed, taking into account the trapped particles (AE8 and AP8 models during solar maximum and minimum periods) and the cosmic rays; due to the magnetospheric shielding the solar proton fluences are negligible on the LDEF orbit. The total dose induced by these radiations inside a semi infinite plane shield of aluminum are computed with the radiation transport codes available at DERTS. The dose profile obtained is in good agreement with the evaluation by E.V. Benton. TLD readings are performed after flight; due to the mission duration increase a post flight calibration was necessary in order to cover the range of the in flight induced dose. The results obtained, similar (plus or minus 30 percent) for both packages, are compared with the dose profile computation. For thick shields it seems that the measurements exceed the forecast (about 40 percent). That can be due to a cosmic ray and trapped proton contributions coming from the backside (assumed as perfectly shielded by the LDEF structure in the computation), or to an underestimate of the proton or cosmic ray fluences. A fine structural shielding analysis should be necessary in order to determine the origin of this slight discrepancy between forecast and in flight measurements. For the less shielded dosimeters, mainly exposed to the trapped electron flux, a slight overestimation of the dose (less than 40 percent) appears. Due to the dispersion of the TLD's response, this cannot be confirmed. In practice these results obtained on board LDEF, with less than a factor 1.4 between measurements and forecast, reinforce the validity of the computation methods and models used for the long term evaluation of the radiation levels (flux and dose) encountered in space on low inclination and altitude Earth orbits.

Lung to head ratio in infants with congenital diaphragmatic hernia does not predict long term pulmonary hypertension.

PubMed

Garcia, Alejandro V; Fingeret, Abbey L; Thirumoorthi, Arul S; Hahn, Eunice; Leskowitz, Matthew J; Aspelund, Gudrun; Krishnan, Usha S; Stolar, Charles J H

2013-01-01

Lung-to-head ratio (LHR) has been used for antenatal evaluation of infants with congenital diaphragmatic hernia (CDH). We hypothesized that LHR was predictive of acute and chronic pulmonary hypertension in infants with CDH. Echocardiograms on all inborn infants with CDH (December 2001-March 2011) were reviewed. Echocardiograms at 1 and 3 months post-repair and most recent follow-up were assessed for presence of pulmonary hypertension (PAH). LHR, gestational age, birth weight, extracorporeal membrane oxygenation (ECMO), and death rate were obtained. Bivariate and multivariate analyses were performed. 106 infants with CDH had LHR obtained at median 28 weeks gestation (median LHR=1.25 [range 0.4-5.3]). Median follow-up was 26.6 months (range 4.6-97.5). The long-term incidence of pulmonary hypertension was 16%. LHR was significantly associated with pulmonary hypertension at one month (p=0.0001) but not at 3 months (p=0.22) or long-term (p=0.54). LHR was predictive of ECMO use (p=0.01) and death (p=0.001). The overall incidence of PAH in infants with CDH decreases over time. Prenatal LHR predicts PAH at one month but not long-term in infants with CDH. The ability for LHR to predict PAH at one month but not long term may suggest remodeling of the pulmonary vasculature over time. Copyright © 2013 Elsevier Inc. All rights reserved.

Detection of long term persistence in time series of the Neuquen River (Argentina)

NASA Astrophysics Data System (ADS)

Seoane, Rafael; Paz González, Antonio

2014-05-01

In the Patagonian region (Argentina), previous hydrometeorological studies that have been developed using general circulation models show variations in annual mean flows. Future climate scenarios obtained from high-resolution models indicate decreases in total annual precipitation, and these scenarios are more important in the Neuquén river basin (23000 km2). The aim of this study was the estimation of long term persistence in the Neuquén River basin (Argentina). The detection of variations in the long range dependence term and long memory of time series was evaluated with the Hurst exponent. We applied rescaled adjusted range analysis (R/S) to time series of River discharges measured from 1903 to 2011 and this time series was divided into two subperiods: the first was from 1903 to 1970 and the second from 1970 to 2011. Results show a small increase in persistence for the second period. Our results are consistent with those obtained by Koch and Markovic (2007), who observed and estimated an increase of the H exponent for the period 1960-2000 in the Elbe River (Germany). References Hurst, H. (1951).Long term storage capacities of reservoirs". Trans. Am. Soc. Civil Engrs., 116:776-808. Koch and Markovic (2007). Evidences for Climate Change in Germany over the 20th Century from the Stochastic Analysis of hydro-meteorological Time Series, MODSIM07, International Congress on Modelling and Simulation, Christchurch, New Zealand.

Electronic structure and partial charge distribution of doxorubicin under different molecular environments

NASA Astrophysics Data System (ADS)

Poudel, Lokendra

Doxorubicin (trade name Adriamycin, abbreviated DOX) is a well-known an- thracyclic chemotherapeutic used in treating a variety of cancers including acute leukemia, lymphoma, multiple myeloma, and a range of stomach, lung, bladder, bone, breast, and ovarian cancers. The purpose of the present work is to study electronic structure, partial charge distribution and interaction energy of DOX under different environments. It provides a framework for better understanding of bioactivity of DOX with DNA. While in this work, we focus on DOX -- DNA interactions; the obtained knowledge could be translated to other drug -- target interactions or biomolecular interactions. The electronic structure and partial charge distribution of DOX in three dierent molecular environments: isolated, solvated, and intercalated into a DNA complex,were studied by rst principles density functional methods. It is shown that the addition of solvating water molecules to DOX and the proximity and interaction with DNA has a signicant impact on the electronic structure as well as the partial charge distribution. The calculated total partial charges for DOX in the three models are 0.0, +0.123 and -0.06 electrons for the isolated, solvated, and intercalated state, respectively. Furthermore, by using the more accurate ab initio partial charge values on every atom in the models, signicant improvement in estimating the DOX-DNA interaction energy is obtained in conjunction with the NAnoscale Molecular Dynamics (NAMD) code. The electronic structure of the DOX-DNA is further elucidated by resolving the total density of states (TDOS) into dierent functional groups of DOX, DNA, water, co-crystallized Spermine molecule, and Na ions. The surface partial charge distribution in the DOX-DNA is calculated and displayed graphically. We conclude that the presence of the solvent as well as the details of the interaction geometry matter greatly in the determination of the stability of the DOX complexion. Ab initio calculations on realistic models are an important step towards a more accurate description of biomolecular interaction and in the eventual understanding of long-range interactions in biomolecular systems.

Road profile study : final report.

DOT National Transportation Integrated Search

1986-02-01

Rough pavements are objectionable to the public and detrimental to the long term performance of the highway. In an effort to obtain smooth highways, states attempt to limit as built roughness. Roughness is measured with a variety of devices ranging i...

Bose-Einstein condensation in chains with power-law hoppings: Exact mapping on the critical behavior in d-dimensional regular lattices.

PubMed

Dias, W S; Bertrand, D; Lyra, M L

2017-06-01

Recent experimental progress on the realization of quantum systems with highly controllable long-range interactions has impelled the study of quantum phase transitions in low-dimensional systems with power-law couplings. Long-range couplings mimic higher-dimensional effects in several physical contexts. Here, we provide the exact relation between the spectral dimension d at the band bottom and the exponent α that tunes the range of power-law hoppings of a one-dimensional ideal lattice Bose gas. We also develop a finite-size scaling analysis to obtain some relevant critical exponents and the critical temperature of the BEC transition. In particular, an irrelevant dangerous scaling field has to be taken into account when the hopping range is sufficiently large to make the effective dimensionality d>4.

Bose-Einstein condensation in chains with power-law hoppings: Exact mapping on the critical behavior in d -dimensional regular lattices

NASA Astrophysics Data System (ADS)

Dias, W. S.; Bertrand, D.; Lyra, M. L.

2017-06-01

Recent experimental progress on the realization of quantum systems with highly controllable long-range interactions has impelled the study of quantum phase transitions in low-dimensional systems with power-law couplings. Long-range couplings mimic higher-dimensional effects in several physical contexts. Here, we provide the exact relation between the spectral dimension d at the band bottom and the exponent α that tunes the range of power-law hoppings of a one-dimensional ideal lattice Bose gas. We also develop a finite-size scaling analysis to obtain some relevant critical exponents and the critical temperature of the BEC transition. In particular, an irrelevant dangerous scaling field has to be taken into account when the hopping range is sufficiently large to make the effective dimensionality d >4 .

Amorphous photonic crystals with only short-range order.

PubMed

Shi, Lei; Zhang, Yafeng; Dong, Biqin; Zhan, Tianrong; Liu, Xiaohan; Zi, Jian

2013-10-04

Distinct from conventional photonic crystals with both short- and long-range order, amorphous photonic crystals that possess only short-range order show interesting optical responses owing to their unique structural features. Amorphous photonic crystals exhibit unique light scattering and transport, which lead to a variety of interesting phenomena such as isotropic photonic bandgaps or pseudogaps, noniridescent structural colors, and light localization. Recent experimental and theoretical advances in the study of amorphous photonic crystals are summarized, focusing on their unique optical properties, artificial fabrication, bionspiration, and potential applications. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Varying-energy CT imaging method based on EM-TV

NASA Astrophysics Data System (ADS)

Chen, Ping; Han, Yan

2016-11-01

For complicated structural components with wide x-ray attenuation ranges, conventional fixed-energy computed tomography (CT) imaging cannot obtain all the structural information. This limitation results in a shortage of CT information because the effective thickness of the components along the direction of x-ray penetration exceeds the limit of the dynamic range of the x-ray imaging system. To address this problem, a varying-energy x-ray CT imaging method is proposed. In this new method, the tube voltage is adjusted several times with the fixed lesser interval. Next, the fusion of grey consistency and logarithm demodulation are applied to obtain full and lower noise projection with a high dynamic range (HDR). In addition, for the noise suppression problem of the analytical method, EM-TV (expectation maximization-total Jvariation) iteration reconstruction is used. In the process of iteration, the reconstruction result obtained at one x-ray energy is used as the initial condition of the next iteration. An accompanying experiment demonstrates that this EM-TV reconstruction can also extend the dynamic range of x-ray imaging systems and provide a higher reconstruction quality relative to the fusion reconstruction method.

Detecting water in aviation honeycomb structures by using transient infrared thermographic NDT

NASA Astrophysics Data System (ADS)

Vavilov, Vladimir P.; Klimov, Alexey G.; Nesteruk, Dmitry; Shiryaev, Vladimir V.

2003-04-01

A lot of structural key elements of many modern civilian and military airplanes, such as flaps, keel, etc., are made of honeycomb structures. Honeycombs involve a combination of some materials including aluminum, Nomex, glass and graphite epoxy composites. During exploitation, atmosphere water could penetrate these structures due to possible imperfections in various junctions, and, thus, deteriorate airplane durability. In Russia, water in honeycombs is typically detected by using the X ray and ultrasonic technique. However, the X ray equipment is hardly accepted by commercial airlines because of the safety reason, and the point-by-point ultrasonic inspection is low-productive. Since 2002, we develop the IR thermographic method of detecting water by thermally stimulating aviation panels under test. Unlike the technique accepted by Airbus Industry, Inc., that uses 'a warm blanket', we use a powerful optical heater assembled with an IR camera into a single set. The first stage of research included modeling the detection process and optimizing the experimental procedure. As a result, we have demonstrated that, due to the high heat capacity of water, a temperature signal over moist areas evolves in time during a relatively long period that relaxes the requirements to the test protocol. Thus, even aluminum panels can be thermally stimulated during few seconds with a delay time being also in a few second range. A similar protocol can be applied to the inspection of composite honeycombs where the image quality resembles that obtained by X rays. The paper will describe all stages of the research starting from modeling and finishing with the preliminary experimental results obtained in situ on civilian airplanes.

Mutual information identifies spurious Hurst phenomena in resting state EEG and fMRI data

NASA Astrophysics Data System (ADS)

von Wegner, Frederic; Laufs, Helmut; Tagliazucchi, Enzo

2018-02-01

Long-range memory in time series is often quantified by the Hurst exponent H , a measure of the signal's variance across several time scales. We analyze neurophysiological time series from electroencephalography (EEG) and functional magnetic resonance imaging (fMRI) resting state experiments with two standard Hurst exponent estimators and with the time-lagged mutual information function applied to discretized versions of the signals. A confidence interval for the mutual information function is obtained from surrogate Markov processes with equilibrium distribution and transition matrix identical to the underlying signal. For EEG signals, we construct an additional mutual information confidence interval from a short-range correlated, tenth-order autoregressive model. We reproduce the previously described Hurst phenomenon (H >0.5 ) in the analytical amplitude of alpha frequency band oscillations, in EEG microstate sequences, and in fMRI signals, but we show that the Hurst phenomenon occurs without long-range memory in the information-theoretical sense. We find that the mutual information function of neurophysiological data behaves differently from fractional Gaussian noise (fGn), for which the Hurst phenomenon is a sufficient condition to prove long-range memory. Two other well-characterized, short-range correlated stochastic processes (Ornstein-Uhlenbeck, Cox-Ingersoll-Ross) also yield H >0.5 , whereas their mutual information functions lie within the Markovian confidence intervals, similar to neural signals. In these processes, which do not have long-range memory by construction, a spurious Hurst phenomenon occurs due to slow relaxation times and heteroscedasticity (time-varying conditional variance). In summary, we find that mutual information correctly distinguishes long-range from short-range dependence in the theoretical and experimental cases discussed. Our results also suggest that the stationary fGn process is not sufficient to describe neural data, which seem to belong to a more general class of stochastic processes, in which multiscale variance effects produce Hurst phenomena without long-range dependence. In our experimental data, the Hurst phenomenon and long-range memory appear as different system properties that should be estimated and interpreted independently.

Long-term GPS tracking of ocean sunfish Mola mola offers a new direction in fish monitoring.

PubMed

Sims, David W; Queiroz, Nuno; Humphries, Nicolas E; Lima, Fernando P; Hays, Graeme C

2009-10-09

Satellite tracking of large pelagic fish provides insights on free-ranging behaviour, distributions and population structuring. Up to now, such fish have been tracked remotely using two principal methods: direct positioning of transmitters by Argos polar-orbiting satellites, and satellite relay of tag-derived light-level data for post hoc track reconstruction. Error fields associated with positions determined by these methods range from hundreds of metres to hundreds of kilometres. However, low spatial accuracy of tracks masks important details, such as foraging patterns. Here we use a fast-acquisition global positioning system (Fastloc GPS) tag with remote data retrieval to track long-term movements, in near real time and position accuracy of <70 m, of the world's largest bony fish, the ocean sunfish Mola mola. Search-like movements occurred over at least three distinct spatial scales. At fine scales, sunfish spent longer in highly localised areas with faster, straighter excursions between them. These 'stopovers' during long-distance movement appear consistent with finding and exploiting food patches. This demonstrates the feasibility of GPS tagging to provide tracks of unparalleled accuracy for monitoring movements of large pelagic fish, and with nearly four times as many locations obtained by the GPS tag than by a conventional Argos transmitter. The results signal the potential of GPS-tagged pelagic fish that surface regularly to be detectors of resource 'hotspots' in the blue ocean and provides a new capability for understanding large pelagic fish behaviour and habitat use that is relevant to ocean management and species conservation.

Long-Term GPS Tracking of Ocean Sunfish Mola mola Offers a New Direction in Fish Monitoring

PubMed Central

Sims, David W.; Queiroz, Nuno; Humphries, Nicolas E.; Lima, Fernando P.; Hays, Graeme C.

2009-01-01

Satellite tracking of large pelagic fish provides insights on free-ranging behaviour, distributions and population structuring. Up to now, such fish have been tracked remotely using two principal methods: direct positioning of transmitters by Argos polar-orbiting satellites, and satellite relay of tag-derived light-level data for post hoc track reconstruction. Error fields associated with positions determined by these methods range from hundreds of metres to hundreds of kilometres. However, low spatial accuracy of tracks masks important details, such as foraging patterns. Here we use a fast-acquisition global positioning system (Fastloc GPS) tag with remote data retrieval to track long-term movements, in near real time and position accuracy of <70 m, of the world's largest bony fish, the ocean sunfish Mola mola. Search-like movements occurred over at least three distinct spatial scales. At fine scales, sunfish spent longer in highly localised areas with faster, straighter excursions between them. These ‘stopovers’ during long-distance movement appear consistent with finding and exploiting food patches. This demonstrates the feasibility of GPS tagging to provide tracks of unparalleled accuracy for monitoring movements of large pelagic fish, and with nearly four times as many locations obtained by the GPS tag than by a conventional Argos transmitter. The results signal the potential of GPS-tagged pelagic fish that surface regularly to be detectors of resource ‘hotspots’ in the blue ocean and provides a new capability for understanding large pelagic fish behaviour and habitat use that is relevant to ocean management and species conservation. PMID:19816576

Performance improvement of long-range surface plasmon structure for use in an all-optical switch

NASA Astrophysics Data System (ADS)

Jandaghian, Ali; Lotfalian, Ali; Kouhkan, Mohsen; Mohajerani, Ezeddin

2017-12-01

This paper presents important parameters in performance of long-range surface plasmon (LRSP) structure (SF4/PVA/silver/PMMA-DR1) that are improved. We select poly(vinyl alcohol) (PVA) as the first dielectric layer due to its water solubility and good optical properties. The thickness of PVA and silver layers is optimized by transfer matrix method based on Fresnel equations. Surface morphologies of PVA and silver surfaces are analyzed by AFM imaging due to their important role in the performance of an LRSP structure. Furthermore, the sensitivity of an all-optical switch based on plasmon is investigated. In order to compare the sensitivity of LRSP and conventional surface plasmon (SP) structures in switching mode, full wide of half maximum, resonance angles, and pump powers of both structures are measured by a custom-made optical setup based on angular interrogation with a precision of 0.01 deg. Finally, we conclude that for creating equal signal levels in both samples, the required pump power for LRSP structure was about three times less than that for conventional SP; thus, these results led to power savings in optical switches.

Long range surface plasmons on asymmetric suspended thin film structures for biosensing applications.

PubMed

Min, Qiao; Chen, Chengkun; Berini, Pierre; Gordon, Reuven

2010-08-30

We show that long-range surface plasmons (LRSPs) are supported in a physically asymmetric thin film structure, consisting of a low refractive index medium on a metal slab, supported by a high refractive index dielectric layer (membrane) over air, as a suspended waveguide. For design purposes, an analytic formulation is derived in 1D yielding a transcendental equation that ensures symmetry of the transverse fields of the LRSP within the metal slab by constraining its thicknesses and that of the membrane. Results from the formulation are in quantitative agreement with transfer matrix calculations for a candidate slab waveguide consisting of an H(2)O-Au-SiO(2)-air structure. Biosensor-relevant figures of merit are compared for the asymmetric and symmetric structures, and it is found that the asymmetric structure actually improves performance, despite higher losses. The finite difference method is also used to analyse metal stripes providing 2D confinement on the structure, and additional constraints for non-radiative LRSP guiding thereon are discussed. These results are promising for sensors that operate with an aqueous solution that would otherwise require a low refractive index-matched substrate for the LRSP.

Purification and protein composition of endogenous rat viruses.

PubMed

Hlubinová, K; Prachar, J; Vrbenská, A; Matoska, J; Simkovic, D

1984-01-01

Endogenous retroviruses are not in the majority of cases the cause of any neoplasia, except for the laboratory conditions. As far as they might serve for the evolution of pathogenic retroviruses more attention should have been paid to them. In this paper we introduce some approaches to the purification of rat endogenous retroviruses to such a degree of purity that enabled satisfactory SDS-PAGE analysis of its structural proteins. Purities of samples obtained by usual purification methods, long-term isopycnic centrifugation at a high gravity force and velocity centrifugation are compared. Protein profile of rat endogenous virus in SDS-PAGE is compared with the ones of other retroviruses. For the first time the evidence was obtained for the striking similarity between electrophoretic protein profile of rat endogenous virus WERC and feline leukemia virus. The major structural proteins of rat endogenous retrovirus and feline leukemia virus cannot be distinguished even when resolution long gradient PAGE had been employed. The accordance of electrophoretic mobilities of major structural proteins in SDS-PAGE can indicate the relatedness of retroviruses.

Self-assembling of calcium salt of the new DNA base 5-carboxylcytosine

NASA Astrophysics Data System (ADS)

Irrera, Simona; Ruiz-Hernandez, Sergio E.; Reggente, Melania; Passeri, Daniele; Natali, Marco; Gala, Fabrizio; Zollo, Giuseppe; Rossi, Marco; Portalone, Gustavo

2017-06-01

Supramolecular architectures involving DNA bases can have a strong impact in several fields such as nanomedicine and nanodevice manufacturing. To date, in addition to the four canonical nucleobases (adenine, thymine, guanine and cytosine), four other forms of cytosine modified at the 5 position have been identified in DNA. Among these four new cytosine derivatives, 5-carboxylcytosine has been recently discovered in mammalian stem cell DNA, and proposed as the final product of the oxidative epigenetic demethylation pathway on the 5 position of cytosine. In this work, a calcium salt of 5-carboxylcytosine has been synthesized and deposited on graphite surface, where it forms self-assembled features as long range monolayers and up to one micron long filaments. These structures have been analyzed in details combining different theoretical and experimental approaches: X-ray single-crystal diffraction data were used to simulate the molecule-graphite interaction, first using molecular dynamics and then refining the results using density functional theory (DFT); finally, data obtained with DFT were used to rationalize atomic force microscopy (AFM) results.

PASOTRON high-energy microwave source

NASA Astrophysics Data System (ADS)

Goebel, Dan M.; Schumacher, Robert W.; Butler, Jennifer M.; Hyman, Jay, Jr.; Santoru, Joseph; Watkins, Ron M.; Harvey, Robin J.; Dolezal, Franklin A.; Eisenhart, Robert L.; Schneider, Authur J.

1992-04-01

A unique, high-energy microwave source, called PASOTRON (Plasma-Assisted Slow-wave Oscillator), has been developed. The PASOTRON utilizes a long-pulse E-gun and plasma- filled slow-wave structure (SWS) to produce high-energy pulses from a simple, lightweight device that utilizes no externally produced magnetic fields. Long pulses are obtained from a novel E-gun that employs a low-pressure glow discharge to provide a stable, high current- density electron source. The electron accelerator consists of a high-perveance, multi-aperture array. The E-beam is operated in the ion-focused regime where the plasma filling the SWS space-charge neutralizes the beam, and the self-pinch force compresses the beamlets and increases the beam current density. A scale-model PASOTRON, operating as a backward- wave oscillator in C-band with a 100-kV E-beam, has produced output powers in the 3 to 5 MW range and pulse lengths of over 100 microsecond(s) ec, corresponding to an integrated energy per pulse of up to 500 J. The E-beam to microwave-radiation power conversion efficiency is about 20%.

Precipitation estimation in mountainous terrain using multivariate geostatistics. Part I: structural analysis

USGS Publications Warehouse

Hevesi, Joseph A.; Istok, Jonathan D.; Flint, Alan L.

1992-01-01

Values of average annual precipitation (AAP) are desired for hydrologic studies within a watershed containing Yucca Mountain, Nevada, a potential site for a high-level nuclear-waste repository. Reliable values of AAP are not yet available for most areas within this watershed because of a sparsity of precipitation measurements and the need to obtain measurements over a sufficient length of time. To estimate AAP over the entire watershed, historical precipitation data and station elevations were obtained from a network of 62 stations in southern Nevada and southeastern California. Multivariate geostatistics (cokriging) was selected as an estimation method because of a significant (p = 0.05) correlation of r = .75 between the natural log of AAP and station elevation. A sample direct variogram for the transformed variable, TAAP = ln [(AAP) 1000], was fitted with an isotropic, spherical model defined by a small nugget value of 5000, a range of 190 000 ft, and a sill value equal to the sample variance of 163 151. Elevations for 1531 additional locations were obtained from topographic maps to improve the accuracy of cokriged estimates. A sample direct variogram for elevation was fitted with an isotropic model consisting of a nugget value of 5500 and three nested transition structures: a Gaussian structure with a range of 61 000 ft, a spherical structure with a range of 70 000 ft, and a quasi-stationary, linear structure. The use of an isotropic, stationary model for elevation was considered valid within a sliding-neighborhood radius of 120 000 ft. The problem of fitting a positive-definite, nonlinear model of coregionalization to an inconsistent sample cross variogram for TAAP and elevation was solved by a modified use of the Cauchy-Schwarz inequality. A selected cross-variogram model consisted of two nested structures: a Gaussian structure with a range of 61 000 ft and a spherical structure with a range of 190 000 ft. Cross validation was used for model selection and for comparing the geostatistical model with six alternate estimation methods. Multivariate geostatistics provided the best cross-validation results.

Development and Long-Term Stability of a Novel Microbial Fuel Cell BOD Sensor with MnO2 Catalyst

PubMed Central

Kharkwal, Shailesh; Tan, Yi Chao; Lu, Min; Ng, How Yong

2017-01-01

A novel microbial fuel cell (MFC)-based biosensor was designed for continuous monitoring of biochemical oxygen demand (BOD) in real wastewater. To lower the material cost, manganese dioxide (MnO2) was tested as an innovative cathode catalyst for oxygen reduction in a single chamber air-cathode MFC, and two different crystalline structures obtained during synthesis of MnO2 (namely β- and γ-MnO2) were compared. The BOD sensor was studied in a comprehensive way, using both sodium acetate solution and real domestic wastewater (DWW). The optimal performance of the sensor was obtained with a β-MnO2 catalyst, with R2 values of 0.99 and 0.98 using sodium acetate solution and DWW, respectively. The BOD values predicted by the β-MnO2 biosensor for DWW were in agreement with the BOD5 values, determined according to standard methods, with slight variations in the range from 3% to 12%. Finally, the long-term stability of the BOD biosensor was evaluated over 1.5 years. To the best of our knowledge, this is the first report of an MFC BOD sensor using an MnO2 catalyst at the cathode; the feasibility of using a low-cost catalyst in an MFC for online measurement of BOD in real wastewater broadens the scope of applications for such devices. PMID:28134838

Nuclear structure of bound states of asymmetric dark matter

NASA Astrophysics Data System (ADS)

Gresham, Moira I.; Lou, Hou Keong; Zurek, Kathryn M.

2017-11-01

Models of asymmetric dark matter (ADM) with a sufficiently attractive and long-range force give rise to stable bound objects, analogous to nuclei in the Standard Model, called nuggets. We study the properties of these nuggets and compute their profiles and binding energies. Our approach, applicable to both elementary and composite fermionic ADM, utilizes relativistic mean field theory, and allows a more systematic computation of nugget properties, over a wider range of sizes and force mediator masses, compared to previous literature. We identify three separate regimes of nugget property behavior corresponding to (1) nonrelativistic and (2) relativistic constituents in a Coulomb-like limit, and (3) saturation in an anti-Coulomb limit when the nuggets are large compared to the force range. We provide analytical descriptions for nuggets in each regime. Through numerical calculations, we are able to confirm our analytic descriptions and also obtain smooth transitions for the nugget profiles between all three regimes. We also find that over a wide range of parameter space, the binding energy in the saturation limit is an O (1 ) fraction of the constituent's mass, significantly larger than expectations in the nonrelativistic case. In a companion paper, we apply our results to the synthesis of ADM nuggets in the early Universe.

Structure and magnetism in Co/X, Fe/Si, and Fe/(FeSi) multilayers

NASA Astrophysics Data System (ADS)

Franklin, Michael Ray

Previous studies have shown that magnetic behavior in multilayers formed by repeating a bilayer unit comprised of a ferromagnetic layer and a non-magnetic spacer layer can be affected by small structural differences. For example, a macroscopic property such as giant magnetoresistance (GMR) is believed to depend significantly upon interfacial roughness. In this study, several complimentary structural probes were used to carefully characterize the structure of several sputtered multilayer systems-Co/Ag, Co/Cu, Co/Mo, Fe/Si, and Fe//[FeSi/]. X-ray diffraction (XRD) studies were used to examine the long-range structural order of the multilayers perpendicular to the plane of the layers. Transmission electron diffraction (TED) studies were used to probe the long-range order parallel to the layer plane. X-ray Absorption Fine Structure (XAFS) studies were used to determine the average local structural environment of the ferromagnetic atoms. For the Co/X systems, a simple correlation between crystal structure and saturation magnetization is discovered for the Co/Mo system. For the Fe/X systems, direct evidence of an Fe-silicide is found for the /[FeSi/] spacer layer but not for the Si spacer layer. Additionally, differences were observed in the magnetic behavior between the Fe in the nominally pure Fe layer and the Fe contained in the /[FeSi/] spacer layers.

Dark matter and the equivalence principle

NASA Technical Reports Server (NTRS)

Frieman, Joshua A.; Gradwohl, Ben-Ami

1991-01-01

If the dark matter in galaxies and clusters is nonbaryonic, it can interact with additional long-range fields that are invisible to experimental tests of the equivalence principle. The astrophysical and cosmological implications of a long-range force coupled only to the dark matter are discussed and rather tight constraints on its strength are found. If the force is repulsive (attractive), the masses of galaxy groups and clusters (and the mean density of the universe inferred from them) have been systematically underestimated (overestimated). Such an interaction also has unusual implications for the growth of large-scale structure.

A repetitive S-band long-pulse relativistic backward-wave oscillator.

PubMed

Jin, Zhenxing; Zhang, Jun; Yang, Jianhua; Zhong, Huihuang; Qian, Baoliang; Shu, Ting; Zhang, Jiande; Zhou, Shengyue; Xu, Liurong

2011-08-01

This paper presents both numerical and experimental studies of a repetitive S-band long-pulse relativistic backward-wave oscillator. The dispersion relation curve of the main slow-wave structure is given by the numerical calculation. Experimental results show that a 1 GW microwaves with pulse duration of about 100 ns (full width of half magnitude) under 10 Hz repetitive operation mode are obtained. The microwave frequency is 3.6 GHz with the dominant mode of TM(01), and power conversion efficiency is about 20%. The single pulse energy is about 100 J. The experimental results are in good agreement with the simulation ones. By analyzing the experimental phenomenon, we obtain the conclusion that the explosive emission on the surface of the electrodynamics structure in intense radio frequency field mainly leads to the earlier unexpected termination of microwave output.

Revisiting long-range dependence in annual precipitation

NASA Astrophysics Data System (ADS)

Iliopoulou, Theano; Papalexiou, Simon Michael; Markonis, Yannis; Koutsoyiannis, Demetris

2018-01-01

Long-range dependence (LRD), the so-called Hurst-Kolmogorov behaviour, is considered to be an intrinsic characteristic of most natural processes. This behaviour manifests itself by the prevalence of slowly decaying autocorrelation function and questions the Markov assumption, often habitually employed in time series analysis. Herein, we investigate the dependence structure of annual rainfall using a large set, comprising more than a thousand stations worldwide of length 100 years or more, as well as a smaller number of paleoclimatic reconstructions covering the last 12,000 years. Our findings suggest weak long-term persistence for instrumental data (average H = 0.59), which becomes stronger with scale, i.e. in the paleoclimatic reconstructions (average H = 0.75).

Tomographic models and seismotectonics of the Reggio Emilia region, Italy

NASA Astrophysics Data System (ADS)

Ciaccio, M. G.; Chiarabba, C.

2002-02-01

The aim of this study is to define the Vp and Vp/Vs structure of the fault zone ruptured by the M L 5.1 earthquake of October 15, 1996 which occurred near Reggio Emilia (central-northern Italy). A 1-month-long seismic sequence followed the mainshock and occurred in a small region along the outer border of the northern Apenninic belt, at depth ranging between 10 and 17 km. P- and S-wave arrival times from 304 aftershocks recorded by two local dense seismic arrays installed in the epicentral region have been inverted to obtain one- and three-dimensional velocity models by using state of the art local earthquake tomographic techniques. Velocity models and aftershock relocation help us to infer the seismotectonic of the region. Earthquakes originated along a NW-dipping backthrust of a NE-trending main thrust, composing the western part of the broad Ferrara Arc. A main high Vp and high Vp/Vs region delineates a pop-up structure in the center of the area. The high Vp/Vs within the pop-up structure supports the presence of a zone with increased pore pressure. The hypocentral depth of both mainshock and aftershocks is greater than those usually found for the main seismogenic regions of the Apenninic belt. P-wave velocity values in the seismogenic area, obtained by tomography, are compatible with rocks of the Mesozoic cover and suggest that seismicity occurred within the Mesozoic units stack at present by compressional tectonics.

Optimization of optical systems.

PubMed

Champagne, E B

1966-11-01

The power signal-to-noise ratios for coherent and noncoherent optical detection are presented, with the expression for noncoherent detection being examined in detail. It is found that for the long range optical system to compete with its microwave counterpart it is necessary to optimize the optical system. The optical system may be optimized by using coherent detection, or noncoherent detection if the signal is the dominate noise factor. A design procedure is presented which, in principle, always allows one to obtain signal shot-noise limited operation with noncoherent detection if pulsed operation is used. The technique should make reasonable extremely long range, high data rate systems of relatively simple design.

Long wavelength (>1.55 {mu}m) room temperature emission and anomalous structural properties of InAs/GaAs quantum dots obtained by conversion of In nanocrystals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Urbanczyk, A.; Keizer, J. G.; Koenraad, P. M.

2013-02-18

We demonstrate that molecular beam epitaxy-grown InAs quantum dots (QDs) on (100) GaAs obtained by conversion of In nanocrystals enable long wavelength emission in the InAs/GaAs material system. At room temperature they exhibit a broad photoluminescence band that extends well beyond 1.55 {mu}m. We correlate this finding with cross-sectional scanning tunneling microscopy measurements. They reveal that the QDs are composed of pure InAs which is in agreement with their long-wavelength emission. Additionally, the measurements reveal that the QDs have an anomalously undulated top surface which is very different to that observed for Stranski-Krastanow grown QDs.

Economic project perspectives: An overview of the impact resulting from recent advances in satellite meteorology

NASA Technical Reports Server (NTRS)

Smith, K. R.; Boness, F. H.

1972-01-01

The impact of advanced satellite meteorology on long range weather forecasts, agriculture, commerce, and resource utilization are examined. All data are geared to obtaining a picture of various user needs and possible benefits.

Fe-oxidizing microbes are hydrothermal vent ecosystem engineers at the Loihi Seamount (Invited)

NASA Astrophysics Data System (ADS)

Chan, C. S.; McAllister, S.; Leavitt, A.; Emerson, D.; Moyer, C. L.; Glazer, B. T.

2013-12-01

Microaerophilic Fe-oxidizing microorganisms (FeOM) colonize gradients of Fe(II) and oxygen, taking advantage of the available chemical energy. Vast communities of FeOM proliferate at deep sea hydrothermal vents, forming mineralized mats that range from centimeters to meters thick. Because these mats structure the environment for both FeOM and the entire microbial community, the Fe-oxidizers are acting as ecosystem engineers. What organisms are responsible for initiating these mats, and how does the physical structure and community composition develop as the mats mature? By connecting structure, function, and ecology, we can better interpret modern mat structures, as well as ancient fossilized mats. We have been studying Fe microbial mats at Loihi Seamount in Hawaii, a long-term study site that has become a model for Fe oxidation in marine hydrothermal systems. Recent improvements in ROV imaging systems allow us to see a great range of mat textures and colors, which may represent diverse habitats and/or different stages of mat development. With improved imaging and sampling techniques, we have been able to obtain discrete, intact samples of these delicate microbial mats. Previous bulk sampling methods showed that mats consist of a mixture of Fe-mineralized morphologies. Our analyses of intact mats show that mats are initiated by one type of structure-former (either a stalk-former like Mariprofundus ferrooxydans or a Zetaproteobacterial sheath-former). These microbes may be the vanguard organisms that stabilize chemical gradients in this dynamic environment, allowing colonization by other organisms (evidenced by branching tubes, fibrillar nests, and other morphologies). We will show evidence of the composition and development of these mats, and discuss parallels between these marine Fe mats and their freshwater counterparts, supporting the idea that FeOM engineer environments favorable for growth.

High dynamic range imaging by pupil single-mode filtering and remapping

NASA Astrophysics Data System (ADS)

Perrin, G.; Lacour, S.; Woillez, J.; Thiébaut, É.

2006-12-01

Because of atmospheric turbulence, obtaining high angular resolution images with a high dynamic range is difficult even in the near-infrared domain of wavelengths. We propose a novel technique to overcome this issue. The fundamental idea is to apply techniques developed for long baseline interferometry to the case of a single-aperture telescope. The pupil of the telescope is broken down into coherent subapertures each feeding a single-mode fibre. A remapping of the exit pupil allows interfering all subapertures non-redundantly. A diffraction-limited image with very high dynamic range is reconstructed from the fringe pattern analysis with aperture synthesis techniques, free of speckle noise. The performances of the technique are demonstrated with simulations in the visible range with an 8-m telescope. Raw dynamic ranges of 1:106 can be obtained in only a few tens of seconds of integration time for bright objects.

Inefficiency in Latin-American market indices

NASA Astrophysics Data System (ADS)

Zunino, L.; Tabak, B. M.; Pérez, D. G.; Garavaglia, M.; Rosso, O. A.

2007-11-01

We explore the deviations from efficiency in the returns and volatility returns of Latin-American market indices. Two different approaches are considered. The dynamics of the Hurst exponent is obtained via a wavelet rolling sample approach, quantifying the degree of long memory exhibited by the stock market indices under analysis. On the other hand, the Tsallis q entropic index is measured in order to take into account the deviations from the Gaussian hypothesis. Different dynamic rankings of inefficieny are obtained, each of them contemplates a different source of inefficiency. Comparing with the results obtained for a developed country (US), we confirm a similar degree of long-range dependence for our emerging markets. Moreover, we show that the inefficiency in the Latin-American countries comes principally from the non-Gaussian form of the probability distributions.

Pulse-compression ghost imaging lidar via coherent detection.

PubMed

Deng, Chenjin; Gong, Wenlin; Han, Shensheng

2016-11-14

Ghost imaging (GI) lidar, as a novel remote sensing technique, has been receiving increasing interest in recent years. By combining pulse-compression technique and coherent detection with GI, we propose a new lidar system called pulse-compression GI lidar. Our analytical results, which are backed up by numerical simulations, demonstrate that pulse-compression GI lidar can obtain the target's spatial intensity distribution, range and moving velocity. Compared with conventional pulsed GI lidar system, pulse-compression GI lidar, without decreasing the range resolution, is easy to obtain high single pulse energy with the use of a long pulse, and the mechanism of coherent detection can eliminate the influence of the stray light, which is helpful to improve the detection sensitivity and detection range.

Experiment evaluation of speckle suppression efficiency of 2D quasi-spiral M-sequence-based diffractive optical element.

PubMed

Lapchuk, A; Pashkevich, G A; Prygun, O V; Yurlov, V; Borodin, Y; Kryuchyn, A; Korchovyi, A A; Shylo, S

2015-10-01

The quasi-spiral 2D diffractive optical element (DOE) based on M-sequence of length N=15 is designed and manufactured. The speckle suppression efficiency by the DOE rotation is measured. The speckle suppression coefficients of 10.5, 6, and 4 are obtained for green, violet, and red laser beams, respectively. The results of numerical simulation and experimental data show that the quasi-spiral binary DOE structure can be as effective in speckle reduction as a periodic 2D DOE structure. The numerical simulation and experimental results show that the speckle suppression efficiency of the 2D DOE structure decreases approximately twice at the boundaries of the visible range. It is shown that a replacement of this structure with the bilateral 1D DOE allows obtaining the maximum speckle suppression efficiency in the entire visible range of light.

Synthesis and characterization of semiaromatic copolyamide 10T/1014 with high performance and flexibility

PubMed Central

Feng, Wutong; Zou, Guangji; Ren, Zhonglai; Ji, Junhui

2018-01-01

Abstract Poly (decamethylene terephthalamide) (PA10T) is a kind of engineering plastics with high strength and high modulus, but one of its disadvantages is its low elongation at break. In order to improve the flexibility of PA10T, one aliphatic comonomer with a long alkyl chain is introduced to the molecular chain of PA10T. Then long chain semiaromatic copolyamides 10T/1014 were synthesized with different contents of 1014 units by polycondensation reaction of 1,10-diaminodecane, terephthalic acid and 1,12-dodecanedicarboxylic acid in deionized water. The intrinsic viscosities of the resultant polyamides ranged from 0.90 to 1.03 dL/g were obtained. The chemical and crystal structures of the copolymers were characterized by FTIR, 1H-NMR and WAXD. These copolyamides exhibited outstanding thermal properties with melting points range of 306–295 °C and degradation temperatures range of 479–472 °C at maximum degradation rate, and also have a wider processing window than PA10T. The tensile strength of PA10T/1014 copolymers decreased gradually from 80.02 to 72.95 MPa as the content of 1014 units increasing from 5 to 20 mol %, while the elongation at break increased significantly from 57 to 150%. The moisture content of 10T/1014 copolyamides decreased with increasing the 1014 unit contents. It suggests that 10T/1014 copolyamides could be a kind of promising heat-resistant engineering thermoplastic in the future applications. PMID:29706846

Influence of reabsorption and reemission on stimulated Raman scattering of polymethine dyes in multiple scattering media

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yashchuk, V P; Komyshan, A O; Smaliuk, A P

2013-12-31

It is shown that reabsorption of the luminescence radiation in the range of its overlapping with the absorption spectrum and the following reemission to a long-wavelength range may noticeably affect the process of stimulated Raman scattering (SRS) in polymethine dyes in multiple scattering media (MSM). This is related to the fact that SRS in such media occurs jointly with the random lasing (RL), which favors SRS and makes up with it a united nonlinear process. Reemission into the long-wavelength spectrum range amplified in MSM causes the RL spectrum to shift to longer wavelengths and initiates the long-wavelength band of RL,more » in which a main part of the lasing energy is concentrated. This weakens or completely stops the SRS if the band is beyond the range of possible spectral localisation of Stokes lines. This process depends on the efficiency of light scattering, dye concentration, temperature and pump intensity; hence, there exist optimal values of these parameters for obtaining SRS in MSM. (nonlinear optical phenomena)« less

Long range ultra-high frequency (UHF) radio frequency identification (RFID) antenna design

NASA Astrophysics Data System (ADS)

Reynolds, Nathan D.

There is an ever-increasing demand for radio frequency identification (RFID) tags that are passive, long range, and mountable on multiple surfaces. Currently, RFID technology is utilized in numerous applications such as supply chain management, access control, and public transportation. With the combination of sensory systems in recent years, the applications of RFID technology have been extended beyond tracking and identifying. This extension includes applications such as environmental monitoring and healthcare applications. The available sensory systems usually operate in the medium or high frequency bands and have a low read range. However, the range limitations of these systems are being overcome by the development of RFID sensors focused on utilizing tags in the ultra-high frequency (UHF) band. Generally, RFID tags have to be mounted to the object that is being identified. Often the objects requiring identification are metallic. The inherent properties of metallic objects have substantial effects on nearby electromagnetic radiation; therefore, the operation of the tag antenna is affected when mounted on a metallic surface. This outlines one of the most challenging problems for RFID systems today: the optimization of tag antenna performance in a complex environment. In this research, a novel UHF RFID tag antenna, which has a low profile, long range, and is mountable on metallic surfaces, is designed analytically and simulated using a 3-D electromagnetic simulator, ANSYS HFSS. A microstrip patch antenna is selected as the antenna structure, as patch antennas are low profile and suitable for mounting on metallic surfaces. Matching and theoretical models of the microstrip patch antenna are investigated. Once matching and theory of a microstrip patch antenna is thoroughly understood, a unique design technique using electromagnetic band gap (EBG) structures is explored. This research shows that the utilization of an EBG structure in the patch antenna design yields an improvement in gain, or range, and in the ability to be mounted on multiple metallic surfaces.

Mechanical Response Analysis of Long-life Asphalt Pavement Structure of Yunluo High-speed on the Semi-rigid Base

NASA Astrophysics Data System (ADS)

Liu, Feng; Wu, Chuanhai; Xu, Xinquan; Li, Hao; Wang, Zhixiang

2018-01-01

In order to grasp the rule of the strain change of the semi-rigid asphalt pavement structure under the FWD load and provide a reliable theoretical and practical basis for the design of the pavement structure, based on the test section of Guangdong Yunluo expressway, taking FWD as the loading tool, by using the finite element analysis software ANSYS, the internal variation rules of each pavement structural layer were obtained. Based on the results of the theoretical analysis, the measured strain sensor was set up in the corresponding layer of the pavement structure, and the strain test plan was determined. Based on the analysis of the strain data obtained from several structural layers and field monitoring, the rationality of the type pavement structure and the strain test scheme were verified, so as to provide useful help for the design and the maintenance of the pavement structure.

Sources and geographic origin of particulate matter in urban areas of the Danube macro-region: The cases of Zagreb (Croatia), Budapest (Hungary) and Sofia (Bulgaria).

PubMed

Perrone, M G; Vratolis, S; Georgieva, E; Török, S; Šega, K; Veleva, B; Osán, J; Bešlić, I; Kertész, Z; Pernigotti, D; Eleftheriadis, K; Belis, C A

2018-04-01

The contribution of main PM pollution sources and their geographic origin in three urban sites of the Danube macro-region (Zagreb, Budapest and Sofia) were determined by combining receptor and Lagrangian models. The source contribution estimates were obtained with the Positive Matrix Factorization (PMF) receptor model and the results were further examined using local wind data and backward trajectories obtained with FLEXPART. Potential Source Contribution Function (PSCF) analysis was applied to identify the geographical source areas for the PM sources subject to long-range transport. Gas-to-particle transformation processes and primary emissions from biomass burning are the most important contributors to PM in the studied sites followed by re-suspension of soil (crustal material) and traffic. These four sources can be considered typical of the Danube macro-region because they were identified in all the studied locations. Long-range transport was observed of: a) sulphate-enriched aged aerosols, deriving from SO 2 emissions in combustion processes in the Balkans and Eastern Europe and b) dust from the Saharan and Karakum deserts. The study highlights that PM pollution in the studied urban areas of the Danube macro-region is the result of both local sources and long-range transport from both EU and no-EU areas. Copyright © 2017 The Authors. Published by Elsevier B.V. All rights reserved.

Fractional-wrapped branes with rotation, linear motion and background fields

NASA Astrophysics Data System (ADS)

Maghsoodi, Elham; Kamani, Davoud

2017-09-01

We obtain two boundary states corresponding to the two folds of a fractional-wrapped Dp-brane, i.e. the twisted version under the orbifold C2 /Z2 and the untwisted version. The brane has rotation and linear motion, in the presence of the following background fields: the Kalb-Ramond tensor, a U (1) internal gauge potential and a tachyon field. The rotation and linear motion are inside the volume of the brane. The brane lives in the d-dimensional spacetime, with the orbifold-toroidal structure Tn ×R 1 , d - n - 5 ×C2 /Z2 in the twisted sector. Using these boundary states we calculate the interaction amplitude of two parallel fractional Dp-branes with the foregoing setup. Various properties of this amplitude such as the long-range behavior will be analyzed.

Variable Stars with the Kepler Space Telescope

NASA Astrophysics Data System (ADS)

Molnár, L.; Szabó, R.; Plachy, E.

2016-12-01

The Kepler space telescope has revolutionized our knowledge about exoplanets and stars and is continuing to do so in the K2 mission. The exquisite photometric precision, together with the long, uninterrupted observations opened up a new way to investigate the structure and evolution of stars. Asteroseismology, the study of stellar oscillations, allowed us to investigate solar-like stars, and to peer into the insides of red giants and massive stars. But many discoveries have been made about classical variable stars, too, ranging from pulsators like Cepheids and RR Lyraes to eclipsing binary stars and cataclysmic variables, and even supernovae. In this review, which is far from an exhaustive summary of all results obtained with Kepler, we collected some of the most interesting discoveries, and ponder on the role for amateur observers in this golden era of stellar astrophysics.

Effect of van der Waals interactions on the stability of SiC polytypes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kawanishi, Sakiko, E-mail: s-kawa@tagen.tohoku.ac.jp; Mizoguchi, Teruyasu

2016-05-07

Density functional theory calculations with a correction of the long-range dispersion force, namely, the van der Waals (vdW) force, are performed for SiC polytypes. The lattice parameters are in good agreement with those obtained from the experiments. Furthermore, the stability of the polytypes in the experiments, which show 3C-SiC as the most stable, is reproduced by the present calculations. The effects of the vdW force on the electronic structure and the stability of polytypes are discussed. We observe that the vdW interaction is more sensitive to the cubic site than the hexagonal site. Thus, the influence of the vdW forcemore » increases with decreasing the hexagonality of the polytype, which results in the confirmation that the most stable polytype is 3C-SiC.« less

Large-Scale Chaos and Fluctuations in Active Nematics

NASA Astrophysics Data System (ADS)

Ngo, Sandrine; Peshkov, Anton; Aranson, Igor S.; Bertin, Eric; Ginelli, Francesco; Chaté, Hugues

2014-07-01

We show that dry active nematics, e.g., collections of shaken elongated granular particles, exhibit large-scale spatiotemporal chaos made of interacting dense, ordered, bandlike structures in a parameter region including the linear onset of nematic order. These results are obtained from the study of both the well-known (deterministic) hydrodynamic equations describing these systems and of the self-propelled particle model they were derived from. We prove, in particular, that the chaos stems from the generic instability of the band solution of the hydrodynamic equations. Revisiting the status of the strong fluctuations and long-range correlations in the particle model, we show that the giant number fluctuations observed in the chaotic phase are a trivial consequence of density segregation. However anomalous, curvature-driven number fluctuations are present in the homogeneous quasiordered nematic phase and characterized by a nontrivial scaling exponent.

Population genetic structure and long-distance dispersal of a recently expanding migratory bird.

PubMed

Ramos, Raül; Song, Gang; Navarro, Joan; Zhang, Ruiying; Symes, Craig T; Forero, Manuela G; Lei, Fumin

2016-06-01

Long-distance dispersal events and their derivable increases of genetic diversity have been highlighted as important ecological and evolutionary determinants that improve performances of range-expanding species. In the context of global environmental change, specific dispersal strategies have to be understood and foreseen if we like to prevent general biodiversity impoverishment or the spread of allochthonous diseases. We explored the genetic structure and potential population mixing on the recently range-expanding European bee-eater Merops apiaster. In addition, the species is suspected of harbouring and disseminating the most relevant disease for bees and apiculture, Nosema microsporidia. In agreement with complementary ringing recovery data and morphometric measurements, genetic results on two mitochondrial genes and 12 microsatellites showed a reasonably well-structured population partitioning along its breeding distribution. Microsatellite results indicated that not only did a few birds recently disperse long distance during their return migrations and change their natal breeding areas, but also that a group of allochthonous birds together founded a new colony. Although we did not provide evidence on the direct implication of birds in the widespread of Nosema parasites, our finding on the long-distance dispersal of bird flocks between remote breeding colonies adds concern about the role of European bee-eaters in the spread of such disease at a large, inter-continental scale. Copyright © 2016 Elsevier Inc. All rights reserved.

26 CFR 1.1446-3 - Time and manner of calculating and paying over the 1446 tax.

Code of Federal Regulations, 2010 CFR

2010-04-01

... partner (e.g., long-term capital gain allocable to a non-corporate partner, unrecaptured section 1250 gain... partnership structures). However, a foreign partner may not obtain an early refund of such amounts under the...-5(b) (relating to tiered partnership structures). (ii) Substantiation for purposes of claiming the...

Modulation of Small-scale Turbulence Structure by Large-scale Motions in the Absence of Direct Energy Transfer.

NASA Astrophysics Data System (ADS)

Brasseur, James G.; Juneja, Anurag

1996-11-01

Previous DNS studies indicate that small-scale structure can be directly altered through ``distant'' dynamical interactions by energetic forcing of the large scales. To remove the possibility of stimulating energy transfer between the large- and small-scale motions in these long-range interactions, we here perturb the large scale structure without altering its energy content by suddenly altering only the phases of large-scale Fourier modes. Scale-dependent changes in turbulence structure appear as a non zero difference field between two simulations from identical initial conditions of isotropic decaying turbulence, one perturbed and one unperturbed. We find that the large-scale phase perturbations leave the evolution of the energy spectrum virtually unchanged relative to the unperturbed turbulence. The difference field, on the other hand, is strongly affected by the perturbation. Most importantly, the time scale τ characterizing the change in in turbulence structure at spatial scale r shortly after initiating a change in large-scale structure decreases with decreasing turbulence scale r. Thus, structural information is transferred directly from the large- to the smallest-scale motions in the absence of direct energy transfer---a long-range effect which cannot be explained by a linear mechanism such as rapid distortion theory. * Supported by ARO grant DAAL03-92-G-0117

Two-dimensional melting of colloids with long-range attractive interactions.

PubMed

Du, Di; Doxastakis, Manolis; Hilou, Elaa; Biswal, Sibani Lisa

2017-02-22

The solid-liquid melting transition in a two-dimensional (2-D) attractive colloidal system is visualized using superparamagnetic colloids that interact through a long-range isotropic attractive interaction potential, which is induced using a high-frequency rotating magnetic field. Various experiments, supported by Monte Carlo simulations, are carried out over a range of interaction potentials and densities to determine structure factors, Lindermann parameters, and translational and orientational order parameters. The system shows a first-order solid-liquid melting transition. Simulations and experiments suggest that dislocations and disclinations simultaneously unbind during melting. This is in direct contrast with reports of 2-D melting of paramagnetic particles that interact with a repulsive interaction potential.

Molecular- and nm-scale Investigation of the Structure and Compositional Heterogeneity of Naturally Occurring Ferrihydrite

NASA Astrophysics Data System (ADS)

Cismasu, C.; Michel, F. M.; Stebbins, J. F.; Tcaciuc, A. P.; Brown, G. E.

2008-12-01

Ferrihydrite is a hydrated Fe(III) nano-oxide that forms in vast quantities in contaminated acid mine drainage environments. As a result of its high surface area, ferrihydrite is an important environmental sorbent, and plays an essential role in the geochemical cycling of pollutant metal(loid)s in these settings. Despite its environmental relevance, this nanomineral remains one of the least understood environmental solids in terms of its structure (bulk and surface), compositional variations, and the factors affecting its reactivity. Under natural aqueous conditions, ferrihydrite often precipitates in the presence of several inorganic compounds such as aluminum, silica, arsenic, etc., or in the presence of organic matter. These impurities can affect the molecular-level structure of naturally occurring ferrihydrite, thus modifying fundamental properties that are directly correlated with solid-phase stability and surface reactivity. Currently there exists a significant gap in our understanding of the structure of synthetic vs. natural ferrihydrites, due to the inherent difficulties associated to the investigation of these poorly crystalline nanophases. In this study, we combined synchrotron- and laboratory-based techniques to characterize naturally occurring ferrihydrite from an acid mine drainage system situated at the New Idria mercury mine in California. We used high-energy X-ray total scattering and pair distribution function analysis to elucidate quantitative structural details of these samples. We have additionally used scanning transmission X-ray microscopy high resolution imaging (30 nm) to evaluate the spatial relationship of major elements Si, Al, and C within ferrihydrite. Al, Si and C K-edge near- edge X-ray absorption fine structure spectroscopy and 27Al nuclear magnetic resonance spectroscopy were used to obtain short-range structural information. By combining these techniques we attain the highest level of resolution permitted by current analytical methods to study such naturally occurring nanomaterials, both at the molecular- and nm-scale. This work provides structural information at the short-, medium- and long- range, as well as evidence of compositional heterogeneity, and mineral/organic matter associations.

Hippocampal Structure Predicts Statistical Learning and Associative Inference Abilities during Development.

PubMed

Schlichting, Margaret L; Guarino, Katharine F; Schapiro, Anna C; Turk-Browne, Nicholas B; Preston, Alison R

2017-01-01

Despite the importance of learning and remembering across the lifespan, little is known about how the episodic memory system develops to support the extraction of associative structure from the environment. Here, we relate individual differences in volumes along the hippocampal long axis to performance on statistical learning and associative inference tasks-both of which require encoding associations that span multiple episodes-in a developmental sample ranging from ages 6 to 30 years. Relating age to volume, we found dissociable patterns across the hippocampal long axis, with opposite nonlinear volume changes in the head and body. These structural differences were paralleled by performance gains across the age range on both tasks, suggesting improvements in the cross-episode binding ability from childhood to adulthood. Controlling for age, we also found that smaller hippocampal heads were associated with superior behavioral performance on both tasks, consistent with this region's hypothesized role in forming generalized codes spanning events. Collectively, these results highlight the importance of examining hippocampal development as a function of position along the hippocampal axis and suggest that the hippocampal head is particularly important in encoding associative structure across development.

The accuracy comparison between ARFIMA and singular spectrum analysis for forecasting the sales volume of motorcycle in Indonesia

NASA Astrophysics Data System (ADS)

Sitohang, Yosep Oktavianus; Darmawan, Gumgum

2017-08-01

This research attempts to compare between two forecasting models in time series analysis for predicting the sales volume of motorcycle in Indonesia. The first forecasting model used in this paper is Autoregressive Fractionally Integrated Moving Average (ARFIMA). ARFIMA can handle non-stationary data and has a better performance than ARIMA in forecasting accuracy on long memory data. This is because the fractional difference parameter can explain correlation structure in data that has short memory, long memory, and even both structures simultaneously. The second forecasting model is Singular spectrum analysis (SSA). The advantage of the technique is that it is able to decompose time series data into the classic components i.e. trend, cyclical, seasonal and noise components. This makes the forecasting accuracy of this technique significantly better. Furthermore, SSA is a model-free technique, so it is likely to have a very wide range in its application. Selection of the best model is based on the value of the lowest MAPE. Based on the calculation, it is obtained the best model for ARFIMA is ARFIMA (3, d = 0, 63, 0) with MAPE value of 22.95 percent. For SSA with a window length of 53 and 4 group of reconstructed data, resulting MAPE value of 13.57 percent. Based on these results it is concluded that SSA produces better forecasting accuracy.

Feasibility study of electron transfer quantum well infrared photodetectors for spectral tuning in the long-wave infrared band

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jolley, Greg; Dehdashti Akhavan, Nima; Umana-Membreno, Gilberto

An electron transfer quantum well infrared photodetector (QWIP) consisting of repeating units of two coupled quantum wells (QWs) is capable of exhibiting a two color voltage dependent spectral response. However, significant electron transfer between the coupled QWs is required for spectral tuning, which may require the application of relatively high electric fields. Also, the band structure of coupled quantum wells is more complicated in comparison to a regular quantum well and, therefore, it is not always obvious if an electron transfer QWIP can be designed such that it meets specific performance characteristics. This paper presents a feasibility study of themore » electron transfer QWIP and its suitability for spectral tuning. Self consistent calculations have been performed of the bandstructure and the electric field that results from electron population within the quantum wells, from which the optical characteristics have been obtained. The band structure, spectral response, and the resonant final state energy locations have been compared with standard QWIPs. It is shown that spectral tuning in the long-wave infrared band can be achieved over a wide wavelength range of several microns while maintaining a relatively narrow spectral response FWHM. However, the total absorption strength is more limited in comparison to a standard QWIP, since the higher QW doping densities require much higher electric fields for electron transfer.« less

Short- and long-time diffusion and dynamic scaling in suspensions of charged colloidal particles

NASA Astrophysics Data System (ADS)

Banchio, Adolfo J.; Heinen, Marco; Holmqvist, Peter; Nägele, Gerhard

2018-04-01

We report on a comprehensive theory-simulation-experimental study of collective and self-diffusion in concentrated suspensions of charge-stabilized colloidal spheres. In theory and simulation, the spheres are assumed to interact directly by a hard-core plus screened Coulomb effective pair potential. The intermediate scattering function, fc(q, t), is calculated by elaborate accelerated Stokesian dynamics (ASD) simulations for Brownian systems where many-particle hydrodynamic interactions (HIs) are fully accounted for, using a novel extrapolation scheme to a macroscopically large system size valid for all correlation times. The study spans the correlation time range from the colloidal short-time to the long-time regime. Additionally, Brownian Dynamics (BD) simulation and mode-coupling theory (MCT) results of fc(q, t) are generated where HIs are neglected. Using these results, the influence of HIs on collective and self-diffusion and the accuracy of the MCT method are quantified. It is shown that HIs enhance collective and self-diffusion at intermediate and long times. At short times self-diffusion, and for wavenumbers outside the structure factor peak region also collective diffusion, are slowed down by HIs. MCT significantly overestimates the slowing influence of dynamic particle caging. The dynamic scattering functions obtained in the ASD simulations are in overall good agreement with our dynamic light scattering (DLS) results for a concentration series of charged silica spheres in an organic solvent mixture, in the experimental time window and wavenumber range. From the simulation data for the time derivative of the width function associated with fc(q, t), there is indication of long-time exponential decay of fc(q, t), for wavenumbers around the location of the static structure factor principal peak. The experimental scattering functions in the probed time range are consistent with a time-wavenumber factorization scaling behavior of fc(q, t) that was first reported by Segrè and Pusey [Phys. Rev. Lett. 77, 771 (1996)] for suspensions of hard spheres. Our BD simulation and MCT results predict a significant violation of exact factorization scaling which, however, is approximately restored according to the ASD results when HIs are accounted for, consistent with the experimental findings for fc(q, t). Our study of collective diffusion is amended by simulation and theoretical results for the self-intermediate scattering function, fs(q, t), and its non-Gaussian parameter α2(t) and for the particle mean squared displacement W(t) and its time derivative. Since self-diffusion properties are not assessed in standard DLS measurements, a method to deduce W(t) approximately from fc(q, t) is theoretically validated.

The triathlon of magnetic actuation: Rolling, propelling, swimming with a single magnetic material

PubMed Central

Vach, Peter J.; Faivre, Damien

2015-01-01

Magnetic actuation of microscopic devices in a liquid environment has been achieved in various ways, which can be grouped into rolling, propelling and swimming. Previous actuators were designed with a focus on one particular type of magnetic actuation. We have shown earlier that efficient magnetic propellers can be selected from randomly shaped magnetic nanostructures synthesized in solution. Here we show that these synthesized nanostructures can be used for all three types of magnetic actuation. Whereas it might not be surprising that single structures can roll in addition to propelling, swimming is unexpectedly also observed using the same material. In this case, however, the magnetically guided self-assembly of several individual particles into chain-like structures is necessary to obtain swimmers, since individual rigid nanostructures cannot swim. Interestingly, the direction of the swimming motion is not necessarily parallel to the long axis of the chain-like assembly, a finding that had been theoretically expected but experimentally not observed so far. Our findings show that the range of structures that can be effectively actuated by external magnetic fields is much broader than assumed until now. This could open up new opportunities for the design of magnetically actuated devices. PMID:25791721

Lifetime of a Chemically Bound Helium Compound

NASA Technical Reports Server (NTRS)

Chaban, Galina M.; Lundell, Jan; Gerber, R. Benny; Kwak, Dochan (Technical Monitor)

2001-01-01

The rare-gas atoms are chemically inert, to an extent unique among all elements. This is due to the stable electronic structure of the atoms. Stable molecules with chemically bound rare-gas atoms are, however, known. A first such compound, XePtF6, W2S prepared in 1962 and since then a range of molecules containing radon, xenon and krypton have been obtained. Most recently, a first stable chemically bound compound of argon was prepared, leaving neon and helium as the only elements for which stable chemically bound molecules are not yet known. Electronic structure calculations predict that a metastable species HHeF exists, but significance of the result depends on the unknown lifetime. Here we report quantum dynamics calculations of the lifetime of HHeF, using accurate interactions computed from electronic structure theory. HHeF is shown to disintegrate by tunneling through energy barriers into He + HF and H + He + F the first channel greatly dominating. The lifetime of HHeF is more than 120 picoseconds, that of DHeF is 14 nanoseconds. The relatively long lifetimes are encouraging for the preparation prospects of this first chemically bound helium compound.

Hydrothermal Synthesis of Nanostructured Vanadium Oxides

PubMed Central

Livage, Jacques

2010-01-01

A wide range of vanadium oxides have been obtained via the hydrothermal treatment of aqueous V(V) solutions. They exhibit a large variety of nanostructures ranging from molecular clusters to 1D and 2D layered compounds. Nanotubes are obtained via a self-rolling process while amazing morphologies such as nano-spheres, nano-flowers and even nano-urchins are formed via the self-assembling of nano-particles. This paper provides some correlation between the molecular structure of precursors in the solution and the nanostructure of the solid phases obtained by hydrothermal treatment. PMID:28883325

Impact of long-pass interferential filters on dark current and background light rejection in Silicon Photomultipliers

NASA Astrophysics Data System (ADS)

Mazzillo, M.; Sciuto, A.; Libertino, S.; Lombardo, S.; Fallica, G.

2018-02-01

There is an increasing interest in using Silicon Photomultipliers (SiPMs) in emerging applications where the detectors have to operate in ambient environment with high sensitivity and fast timing response in combination with narrow bandwidth light emitting sources like LEDs or VCSELs. The need to use large area detectors for optimizing the light collection efficiency, due to the low optical fluxes to be usually detected, imposes the optimization of the SiPM performance in specific wavelength ranges (usually visible or near infrared), to fully exploit the single photon sensitivity of these detectors and not to reduce at the same time their dynamic range. The use of proper optical long-pass filters on the detector's package can represent a suitable way to reach both these targets, through the reduction of environmental light absorption. Here we present the preliminary results obtained from the characterization of n+-p SiPMs with commercial long-pass filters with increasing cut-on wavelength in the range 500 nm-900 nm glued on the top side of the detector's package. The performance of the detectors has been evaluated in terms of dark current variation induced by the use of the filters and background light rejection under the illumination of white fluorescent lamps. The relevant reduction observed in the dark current (up to 90% at 13 V overvoltage) and the consistent reduction of stray light absorption (up to 90% at 3 V overvoltage with a 900 nm cut-on wavelength long-pass filter) are the main characterization results obtained and shown in this paper.

Dipole-induced exchange bias.

PubMed

Torres, Felipe; Morales, Rafael; Schuller, Ivan K; Kiwi, Miguel

2017-11-09

The discovery of dipole-induced exchange bias (EB), switching from negative to positive sign, is reported in systems where the antiferromagnet and the ferromagnet are separated by a paramagnetic spacer (AFM-PM-FM). The magnitude and sign of the EB is determined by the cooling field strength and the PM thickness. The same cooling field yields negative EB for thin spacers, and positive EB for thicker ones. The EB decay profile as a function of the spacer thickness, and the change of sign, are attributed to long-ranged dipole coupling. Our model, which accounts quantitatively for the experimental results, ignores the short range interfacial exchange interactions of the usual EB theories. Instead, it retains solely the long range dipole field that allows for the coupling of the FM and AFM across the PM spacer. The experiments allow for novel switching capabilities of long range EB systems, while the theory allows description of the structures where the FM and AFM are not in atomic contact. The results provide a new approach to design novel interacting heterostructures.

Structural stability and mechanical properties of technetium mononitride (TcN)

NASA Astrophysics Data System (ADS)

Soni, Shubhangi; Choudhary, K. K.; Kaurav, Netram

2018-05-01

Among the nitrides, 3d and 4d transition metal nitrides have been investigated both experimentally and theoretically due to their predominant performances and enormous applications. In the present paper, we have attempted to predict the structural stability and mechanical properties of technetium mononitride (TcN) using an effective interionic interaction potential, which includes the long range Coulomb, van der Waals (vdW) interaction and the short-range repulsive interaction upto second-neighbor ions within the Hafemeister and Flygare approach. Our theoretical approach reveals the structural phase transition of the TcN B3 to B1 structure, wherein, the Gibbs' free energies of both the structures were minimized. The variations of elastic constants with pressure follow a systematic trend identical to that observed in other compounds of ZnS type structure family.

The correlation between acoustic and magnetic properties in the long working metal boiler drum with the parameters of the electron microscope

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ababkov, Nikolai, E-mail: n.ababkov@rambler.ru; Smirnov, Alexander, E-mail: galvas.kem@gmail.com

The present paper presents comparative analysis of measurement results of acoustic and magnetic properties in long working metal of boiler drums and the results obtained by methods of electronic microscopy. The structure of the metal sample from the fracture zone to the base metal (metal working sample long) and the center of the base metal before welding (weld metal sample) was investigated by electron microscopy. Studies performed by spectral acoustic, magnetic noise and electron microscopic methods were conducted on the same plots and the same samples of long working and weld metal of high-pressure boiler drums. The analysis of researchmore » results showed high sensitivity of spectral-acoustic and magnetic-noise methods to definition changes of microstructure parameters. Practical application of spectral-acoustic and magnetic noise NDT method is possible for the detection of irregularities and changes in structural and phase state of the long working and weld metal of boiler drums, made of a special molybdenum steel (such as 20M). The above technique can be used to evaluate the structure and physical-mechanical properties of the long working metal of boiler drums in the energy sector.« less

Detecting hierarchical levels of connectivity in a population of Acacia tortilis at the northern edge of the species' global distribution: Combining classical population genetics and network analyses.

PubMed

Rodger, Yael S; Greenbaum, Gili; Silver, Micha; Bar-David, Shirli; Winters, Gidon

2018-01-01

Genetic diversity and structure of populations at the edge of the species' spatial distribution are important for potential adaptation to environmental changes and consequently, for the long-term survival of the species. Here, we combined classical population genetic methods with newly developed network analyses to gain complementary insights into the genetic structure and diversity of Acacia tortilis, a keystone desert tree, at the northern edge of its global distribution, where the population is under threat from climatic, ecological, and anthropogenic changes. We sampled A. tortilis from 14 sites along the Dead Sea region and the Arava Valley in Israel and in Jordan. In addition, we obtained samples from Egypt and Sudan, the hypothesized origin of the species. Samples from all sites were genotyped using six polymorphic microsatellite loci.Our results indicate a significant genetic structure in A. tortilis along the Arava Valley. This was detected at different hierarchical levels-from the basic unit of the subpopulation, corresponding to groups of trees within ephemeral rivers (wadis), to groups of subpopulations (communities) that are genetically more connected relative to others. The latter structure mostly corresponds to the partition of the major drainage basins in the area. Network analyses, combined with classical methods, allowed for the identification of key A. tortilis subpopulations in this region, characterized by their relatively high level of genetic diversity and centrality in maintaining gene flow in the population. Characterizing such key subpopulations may enable conservation managers to focus their efforts on certain subpopulations that might be particularly important for the population's long-term persistence, thus contributing to species conservation within its peripheral range.

Fabrication of 3D Carbon Microelectromechanical Systems (C-MEMS).

PubMed

Pramanick, Bidhan; Martinez-Chapa, Sergio O; Madou, Marc; Hwang, Hyundoo

2017-06-17

A wide range of carbon sources are available in nature, with a variety of micro-/nanostructure configurations. Here, a novel technique to fabricate long and hollow glassy carbon microfibers derived from human hairs is introduced. The long and hollow carbon structures were made by the pyrolysis of human hair at 900 °C in a N2 atmosphere. The morphology and chemical composition of natural and pyrolyzed human hairs were investigated using scanning electron microscopy (SEM) and electron-dispersive X-ray spectroscopy (EDX), respectively, to estimate the physical and chemical changes due to pyrolysis. Raman spectroscopy was used to confirm the glassy nature of the carbon microstructures. Pyrolyzed hair carbon was introduced to modify screen-printed carbon electrodes ; the modified electrodes were then applied to the electrochemical sensing of dopamine and ascorbic acid. Sensing performance of the modified sensors was improved as compared to the unmodified sensors. To obtain the desired carbon structure design, carbon micro-/nanoelectromechanical system (C-MEMS/C-NEMS) technology was developed. The most common C-MEMS/C-NEMS fabrication process consists of two steps: (i) the patterning of a carbon-rich base material, such as a photosensitive polymer, using photolithography; and (ii) carbonization through the pyrolysis of the patterned polymer in an oxygen-free environment. The C-MEMS/NEMS process has been widely used to develop microelectronic devices for various applications, including in micro-batteries, supercapacitors, glucose sensors, gas sensors, fuel cells, and triboelectric nanogenerators. Here, recent developments of a high-aspect ratio solid and hollow carbon microstructures with SU8 photoresists are discussed. The structural shrinkage during pyrolysis was investigated using confocal microscopy and SEM. Raman spectroscopy was used to confirm the crystallinity of the structure, and the atomic percentage of the elements present in the material before and after pyrolysis was measured using EDX.

Feeding At-Risk Infants and Toddlers.

ERIC Educational Resources Information Center

Jaffe, Mata B.

1989-01-01

Speech-language pathologists working with infants or toddlers with feeding problems should obtain a feeding history, conduct an assessment of feeding practices, set appropriate preliminary and long-range goals, and investigate treatment options and appropriate feeding techniques. Feeding techniques for premature, neurologically impaired, Down…

Nanosized thin SnO₂ layers doped with Te and TeO₂ as room temperature humidity sensors.

PubMed

Georgieva, Biliana; Podolesheva, Irena; Spasov, Georgy; Pirov, Jordan

2014-05-21

In this paper the humidity sensing properties of layers prepared by a new method for obtaining doped tin oxide are studied. Different techniques-SEM, EDS in SEM, TEM, SAED, AES and electrical measurements-are used for detailed characterization of the thin layers. The as-deposited layers are amorphous with great specific area and low density. They are built up of a fine grained matrix, consisting of Sn- and Te-oxides, and a nanosized dispersed phase of Te, Sn and/or SnTe. The chemical composition of both the matrix and the nanosized particles depends on the ratio R(Sn/Te) and the evaporation conditions. It is shown that as-deposited layers with R(Sn/Te) ranging from 0.4 to 0.9 exhibit excellent characteristics as humidity sensors operating at room temperature-very high sensitivity, good selectivity, fast response and short recovery period. Ageing tests have shown that the layers possess good long-term stability. Results obtained regarding the type of the water adsorption on the layers' surface help better understand the relation between preparation conditions, structure, composition and humidity sensing properties.

Long-Range Repulsion Between Spatially Confined van der Waals Dimers

NASA Astrophysics Data System (ADS)

Sadhukhan, Mainak; Tkatchenko, Alexandre

2017-05-01

It is an undisputed textbook fact that nonretarded van der Waals (vdW) interactions between isotropic dimers are attractive, regardless of the polarizability of the interacting systems or spatial dimensionality. The universality of vdW attraction is attributed to the dipolar coupling between fluctuating electron charge densities. Here, we demonstrate that the long-range interaction between spatially confined vdW dimers becomes repulsive when accounting for the full Coulomb interaction between charge fluctuations. Our analytic results are obtained by using the Coulomb potential as a perturbation over dipole-correlated states for two quantum harmonic oscillators embedded in spaces with reduced dimensionality; however, the long-range repulsion is expected to be a general phenomenon for spatially confined quantum systems. We suggest optical experiments to test our predictions, analyze their relevance in the context of intermolecular interactions in nanoscale environments, and rationalize the recent observation of anomalously strong screening of the lateral vdW interactions between aromatic hydrocarbons adsorbed on metal surfaces.

Object class segmentation of RGB-D video using recurrent convolutional neural networks.

PubMed

Pavel, Mircea Serban; Schulz, Hannes; Behnke, Sven

2017-04-01

Object class segmentation is a computer vision task which requires labeling each pixel of an image with the class of the object it belongs to. Deep convolutional neural networks (DNN) are able to learn and take advantage of local spatial correlations required for this task. They are, however, restricted by their small, fixed-sized filters, which limits their ability to learn long-range dependencies. Recurrent Neural Networks (RNN), on the other hand, do not suffer from this restriction. Their iterative interpretation allows them to model long-range dependencies by propagating activity. This property is especially useful when labeling video sequences, where both spatial and temporal long-range dependencies occur. In this work, a novel RNN architecture for object class segmentation is presented. We investigate several ways to train such a network. We evaluate our models on the challenging NYU Depth v2 dataset for object class segmentation and obtain competitive results. Copyright © 2017 Elsevier Ltd. All rights reserved.

Time delay and long-range connection induced synchronization transitions in Newman-Watts small-world neuronal networks.

PubMed

Qian, Yu

2014-01-01

The synchronization transitions in Newman-Watts small-world neuronal networks (SWNNs) induced by time delay τ and long-range connection (LRC) probability P have been investigated by synchronization parameter and space-time plots. Four distinct parameter regions, that is, asynchronous region, transition region, synchronous region, and oscillatory region have been discovered at certain LRC probability P = 1.0 as time delay is increased. Interestingly, desynchronization is observed in oscillatory region. More importantly, we consider the spatiotemporal patterns obtained in delayed Newman-Watts SWNNs are the competition results between long-range drivings (LRDs) and neighboring interactions. In addition, for moderate time delay, the synchronization of neuronal network can be enhanced remarkably by increasing LRC probability. Furthermore, lag synchronization has been found between weak synchronization and complete synchronization as LRC probability P is a little less than 1.0. Finally, the two necessary conditions, moderate time delay and large numbers of LRCs, are exposed explicitly for synchronization in delayed Newman-Watts SWNNs.

Time Delay and Long-Range Connection Induced Synchronization Transitions in Newman-Watts Small-World Neuronal Networks

PubMed Central

Qian, Yu

2014-01-01

The synchronization transitions in Newman-Watts small-world neuronal networks (SWNNs) induced by time delay and long-range connection (LRC) probability have been investigated by synchronization parameter and space-time plots. Four distinct parameter regions, that is, asynchronous region, transition region, synchronous region, and oscillatory region have been discovered at certain LRC probability as time delay is increased. Interestingly, desynchronization is observed in oscillatory region. More importantly, we consider the spatiotemporal patterns obtained in delayed Newman-Watts SWNNs are the competition results between long-range drivings (LRDs) and neighboring interactions. In addition, for moderate time delay, the synchronization of neuronal network can be enhanced remarkably by increasing LRC probability. Furthermore, lag synchronization has been found between weak synchronization and complete synchronization as LRC probability is a little less than 1.0. Finally, the two necessary conditions, moderate time delay and large numbers of LRCs, are exposed explicitly for synchronization in delayed Newman-Watts SWNNs. PMID:24810595

Specific 13C labeling of leucine, valine and isoleucine methyl groups for unambiguous detection of long-range restraints in protein solid-state NMR studies.

PubMed

Fasshuber, Hannes Klaus; Demers, Jean-Philippe; Chevelkov, Veniamin; Giller, Karin; Becker, Stefan; Lange, Adam

2015-03-01

Here we present an isotopic labeling strategy to easily obtain unambiguous long-range distance restraints in protein solid-state NMR studies. The method is based on the inclusion of two biosynthetic precursors in the bacterial growth medium, α-ketoisovalerate and α-ketobutyrate, leading to the production of leucine, valine and isoleucine residues that are exclusively (13)C labeled on methyl groups. The resulting spectral simplification facilitates the collection of distance restraints, the verification of carbon chemical shift assignments and the measurement of methyl group dynamics. This approach is demonstrated on the type-three secretion system needle of Shigella flexneri, where 49 methyl-methyl and methyl-nitrogen distance restraints including 10 unambiguous long-range distance restraints could be collected. By combining this labeling scheme with ultra-fast MAS and proton detection, the assignment of methyl proton chemical shifts was achieved. Copyright © 2015 Elsevier Inc. All rights reserved.

Density functional theory studies on the structures and electronic communication of meso-ferrocenylporphyrins: long range orbital coupling via porphyrin core.

PubMed

Zhang, Lijuan; Qi, Dongdong; Zhang, Yuexing; Bian, Yongzhong; Jiang, Jianzhuang

2011-02-01

The molecular and electronic structures together with the electronic absorption spectra of a series of metal free meso-ferrocenylporphyrins, namely 5-ferrocenylporphyrin (1), 5,10-diferrocenylporphyrin (2), 5,15-diferrocenylporphyrin (3), 5,10,15-triferrocenylporphyrin (4), and 5,10,15,20-tetraferrocenylporphyrin (5) have been studied with the density functional theory (DFT) and time-dependent density functional theory (TD-DFT) methods. For the purpose of comparative studies, metal free porphyrin without any ferrocenyl group (0) and isolated ferrocene (6) were also calculated. The effects of the number and position of meso-attached ferrocenyl substituents on their molecular and electronic structures, atomic charges, molecular orbitals, and electronic absorption spectra of 1-5 were systematically investigated. The orbital coupling is investigated in detail, explaining well the long range coupling of ferrocenyl substituents connected via porphyrin core and the systematic change in the electronic absorption spectra of porphyrin compounds. Copyright © 2010 Elsevier Inc. All rights reserved.

Functional Sites Induce Long-Range Evolutionary Constraints in Enzymes

PubMed Central

Jack, Benjamin R.; Meyer, Austin G.; Echave, Julian; Wilke, Claus O.

2016-01-01

Functional residues in proteins tend to be highly conserved over evolutionary time. However, to what extent functional sites impose evolutionary constraints on nearby or even more distant residues is not known. Here, we report pervasive conservation gradients toward catalytic residues in a dataset of 524 distinct enzymes: evolutionary conservation decreases approximately linearly with increasing distance to the nearest catalytic residue in the protein structure. This trend encompasses, on average, 80% of the residues in any enzyme, and it is independent of known structural constraints on protein evolution such as residue packing or solvent accessibility. Further, the trend exists in both monomeric and multimeric enzymes and irrespective of enzyme size and/or location of the active site in the enzyme structure. By contrast, sites in protein–protein interfaces, unlike catalytic residues, are only weakly conserved and induce only minor rate gradients. In aggregate, these observations show that functional sites, and in particular catalytic residues, induce long-range evolutionary constraints in enzymes. PMID:27138088

Nano-optical conveyor belt, part II: Demonstration of handoff between near-field optical traps.

PubMed

Zheng, Yuxin; Ryan, Jason; Hansen, Paul; Cheng, Yao-Te; Lu, Tsung-Ju; Hesselink, Lambertus

2014-06-11

Optical tweezers have been widely used to manipulate biological and colloidal material, but the diffraction limit of far-field optics makes focused beams unsuitable for manipulating nanoscale objects with dimensions much smaller than the wavelength of light. While plasmonic structures have recently been successful in trapping nanoscale objects with high positioning accuracy, using such structures for manipulation over longer range has remained a significant challenge. In this work, we introduce a conveyor belt design based on a novel plasmonic structure, the resonant C-shaped engraving (CSE). We show how long-range manipulation is made possible by means of handoff between neighboring CSEs, and we present a simple technique for controlling handoff by rotating the polarization of laser illumination. We experimentally demonstrate handoff between a pair of CSEs for polystyrene spheres 200, 390, and 500 nm in diameter. We then extend this technique and demonstrate controlled particle transport down a 4.5 μm long "nano-optical conveyor belt."

DNA Polymorphism: A Comparison of Force Fields for Nucleic Acids

PubMed Central

Reddy, Swarnalatha Y.; Leclerc, Fabrice; Karplus, Martin

2003-01-01

The improvements of the force fields and the more accurate treatment of long-range interactions are providing more reliable molecular dynamics simulations of nucleic acids. The abilities of certain nucleic acid force fields to represent the structural and conformational properties of nucleic acids in solution are compared. The force fields are AMBER 4.1, BMS, CHARMM22, and CHARMM27; the comparison of the latter two is the primary focus of this paper. The performance of each force field is evaluated first on its ability to reproduce the B-DNA decamer d(CGATTAATCG)2 in solution with simulations in which the long-range electrostatics were treated by the particle mesh Ewald method; the crystal structure determined by Quintana et al. (1992) is used as the starting point for all simulations. A detailed analysis of the structural and solvation properties shows how well the different force fields can reproduce sequence-specific features. The results are compared with data from experimental and previous theoretical studies. PMID:12609851

Mining for recurrent long-range interactions in RNA structures reveals embedded hierarchies in network families.

PubMed

Reinharz, Vladimir; Soulé, Antoine; Westhof, Eric; Waldispühl, Jérôme; Denise, Alain

2018-05-04

The wealth of the combinatorics of nucleotide base pairs enables RNA molecules to assemble into sophisticated interaction networks, which are used to create complex 3D substructures. These interaction networks are essential to shape the 3D architecture of the molecule, and also to provide the key elements to carry molecular functions such as protein or ligand binding. They are made of organised sets of long-range tertiary interactions which connect distinct secondary structure elements in 3D structures. Here, we present a de novo data-driven approach to extract automatically from large data sets of full RNA 3D structures the recurrent interaction networks (RINs). Our methodology enables us for the first time to detect the interaction networks connecting distinct components of the RNA structure, highlighting their diversity and conservation through non-related functional RNAs. We use a graphical model to perform pairwise comparisons of all RNA structures available and to extract RINs and modules. Our analysis yields a complete catalog of RNA 3D structures available in the Protein Data Bank and reveals the intricate hierarchical organization of the RNA interaction networks and modules. We assembled our results in an online database (http://carnaval.lri.fr) which will be regularly updated. Within the site, a tool allows users with a novel RNA structure to detect automatically whether the novel structure contains previously observed RINs.

Deciphering the Hidden Informational Content of Protein Sequences

PubMed Central

Liu, Ming; Hua, Qing-xin; Hu, Shi-Quan; Jia, Wenhua; Yang, Yanwu; Saith, Sunil Evan; Whittaker, Jonathan; Arvan, Peter; Weiss, Michael A.

2010-01-01

Protein sequences encode both structure and foldability. Whereas the interrelationship of sequence and structure has been extensively investigated, the origins of folding efficiency are enigmatic. We demonstrate that the folding of proinsulin requires a flexible N-terminal hydrophobic residue that is dispensable for the structure, activity, and stability of the mature hormone. This residue (PheB1 in placental mammals) is variably positioned within crystal structures and exhibits 1H NMR motional narrowing in solution. Despite such flexibility, its deletion impaired insulin chain combination and led in cell culture to formation of non-native disulfide isomers with impaired secretion of the variant proinsulin. Cellular folding and secretion were maintained by hydrophobic substitutions at B1 but markedly perturbed by polar or charged side chains. We propose that, during folding, a hydrophobic side chain at B1 anchors transient long-range interactions by a flexible N-terminal arm (residues B1–B8) to mediate kinetic or thermodynamic partitioning among disulfide intermediates. Evidence for the overall contribution of the arm to folding was obtained by alanine scanning mutagenesis. Together, our findings demonstrate that efficient folding of proinsulin requires N-terminal sequences that are dispensable in the native state. Such arm-dependent folding can be abrogated by mutations associated with β-cell dysfunction and neonatal diabetes mellitus. PMID:20663888

The high-resolution structure of the Centaurus A nucleus at 2.3 and 8.4 GHz

NASA Technical Reports Server (NTRS)

Meier, David L.; Preston, Robert A.; Morabito, David D.; Skjerve, Lyle; Slade, Martin A.; Wehrle, Ann E.; Niell, Arthur E.; Jauncey, David L.; Batchelor, Robert; Tzioumis, Anastasios K.

1989-01-01

VLBI observations of the nucleus of Centaurus A have been made at two frequencies with an array of five Australian radio telescopes as part of the Southern Hemisphere VLBI Experiment. Observations were made at 2.3 GHz with all five antennas, while only two were employed at 8.4 GHz. At 2.3 GHz seven tracks in the (u,v) plane with coverage of 6-8 hr each were obtained, yielding significant information on the structure of the nuclear jet. At 8.4 GHz a compact unresolved core was detected as well. It is found that the source consists of the compact self-absorbed core, a jet containing a set of three knots extending from 100 to 160 mas from the core, and a very long, narrow component elongated along the same position angle as the knots. The allowable range for the position angle of the jet is 51 + or - 3 deg, in agreement with that of the radio and X-ray structure on arcsecond and arcminute scales. The jet has brightened at 2.3 GHz by about 4 Jy, a factor of nearly 3, since the early 1970s, 1.8 Jy of which has occurred in the last 2 yr with no discernable changes in structure.

Reconciliation of local and long-range tilt correlations in underdoped La 2-xBa xCuO 4(0 ≤ x ≤ 0.155)

DOE PAGES

Bozin, Emil S.; Zhong, Ruidan; Knox, Kevin R.; ...

2015-02-26

A long standing puzzle regarding the disparity of local and long range CuO₆ octahedral tilt correlations in the underdoped regime of La₂₋ xBa xCuO₄ is addressed by utilizing complementary neutron powder diffraction and inelastic neutron scattering (INS) approaches. Long-range and static CuO₆ tilt order with orthogonally inequivalent Cu-O bonds in the CuO₂ planes in the low temperature tetragonal (LTT) phase is succeeded on warming through the low-temperature transition by one with orthogonally equivalent bonds in the low temperature orthorhombic (LTO) phase. In contrast, the signatures of LTT-type tilts in the instantaneous local atomic structure persist on heating throughout the LTOmore » crystallographic phase on the nanoscale, although becoming weaker as temperature increases. Analysis of the INS spectra for the x = 1/8 composition reveals the dynamic nature of the LTT-like tilt fluctuations within the LTO phase and their 3D character. The doping dependence of relevant structural parameters indicates that the magnitude of the Cu-O bond anisotropy has a maximum at x = 1/8 doping where bulk superconductivity is most strongly suppressed, suggesting that the structural anisotropy might be influenced by electron-phonon coupling and the particular stability of the stripe-ordered phase at this composition. The bond-length modulation that pins stripe order is found to be remarkably subtle, with no anomalous bond length disorder at low temperature, placing an upper limit on any in-plane Cu-O bondlength anisotropy. The results further reveal that although appreciable octahedral tilts persist through the high-temperature transition and into the high temperature tetragonal (HTT) phase, there is no significant preference between different tilt directions in the HTT regime. As a result, this study also exemplifies the importance of a systematic approach using complementary techniques when investigating systems exhibiting a large degree of complexity and subtle structural responses.« less

Pore structures and mechanical properties of porous titanium scaffolds by bidirectional freeze casting.

PubMed

Yan, Leiming; Wu, Jisi; Zhang, Lei; Liu, Xinli; Zhou, Kechao; Su, Bo

2017-06-01

Porous titanium scaffolds with long-range lamellar structure were fabricated using a novel bidirectional freeze casting method. Compared with the ordinarily porous titanium materials made by traditional freeze casting, the titanium walls can offer the structure of ordered arrays with parallel to each other in the transverse cross-sections. And titanium scaffolds with different pore width, wall size and porosity can be synthesized in terms of adjusting the fabrication parameters. As the titanium content was increased from 15vol.% to 25vol.%, the porosity and pore width decreased from 67±3% to 50±2% and 80±10μm to 67±7μm, respectively. On the contrary, as the wall size was increased from 18±2μm to 30±3μm, the compressive strength and stiffness were increased from 58±8MPa to 162±10MPa and from 2.5±0.7GPa to 6.5±0.9GPa, respectively. The porous titanium scaffolds with long-range lamellar structure and controllable pore structure produced in present work will be capable of having potential application as bone tissue scaffold materials. Copyright © 2016 Elsevier B.V. All rights reserved.

Valence electronic structure of cobalt phthalocyanine from an optimally tuned range-separated hybrid functional.

PubMed

Brumboiu, Iulia Emilia; Prokopiou, Georgia; Kronik, Leeor; Brena, Barbara

2017-07-28

We analyse the valence electronic structure of cobalt phthalocyanine (CoPc) by means of optimally tuning a range-separated hybrid functional. The tuning is performed by modifying both the amount of short-range exact exchange (α) included in the hybrid functional and the range-separation parameter (γ), with two strategies employed for finding the optimal γ for each α. The influence of these two parameters on the structural, electronic, and magnetic properties of CoPc is thoroughly investigated. The electronic structure is found to be very sensitive to the amount and range in which the exact exchange is included. The electronic structure obtained using the optimal parameters is compared to gas-phase photo-electron data and GW calculations, with the unoccupied states additionally compared with inverse photo-electron spectroscopy measurements. The calculated spectrum with tuned γ, determined for the optimal value of α = 0.1, yields a very good agreement with both experimental results and with GW calculations that well-reproduce the experimental data.

Multicomponent long-wave-short-wave resonance interaction system: Bright solitons, energy-sharing collisions, and resonant solitons.

PubMed

Sakkaravarthi, K; Kanna, T; Vijayajayanthi, M; Lakshmanan, M

2014-11-01

We consider a general multicomponent (2+1)-dimensional long-wave-short-wave resonance interaction (LSRI) system with arbitrary nonlinearity coefficients, which describes the nonlinear resonance interaction of multiple short waves with a long wave in two spatial dimensions. The general multicomponent LSRI system is shown to be integrable by performing the Painlevé analysis. Then we construct the exact bright multisoliton solutions by applying the Hirota's bilinearization method and study the propagation and collision dynamics of bright solitons in detail. Particularly, we investigate the head-on and overtaking collisions of bright solitons and explore two types of energy-sharing collisions as well as standard elastic collision. We have also corroborated the obtained analytical one-soliton solution by direct numerical simulation. Also, we discuss the formation and dynamics of resonant solitons. Interestingly, we demonstrate the formation of resonant solitons admitting breather-like (localized periodic pulse train) structure and also large amplitude localized structures akin to rogue waves coexisting with solitons. For completeness, we have also obtained dark one- and two-soliton solutions and studied their dynamics briefly.

Long working distance incoherent interference microscope

DOEpatents

Sinclair, Michael B [Albuquerque, NM; De Boer, Maarten P [Albuquerque, NM

2006-04-25

A full-field imaging, long working distance, incoherent interference microscope suitable for three-dimensional imaging and metrology of MEMS devices and test structures on a standard microelectronics probe station. A long working distance greater than 10 mm allows standard probes or probe cards to be used. This enables nanometer-scale 3-dimensional height profiles of MEMS test structures to be acquired across an entire wafer while being actively probed, and, optionally, through a transparent window. An optically identical pair of sample and reference arm objectives is not required, which reduces the overall system cost, and also the cost and time required to change sample magnifications. Using a LED source, high magnification (e.g., 50.times.) can be obtained having excellent image quality, straight fringes, and high fringe contrast.

Commercial aviation icing research requirements

NASA Technical Reports Server (NTRS)

Koegeboehn, L. P.

1981-01-01

A short range and long range icing research program was proposed. A survey was made to various industry and goverment agencies to obtain their views of needs for commercial aviation ice protection. Through these responsed, other additional data, and Douglas Aircraft icing expertise; an assessment of the state-of-the-art of aircraft icing data and ice protection systems was made. The information was then used to formulate the icing research programs.

Surprises from quenches in long-range-interacting systems: temperature inversion and cooling

NASA Astrophysics Data System (ADS)

Gupta, Shamik; Casetti, Lapo

2016-10-01

What happens when one of the parameters governing the dynamics of a long-range interacting system of particles in thermal equilibrium is abruptly changed (quenched) to a different value? While a short-range system, under the same conditions, will relax in time to a new thermal equilibrium with a uniform temperature across the system, a long-range system shows a fast relaxation to a non-equilibrium quasistationary state (QSS). The lifetime of such an off-equilibrium state diverges with the system size, and the temperature is non-uniform across the system. Quite surprisingly, the density profile in the QSS obtained after the quench is anticorrelated with the temperature profile in space, thus exhibiting the phenomenon of temperature inversion: denser regions are colder than sparser ones. We illustrate with extensive molecular dynamics simulations the ubiquity of this scenario in a prototypical long-range interacting system subject to a variety of quenching protocols, and in a model that mimics an experimental setup of atoms interacting with light in an optical cavity. We further demonstrate how a procedure of iterative quenching combined with filtering out the high-energy particles in the system may be employed to cool the system. Temperature inversion is observed in nature in some astrophysical settings; our results imply that such a phenomenon should be observable, and could even be exploitable to advantage, also in controlled laboratory experiments.