Parameterization of the Van Hove dynamic self-scattering law Ss(Q,omega)

NASA Astrophysics Data System (ADS)

Zetterstrom, P.

In this paper we present a model of the Van Hove dynamic scattering law SME(Q, omega) based on the maximum entropy principle which is developed for the first time. The model is aimed to be used in the calculation of inelastic corrections to neutron diffraction data. The model is constrained by the first and second frequency moments and detailed balance, but can be expanded to an arbitrary number of frequency moments. The second moment can be varied by an effective temperature to account for the kinetic energy of the atoms. The results are compared with a diffusion model of the scattering law. Finally some calculations of the inelastic self-scattering for a time-of-flight diffractometer are presented. From this we show that the inelastic self-scattering is very sensitive to the details of the dynamic scattering law.

Observation of Van Hove Singularities and Temperature Dependence of Electrical Characteristics in Suspended Carbon Nanotube Schottky Barrier Transistors

NASA Astrophysics Data System (ADS)

Zhang, Jian; Liu, Siyu; Nshimiyimana, Jean Pierre; Deng, Ya; Hu, Xiao; Chi, Xiannian; Wu, Pei; Liu, Jia; Chu, Weiguo; Sun, Lianfeng

2018-06-01

A Van Hove singularity (VHS) is a singularity in the phonon or electronic density of states of a crystalline solid. When the Fermi energy is close to the VHS, instabilities will occur, which can give rise to new phases of matter with desirable properties. However, the position of the VHS in the band structure cannot be changed in most materials. In this work, we demonstrate that the carrier densities required to approach the VHS are reached by gating in a suspended carbon nanotube Schottky barrier transistor. Critical saddle points were observed in regions of both positive and negative gate voltage, and the conductance flattened out when the gate voltage exceeded the critical value. These novel physical phenomena were evident when the temperature is below 100 K. Further, the temperature dependence of the electrical characteristics was also investigated in this type of Schottky barrier transistor.

Resistivity in the Vicinity of a van Hove Singularity: Sr2RuO4 under Uniaxial Pressure

NASA Astrophysics Data System (ADS)

Barber, M. E.; Gibbs, A. S.; Maeno, Y.; Mackenzie, A. P.; Hicks, C. W.

2018-02-01

We report the results of a combined study of the normal-state resistivity and superconducting transition temperature Tc of the unconventional superconductor Sr2 RuO4 under uniaxial pressure. There is strong evidence that, as well as driving Tc through a maximum at ˜3.5 K , compressive strains ɛ of nearly 1% along the crystallographic [100] axis drive the γ Fermi surface sheet through a van Hove singularity, changing the temperature dependence of the resistivity from T2 above, and below the transition region to T1.5 within it. This occurs in extremely pure single-crystals in which the impurity contribution to the resistivity is <100 n Ω cm , so our study also highlights the potential of uniaxial pressure as a more general probe of this class of physics in clean systems.

Singularités de Van Hove des transitions inter sous-bande dans les détecteurs infrarouge à multipuits quantiques (MPQ)

NASA Astrophysics Data System (ADS)

Le Rouzo, J.; Ribet-Mohamed, I.; Haidar, R.; Guérineau, N.; Tauvy, M.; Rosencher, E.

2006-10-01

Des mesures de réponse spectrale à très grande dynamique ont été réalisées sur des détecteurs infrarouge à MPQ. Ces mesures montrent la présence de structures spectrales qui n'ont jamais été observées jusqu'alors. Basés sur un modèle de Kronig-Penney, classiquement utilisé dans les structures périodiques, nos résultats de simulation permettent d'attribuer sans ambiguïté ces structures à la présence de mini bandes d'énergie. De plus les exaltations de réponse en bord de bande correspondent à des singularités de Van Hove. Ce résultat important ouvre de nombreuses perspectives dans le domaine de la détection infrarouge.

Splitting of Van Hove singularities in slightly twisted bilayer graphene

NASA Astrophysics Data System (ADS)

Li, Si-Yu; Liu, Ke-Qin; Yin, Long-Jing; Wang, Wen-Xiao; Yan, Wei; Yang, Xu-Qin; Yang, Jun-Kai; Liu, Haiwen; Jiang, Hua; He, Lin

2017-10-01

A variety of new and interesting electronic properties have been predicted in graphene monolayer doped to Van Hove singularities (VHSs) of its density of state. However, tuning the Fermi energy to reach a VHS of graphene by either gating or chemical doping is prohibitively difficult, owing to their large energy distance (˜3 eV). This difficulty can be easily overcome in twisted bilayer graphene (TBG). By introducing a small twist angle between two adjacent graphene sheets, we are able to generate two low-energy VHSs arbitrarily approaching the Fermi energy. Here, we report experimental studies of electronic properties around the VHSs of a slightly TBG through scanning tunneling microscopy measurements. The split of the VHSs is observed and the spatial symmetry breaking of electronic states around the VHSs is directly visualized. These exotic results provide motivation for further theoretical and experimental studies of graphene systems around the VHSs.

Anomalous symmetry breaking in classical two-dimensional diffusion of coherent atoms

NASA Astrophysics Data System (ADS)

Pugatch, Rami; Bhattacharyya, Dipankar; Amir, Ariel; Sagi, Yoav; Davidson, Nir

2014-03-01

The electromagnetically induced transparency (EIT) spectrum of atoms diffusing in and out of a narrow beam is measured and shown to manifest the two-dimensional δ-function anomaly in a classical setting. In the limit of small-area beams, the EIT line shape is independent of power, and equal to the renormalized local density of states of a free particle Hamiltonian. The measured spectra for different powers and beam sizes collapses to a single universal curve with a characteristic logarithmic Van Hove singularity close to resonance.

Phonons in two-dimensional soft colloidal crystals.

PubMed

Chen, Ke; Still, Tim; Schoenholz, Samuel; Aptowicz, Kevin B; Schindler, Michael; Maggs, A C; Liu, Andrea J; Yodh, A G

2013-08-01

The vibrational modes of pristine and polycrystalline monolayer colloidal crystals composed of thermosensitive microgel particles are measured using video microscopy and covariance matrix analysis. At low frequencies, the Debye relation for two-dimensional harmonic crystals is observed in both crystal types; at higher frequencies, evidence for van Hove singularities in the phonon density of states is significantly smeared out by experimental noise and measurement statistics. The effects of these errors are analyzed using numerical simulations. We introduce methods to correct for these limitations, which can be applied to disordered systems as well as crystalline ones, and we show that application of the error correction procedure to the experimental data leads to more pronounced van Hove singularities in the pristine crystal. Finally, quasilocalized low-frequency modes in polycrystalline two-dimensional colloidal crystals are identified and demonstrated to correlate with structural defects such as dislocations, suggesting that quasilocalized low-frequency phonon modes may be used to identify local regions vulnerable to rearrangements in crystalline as well as amorphous solids.

Importance of the van Hove singularity in superconducting PdTe2

NASA Astrophysics Data System (ADS)

Kim, Kyoo; Kim, Sooran; Kim, J. S.; Kim, Heejung; Park, J.-H.; Min, B. I.

2018-04-01

We have investigated the electronic, phononic, and superconducting properties of the transition-metal dichalcogenide superconductor PdTe2, and explored the origin of different superconducting behaviors between PdTe2 and its isostructural PtTe2 that is nonsuperconducting. We have found that the saddle-point van Hove singularity (vHs) near the Fermi level, which interacts strongly with Te phonon modes, plays an important role in the BCS-type superconductivity of PdTe2. We show that, with electron doping, the vHs in PdTe2 shifts down toward the Fermi level to enhance Tc, as is consistent with the observed enhancement of Tc in Cu-doped PdTe2. We ascribe the absence of superconductivity in PtTe2 to the different dispersion behavior of the saddle-point vHs band from that of PdTe2. We also suggest that this difference in the vHs band behaviors is responsible for the different structural responses of PdTe2 and PtTe2 to external pressure.

Brownian systems with spatially inhomogeneous activity

NASA Astrophysics Data System (ADS)

Sharma, A.; Brader, J. M.

2017-09-01

We generalize the Green-Kubo approach, previously applied to bulk systems of spherically symmetric active particles [J. Chem. Phys. 145, 161101 (2016), 10.1063/1.4966153], to include spatially inhomogeneous activity. The method is applied to predict the spatial dependence of the average orientation per particle and the density. The average orientation is given by an integral over the self part of the Van Hove function and a simple Gaussian approximation to this quantity yields an accurate analytical expression. Taking this analytical result as input to a dynamic density functional theory approximates the spatial dependence of the density in good agreement with simulation data. All theoretical predictions are validated using Brownian dynamics simulations.

Large-amplitude jumps and non-Gaussian dynamics in highly concentrated hard sphere fluids.

PubMed

Saltzman, Erica J; Schweizer, Kenneth S

2008-05-01

Our microscopic stochastic nonlinear Langevin equation theory of activated dynamics has been employed to study the real-space van Hove function of dense hard sphere fluids and suspensions. At very short times, the van Hove function is a narrow Gaussian. At sufficiently high volume fractions, such that the entropic barrier to relaxation is greater than the thermal energy, its functional form evolves with time to include a rapidly decaying component at small displacements and a long-range exponential tail. The "jump" or decay length scale associated with the tail increases with time (or particle root-mean-square displacement) at fixed volume fraction, and with volume fraction at the mean alpha relaxation time. The jump length at the alpha relaxation time is predicted to be proportional to a measure of the decoupling of self-diffusion and structural relaxation. At long times corresponding to mean displacements of order a particle diameter, the volume fraction dependence of the decay length disappears. A good superposition of the exponential tail feature based on the jump length as a scaling variable is predicted at high volume fractions. Overall, the theoretical results are in good accord with recent simulations and experiments. The basic aspects of the theory are also compared with a classic jump model and a dynamically facilitated continuous time random-walk model. Decoupling of the time scales of different parts of the relaxation process predicted by the theory is qualitatively similar to facilitated dynamics models based on the concept of persistence and exchange times if the elementary event is assumed to be associated with transport on a length scale significantly smaller than the particle size.

Van Hove singularities in the paramagnetic phase of the Hubbard model: DMFT study

NASA Astrophysics Data System (ADS)

Žitko, Rok; Bonča, Janez; Pruschke, Thomas

2009-12-01

Using the dynamical mean-field theory (DMFT) with the numerical renormalization-group impurity solver we study the paramagnetic phase of the Hubbard model with the density of states (DOS) corresponding to the three-dimensional (3D) cubic lattice and the two-dimensional (2D) square lattice, as well as a DOS with inverse square-root singularity. We show that the electron correlations rapidly smooth out the square-root van Hove singularities (kinks) in the spectral function for the 3D lattice and that the Mott metal-insulator transition (MIT) as well as the magnetic-field-induced MIT differ only little from the well-known results for the Bethe lattice. The consequences of the logarithmic singularity in the DOS for the 2D lattice are more dramatic. At half filling, the divergence pinned at the Fermi level is not washed out, only its integrated weight decreases as the interaction is increased. While the Mott transition is still of the usual kind, the magnetic-field-induced MIT falls into a different universality class as there is no field-induced localization of quasiparticles. In the case of a power-law singularity in the DOS at the Fermi level, the power-law singularity persists in the presence of interaction, albeit with a different exponent, and the effective impurity model in the DMFT turns out to be a pseudogap Anderson impurity model with a hybridization function which vanishes at the Fermi level. The system is then a generalized Fermi liquid. At finite doping, regular Fermi-liquid behavior is recovered.

Functional renormalization group and variational Monte Carlo studies of the electronic instabilities in graphene near (1)/(4) doping

NASA Astrophysics Data System (ADS)

Wang, Wan-Sheng; Xiang, Yuan-Yuan; Wang, Qiang-Hua; Wang, Fa; Yang, Fan; Lee, Dung-Hai

2012-01-01

We study the electronic instabilities of near 1/4 electron doped graphene using the singular-mode functional renormalization group, with a self-adaptive k mesh to improve the treatment of the van Hove singularities, and variational Monte Carlo method. At 1/4 doping the system is a chiral spin-density wave state exhibiting the anomalous quantized Hall effect. When the doping deviates from 1/4, the dx2-y2+idxy Cooper pairing becomes the leading instability. Our results suggest that near 1/4 electron or hole doping (away from the neutral point) the graphene is either a Chern insulator or a topoligical superconductor.

Dirac points and van Hove singularities of silicene under uniaxial strain

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

Lin, Xianqing, E-mail: xqlin@zjut.edu.cn; College of Science, Zhejiang University of Technology, Hangzhou 310023; Ni, Jun

2015-04-28

First-principles calculations have been performed to investigate the low energy electronic properties and van Hove singularities (VHSs) of silicene under uniaxial strain. The Dirac points (DPs) persist when silicene is stretched uniaxially, while they are shifted away from the corners (K points) of the first Brillouin zone (FBZ). The relative positions of DPs with respect to the K points for silicene strained along the armchair (AC) or zigzag (ZZ) direction show opposite tendency compared with strained graphene, which is due to the larger deformation of the unit cell of strained silicene than that of strained graphene. Moreover, for silicene undermore » AC or ZZ strain, the Fermi velocities around DPs along the positive and negative directions of the FBZ show rather significant difference. The nature of the VHS just above the Fermi energy undergoes a transition from the π* band to the σ* band for silicene under increasing AC or ZZ strain. These observations suggest uniaxial strain as an effective route to tune the electronic properties of silicene for potential applications in future electronic devices.« less

Unconventional topological Hall effect in skyrmion crystals caused by the topology of the lattice

NASA Astrophysics Data System (ADS)

Göbel, Börge; Mook, Alexander; Henk, Jürgen; Mertig, Ingrid

2017-03-01

The hallmark of a skyrmion crystal (SkX) is the topological Hall effect (THE). In this article we predict and explain an unconventional behavior of the topological Hall conductivity in SkXs. In simple terms, the spin texture of the skyrmions causes an inhomogeneous emergent magnetic field whose associated Lorentz force acts on the electrons. By making the emergent field homogeneous, the THE is mapped onto the quantum Hall effect (QHE). Consequently, each electronic band of the SkX is assigned to a Landau level. This correspondence of THE and QHE allows us to explain the unconventional behavior of the THE of electrons in SkXs. For example, a skyrmion crystal on a triangular lattice exhibits a quantized topological Hall conductivity with steps of 2 .e2/h below and with steps of 1 .e2/h above the van Hove singularity. On top of this, the conductivity shows a prominent sign change at the van Hove singularity. These unconventional features are deeply connected to the topology of the structural lattice.

The interplay of the gap, the magnetic resonance, and the van Hove singularity

NASA Astrophysics Data System (ADS)

Levy, Giorgio; Berthod, Christophe; Fischer, Oystein

2007-03-01

The characteristic features of the tunneling spectra in the Bi-based HTS are a d-wave like gap structure, strong and often asymmetric coherence peaks, and an asymmetric dip-hump structure at higher energy. Hoogenboom et al. [1] analysed the spectra of the two-layer compound Bi2212 and showed that all of these properties can be understood assuming d-wave superconductivity, a band structure as measured by ARPES, and an interaction of the quasiparticles with the magnetic resonant mode. In particular the asymmetric dip-hump results in this model from the interplay of the gap, the mode and the van Hove singularity present in the band structure. Here we analyse new data for the three-layer compound Bi2223. Unlike in Ref. [1], we perform full unconstrained least-square fits in order to determine the various parameters of the model directly from the experimental data. This allows us to determine the doping dependence of the gap and of the magnetic resonance energy. [1] B. W. Hoogenboom, C. Berthod, M. Peter, ø. Fischer, and A. A. Kordyuk, Phys. Rev. B 67, 224502 (2003).

Ceremony 25th birthday Cern

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

None

2006-05-08

Célébration du 25ème anniversaire du Cern (jour par jour) avec discours de L.Van Hove et J.B.Adams, des interludes musicals offerts par Mme Mey et ses collègues (au debut 1.mouvement du quatuor avec piano no 3 de L.van Beethoven) Les directeurs généraux procéderont à la remise du souvenir aux membres de personnel ayant 25 années de service dans l'organisation. Un témoignage de reconnaissance est auss fait à l'interprète Mme Zwerner

Conference Salam/Musset

ScienceCinema

None

2018-05-25

The DG L. Van Hove introduces Professor A. Salam, born in 1926 in western Pakistan,one of the winners of the Nobel Prize in Physics this year. This is a celebration of his theoretical contributions which are known about worldwide. After each speech, one small history is presented by Paul Musset. Honorable mention is also given to the Gargamelle experiment and its collaborators.

Ceremony 25th birthday Cern

ScienceCinema

None

2018-05-18

Celebration of CERN's 25th birthday with a speech by L. Van Hove and J.B. Adams, musical interludes by Ms. Mey and her colleagues (starting with Beethoven). The general managers then proceed with the presentation of souvenirs to members of the personnel who have 25 years of service in the organization. A gesture of recognition is also given to Zwerner.

Hydrogen diffusion in liquid aluminum from ab initio molecular dynamics

NASA Astrophysics Data System (ADS)

Jakse, N.; Pasturel, A.

2014-05-01

Ab initio molecular dynamics simulations are used to describe the diffusion of hydrogen in liquid aluminum at different temperatures. Quasi-instantaneous jumps separating periods of localized vibrations around a mean position are found to characterize the hydrogen motion at the microscopic scale. The hydrogen motion is furthermore analyzed using the van Hove function. We highlight a non-Fickian behavior for the hydrogen diffusion due to a large spatial distribution of hydrogen jumps. We show that a generalized continuous time random walk (CTRW) model describes the experimental diffusion coefficients in a satisfactory manner. Finally, the impact of impurities and alloying elements on hydrogen diffusion in aluminum is discussed.

Van Hove singularities and spectral smearing in high-temperature superconducting H3S

NASA Astrophysics Data System (ADS)

Quan, Yundi; Pickett, Warren E.

2016-03-01

The superconducting phase of hydrogen sulfide at Tc=200 K observed by Drozdov and collaborators at pressures around 200 GPa is simple bcc I m 3 ¯m H3S from a combination of theoretical and experimental confirmation. The various "extremes" that are involved—high pressure implying extreme reduction of volume, extremely high H phonon energy scale around 1400 K, extremely high temperature for a superconductor—necessitates a close look at new issues raised by these characteristics in relation to high Tc itself. First principles methods are applied to analyze the H3S electronic structure, beginning with the effect of sulfur and then focusing on the origin and implications of the two van Hove singularities (vHs) providing an impressive peak in the density of states near the Fermi energy. Implications arising from strong coupling Migdal-Eliashberg theory are studied. It becomes evident that electron spectral density smearing due to virtual phonon emission and absorption must be accounted for in a correct understanding of this unusual material and to obtain accurate theoretical predictions. Means for increasing Tc in H3S -like materials are noted.

van Hove Singularities and Spectral Smearing in High Temperature Superconducting H3S

NASA Astrophysics Data System (ADS)

Quan, Yundi; Pickett, Warren E.

The superconducting phase of hydrogen sulfide at Tc=200 K observed by Drozdov and collaborators at pressures around 200 GPa is simple bcc Im 3 m H3S reopens questions about what is achievable in high Tc. The various ''extremes'' that are involved - pressure, implying extreme reduction of volume, extremely high H phonon energy scale around 1400K, extremely high temperature for a superconductor - necessitate a close look at new issues raised by these characteristics in relation to high Tc. We have applied first principles methods to analyze the H3S electronic structure, particularly the van Hove singularities (vHs) and the effect of sulfur. Focusing on the two closely spaced vHs near the Fermi level that give rise to the impressively sharp peak in the density of states, the implications of strong coupling Migdal-Eliashberg theory are assessed. The electron spectral density smearing due to virtual phonon emission and absorption, as done in earlier days for A15 superconductors, must be included explicitly to obtain accurate theoretical predictions and a correct understanding. Means for increasing Tc in H3S-like materials will be mentioned. NSF DMR Grant 1207622.

Electronic structure and the van Hove singularity scenario in high-T(sub c)H(g)Ba2CuO(4+delta) superconductors

NASA Technical Reports Server (NTRS)

Agrawal, Bal K.; Agrawal, Savitri

1995-01-01

The electronic structure and the hole concentrations in the high Tc superconductor HgBa2CuO(4+delta) (delta = O, 1) has been investigated by employing a first principles full potential self-consistent LMTO method with the local density functional theory. The scalar relativistic effects have been considered. The hole concentrations of the Cu-d and O-p(x,y) orbitals are seen to be larger for the HgBaCuO5 system than those of the HgBaCuO4 solid. However, the van Hove singularity (vHs) induced Cu-d and O-p peak which is seen to lie comparatively away and above the Fermi level in the delta = 1 system shifts towards the Fermi level in the delta = 0 system. Thus, the superconducting behavior appears to originate from the occurrence of the vHs peak at the Fermi level. The Fermi surface nesting area in the delta = 0 compound is seen to be larger than in the delta = 1 compound. The calculation reveals that the increase in pressure on the crystal enhances the hole concentrations but without showing any optimum value, On the other hand, the vHs peak approaches to-wards the Fermi level with pressure and crosses the Fermi surface near V/Vo approximately equals 0.625 (V and Vo are the crystal volumes at high and normal pressures, respectively). Our calculated value of the bulk modulus equal to 0.626 Mbar predicts the occurrence of this crossover at about 24 GPa which is in complete agreement with the experimental value. At this pressure the compound has maximum nesting area and self-doped behavior.

Enhancement of the thermoelectric efficiency in a T-shaped quantum dot system in the linear and nonlinear regimes

NASA Astrophysics Data System (ADS)

Gómez-Silva, G.; Orellana, P. A.; Anda, E. V.

2018-02-01

In the present work, we investigate the thermoelectric properties of a T-shaped double quantum dot system coupled to two metallic leads incorporating the intra-dot Coulomb interaction. We explore the role of the interference effects and Coulomb blockade on the thermoelectric efficiency of the system in the linear and nonlinear regimes. We studied as well the effect of a Van-Hove singularity of the leads density of states (DOS) at the neighborhood of the Fermi energy, a situation that can be obtained using a carbon nanotube, a graphene nano-ribbon or other contacts with one-dimensional properties. The system is studied above the Kondo temperature. The Coulomb blockade of the electronic charges is studied using the Hubbard III approximation, which properly describes the transport properties of this regime. In the linear response, our results show an enhancement of the thermopower and the figure of merit of the system. For a nonlinear situation, we calculate the thermoelectric efficiency and power output, concluding that the T-shaped double quantum dot is an efficient thermoelectric device. Moreover, we demonstrate the great importance of the DOS Van-Hove singularity at the neighborhood of the Fermi energy to obtain a very significant increase in the thermoelectric efficiency of the system.

Abrupt current switching in graphene bilayer tunnel transistors enabled by van Hove singularities.

PubMed

Alymov, Georgy; Vyurkov, Vladimir; Ryzhii, Victor; Svintsov, Dmitry

2016-04-21

In a continuous search for the energy-efficient electronic switches, a great attention is focused on tunnel field-effect transistors (TFETs) demonstrating an abrupt dependence of the source-drain current on the gate voltage. Among all TFETs, those based on one-dimensional (1D) semiconductors exhibit the steepest current switching due to the singular density of states near the band edges, though the current in 1D structures is pretty low. In this paper, we propose a TFET based on 2D graphene bilayer which demonstrates a record steep subthreshold slope enabled by van Hove singularities in the density of states near the edges of conduction and valence bands. Our simulations show the accessibility of 3.5 × 10(4) ON/OFF current ratio with 150 mV gate voltage swing, and a maximum subthreshold slope of (20 μV/dec)(-1) just above the threshold. The high ON-state current of 0.8 mA/μm is enabled by a narrow (~0.3 eV) extrinsic band gap, while the smallness of the leakage current is due to an all-electrical doping of the source and drain contacts which suppresses the band tailing and trap-assisted tunneling.

Abrupt current switching in graphene bilayer tunnel transistors enabled by van Hove singularities

PubMed Central

Alymov, Georgy; Vyurkov, Vladimir; Ryzhii, Victor; Svintsov, Dmitry

2016-01-01

In a continuous search for the energy-efficient electronic switches, a great attention is focused on tunnel field-effect transistors (TFETs) demonstrating an abrupt dependence of the source-drain current on the gate voltage. Among all TFETs, those based on one-dimensional (1D) semiconductors exhibit the steepest current switching due to the singular density of states near the band edges, though the current in 1D structures is pretty low. In this paper, we propose a TFET based on 2D graphene bilayer which demonstrates a record steep subthreshold slope enabled by van Hove singularities in the density of states near the edges of conduction and valence bands. Our simulations show the accessibility of 3.5 × 104 ON/OFF current ratio with 150 mV gate voltage swing, and a maximum subthreshold slope of (20 μV/dec)−1 just above the threshold. The high ON-state current of 0.8 mA/μm is enabled by a narrow (~0.3 eV) extrinsic band gap, while the smallness of the leakage current is due to an all-electrical doping of the source and drain contacts which suppresses the band tailing and trap-assisted tunneling. PMID:27098051

Atomic Dynamics in Simple Liquid: de Gennes Narrowing Revisited

NASA Astrophysics Data System (ADS)

Wu, Bin; Iwashita, Takuya; Egami, Takeshi

2018-03-01

The de Gennes narrowing phenomenon is frequently observed by neutron or x -ray scattering measurements of the dynamics of complex systems, such as liquids, proteins, colloids, and polymers. The characteristic slowing down of dynamics in the vicinity of the maximum of the total scattering intensity is commonly attributed to enhanced cooperativity. In this Letter, we present an alternative view on its origin through the examination of the time-dependent pair correlation function, the van Hove correlation function, for a model liquid in two, three, and four dimensions. We find that the relaxation time increases monotonically with distance and the dependence on distance varies with dimension. We propose a heuristic explanation of this dependence based on a simple geometrical model. This finding sheds new light on the interpretation of the de Gennes narrowing phenomenon and the α -relaxation time.

An effective 2-band eg model of sulfur hydride H3S for high-Tc superconductivity

NASA Astrophysics Data System (ADS)

Nishiguchi, Kazutaka; Teranishi, Shingo; Miyao, Satoaki; Matsushita, Goh; Kusakabe, Koichi

To understand high transition temperature (Tc) superconductivity in sulfur hydride H3S, we propose an effective 2-band model having the eg symmetry as the minimal model for H3S. Two eg orbitals centered on a sulfur S atom are chosen for the smallest representation of relevant bands with the van-Hove singularity around the Fermi levels except for the Γ-centered small hole pockets by the sulfur 3 p orbitals. By using the maximally localized Wannier functions, we derive the minimal effective model preserving the body-centered cubic (bcc) crystal symmetry of the H3S phase having the highest Tc ( 203 K under pressures) among the other polymorphs of H3S.

Meeting Jentschke

ScienceCinema

None

2018-05-18

After an introduction about the latest research and news at CERN, the DG W. Jentschke speaks about future management of CERN with two new general managers, who will be in charge for the next 5 years: Dr. J.B. Adams who will focus on the administration of CERN and also the construction of buildings and equipment, and Dr. L. Van Hove who will be responsible for research activities. The DG speaks about expected changes, shared services, different divisions and their leaders, etc.

Atomic Dynamics in Simple Liquid: de Gennes Narrowing Revisited

DOE PAGES

Wu, Bin; Iwashita, Takuya; Egami, Takeshi

2018-03-27

The de Gennes narrowing phenomenon is frequently observed by neutron or x-ray scattering measurements of the dynamics of complex systems, such as liquids, proteins, colloids, and polymers. The characteristic slowing down of dynamics in the vicinity of the maximum of the total scattering intensity is commonly attributed to enhanced cooperativity. In this Letter, we present an alternative view on its origin through the examination of the time-dependent pair correlation function, the van Hove correlation function, for a model liquid in two, three, and four dimensions. We find that the relaxation time increases monotonically with distance and the dependence on distancemore » varies with dimension. We propose a heuristic explanation of this dependence based on a simple geometrical model. Furthermore, this finding sheds new light on the interpretation of the de Gennes narrowing phenomenon and the α-relaxation time.« less

Atomic Dynamics in Simple Liquid: de Gennes Narrowing Revisited

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

Wu, Bin; Iwashita, Takuya; Egami, Takeshi

The de Gennes narrowing phenomenon is frequently observed by neutron or x-ray scattering measurements of the dynamics of complex systems, such as liquids, proteins, colloids, and polymers. The characteristic slowing down of dynamics in the vicinity of the maximum of the total scattering intensity is commonly attributed to enhanced cooperativity. In this Letter, we present an alternative view on its origin through the examination of the time-dependent pair correlation function, the van Hove correlation function, for a model liquid in two, three, and four dimensions. We find that the relaxation time increases monotonically with distance and the dependence on distancemore » varies with dimension. We propose a heuristic explanation of this dependence based on a simple geometrical model. Furthermore, this finding sheds new light on the interpretation of the de Gennes narrowing phenomenon and the α-relaxation time.« less

Dirac points, spinons and spin liquid in twisted bilayer graphene

NASA Astrophysics Data System (ADS)

Irkhin, V. Yu.; Skryabin, Yu. N.

2018-05-01

Twisted bilayer graphene is an excellent example of highly correlated system demonstrating a nearly flat electron band, the Mott transition and probably a spin liquid state. Besides the one-electron picture, analysis of Dirac points is performed in terms of spinon Fermi surface in the limit of strong correlations. Application of gauge field theory to describe deconfined spin liquid phase is treated. Topological quantum transitions, including those from small to large Fermi surface in the presence of van Hove singularities, are discussed.

Dynamic Structure Factor: An Introduction

NASA Astrophysics Data System (ADS)

Sturm, K.

1993-02-01

The doubly differential cross-section for weak inelastic scattering of waves or particles by manybody systems is derived in Born approximation and expressed in terms of the dynamic structure factor according to van Hove. The application of this very general scheme to scattering of neutrons, x-rays and high-energy electrons is discussed briefly. The dynamic structure factor, which is the space and time Fourier transform of the density-density correlation function, is a property of the many-body system independent of the external probe and carries information on the excitation spectrum of the system. The relation of the electronic structure factor to the density-density response function defined in linear-response theory is shown using the fluctuation-dissipation theorem. This is important for calculations, since the response function can be calculated approximately from the independent-particle response function in self-consistent field approximations, such as the random-phase approximation or the local-density approximation of the density functional theory. Since the density-density response function also determines the dielectric function, the dynamic structure can be expressed by the dielectric function.

Continuous-time random-walk approach to supercooled liquids: Self-part of the van Hove function and related quantities.

PubMed

Helfferich, J; Brisch, J; Meyer, H; Benzerara, O; Ziebert, F; Farago, J; Baschnagel, J

2018-06-01

From equilibrium molecular dynamics (MD) simulations of a bead-spring model for short-chain glass-forming polymer melts we calculate several quantities characterizing the single-monomer dynamics near the (extrapolated) critical temperature [Formula: see text] of mode-coupling theory: the mean-square displacement g 0 (t), the non-Gaussian parameter [Formula: see text] and the self-part of the van Hove function [Formula: see text] which measures the distribution of monomer displacements r in time t. We also determine these quantities from a continuous-time random walk (CTRW) approach. The CTRW is defined in terms of various probability distributions which we know from previous analysis. Utilizing these distributions the CTRW can be solved numerically and compared to the MD data with no adjustable parameter. The MD results reveal the heterogeneous and non-Gaussian single-particle dynamics of the supercooled melt near [Formula: see text]. In the time window of the early [Formula: see text] relaxation [Formula: see text] is large and [Formula: see text] is broad, reflecting the coexistence of monomer displacements that are much smaller ("slow particles") and much larger ("fast particles") than the average at time t, i.e. than [Formula: see text]. For large r the tail of [Formula: see text] is compatible with an exponential decay, as found for many glassy systems. The CTRW can reproduce the spatiotemporal dependence of [Formula: see text] at a qualitative to semiquantitative level. However, it is not quantitatively accurate in the studied temperature regime, although the agreement with the MD data improves upon cooling. In the early [Formula: see text] regime we also analyze the MD results for [Formula: see text] via the space-time factorization theorem predicted by ideal mode-coupling theory. While we find the factorization to be well satisfied for small r, both above and below [Formula: see text] , deviations occur for larger r comprising the tail of [Formula: see text]. The CTRW analysis suggests that single-particle "hops" are a contributing factor for these deviations.

Seeing real-space dynamics of liquid water through inelastic x-ray scattering.

PubMed

Iwashita, Takuya; Wu, Bin; Chen, Wei-Ren; Tsutsui, Satoshi; Baron, Alfred Q R; Egami, Takeshi

2017-12-01

Water is ubiquitous on earth, but we know little about the real-space motion of molecules in liquid water. We demonstrate that high-resolution inelastic x-ray scattering measurement over a wide range of momentum and energy transfer makes it possible to probe real-space, real-time dynamics of water molecules through the so-called Van Hove function. Water molecules are found to be strongly correlated in space and time with coupling between the first and second nearest-neighbor molecules. The local dynamic correlation of molecules observed here is crucial to a fundamental understanding of the origin of the physical properties of water, including viscosity. The results also suggest that the quantum-mechanical nature of hydrogen bonds could influence its dynamics. The approach used here offers a powerful experimental method for investigating real-space dynamics of liquids.

Dynamic Structure of a Molecular Liquid S0.5Cl0.5: Ab initio Molecular-Dynamics Simulations

NASA Astrophysics Data System (ADS)

Ohmura, Satoshi; Shimakura, Hironori; Kawakita, Yukinobu; Shimojo, Fuyuki; Yao, Makoto

2013-07-01

The static and dynamic structures of a molecular liquid S0.5Cl0.5 consisting of Cl--S--S--Cl (S2Cl2) type molecules are studied by means of ab initio molecular dynamics simulations. Both the calculated static and dynamic structure factors are in good agreement with experimental results. The dynamic structures are discussed based on van-Hove distinct correlation functions, molecular translational mean-square displacements (TMSD) and rotational mean-square displacements (RMSD). In the TMSD and RMSD, there are ballistic and diffusive regimes in the sub-picosecond and picosecond time regions, respectively. These time scales are consistent with the decay time observed experimentally. The interaction between molecules in the liquid is also discussed in comparison with that in another liquid chalcogen--halogen system Se0.5Cl0.5.

Equivalence of Brownian dynamics and dynamic Monte Carlo simulations in multicomponent colloidal suspensions.

PubMed

Cuetos, Alejandro; Patti, Alessandro

2015-08-01

We propose a simple but powerful theoretical framework to quantitatively compare Brownian dynamics (BD) and dynamic Monte Carlo (DMC) simulations of multicomponent colloidal suspensions. By extending our previous study focusing on monodisperse systems of rodlike colloids, here we generalize the formalism described there to multicomponent colloidal mixtures and validate it by investigating the dynamics in isotropic and liquid crystalline phases containing spherical and rodlike particles. In order to investigate the dynamics of multicomponent colloidal systems by DMC simulations, it is key to determine the elementary time step of each species and establish a unique timescale. This is crucial to consistently study the dynamics of colloidal particles with different geometry. By analyzing the mean-square displacement, the orientation autocorrelation functions, and the self part of the van Hove correlation functions, we show that DMC simulation is a very convenient and reliable technique to describe the stochastic dynamics of any multicomponent colloidal system. Our theoretical formalism can be easily extended to any colloidal system containing size and/or shape polydisperse particles.

Seeing real-space dynamics of liquid water through inelastic x-ray scattering

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

Iwashita, Takuya; Wu, Bin; Chen, Wei-Ren

Water is ubiquitous on earth, but we know little about the real-space motion of molecules in liquid water. We demonstrate that high-resolution inelastic x-ray scattering measurement over a wide range of momentum and energy transfer makes it possible to probe real-space, real-time dynamics of water molecules through the so-called Van Hove function. Water molecules are found to be strongly correlated in space and time with coupling between the first and second nearest-neighbor molecules. The local dynamic correlation of molecules observed here is crucial to a fundamental understanding of the origin of the physical properties of water, including viscosity. The resultsmore » also suggest that the quantum-mechanical nature of hydrogen bonds could influence its dynamics. Finally, the approach used here offers a powerful experimental method for investigating real-space dynamics of liquids.« less

Seeing real-space dynamics of liquid water through inelastic x-ray scattering

DOE PAGES

Iwashita, Takuya; Wu, Bin; Chen, Wei-Ren; ...

2017-12-22

Water is ubiquitous on earth, but we know little about the real-space motion of molecules in liquid water. We demonstrate that high-resolution inelastic x-ray scattering measurement over a wide range of momentum and energy transfer makes it possible to probe real-space, real-time dynamics of water molecules through the so-called Van Hove function. Water molecules are found to be strongly correlated in space and time with coupling between the first and second nearest-neighbor molecules. The local dynamic correlation of molecules observed here is crucial to a fundamental understanding of the origin of the physical properties of water, including viscosity. The resultsmore » also suggest that the quantum-mechanical nature of hydrogen bonds could influence its dynamics. Finally, the approach used here offers a powerful experimental method for investigating real-space dynamics of liquids.« less

Dynamic Determination of Some Optical and Electrical Properties of Galena Natural Mineral: Potassium Ethyl Xanthate Solution Interface

NASA Astrophysics Data System (ADS)

Todoran, D.; Todoran, R.; Anitas, E. M.; Szakacs, Zs.

2017-12-01

This paper presents results concerning optical and electrical properties of galena natural mineral and of the interface layer formed between it and the potassium ethyl xanthate solution. The applied experimental method was differential optical reflectance spectroscopy over the UV-Vis/NIR spectral domain. Computations were made using the Kramers-Kronig formalism. Spectral dependencies of the electron loss functions, determined from the reflectance data obtained from the polished mineral surface, display van Hove singularities, leading to the determination of its valence band gap and electron plasma energy. Time dependent measurement of the spectral dispersion of the relative reflectance of the film formed at the interface, using the same computational formalism, leads to the dynamical determination of the spectral variation of its optical and electrical properties. We computed behaviors of the dielectric constant (dielectric permittivity), the dielectric loss function, refractive index and extinction coefficient, effective valence number and of the electron loss functions. The measurements tend to stabilize when the dynamic adsorption-desorption equilibrium is reached at the interface level.

New solar selective coating based on carbon nanotubes

NASA Astrophysics Data System (ADS)

Abendroth, Thomas; Leupolt, Beate; Mäder, Gerrit; Härtel, Paul; Grählert, Wulf; Althues, Holger; Kaskel, Stefan; Beyer, Eckhard

2016-05-01

Carbon nanotubes (CNTs) can be applied to assemble a new type of solar selective coating system for solar thermal applications. In this work the predominant absorption processes occurring by interaction with π-plasmon and Van Hove singularities (VHS) were investigated by UV-VIS-NIR spectroscopy and ellipsometry. Not only optical properties for as deposited SWCNT thin films itself, but also the potential for systematic tailoring will be presented. Besides low cost technologies required, the adjustability of optical properties, as well as their thermal stability render CNT based solar selective coatings as promising alternative to commercially available coating systems.

Hall number across a van Hove singularity

DOE PAGES

Maharaj, Akash V.; Esterlis, Ilya; Zhang, Yi; ...

2017-07-24

In this paper, in the context of the relaxation time approximation to Boltzmann transport theory, we examine the behavior of the Hall number n H of a metal in the neighborhood of a Lifshitz transition from a closed Fermi surface to open sheets. We find a universal nonanalytic dependence of n H on the electron density in the high-field limit, but a nonsingular dependence at low fields. Finally, the existence of an assumed nematic transition produces a doping dependent n H similar to that observed in recent experiments in the high-temperature superconductor YBa 2Cu 3O 7-x.

Manipulation of spontaneous emission in a tapered photonic crystal fibre

NASA Astrophysics Data System (ADS)

Myers, S. J.; Fussell, D. P.; Dawes, J. M.; Mägi, E.; McPhedran, R. C.; Eggleton, B. J.; de Sterke, C. Martijn

2006-12-01

We characterize the spontaneous emission of dye that is introduced into the central core of a tapered photonic crystal fiber. Since the photonic crystal period in the fibre cladding varies along the taper, the transmission and spontaneous emission spectra over a wide range of relative frequencies can be observed. The spontaneous emission spectra of the fibre transverse to the fiber axis show suppression due to partial band-gaps of the structure, and also enhancement of spontaneous emission near the band edges. We associate these with van Hove features, as well as finite cluster size effects.

Algebraic Theory of Crystal Vibrations: Localization Properties of Wave Functions in Two-Dimensional Lattices

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

Dietz, Barbara; Iachello, Francesco; Macek, Michal

The localization properties of the wave functions of vibrations in two-dimensional (2D) crystals are studied numerically for square and hexagonal lattices within the framework of an algebraic model. The wave functions of 2D lattices have remarkable localization properties, especially at the van Hove singularities (vHs). Finite-size sheets with a hexagonal lattice (graphene-like materials), in addition, exhibit at zero energy a localization of the wave functions at zigzag edges, so-called edge states. The striped structure of the wave functions at a vHs is particularly noteworthy. We have investigated its stability and that of the edge states with respect to perturbations inmore » the lattice structure, and the effect of the boundary shape on the localization properties. We find that the stripes disappear instantaneously at the vHs in a square lattice when turning on the perturbation, whereas they broaden but persist at the vHss in a hexagonal lattice. For one of them, they eventually merge into edge states with increasing coupling, which, in contrast to the zero-energy edge states, are localized at armchair edges. The results are corroborated based on participation ratios, obtained under various conditions.« less

Algebraic Theory of Crystal Vibrations: Localization Properties of Wave Functions in Two-Dimensional Lattices

DOE PAGES

Dietz, Barbara; Iachello, Francesco; Macek, Michal

2017-08-07

The localization properties of the wave functions of vibrations in two-dimensional (2D) crystals are studied numerically for square and hexagonal lattices within the framework of an algebraic model. The wave functions of 2D lattices have remarkable localization properties, especially at the van Hove singularities (vHs). Finite-size sheets with a hexagonal lattice (graphene-like materials), in addition, exhibit at zero energy a localization of the wave functions at zigzag edges, so-called edge states. The striped structure of the wave functions at a vHs is particularly noteworthy. We have investigated its stability and that of the edge states with respect to perturbations inmore » the lattice structure, and the effect of the boundary shape on the localization properties. We find that the stripes disappear instantaneously at the vHs in a square lattice when turning on the perturbation, whereas they broaden but persist at the vHss in a hexagonal lattice. For one of them, they eventually merge into edge states with increasing coupling, which, in contrast to the zero-energy edge states, are localized at armchair edges. The results are corroborated based on participation ratios, obtained under various conditions.« less

Ion-ion dynamic structure factor, acoustic modes, and equation of state of two-temperature warm dense aluminum

NASA Astrophysics Data System (ADS)

Harbour, L.; Förster, G. D.; Dharma-wardana, M. W. C.; Lewis, Laurent J.

2018-04-01

The ion-ion dynamical structure factor and the equation of state of warm dense aluminum in a two-temperature quasiequilibrium state, with the electron temperature higher than the ion temperature, are investigated using molecular-dynamics simulations based on ion-ion pair potentials constructed from a neutral pseudoatom model. Such pair potentials based on density functional theory are parameter-free and depend directly on the electron temperature and indirectly on the ion temperature, enabling efficient computation of two-temperature properties. Comparison with ab initio simulations and with other average-atom calculations for equilibrium aluminum shows good agreement, justifying a study of quasiequilibrium situations. Analyzing the van Hove function, we find that ion-ion correlations vanish in a time significantly smaller than the electron-ion relaxation time so that dynamical properties have a physical meaning for the quasiequilibrium state. A significant increase in the speed of sound is predicted from the modification of the dispersion relation of the ion acoustic mode as the electron temperature is increased. The two-temperature equation of state including the free energy, internal energy, and pressure is also presented.

From elemental tellurium to Ge2Sb2Te5 melts: High temperature dynamic and relaxation properties in relationship with the possible fragile to strong transition

NASA Astrophysics Data System (ADS)

Flores-Ruiz, H.; Micoulaut, M.

2018-01-01

We investigate the dynamic properties of Ge-Sb-Te phase change melts using first principles molecular dynamics with a special emphasis on the effect of tellurium composition on melt dynamics. From structural models and trajectories established previously [H. Flores-Ruiz et al., Phys. Rev. B 92, 134205 (2015)], we calculate the diffusion coefficients for the different species, the activation energies for diffusion, the Van Hove correlation, and the intermediate scattering functions able to substantiate the dynamics and relaxation behavior of the liquids as a function of temperature and composition that is also compared to experiment whenever possible. We find that the diffusion is mostly Arrhenius-like and that the addition of Ge/Sb atoms leads to a global decrease of the jump probability and to an increase in activated dynamics for diffusion. Relaxation behavior is analyzed and used in order to evaluate the possibility of a fragile to strong transition that is evidenced from the calculated high fragility (M = 129) of Ge2Sb2Te5 at high temperatures.

Engineered circuit QED with dense resonant modes

NASA Astrophysics Data System (ADS)

Wilhelm, Frank; Egger, Daniel

2013-03-01

In circuit quantum electrodynamics even in the ultrastrong coupling regime, strong quasi-resonant interaction typically involves only one mode of the resonator as the mode spacing is comparable to the frequency of the mode. We are going to present an engineered hybrid transmission line consisting of a left-handed and a right-handed portion that has a low-frequency van-Hove singularity hence showing a dense mode spectrum at an experimentally accessible point. This gives rise to strong multi-mode coupling and can be utilized in multiple ways to create strongly correlated microwave photons. Supported by DARPA through the QuEST program and by NSERC Discovery grants

Dispersive Sachdev-Ye-Kitaev model: Band structure and quantum chaos

NASA Astrophysics Data System (ADS)

Zhang, Pengfei

2017-11-01

The Sachdev-Ye-Kitaev (SYK) model is a concrete model for a non-Fermi liquid with maximally chaotic behavior in (0 +1 ) dimensions. In order to gain some insights into real materials in higher dimensions where fermions could hop between different sites, here we consider coupling a SYK lattice by constant hopping. We call this the dispersive SYK model. Focusing on (1 +1 ) -dimensional homogeneous hopping, by either tuning the temperature or the relative strength of the random interaction (hopping) and constant hopping, we find a crossover between a dispersive metal to an incoherent metal, where the dynamic exponent z changes from 1 to ∞ . We study the crossover by calculating the spectral function, charge density correlator, and the Lyapunov exponent. We further find the Lyapunov exponent becomes larger when the chemical potential is tuned to approach a van Hove singularity because of the large density of states near the Fermi surface. The effect of the topological nontrivial bands is also discussed.

Structural ordering at solid-liquid interfaces in Al-Sm system: A molecular-dynamics study

DOE PAGES

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

2016-07-12

The structural ordering at solid-liquid interfaces far from equilibrium is studied with molecular dynamics simulations for the Al-Sm system. Using the van-Hove self-correlation function as the criterion to identify attachment/detachment events that occur at the interface, we are able to determine the time-dependent interface position, and characterize the detailed interfacial structure ordering surrounding the attached atoms. For the interface between an undercooled Al90Sm10 liquid and a metastable cubic structure, the solid induces the crystalline order of the cubic phase in the liquid layers, promoting the continuous growth of the crystal phase. When the same liquid is put in contact withmore » f.c.c. Al, Sm from the liquid can still attach to the solid interface despite its insolubility in the Al lattice. Non-f.c.c. order is revealed surrounding the attached Sm atoms. Lastly, we show that the local structure ordering at interface is highly correlated to solid packing and liquid ordering.« less

Diverse magnetic quantization in bilayer silicene

NASA Astrophysics Data System (ADS)

Do, Thi-Nga; Shih, Po-Hsin; Gumbs, Godfrey; Huang, Danhong; Chiu, Chih-Wei; Lin, Ming-Fa

2018-03-01

The generalized tight-binding model is developed to investigate the rich and unique electronic properties of A B -bt (bottom-top) bilayer silicene under uniform perpendicular electric and magnetic fields. The first pair of conduction and valence bands, with an observable energy gap, displays unusual energy dispersions. Each group of conduction/valence Landau levels (LLs) is further classified into four subgroups, i.e., the sublattice- and spin-dominated LL subgroups. The magnetic-field-dependent LL energy spectra exhibit irregular behavior corresponding to the critical points of the band structure. Moreover, the electric field can induce many LL anticrossings. The main features of the LLs are uncovered with many van Hove singularities in the density-of-states and nonuniform delta-function-like peaks in the magnetoabsorption spectra. The feature-rich magnetic quantization directly reflects the geometric symmetries, intralayer and interlayer atomic interactions, spin-orbital couplings, and field effects. The results of this work can be applied to novel designs of Si-based nanoelectronics and nanodevices with enhanced mobilities.

Electrons at the monkey saddle: A multicritical Lifshitz point

NASA Astrophysics Data System (ADS)

Shtyk, A.; Goldstein, G.; Chamon, C.

2017-01-01

We consider two-dimensional interacting electrons at a monkey saddle with dispersion ∝px3-3 pxpy2 . Such a dispersion naturally arises at the multicritical Lifshitz point when three Van Hove saddles merge in an elliptical umbilic elementary catastrophe, which we show can be realized in biased bilayer graphene. A multicritical Lifshitz point of this kind can be identified by its signature Landau level behavior Em∝(Bm ) 3 /2 and related oscillations in thermodynamic and transport properties, such as de Haas-Van Alphen and Shubnikov-de Haas oscillations, whose period triples as the system crosses the singularity. We show, in the case of a single monkey saddle, that the noninteracting electron fixed point is unstable to interactions under the renormalization-group flow, developing either a superconducting instability or non-Fermi-liquid features. Biased bilayer graphene, where there are two non-nested monkey saddles at the K and K' points, exhibits an interplay of competing many-body instabilities, namely, s -wave superconductivity, ferromagnetism, and spin- and charge-density waves.

Multiple hot-carrier collection in photo-excited graphene Moiré superlattices

PubMed Central

Wu, Sanfeng; Wang, Lei; Lai, You; Shan, Wen-Yu; Aivazian, Grant; Zhang, Xian; Taniguchi, Takashi; Watanabe, Kenji; Xiao, Di; Dean, Cory; Hone, James; Li, Zhiqiang; Xu, Xiaodong

2016-01-01

In conventional light-harvesting devices, the absorption of a single photon only excites one electron, which sets the standard limit of power-conversion efficiency, such as the Shockley-Queisser limit. In principle, generating and harnessing multiple carriers per absorbed photon can improve efficiency and possibly overcome this limit. We report the observation of multiple hot-carrier collection in graphene/boron-nitride Moiré superlattice structures. A record-high zero-bias photoresponsivity of 0.3 A/W (equivalently, an external quantum efficiency exceeding 50%) is achieved using graphene’s photo-Nernst effect, which demonstrates a collection of at least five carriers per absorbed photon. We reveal that this effect arises from the enhanced Nernst coefficient through Lifshtiz transition at low-energy Van Hove singularities, which is an emergent phenomenon due to the formation of Moiré minibands. Our observation points to a new means for extremely efficient and flexible optoelectronics based on van der Waals heterostructures. PMID:27386538

Single-particle properties of the Hubbard model in a novel three-pole approximation

NASA Astrophysics Data System (ADS)

Di Ciolo, Andrea; Avella, Adolfo

2018-05-01

We study the 2D Hubbard model using the Composite Operator Method within a novel three-pole approximation. Motivated by the long-standing experimental puzzle of the single-particle properties of the underdoped cuprates, we include in the operatorial basis, together with the usual Hubbard operators, a field describing the electronic transitions dressed by the nearest-neighbor spin fluctuations, which play a crucial role in the unconventional behavior of the Fermi surface and of the electronic dispersion. Then, we adopt this approximation to study the single-particle properties in the strong coupling regime and find an unexpected behavior of the van Hove singularity that can be seen as a precursor of a pseudogap regime.

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

Felser, Claudia, E-mail: felser@cpfs.mpg.de; Wollmann, Lukas; Chadov, Stanislav

Heusler compounds are a remarkable class of materials with more than 1000 members and a wide range of extraordinary multi-functionalities including halfmetallic high-temperature ferri- and ferromagnets, multi-ferroics, shape memory alloys, and tunable topological insulators with a high potential for spintronics, energy technologies, and magneto-caloric applications. The tunability of this class of materials is exceptional and nearly every functionality can be designed. Co{sub 2}-Heusler compounds show high spin polarization in tunnel junction devices and spin-resolved photoemission. Manganese-rich Heusler compounds attract much interest in the context of spin transfer torque, spin Hall effect, and rare earth free hard magnets. Most Mn{sub 2}-Heuslermore » compounds crystallize in the inverse structure and are characterized by antiparallel coupling of magnetic moments on Mn atoms; the ferrimagnetic order and the lack of inversion symmetry lead to the emergence of new properties that are absent in ferromagnetic centrosymmetric Heusler structures, such as non-collinear magnetism, topological Hall effect, and skyrmions. Tetragonal Heusler compounds with large magneto crystalline anisotropy can be easily designed by positioning the Fermi energy at the van Hove singularity in one of the spin channels. Here, we give a comprehensive overview and a prospective on the magnetic properties of Heusler materials.« less

Thermodynamic scaling in ionically conducting glasses and melts

NASA Astrophysics Data System (ADS)

Habasaki, Junko

2013-02-01

Molecular dynamics simulations have been performed to learn temperature, composition, pressure dependencies of the diffusivity and structures in the system having ion channels and network formers. Validity of the thermodynamic scaling in the lithium silicate glasses and melts is shown, where the scaling concept is extended with an aid of a percolation aspect of the ion channels. All diffusion coefficients of ions of different compositions, temperatures, pressures are successfully represented by a single master curve as a function of system volumes, temperatures and volume fraction of M2O part. It enables us to predict the diffusivity in different conditions. Furthermore, it suggests an applicability of scaling concept for the sub-structures in more complex systems. Nearby points on the master curve have the comparable MSD as well as self-part of the van Hove functions. Similarity is observed from an early term region. This observation is consistent to our previous claims [K. L. Ngai, J. Habasaki, D. Prevosto, S. Capaccioli, Marian Paluch, J. Chem. Phys. 137, 034511 (2012)] that the thermodynamic scaling of α-Relaxation time stems from the Johari-Goldstein β-relaxation or the primitive relaxation of the coupling model.

Exotic ferromagnetism in the two-dimensional quantum material C3N

NASA Astrophysics Data System (ADS)

Huang, Wen-Cheng; Li, Wei; Liu, Xiaosong

2018-04-01

The search for and study of exotic quantum states in novel low-dimensional quantum materials have triggered extensive research in recent years. Here, we systematically study the electronic and magnetic structures in the newly discovered two-dimensional quantum material C3N within the framework of density functional theory. The calculations demonstrate that C3N is an indirect-band semiconductor with an energy gap of 0.38 eV, which is in good agreement with experimental observations. Interestingly, we find van Hove singularities located at energies near the Fermi level, which is half that of graphene. Thus, the Fermi energy easily approaches that of the singularities, driving the system to ferromagnetism, under charge carrier injection, such as electric field gating or hydrogen doping. These findings not only demonstrate that the emergence of magnetism stems from the itinerant electron mechanism rather than the effects of local magnetic impurities, but also open a new avenue to designing field-effect transistor devices for possible realization of an insulator-ferromagnet transition by tuning an external electric field.

Spin and charge transport through 1D Moire Crystals

NASA Astrophysics Data System (ADS)

Barraud, Clement; Bonnet, Romeo; Martin, Pascal; Della Rocca, Maria Luisa; Lafarge, Philippe; Laboratoire Matériaux Et Phénomènes Quantiques Team; Laboratoire Itodys Team

Multiwall carbon nanotubes are good candidates for propagating spin information over large distances due to the large mobility of the carriers and to the weak spin-orbit coupling and hyperfine interactions. In this talk, I will present an experimental study concerning charge and spin transport through large diameter multiwall carbon nanotubes presenting intershell interactions leading to superlattice effects (1D Moire). After a description of 1D Moire crystals and to the implication of such superlattices in quantum transport, I will show that spin transport seems to be very efficient close to the new van Hove singularities. Clear magnetoresistance signals of the order of 40 % are reported at low temperatures. We acknowledge financial supports from the Labex SEAM and DIM NANO-K.

Electrons at the monkey saddle: a multicritical Lifshitz point

NASA Astrophysics Data System (ADS)

Shtyk, Alex; Goldstein, Garry; Chamon, Claudio

We consider 2D interacting electrons at a monkey saddle with dispersion px3 - 3pxpy2 . Such a dispersion naturally arises at the multicritical Lifshitz point when three van Hove saddles merge in an elliptical umbilic elementary catastrophe, which we show can be realized in biased bilayer graphene. A multicritical Lifshitz point of this kind can be identified by its signature Landau level behavior Em (Bm) 3 / 2 and related oscillations in thermodynamic and transport properties, such as de Haas-van Alphen and Shubnikov-de Haas oscillations, whose period triples as the system crosses the singularity. We show, in the case of a single monkey saddle, that the non-interacting electron fixed point is unstable to interactions under the renormalization group flow, developing either a superconducting instability or non-Fermi liquid features. Biased bilayer graphene, where there are two non-nested monkey saddles at the K and K' points, exhibits an interplay of competing many-body instabilities, namely s-wave superconductivity, ferromagnetism, and spin- and charge-density wave. DOE DE-FG02-06ER46316.

Moiré edge states in twisted graphene nanoribbons

NASA Astrophysics Data System (ADS)

Fleischmann, M.; Gupta, R.; Weckbecker, D.; Landgraf, W.; Pankratov, O.; Meded, V.; Shallcross, S.

2018-05-01

The edge physics of graphene based systems is well known to be highly sensitive to the atomic structure at the boundary, with localized zero mode edge states found only on the zigzag-type termination of the lattice. Here we demonstrate that the graphene twist bilayer supports an additional class of edge states, that (i) are found for all edge geometries and thus are robust against edge roughness, (ii) occur at energies coinciding with twist induced Van Hove singularities in the bulk and (iii) possess an electron density strongly modulated by the moiré lattice. Interestingly, these "moiré edge states" exist only for certain lattice commensurations and thus the edge physics of the twist bilayer is, in dramatic contrast to that of the bulk, not uniquely determined by the twist angle.

Effect of periodic potential on exciton states in semiconductor carbon nanotubes

DOE PAGES

Roslyak, Oleksiy; Piryatinski, Andrei

2016-05-28

Here we develop a theoretical background to treat exciton states in semiconductor single-walled carbon nanotubes (SWCNTs) in the presence of a periodic potential induced by a surface acoustic wave (SAW) propagating along SWCNT. The formalism accounts for the electronic band splitting into the Floquet subbands induced by the Bragg scattering on the SAW potential. Optical transitions between the Floquet states and correlated electron–hole pairs (excitons) are numerically examined. Formation of new van Hove singularities within the edges of Floquet sub-bands and associated transfer of the exciton oscillator strengths resulting in the photoluminescence quenching are predicted. The simulations demonstrate the excitonmore » energy red Stark shift and reduction in the exciton binding energy. We provide comparison of our results with reported theoretical and experimental studies.« less

Lifshitz transition and thermoelectric properties of bilayer graphene

NASA Astrophysics Data System (ADS)

Suszalski, Dominik; Rut, Grzegorz; Rycerz, Adam

2018-03-01

This is a numerical study of thermoelectric properties of ballistic bilayer graphene in the presence of a trigonal warping term in the effective Hamiltonian. We find, in the mesoscopic samples of the length L >10 μ m at sub-Kelvin temperatures, that both the Seebeck coefficient and the Lorentz number show anomalies (the additional maximum and minimum, respectively) when the electrochemical potential is close to the Lifshitz energy, which can be attributed to the presence of the van Hove singularity in a bulk density of states. At higher temperatures the anomalies vanish, but measurable quantities characterizing the remaining maximum of the Seebeck coefficient still unveil the presence of massless Dirac fermions and make it possible to determine the trigonal warping strength. Behavior of the thermoelectric figure of merit (Z T ) is also discussed.

Investigation of local modification and luminescence of a carbon nanotube by scanning tunneling microscopy

NASA Astrophysics Data System (ADS)

Katano, Satoshi; Fujita, Hiroto; Uehara, Yoichi

2018-01-01

We have studied the nanoscale luminescence from a multiwalled carbon nanotube (CNT) adsorbed on Au(111) using a scanning tunneling microscope (STM). STM images revealed that a number of isolated chains of CNTs can be deposited by dry contact transfer while keeping the surface clean. By injecting tunneling electrons from the STM tip to the CNT, we observed STM light emission (STM-LE) from the CNT in the visible-light range, showing electronic transitions between the bands associated with the van Hove singularity in the density of states of the CNT. The STM-LE spectrum was obviously changed after introducing the local defect created by the STM tip, indicating the controllability of the nanoscale luminescence within a single chain of a CNT.

Optical spectroscopy study of the three-dimensional Dirac semimetal ZrTe 5

DOE PAGES

Chen, R. Y.; Gu, G. D.; Zhang, S. J.; ...

2015-08-05

Three-dimensional (3D) topological Dirac materials have been under intensive study recently. The layered compound ZrTe 5 has been suggested to be one such material as a result of transport and angle-resolved photoemission spectroscopy experiments. Here, we perform infrared reflectivity measurements to investigate the underlying physics of this material. The derived optical conductivity increases linearly with frequency below normal interband transitions, which provides optical spectroscopic proof of a 3D Dirac semimetal. In addition, the plasma edge shifts dramatically to lower energy upon temperature cooling, which might be due to the shrinking of the lattice parameters. Additionally, an extremely sharp peak showsmore » up in the frequency-dependent optical conductivity, indicating the presence of a Van Hove singularity in the joint density of state.« less

Quasiparticle self-consistent GW study of cuprates: electronic structure, model parameters, and the two-band theory for Tc

PubMed Central

Jang, Seung Woo; Kotani, Takao; Kino, Hiori; Kuroki, Kazuhiko; Han, Myung Joon

2015-01-01

Despite decades of progress, an understanding of unconventional superconductivity still remains elusive. An important open question is about the material dependence of the superconducting properties. Using the quasiparticle self-consistent GW method, we re-examine the electronic structure of copper oxide high-Tc materials. We show that QSGW captures several important features, distinctive from the conventional LDA results. The energy level splitting between and is significantly enlarged and the van Hove singularity point is lowered. The calculated results compare better than LDA with recent experimental results from resonant inelastic xray scattering and angle resolved photoemission experiments. This agreement with the experiments supports the previously suggested two-band theory for the material dependence of the superconducting transition temperature, Tc. PMID:26206417

Electronic Structure and Properties of Deformed Carbon Nanotubes

NASA Technical Reports Server (NTRS)

Yang, Liu; Arnold, Jim (Technical Monitor)

2001-01-01

A theoretical framework based on Huckel tight-binding model has been formulated to analyze the electronic structure of carbon nanotubes under uniform deformation. The model successfully quantifies the dispersion relation, density of states and bandgap change of nanotubes under uniform stretching, compression, torsion and bending. Our analysis shows that the shifting of the Fermi point away from the Brillouin zone vertices is the key reason for these changes. As a result of this shifting, the electronic structure of deformed carbon nanotubes varies dramatically depending on their chirality and deformation mode. Treating the Fermi point as a function of strain and tube chirality, the analytical solution preserves the concise form of undeformed carbon nanotubes. It predicts the shifting, merging and splitting of the Van Hove singularities in the density of states and the zigzag pattern of bandgap change under strains. Four orbital tight-binding simulations of carbon nanotubes under uniform stretching, compression, torsion and bending have been performed to verify the analytical solution. Extension to more complex systems are being performed to relate this analytical solution to the spectroscopic characterization, device performance and proposed quantum structures induced by the deformation. The limitations of this model will also be discussed.

Nonequilibrium Statistical Operator Method and Generalized Kinetic Equations

NASA Astrophysics Data System (ADS)

Kuzemsky, A. L.

2018-01-01

We consider some principal problems of nonequilibrium statistical thermodynamics in the framework of the Zubarev nonequilibrium statistical operator approach. We present a brief comparative analysis of some approaches to describing irreversible processes based on the concept of nonequilibrium Gibbs ensembles and their applicability to describing nonequilibrium processes. We discuss the derivation of generalized kinetic equations for a system in a heat bath. We obtain and analyze a damped Schrödinger-type equation for a dynamical system in a heat bath. We study the dynamical behavior of a particle in a medium taking the dissipation effects into account. We consider the scattering problem for neutrons in a nonequilibrium medium and derive a generalized Van Hove formula. We show that the nonequilibrium statistical operator method is an effective, convenient tool for describing irreversible processes in condensed matter.

Strong 3D and 1D magnetism in hexagonal Fe-chalcogenides FeS and FeSe vs. weak magnetism in hexagonal FeTe

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

Parker, David S.

2017-06-13

We present a comparative theoretical study of the hexagonal forms of the Fe-chalcogenides FeS, FeSe and FeTe with their better known tetragonal forms. While the tetragonal forms exhibit only an incipient antiferromagnetism and experimentally show superconductivity when doped, the hexagonal forms of FeS and FeSe display a robust magnetism. We show that this strong magnetism arises from a van Hove singularity associated with the direct Fe-Fe c-axis chains in the generally more three-dimensional NiAs structure. We also find that hexagonal FeTe is much less magnetic than the other two hexagonal materials, so that unconventional magnetically-mediated superconductivity is possible, although amore » large T c value is unlikely.« less

Reconstruction of Band Structure Induced by Electronic Nematicity in an FeSe Superconductor

NASA Astrophysics Data System (ADS)

Nakayama, K.; Miyata, Y.; Phan, G. N.; Sato, T.; Tanabe, Y.; Urata, T.; Tanigaki, K.; Takahashi, T.

2014-12-01

We have performed high-resolution angle-resolved photoemission spectroscopy on an FeSe superconductor (Tc˜8 K ), which exhibits a tetragonal-to-orthorhombic structural transition at Ts˜90 K . At low temperature, we found splitting of the energy bands as large as 50 meV at the M point in the Brillouin zone, likely caused by the formation of electronically driven nematic states. This band splitting persists up to T ˜110 K , slightly above Ts, suggesting that the structural transition is triggered by the electronic nematicity. We have also revealed that at low temperature the band splitting gives rise to a van Hove singularity within 5 meV of the Fermi energy. The present result strongly suggests that this unusual electronic state is responsible for the unconventional superconductivity in FeSe.

Quasiparticle self-consistent GW study of cuprates: electronic structure, model parameters, and the two-band theory for Tc.

PubMed

Jang, Seung Woo; Kotani, Takao; Kino, Hiori; Kuroki, Kazuhiko; Han, Myung Joon

2015-07-24

Despite decades of progress, an understanding of unconventional superconductivity still remains elusive. An important open question is about the material dependence of the superconducting properties. Using the quasiparticle self-consistent GW method, we re-examine the electronic structure of copper oxide high-Tc materials. We show that QSGW captures several important features, distinctive from the conventional LDA results. The energy level splitting between d(x(2)-y(2)) and d(3z(2)-r(2)) is significantly enlarged and the van Hove singularity point is lowered. The calculated results compare better than LDA with recent experimental results from resonant inelastic xray scattering and angle resolved photoemission experiments. This agreement with the experiments supports the previously suggested two-band theory for the material dependence of the superconducting transition temperature, Tc.

A high-efficiency spin polarizer based on edge and surface disordered silicene nanoribbons

NASA Astrophysics Data System (ADS)

Xu, Ning; Zhang, Haiyang; Wu, Xiuqiang; Chen, Qiao; Ding, Jianwen

2018-07-01

Using the tight-binding formalism, we explore the effect of weak disorder upon the conductance of zigzag edge silicene nanoribbons (SiNRs), in the limit of phase-coherent transport. We find that the fashion of the conductance varies with disorder, and depends strongly on the type of disorder. Conductance dips are observed at the Van Hove singularities, owing to quasilocalized states existing in surface disordered SiNRs. A conductance gap is observed around the Fermi energy for both edge and surface disordered SiNRs, because edge states are localized. The average conductance of the disordered SiNRs decreases exponentially with the increase of disorder, and finally tends to disappear. The near-perfect spin polarization can be realized in SiNRs with a weak edge or surface disorder, and also can be attained by both the local electric field and the exchange field.

Terahertz conductivity of twisted bilayer graphene

NASA Astrophysics Data System (ADS)

Chia, Elbert E. M.; Zou, Xingquan; Shang, Jingzhi; Leaw, Jianing; Luo, Zhiqiang; Luo, Liyan; Cheong, Siew Ann; Su, Haibin; Zhu, Jian-Xin; Castro Neto, A. H.; Yu, Ting

2013-03-01

Using terahertz time-domain spectroscopy, the real part of optical conductivity [σ1 (ω) ] of twisted bilayer graphene was obtained at different temperatures (10 - 300 K) in the frequency range 0.3 - 3 THz. On top of a Drude-like response, we see a strong and narrow peak in σ1 (ω) at ~2.7 THz. We analyze the overall Drude-like response using a disorder-dependent (unitary scattering) model, then attribute the peak at 2.7 THz to an enhanced density of states at that energy, that is caused by the presence of van Hove singularities arising from a commensurate twisting of the two graphene layers. Singapore MOE AcRF Tier 2 (ARC 23/08), NRF-CRP (NRF-CRP4-2008-04), NNSA of the U.S. DOE at LANL (DE-AC52-06NA25396), LANL LDRD Program, NRF-CRP (R-144-000-295-281), DOE DE-FG02-08ER46512, ONR MURI N00014-09-1-1063.

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

Markiewicz, R. S.; Buda, I. G.; Mistark, P.

Here, we propose a new approach to understand the origin of the pseudogap in the cuprates, in terms of bosonic entropy. The near-simultaneous softening of a large number of different q-bosons yields an extended range of short-range order, wherein the growth of magnetic correlations with decreasing temperature T is anomalously slow. These entropic effects cause the spectral weight associated with the Van Hove singularity (VHS) to shift rapidly and nearly linearly toward half filling at higher T, consistent with a picture of the VHS driving the pseudogap transition at a temperature ~T*. As a byproduct, we develop an order-parameter classificationmore » scheme that predicts supertransitions between families of order parameters. As one example, we find that by tuning the hopping parameters, it is possible to drive the cuprates across a transition between Mott and Slater physics, where a spin-frustrated state emerges at the crossover.« less

Visualizing One-Dimensional Electronic States and their Scattering in Semi-conducting Nanowires

NASA Astrophysics Data System (ADS)

Beidenkopf, Haim; Reiner, Jonathan; Norris, Andrew; Nayak, Abhay Kumar; Avraham, Nurit; Shtrikman, Hadas

One-dimensional electronic systems constitute a fascinating playground for the emergence of exotic electronic effects and phases, within and beyond the Tomonaga-Luttinger liquid paradigm. More recently topological superconductivity and Majorana modes were added to that long list of phenomena. We report scanning tunneling microscopy and spectroscopy measurements conducted on pristine, epitaxialy grown InAs nanowires. We resolve the 1D electronic band structure manifested both via Van-Hove singularities in the local density-of-states, as well as by the quasi-particle interference patterns, induced by scattering from surface impurities. By studying the scattering of the one-dimensional electronic states off various scatterers, including crystallographic defects and the nanowire end, we identify new one-dimensional relaxation regimes and yet unexplored effects of interactions. Some of these may bear implications on the topological superconducting state and Majorana modes therein. The authors acknowledge support from the Israeli Science Foundation (ISF).

Universal phase diagrams with superconducting domes for electronic flat bands

NASA Astrophysics Data System (ADS)

Löthman, Tomas; Black-Schaffer, Annica M.

2017-08-01

Condensed matter systems with flat bands close to the Fermi level generally exhibit, due to their very large density of states, extraordinarily high critical ordering temperatures of symmetry-breaking orders, such as superconductivity and magnetism. Here we show that the critical temperatures follow one of two universal curves with doping away from a flat band depending on the ordering channel, which completely dictates both the general order competition and the phase diagram. Notably, we find that orders in the particle-particle channel (superconducting orders) survive decisively farther than orders in the particle-hole channel (magnetic or charge orders) because the channels have fundamentally different polarizabilities. Thus, even if a magnetic or charge order initially dominates, superconducting domes are still likely to exist on the flanks of flat bands. We apply these general results to both the topological surface flat bands of rhombohedral ABC-stacked graphite and to the Van Hove singularity of graphene.

Photoemission and muon spin relaxation spectroscopy of the iron-based Rb0.77Fe1.61Se2 superconductor: Crucial role of the cigar-shaped Fermi surface

NASA Astrophysics Data System (ADS)

Maletz, J.; Zabolotnyy, V. B.; Evtushinsky, D. V.; Yaresko, A. N.; Kordyuk, A. A.; Shermadini, Z.; Luetkens, H.; Sedlak, K.; Khasanov, R.; Amato, A.; Krzton-Maziopa, A.; Conder, K.; Pomjakushina, E.; Klauss, H.-H.; Rienks, E. D. L.; Büchner, B.; Borisenko, S. V.

2013-10-01

In this study, we investigate the electronic and magnetic properties of Rb0.77Fe1.61Se2 (Tc = 32.6 K) in normal and superconducting states by means of photoemission and μSR spectroscopies as well as band-structure calculations. We demonstrate that the unusual behavior of these materials is the result of separation into metallic (˜12%) and insulating (˜88%) phases. Only the former becomes superconducting and has a usual electronic structure of electron-doped FeSe slabs. Our results thus imply that the antiferromagnetic insulating phase is just a by-product of Rb intercalation and its magnetic properties have no direct relation to the superconductivity. Instead, we find that also in this class of iron-based compounds, the key ingredient for superconductivity is a certain proximity of a Van Hove singularity to the Fermi level.

Physical properties and electronic structure of a new barium titanate suboxide Ba 1+δTi 13-δO₁₂ (δ = 0.11)

DOE PAGES

Rotundu, Costel R.; Jiang, Shan; Deng, Xiaoyu; ...

2015-04-01

The structure, transport, thermodynamic properties, x-ray absorption spectra (XAS), and electronic structure of a new barium titanate suboxide, Ba 1+δTi 13-δO₁₂ (δ = 0.11), are reported. It is a paramagnetic poor metal with hole carriers dominating the transport. Fermi liquid behavior appears at low temperature. The oxidization state of Ti obtained by the XAS is consistent with the metallic Ti²⁺ state. Local density approximation band structure calculations reveal the material is near the Van Hove singularity. The pseudogap behavior in the Ti-d band and the strong hybridization between the Ti-d and O-p orbitals reflect the characteristics of the building blocksmore » of the Ti₁₃ semi-cluster and the TiO₄ quasi-squares, respectively.« less

Strain and curvature induced evolution of electronic band structures in twisted graphene bilayer.

PubMed

Yan, Wei; He, Wen-Yu; Chu, Zhao-Dong; Liu, Mengxi; Meng, Lan; Dou, Rui-Fen; Zhang, Yanfeng; Liu, Zhongfan; Nie, Jia-Cai; He, Lin

2013-01-01

It is well established that strain and geometry could affect the band structure of graphene monolayer dramatically. Here we study the evolution of local electronic properties of a twisted graphene bilayer induced by a strain and a high curvature, which are found to strongly affect the local band structures of the twisted graphene bilayer. The energy difference of the two low-energy van Hove singularities decreases with increasing lattice deformation and the states condensed into well-defined pseudo-Landau levels, which mimic the quantization of massive chiral fermions in a magnetic field of about 100 T, along a graphene wrinkle. The joint effect of strain and out-of-plane distortion in the graphene wrinkle also results in a valley polarization with a significant gap. These results suggest that strained graphene bilayer could be an ideal platform to realize the high-temperature zero-field quantum valley Hall effect.

Entropic Origin of Pseudogap Physics and a Mott-Slater Transition in Cuprates

DOE PAGES

Markiewicz, R. S.; Buda, I. G.; Mistark, P.; ...

2017-03-22

Here, we propose a new approach to understand the origin of the pseudogap in the cuprates, in terms of bosonic entropy. The near-simultaneous softening of a large number of different q-bosons yields an extended range of short-range order, wherein the growth of magnetic correlations with decreasing temperature T is anomalously slow. These entropic effects cause the spectral weight associated with the Van Hove singularity (VHS) to shift rapidly and nearly linearly toward half filling at higher T, consistent with a picture of the VHS driving the pseudogap transition at a temperature ~T*. As a byproduct, we develop an order-parameter classificationmore » scheme that predicts supertransitions between families of order parameters. As one example, we find that by tuning the hopping parameters, it is possible to drive the cuprates across a transition between Mott and Slater physics, where a spin-frustrated state emerges at the crossover.« less

Coupled study by TEM/EELS and STM/STS of electronic properties of C- and CN-nanotubes

NASA Astrophysics Data System (ADS)

Lin, Hong; Lagoute, Jérôme; Repain, Vincent; Chacon, Cyril; Girard, Yann; Lauret, Jean-Sébastien; Arenal, Raul; Ducastelle, François; Rousset, Sylvie; Loiseau, Annick

2011-12-01

Carbon nanotubes are the focus of considerable research efforts due to their fascinating physical properties. They provide an excellent model system for the study of one-dimensional materials and molecular electronics. The chirality of nanotubes can lead to very different electronic behaviour, either metallic or semiconducting. Their electronic spectrum consists of a series of Van Hove singularities defining a bandgap for semiconducting tubes and molecular orbitals at the corresponding energies. A promising way to tune the nanotubes electronic properties for future applications is to use doping by heteroatoms. Here we report on the experimental investigation of the role of many-body interactions in nanotube bandgaps, the visualization in direct space of the molecular orbitals of nanotubes and the properties of nitrogen doped nanotubes using scanning tunneling microscopy and transmission electron microscopy as well as electron energy loss spectroscopy.

All-Optical Switching and Unidirectional Plasmon Launching with Nonlinear Dielectric Nanoantennas

NASA Astrophysics Data System (ADS)

Krasnok, Alex; Li, Sergey; Lepeshov, Sergey; Savelev, Roman; Baranov, Denis G.; Alú, Andrea

2018-01-01

High-index dielectric nanoparticles have become a powerful platform for nonlinear nanophotonics due to special types of optical nonlinearity, e.g. caused by electron-hole plasma (EHP) photoexcitation. We propose a highly tunable dielectric nanoantenna consisting of a chain of silicon particles excited by a dipole emitter. The nanoantenna exhibits slow group-velocity guided modes, corresponding to the Van Hove singularity in an infinite structure, which enable a large Purcell factor up to several hundred and are very sensitive to the nanoparticle permittivity. This sensitivity enables the nanoantenna tuning via EHP excitation with an ultrafast laser pumping. Dramatic variations in the nanoantenna radiation patterns and Purcell factor caused by ultrafast laser pumping of several boundary nanoparticles with relatively low intensities of about 25 GW /cm2 are shown. Unidirectional surface-plasmon polaritons launching with EHP excitation in the nanoantenna on a Ag substrate is demonstrated.

Electronic dispersion from long-range atomic ordering and periodic potentials in two overlapping graphene sheets

NASA Astrophysics Data System (ADS)

Ohta, Taisuke; Robinson, Jeremy; Feibelman, Peter; Beechem, Thomas; Diaconescu, Bogdan; Bostwick, Aaron; Rotenberg, Eli; Kellogg, Gary

2013-03-01

A worldwide effort is underway to learn how to build devices that take advantage of the remarkable electronic properties of graphene and other two-dimensional crystals. An outstanding question is how stacking two or a few such crystals affects their joint electronic behavior. Our talk concerns ``twisted bilayer graphene (TBG),'' that is, two graphene layers azimuthally misoriented. Applying angle-resolved photoemission spectroscopy and density functional theory, we have found van Hove singularities (vHs) and associated mini-gaps in the TBG electronic spectrum, which represent unambiguous proof that the layers interact. Of particular interest is that the measured and calculated electronic dispersion manifests the periodicity of the moiré superlattice formed by the twist. Thus, there are vHs not just where the Dirac cones of the two layers overlap, but also at the boundaries of the moiré superlattice Brillouin zone. Moirés, ubiquitous in hybrid solids based on two-dimensional crystals, accordingly present themselves as tools for manipulating the electronic behavior. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. DOE's National Nuclear Security Administration under contract DE-AC04-94AL85000.

Resonance Raman Spectroscopy of Extreme Nanowires and Other 1D Systems

PubMed Central

Smith, David C.; Spencer, Joseph H.; Sloan, Jeremy; McDonnell, Liam P.; Trewhitt, Harrison; Kashtiban, Reza J.; Faulques, Eric

2016-01-01

This paper briefly describes how nanowires with diameters corresponding to 1 to 5 atoms can be produced by melting a range of inorganic solids in the presence of carbon nanotubes. These nanowires are extreme in the sense that they are the limit of miniaturization of nanowires and their behavior is not always a simple extrapolation of the behavior of larger nanowires as their diameter decreases. The paper then describes the methods required to obtain Raman spectra from extreme nanowires and the fact that due to the van Hove singularities that 1D systems exhibit in their optical density of states, that determining the correct choice of photon excitation energy is critical. It describes the techniques required to determine the photon energy dependence of the resonances observed in Raman spectroscopy of 1D systems and in particular how to obtain measurements of Raman cross-sections with better than 8% noise and measure the variation in the resonance as a function of sample temperature. The paper describes the importance of ensuring that the Raman scattering is linearly proportional to the intensity of the laser excitation intensity. It also describes how to use the polarization dependence of the Raman scattering to separate Raman scattering of the encapsulated 1D systems from those of other extraneous components in any sample. PMID:27168195

Spatial interferences in the electron transport of heavy-fermion materials

NASA Astrophysics Data System (ADS)

Zhang, Shu-feng; Liu, Yu; Song, Hai-Feng; Yang, Yi-feng

2016-08-01

The scanning tunneling microscopy/spectroscopy and the point contact spectroscopy represent major progress in recent heavy-fermion research. Both have revealed important information on the composite nature of the emergent heavy-electron quasiparticles. However, a detailed and thorough microscopic understanding of the similarities and differences in the underlying physical processes of these techniques is still lacking. Here we study the electron transport in the normal state of the periodic Anderson lattice by using the Keldysh nonequilibrium Green's function technique. In addition to the well-known Fano interference between the conduction and f -electron channels, our results further reveal the effect of spatial interference between different spatial paths at the interface on the differential conductance and their interesting interplay with the band features such as the hybridization gap and the Van Hove singularity. We find that the spatial interference leads to a weighted average in the momentum space for the electron transport and could cause suppression of the electronic band features under certain circumstances. In particular, it reduces the capability of probing the f -electron spectral weight near the edges of the hybridization gap for large interface depending on the Fermi surface of the lead. Our results indicate an intrinsic inefficiency of the point contact spectroscopy in probing the f electrons.

Time-reversal symmetry in nonstationary Markov processes with application to some fluctuation theorems

NASA Astrophysics Data System (ADS)

Van Vliet, Carolyne M.

2012-11-01

Nonequilibrium processes require that the density operator of an interacting system with Hamiltonian H(t)=H0(t)+λV converges and produces entropy. Employing projection operators in the state space, the density operator is developed to all orders of perturbation and then resummed. In contrast to earlier treatments by Van Hove [Physica0031-891410.1016/S0031-8914(54)92646-4 21, 517 (1955)] and others [U. Fano, Rev. Mod. Phys.0034-686110.1103/RevModPhys.29.74 29, 74 (1959); U. Fano, in Lectures on the Many-Body Problem, Vol 2, edited by E. R. Caniello (Academic Press, New York, 1964); R. Zwanzig, in Lectures in Theoretical Physics, Vol. III, edited by W. E. Britten, B. W. Downs, and J. Downs (Wiley Interscience, New York, 1961), pp. 116-141; K. M. Van Vliet, J. Math. Phys.0022-248810.1063/1.523833 19, 1345 (1978); K. M. Van Vliet, Can. J. Phys. 56, 1206 (1978)], closed expressions are obtained. From these we establish the time-reversal symmetry property P(γ,t|γ',t')=P˜(γ',t'|γ,t), where the tilde refers to the time-reversed protocol; also a nonstationary Markovian master equation is derived. Time-reversal symmetry is then applied to thermostatted systems yielding the Crooks-Tasaki fluctuation theorem (FT) and the quantum Jarzynski work-energy theorem, as well as the general entropy FT. The quantum mechanical concepts of work and entropy are discussed in detail. Finally, we present a nonequilibrium extension of Mazo's lemma of linear response theory, obtaining some applications via this alternate route.

LiquidLib: A comprehensive toolbox for analyzing classical and ab initio molecular dynamics simulations of liquids and liquid-like matter with applications to neutron scattering experiments

NASA Astrophysics Data System (ADS)

Walter, Nathan P.; Jaiswal, Abhishek; Cai, Zhikun; Zhang, Yang

2018-07-01

Neutron scattering is a powerful experimental technique for characterizing the structure and dynamics of materials on the atomic or molecular scale. However, the interpretation of experimental data from neutron scattering is oftentimes not trivial, partly because scattering methods probe ensemble-averaged information in the reciprocal space. Therefore, computer simulations, such as classical and ab initio molecular dynamics, are frequently used to unravel the time-dependent atomistic configurations that can reproduce the scattering patterns and thus assist in the understanding of the microscopic origin of certain properties of materials. LiquidLib is a post-processing package for analyzing the trajectory of atomistic simulations of liquids and liquid-like matter with application to neutron scattering experiments. From an atomistic simulation, LiquidLib provides the computation of various statistical quantities including the pair distribution function, the weighted and unweighted structure factors, the mean squared displacement, the non-Gaussian parameter, the four-point correlation function, the velocity auto correlation function, the self and collective van Hove correlation functions, the self and collective intermediate scattering functions, and the bond orientational order parameter. LiquidLib analyzes atomistic trajectories generated from packages such as LAMMPS, GROMACS, and VASP. It also offers an extendable platform to conveniently integrate new quantities into the library and integrate simulation trajectories of other file formats for analysis. Weighting the quantities by element-specific neutron-scattering lengths provides results directly comparable to neutron scattering measurements. Lastly, LiquidLib is independent of dimensionality, which allows analysis of trajectories in two, three, and higher dimensions. The code is beginning to find worldwide use.

Health in the urban environment: a qualitative review of the Brighton and Hove WHO Healthy City Program.

PubMed

Hall, Caroline; Davies, John Kenneth; Sherriff, Nigel

2010-01-01

Phase IV of the WHO European Region's Healthy Cities Program ended in December 2008. This article presents the findings from a recently completed review of Brighton and Hove's Healthy City Program which aimed to scope whether added value had accrued from the city's role as a WHO Healthy City during phase IV. In contrast to most other evaluations of healthy cities, this review adopted a qualitative approach representing an appraisal of the Brighton and Hove Healthy City Program from the internal viewpoint of its local stakeholders. In addition to documentary analysis and a facilitated workshop, a series of in-depth interviews (N = 27) were conducted with stakeholders from the Brighton and Hove Healthy City Partnership representing each of the sectors reflected in the Local Strategic Partnership (public, statutory, elected, community and voluntary, neighborhood and communities, business). The key findings of the review are presented in a way which reflects the three key areas of the review including (1) the healthy cities approach, (2) participation in phase IV of the WHO Healthy Cities Program, and (3) the Brighton and Hove Healthy City Partnership. These findings are discussed, and recommendations for action at local, national, and European levels are proposed. In particular, we argue that there is an urgent need to develop a suitable monitoring and evaluation system for the WHO Healthy Cities Program with appropriate indicators that are meaningful and relevant to local stakeholders. Moreover, it would be important for any such system to capitalize on the benefits that qualitative methodologies can offer alongside more traditional quantitative indicators.

From a Whisper to a Scream: The Campaign for Education in Brighton & Hove

ERIC Educational Resources Information Center

Edmond, Nadia; Pettitt, Aidan

2016-01-01

This article gives a brief history of the creation and first two years of the Campaign for Education in Brighton and Hove. It makes a case for grass-roots responses to the various neo-liberal policy initiatives undermining all phases of public education. This article was written prior to publication of the White Paper, Educational Excellence…

Large-scale atomistic and quantum-mechanical simulations of a Nafion membrane: Morphology, proton solvation and charge transport.

PubMed

Komarov, Pavel V; Khalatur, Pavel G; Khokhlov, Alexei R

2013-01-01

Atomistic and first-principles molecular dynamics simulations are employed to investigate the structure formation in a hydrated Nafion membrane and the solvation and transport of protons in the water channel of the membrane. For the water/Nafion systems containing more than 4 million atoms, it is found that the observed microphase-segregated morphology can be classified as bicontinuous: both majority (hydrophobic) and minority (hydrophilic) subphases are 3D continuous and organized in an irregular ordered pattern, which is largely similar to that known for a bicontinuous double-diamond structure. The characteristic size of the connected hydrophilic channels is about 25-50 Å, depending on the water content. A thermodynamic decomposition of the potential of mean force and the calculated spectral densities of the hindered translational motions of cations reveal that ion association observed with decreasing temperature is largely an entropic effect related to the loss of low-frequency modes. Based on the results from the atomistic simulation of the morphology of Nafion, we developed a realistic model of ion-conducting hydrophilic channel within the Nafion membrane and studied it with quantum molecular dynamics. The extensive 120 ps-long density functional theory (DFT)-based simulations of charge migration in the 1200-atom model of the nanochannel consisting of Nafion chains and water molecules allowed us to observe the bimodality of the van Hove autocorrelation function, which provides the direct evidence of the Grotthuss bond-exchange (hopping) mechanism as a significant contributor to the proton conductivity.

Charge transport through one-dimensional Moiré crystals

PubMed Central

Bonnet, Roméo; Lherbier, Aurélien; Barraud, Clément; Rocca, Maria Luisa Della; Lafarge, Philippe; Charlier, Jean-Christophe

2016-01-01

Moiré superlattices were generated in two-dimensional (2D) van der Waals heterostructures and have revealed intriguing electronic structures. The appearance of mini-Dirac cones within the conduction and valence bands of graphene is one of the most striking among the new quantum features. A Moiré superstructure emerges when at least two periodic sub-structures superimpose. 2D Moiré patterns have been particularly investigated in stacked hexagonal 2D atomic lattices like twisted graphene layers and graphene deposited on hexagonal boron-nitride. In this letter, we report both experimentally and theoretically evidence of superlattices physics in transport properties of one-dimensional (1D) Moiré crystals. Rolling-up few layers of graphene to form a multiwall carbon nanotube adds boundaries conditions that can be translated into interference fringes-like Moiré patterns along the circumference of the cylinder. Such a 1D Moiré crystal exhibits a complex 1D multiple bands structure with clear and robust interband quantum transitions due to the presence of mini-Dirac points and pseudo-gaps. Our devices consist in a very large diameter (>80 nm) multiwall carbon nanotubes of high quality, electrically connected by metallic electrodes acting as charge reservoirs. Conductance measurements reveal the presence of van Hove singularities assigned to 1D Moiré superlattice effect and illustrated by electronic structure calculations. PMID:26786067

Spiral magnetism in the single-band Hubbard model: the Hartree-Fock and slave-boson approaches.

PubMed

Igoshev, P A; Timirgazin, M A; Gilmutdinov, V F; Arzhnikov, A K; Irkhin, V Yu

2015-11-11

The ground-state magnetic phase diagram is investigated within the single-band Hubbard model for square and different cubic lattices. The results of employing the generalized non-correlated mean-field (Hartree-Fock) approximation and generalized slave-boson approach by Kotliar and Ruckenstein with correlation effects included are compared. We take into account commensurate ferromagnetic, antiferromagnetic, and incommensurate (spiral) magnetic phases, as well as phase separation into magnetic phases of different types, which was often lacking in previous investigations. It is found that the spiral states and especially ferromagnetism are generally strongly suppressed up to non-realistically large Hubbard U by the correlation effects if nesting is absent and van Hove singularities are well away from the paramagnetic phase Fermi level. The magnetic phase separation plays an important role in the formation of magnetic states, the corresponding phase regions being especially wide in the vicinity of half-filling. The details of non-collinear and collinear magnetic ordering for different cubic lattices are discussed.

Local magnetic moments in iron and nickel at ambient and Earth's core conditions.

PubMed

Hausoel, A; Karolak, M; Şaşιoğlu, E; Lichtenstein, A; Held, K; Katanin, A; Toschi, A; Sangiovanni, G

2017-07-12

Some Bravais lattices have a particular geometry that can slow down the motion of Bloch electrons by pre-localization due to the band-structure properties. Another known source of electronic localization in solids is the Coulomb repulsion in partially filled d or f orbitals, which leads to the formation of local magnetic moments. The combination of these two effects is usually considered of little relevance to strongly correlated materials. Here we show that it represents, instead, the underlying physical mechanism in two of the most important ferromagnets: nickel and iron. In nickel, the van Hove singularity has an unexpected impact on the magnetism. As a result, the electron-electron scattering rate is linear in temperature, in violation of the conventional Landau theory of metals. This is true even at Earth's core pressures, at which iron is instead a good Fermi liquid. The importance of nickel in models of geomagnetism may have therefore to be reconsidered.

Nonlinear Pauli susceptibilities in Sr 3 Ru 2 O 7 and universal features of itinerant metamagnetism

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

Shivaram, B. S.; Luo, Jing; Chern, Gia-Wei

We report, for the first time, measurements of the third order, x 3 and fifth order, x 5, susceptibilities in an itinerant oxide metamagnet, Sr 3Ru 2O 7 for magnetic fields both parallel and perpendicular to the c-axis. These susceptibilities exhibit maxima in their temperature dependence such that T 1 ≈ 2T 3 ≈ 4T 5 where the T i are the position in temperature where a peak in the i-th order susceptibility occurs. These features taken together with the scaling of the critical field with the temperature T 1 observed in a diverse variety of itinerant metamagnets find amore » natural explanation in a single band model with one Van Hove singularity (VHS) and onsite repulsion U. The separation of the VHS from the Fermi energy V, sets a single energy scale, which is the primary driver for the observed features of itinerant metamagnetism at low temperatures.« less

Raman enhancement on ultra-clean graphene quantum dots produced by quasi-equilibrium plasma-enhanced chemical vapor deposition.

PubMed

Liu, Donghua; Chen, Xiaosong; Hu, Yibin; Sun, Tai; Song, Zhibo; Zheng, Yujie; Cao, Yongbin; Cai, Zhi; Cao, Min; Peng, Lan; Huang, Yuli; Du, Lei; Yang, Wuli; Chen, Gang; Wei, Dapeng; Wee, Andrew Thye Shen; Wei, Dacheng

2018-01-15

Graphene is regarded as a potential surface-enhanced Raman spectroscopy (SERS) substrate. However, the application of graphene quantum dots (GQDs) has had limited success due to material quality. Here, we develop a quasi-equilibrium plasma-enhanced chemical vapor deposition method to produce high-quality ultra-clean GQDs with sizes down to 2 nm directly on SiO 2 /Si, which are used as SERS substrates. The enhancement factor, which depends on the GQD size, is higher than conventional graphene sheets with sensitivity down to 1 × 10 -9  mol L -1 rhodamine. This is attributed to the high-quality GQDs with atomically clean surfaces and large number of edges, as well as the enhanced charge transfer between molecules and GQDs with appropriate diameters due to the existence of Van Hove singularities in the electronic density of states. This work demonstrates a sensitive SERS substrate, and is valuable for applications of GQDs in graphene-based photonics and optoelectronics.

Local magnetic moments in iron and nickel at ambient and Earth’s core conditions

PubMed Central

Hausoel, A.; Karolak, M.; Şaşιoğlu, E.; Lichtenstein, A.; Held, K.; Katanin, A.; Toschi, A.; Sangiovanni, G.

2017-01-01

Some Bravais lattices have a particular geometry that can slow down the motion of Bloch electrons by pre-localization due to the band-structure properties. Another known source of electronic localization in solids is the Coulomb repulsion in partially filled d or f orbitals, which leads to the formation of local magnetic moments. The combination of these two effects is usually considered of little relevance to strongly correlated materials. Here we show that it represents, instead, the underlying physical mechanism in two of the most important ferromagnets: nickel and iron. In nickel, the van Hove singularity has an unexpected impact on the magnetism. As a result, the electron–electron scattering rate is linear in temperature, in violation of the conventional Landau theory of metals. This is true even at Earth’s core pressures, at which iron is instead a good Fermi liquid. The importance of nickel in models of geomagnetism may have therefore to be reconsidered. PMID:28799538

Strain effects on the optical conductivity of gapped graphene in the presence of Holstein phonons beyond the Dirac cone approximation

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

Yarmohammadi, Mohsen, E-mail: m.yarmohammadi69@gmail.com

2016-08-15

In this paper we study the optical conductivity and density of states (DOS) of doped gapped graphene beyond the Dirac cone approximation in the presence of electron-phonon (e-ph) interaction under strain, i.e., within the framework of a full π-band Holstein model, by using the Kubo linear response formalism that is established upon the retarded self-energy. A new peak in the optical conductivity for a large enough e-ph interaction strength is found which is associated to transitions between the midgap states and the Van Hove singularities of the main π-band. Optical conductivity decreases with strain and at large strains, the systemmore » has a zero optical conductivity at low energies due to optically inter-band excitations through the limit of zero doping. As a result, the Drude weight changes with e-ph interaction, temperature and strain. Consequently, DOS and optical conductivity remains stable with temperature at low e-ph coupling strengths.« less

Radiative heat transfer exceeding the blackbody limit between macroscale planar surfaces separated by a nanosize vacuum gap

NASA Astrophysics Data System (ADS)

Bernardi, Michael P.; Milovich, Daniel; Francoeur, Mathieu

2016-09-01

Using Rytov's fluctuational electrodynamics framework, Polder and Van Hove predicted that radiative heat transfer between planar surfaces separated by a vacuum gap smaller than the thermal wavelength exceeds the blackbody limit due to tunnelling of evanescent modes. This finding has led to the conceptualization of systems capitalizing on evanescent modes such as thermophotovoltaic converters and thermal rectifiers. Their development is, however, limited by the lack of devices enabling radiative transfer between macroscale planar surfaces separated by a nanosize vacuum gap. Here we measure radiative heat transfer for large temperature differences (~120 K) using a custom-fabricated device in which the gap separating two 5 × 5 mm2 intrinsic silicon planar surfaces is modulated from 3,500 to 150 nm. A substantial enhancement over the blackbody limit by a factor of 8.4 is reported for a 150-nm-thick gap. Our device paves the way for the establishment of novel evanescent wave-based systems.

Nonlinear Pauli susceptibilities in Sr 3 Ru 2 O 7 and universal features of itinerant metamagnetism

DOE PAGES

Shivaram, B. S.; Luo, Jing; Chern, Gia-Wei; ...

2018-03-12

We report, for the first time, measurements of the third order, x 3 and fifth order, x 5, susceptibilities in an itinerant oxide metamagnet, Sr 3Ru 2O 7 for magnetic fields both parallel and perpendicular to the c-axis. These susceptibilities exhibit maxima in their temperature dependence such that T 1 ≈ 2T 3 ≈ 4T 5 where the T i are the position in temperature where a peak in the i-th order susceptibility occurs. These features taken together with the scaling of the critical field with the temperature T 1 observed in a diverse variety of itinerant metamagnets find amore » natural explanation in a single band model with one Van Hove singularity (VHS) and onsite repulsion U. The separation of the VHS from the Fermi energy V, sets a single energy scale, which is the primary driver for the observed features of itinerant metamagnetism at low temperatures.« less

Effect of pressure on the superconducting {ital T}{sub {ital c}} of lanthanum

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

Tissen, V.G.; Ponyatovskii, E.G.; Nefedova, M.V.

1996-04-01

The effect of pressure on the superconducting transition temperature {ital T}{sub {ital c}} of La was studied up to 50 GPa. {ital T}{sub {ital c}}({ital P}) shows a rather complicated variation with a discontinuous increase in {ital T}{sub {ital c}} at about 2.2 GPa due to the first-order phase transition from dhcp to fcc structure. At about 5.4 GPa a sharp peak is observed due to the soft-mode phase transition from fcc to the distorted fcc structure and two broad maxima are found within the stability region of the distorted fcc structure around 12 and 39 GPa. Some differences betweenmore » these and previous low-pressure data for metastable fcc La are noticed. The results are discussed in connection with pressure-induced structural phase transitions found in earlier x-ray-diffraction experiments and band-structure calculations giving evidences for van Hove singularities in the density of states. {copyright} {ital 1996 The American Physical Society.}« less

Effect of pressure on the tetragonal distortion in TiH2: a first-principles study

NASA Astrophysics Data System (ADS)

de Coss, R.; Quijano, R.; Singh, D. J.

2009-03-01

The transition metal dihydride TiH2 present the fluorite structure (CaF2) at high temperature but undergoes a tetragonal distortion with c/a<1 at low temperature. Early electronic band structure calculations have shown that TiH2 in the cubic phase display a nearly flat double degenerated band at the Fermi level. Thus the low temperature tetragonal distortion has been associated to a Jahn-Teller effect. Nevertheless, recently we have show that the instability of fcc-TiH2 is likely to be related with a van Hove singularity. In the present work, we have performed ab-initio calculations of the electronic structure and the tetragonal distortion for TiH2 under pressure (0-30 GPa). We found that the fcc-fct energy barrier and the tetragonal distortion increases with pressure. The evolution of the tetragonal distortion is analyzed in terms of the electronic band structure. This research was supported by Consejo Nacional de Ciencia y Tecnolog'ia (Conacyt) under Grant No. 49985.

Unusual phonon density of states and response to superconducting transition in In-doped topological crystalline insulator Pb 0.5Sn 0.5Te

DOE PAGES

Ran, Keijing; Tranquada, John M.; Zhong, Ruidan; ...

2018-06-30

Here, we present inelastic neutron scattering results of phonons in (Pb 0.5Sn 0.5) 1–xIn xTe powders, with x = 0, and 0.3.The x = 0 sample is a topological crystalline insulator, and the x = 0 . 3 sample is a superconductor with a bulk superconducting transition temperature T c of 4.7 K. In both samples, we observe unexpected van Hove singularities in the phonon density of states at energies of 1– 2.5 meV, suggestive of local modes. On cooling the superconducting sample through T c, there is an enhancement of these features for energies below twice the superconducting-gap energy.more » We further note that the superconductivity in (Pb 0.5Sn 0.5) 1–xIn xTe occurs in samples with normal-state resistivities of order 10 mΩ cm, indicative of bad-metal behavior. Calculations based on density functional theory suggest that the superconductivity is easily explainable in terms of electron-phonon coupling; however, they completely miss the low-frequency modes and do not explain the large resistivity. While the bulk superconducting state of (Pb 0.5Sn 0.5) 0.7In 0.3Te appears to be driven by phonons, a proper understanding will require ideas beyond simple BCS theor« less

Unusual phonon density of states and response to superconducting transition in In-doped topological crystalline insulator Pb 0.5Sn 0.5Te

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

Ran, Keijing; Tranquada, John M.; Zhong, Ruidan

Here, we present inelastic neutron scattering results of phonons in (Pb 0.5Sn 0.5) 1–xIn xTe powders, with x = 0, and 0.3.The x = 0 sample is a topological crystalline insulator, and the x = 0 . 3 sample is a superconductor with a bulk superconducting transition temperature T c of 4.7 K. In both samples, we observe unexpected van Hove singularities in the phonon density of states at energies of 1– 2.5 meV, suggestive of local modes. On cooling the superconducting sample through T c, there is an enhancement of these features for energies below twice the superconducting-gap energy.more » We further note that the superconductivity in (Pb 0.5Sn 0.5) 1–xIn xTe occurs in samples with normal-state resistivities of order 10 mΩ cm, indicative of bad-metal behavior. Calculations based on density functional theory suggest that the superconductivity is easily explainable in terms of electron-phonon coupling; however, they completely miss the low-frequency modes and do not explain the large resistivity. While the bulk superconducting state of (Pb 0.5Sn 0.5) 0.7In 0.3Te appears to be driven by phonons, a proper understanding will require ideas beyond simple BCS theor« less

Large-scale atomistic and quantum-mechanical simulations of a Nafion membrane: Morphology, proton solvation and charge transport

PubMed Central

Komarov, Pavel V; Khokhlov, Alexei R

2013-01-01

Summary Atomistic and first-principles molecular dynamics simulations are employed to investigate the structure formation in a hydrated Nafion membrane and the solvation and transport of protons in the water channel of the membrane. For the water/Nafion systems containing more than 4 million atoms, it is found that the observed microphase-segregated morphology can be classified as bicontinuous: both majority (hydrophobic) and minority (hydrophilic) subphases are 3D continuous and organized in an irregular ordered pattern, which is largely similar to that known for a bicontinuous double-diamond structure. The characteristic size of the connected hydrophilic channels is about 25–50 Å, depending on the water content. A thermodynamic decomposition of the potential of mean force and the calculated spectral densities of the hindered translational motions of cations reveal that ion association observed with decreasing temperature is largely an entropic effect related to the loss of low-frequency modes. Based on the results from the atomistic simulation of the morphology of Nafion, we developed a realistic model of ion-conducting hydrophilic channel within the Nafion membrane and studied it with quantum molecular dynamics. The extensive 120 ps-long density functional theory (DFT)-based simulations of charge migration in the 1200-atom model of the nanochannel consisting of Nafion chains and water molecules allowed us to observe the bimodality of the van Hove autocorrelation function, which provides the direct evidence of the Grotthuss bond-exchange (hopping) mechanism as a significant contributor to the proton conductivity. PMID:24205452

Superconductivity in the two-dimensional Hubbard model

NASA Astrophysics Data System (ADS)

Beenen, J.; Edwards, D. M.

1995-11-01

Quasiparticle bands of the two-dimensional Hubbard model are calculated using the Roth two-pole approximation to the one-particle Green's function. Excellent agreement is obtained with recent Monte Carlo calculations, including an anomalous volume of the Fermi surface near half-filling, which can possibly be explained in terms of a breakdown of Fermi liquid theory. The calculated bands are very flat around the (π,0) points of the Brillouin zone in agreement with photoemission measurements of cuprate superconductors. With doping there is a shift in spectral weight from the upper band to the lower band. The Roth method is extended to deal with superconductivity within a four-pole approximation allowing electron-hole mixing. It is shown that triplet p-wave pairing never occurs. A self-consistent solution with singlet dx2-y2-wave pairing is found and optimal doping occurs when the van Hove singularity, corresponding to the flat band part, lies at the Fermi level. Nearest-neighbor antiferromagnetic correlations play an important role in flattening the bands near the Fermi level and in favoring superconductivity. However, the mechanism for superconductivity is a local one, in contrast to spin-fluctuation exchange models. For reasonable values of the hopping parameter the transition temperature Tc is in the range 10-100 K. The optimum doping δc lies between 0.14 and 0.25, depending on the ratio U/t. The gap equation has a BCS-like form and 2Δmax/kTc~=4.

Scanning tunneling microscopy and spectroscopy of twisted trilayer graphene

NASA Astrophysics Data System (ADS)

Zuo, Wei-Jie; Qiao, Jia-Bin; Ma, Dong-Lin; Yin, Long-Jing; Sun, Gan; Zhang, Jun-Yang; Guan, Li-Yang; He, Lin

2018-01-01

Twist, as a simple and unique degree of freedom, could lead to enormous novel quantum phenomena in bilayer graphene. A small rotation angle introduces low-energy van Hove singularities (VHSs) approaching the Fermi level, which result in unusual correlated states in the bilayer graphene. It is reasonable to expect that the twist could also affect the electronic properties of few-layer graphene dramatically. However, such an issue has remained experimentally elusive. Here, by using scanning tunneling microscopy/spectroscopy (STM/STS), we systematically studied a twisted trilayer graphene (TTG) with two different small twist angles between adjacent layers. Two sets of VHSs, originating from the two twist angles, were observed in the TTG, indicating that the TTG could be simply regarded as a combination of two different twisted bilayers of graphene. By using high-resolution STS, we observed a split of the VHSs and directly imaged the spatial symmetry breaking of electronic states around the VHSs. These results suggest that electron-electron interactions play an important role in affecting the electronic properties of graphene systems with low-energy VHSs.

Probing excitonic states in suspended two-dimensional semiconductors by photocurrent spectroscopy

NASA Astrophysics Data System (ADS)

Klots, A. R.; Newaz, A. K. M.; Wang, Bin; Prasai, D.; Krzyzanowska, H.; Lin, Junhao; Caudel, D.; Ghimire, N. J.; Yan, J.; Ivanov, B. L.; Velizhanin, K. A.; Burger, A.; Mandrus, D. G.; Tolk, N. H.; Pantelides, S. T.; Bolotin, K. I.

2014-10-01

The optical response of semiconducting monolayer transition-metal dichalcogenides (TMDCs) is dominated by strongly bound excitons that are stable even at room temperature. However, substrate-related effects such as screening and disorder in currently available specimens mask many anticipated physical phenomena and limit device applications of TMDCs. Here, we demonstrate that that these undesirable effects are strongly suppressed in suspended devices. Extremely robust (photogain > 1,000) and fast (response time < 1 ms) photoresponse allow us to study, for the first time, the formation, binding energies, and dissociation mechanisms of excitons in TMDCs through photocurrent spectroscopy. By analyzing the spectral positions of peaks in the photocurrent and by comparing them with first-principles calculations, we obtain binding energies, band gaps and spin-orbit splitting in monolayer TMDCs. For monolayer MoS2, in particular, we obtain an extremely large binding energy for band-edge excitons, Ebind >= 570 meV. Along with band-edge excitons, we observe excitons associated with a van Hove singularity of rather unique nature. The analysis of the source-drain voltage dependence of photocurrent spectra reveals exciton dissociation and photoconversion mechanisms in TMDCs.

Double-regge exchange limit for the γp→ K⁺K⁻p reaction

DOE PAGES

Shi, M.; Danilkin, I. V.; Fernández-Ramírez, C.; ...

2015-02-01

We apply the generalized Veneziano model (B₅ model) in the double-Regge exchange limit to the γp→K⁺K⁻p reaction. Four different cases defined by the possible combinations of the signature factors of leading Regge exchanges ((K *,a₂/f₂), (K *,ρ/ω), (K *₂,a₂/f₂), and (K *₂,ρ/ω)) have been simulated through the Monte Carlo method. Suitable event candidates for the double-Regge exchange high-energy limit were selected employing Van Hove plots as a better alternative to kinematical cuts in the K⁺K⁻p Dalitz plot. In this way we predict and analyze the double-Regge contribution to the K⁺K⁻p Dalitz plot, which constitutes one of the major backgrounds inmore » the search for strangeonia, hybrids and exotics using γp→K⁺K⁻p reaction. We expect that data currently under analysis, and that to come in the future, will allow verification of the double-Regge behavior and a better assessment of this component of the amplitude.« less

Visualising higher order Brillouin zones with applications

NASA Astrophysics Data System (ADS)

Andrew, R. C.; Salagaram, T.; Chetty, N.

2017-05-01

A key concept in material science is the relationship between the Bravais lattice, the reciprocal lattice and the resulting Brillouin zones (BZ). These zones are often complicated shapes that are hard to construct and visualise without the use of sophisticated software, even by professional scientists. We have used a simple sorting algorithm to construct BZ of any order for a chosen Bravais lattice that is easy to implement in any scientific programming language. The resulting zones can then be visualised using freely available plotting software. This method has pedagogical value for upper-level undergraduate students since, along with other computational methods, it can be used to illustrate how constant-energy surfaces combine with these zones to create van Hove singularities in the density of states. In this paper we apply our algorithm along with the empirical pseudopotential method and the 2D equivalent of the tetrahedron method to show how they can be used in a simple software project to investigate this interaction for a 2D crystal. This project not only enhances students’ fundamental understanding of the principles involved but also improves transferable coding skills.

The "quantized intrinsically localized modes" of a three-dimensional lattice

NASA Astrophysics Data System (ADS)

Kanbur, Derya

In this thesis, we have investigated the lowest-energy members of the quantized intrinsically localized modes of vibration (ILMs) of the monatomic beta Fermi-Pasta-Ulam Hamiltonian in three-dimensions. We analytically find the excitation of different center of mass momenta. Using the Ladder Approximation, we find that the ILMs occur preferentially for centre of mass momenta at which the van-Hove singularities in the two-phonon density of states coalesce. When the ILMs first form they split off from the top of the two-phonon continuum. The ILMs can be categorized as having a spin of either S=2 or S=0 and have other internal quantum numbers. Moreover, the S=0 ILMs form for lower values of the interaction than the S=2 ILMs. We also focus on the temperature dependence of the ILMs. At zero temperature, the ILMs can form in three-dimensions, but only if the interaction exceeds a minimum value. As the temperature is raised, the magnitude of the minimal interaction required to stabilize the ILM is reduced. This is in a qualitative agreement with the experiments of Manley it et al., which only found the ILMs of NaI at elevated temperatures. We have also examined the ILM many-body wave functions and find that the relative coordinate part of the wave functions has symmetries associated with internal quantum numbers. According to our numerical results, the localization length increases with decreasing values of the strength of interaction. The results are presented in D.Kanbur and P.S.Riseborough, Phil. Mag. Letts, 94, 424-432 (2014) and D.Kanbur and P.S.Riseborough, Phys.Rev.B, 90, 134301 (2014). This work was supported by the US Department of Energy, Office of Basic Energy Science, Materials Science and Engineering through the award DEFG02-84ER45872.

The mixed alkali effect in ionically conducting glasses revisited: a study by molecular dynamics simulation.

PubMed

Habasaki, Junko; Ngai, Kia L

2007-09-07

When more than two kinds of mobile ions are mixed in ionic conducting glasses and crystals, there is a non-linear decrease of the transport coefficients of either type of ion. This phenomenon is known as the mixed mobile ion effect or Mixed Alkali Effect (MAE), and remains an unsolved problem. We use molecular dynamics simulation to study the complex ion dynamics in ionically conducting glasses including the MAE. In the mixed alkali lithium-potassium silicate glasses and related systems, a distinct part of the van Hove functions reveals that jumps from one kind of site to another are suppressed. Although, consensus for the existence of preferential jump paths for each kind of mobile ions seems to have been reached amongst researchers, the role of network formers and the number of unoccupied ion sites remain controversial in explaining the MAE. In principle, these factors when incorporated into a theory can generate the MAE, but in reality they are not essential for a viable explanation of the ion dynamics and the MAE. Instead, dynamical heterogeneity and "cooperativity blockage" originating from ion-ion interaction and correlation are fundamental for the observed ion dynamics and the MAE. Suppression of long range motion with increased back-correlated motions is shown to be a cause of the large decrease of the diffusivity especially in dilute foreign alkali regions. Support for our conclusion also comes from the fact that these features of ion dynamics are common to other ionic conductors, which have no glassy networks, and yet they all exhibit the MAE.

Anomalous, non-Gaussian tracer diffusion in crowded two-dimensional environments

NASA Astrophysics Data System (ADS)

Ghosh, Surya K.; Cherstvy, Andrey G.; Grebenkov, Denis S.; Metzler, Ralf

2016-01-01

A topic of intense current investigation pursues the question of how the highly crowded environment of biological cells affects the dynamic properties of passively diffusing particles. Motivated by recent experiments we report results of extensive simulations of the motion of a finite sized tracer particle in a heterogeneously crowded environment made up of quenched distributions of monodisperse crowders of varying sizes in finite circular two-dimensional domains. For given spatial distributions of monodisperse crowders we demonstrate how anomalous diffusion with strongly non-Gaussian features arises in this model system. We investigate both biologically relevant situations of particles released either at the surface of an inner domain or at the outer boundary, exhibiting distinctly different features of the observed anomalous diffusion for heterogeneous distributions of crowders. Specifically we reveal an asymmetric spreading of tracers even at moderate crowding. In addition to the mean squared displacement (MSD) and local diffusion exponent we investigate the magnitude and the amplitude scatter of the time averaged MSD of individual tracer trajectories, the non-Gaussianity parameter, and the van Hove correlation function. We also quantify how the average tracer diffusivity varies with the position in the domain with a heterogeneous radial distribution of crowders and examine the behaviour of the survival probability and the dynamics of the tracer survival probability. Inter alia, the systems we investigate are related to the passive transport of lipid molecules and proteins in two-dimensional crowded membranes or the motion in colloidal solutions or emulsions in effectively two-dimensional geometries, as well as inside supercrowded, surface adhered cells.

Dynamic phase coexistence in glass-forming liquids.

PubMed

Pastore, Raffaele; Coniglio, Antonio; Ciamarra, Massimo Pica

2015-07-09

One of the most controversial hypotheses for explaining the heterogeneous dynamics of glasses postulates the temporary coexistence of two phases characterized by a high and by a low diffusivity. In this scenario, two phases with different diffusivities coexist for a time of the order of the relaxation time and mix afterwards. Unfortunately, it is difficult to measure the single-particle diffusivities to test this hypothesis. Indeed, although the non-Gaussian shape of the van-Hove distribution suggests the transient existence of a diffusivity distribution, it is not possible to infer from this quantity whether two or more dynamical phases coexist. Here we provide the first direct observation of the dynamical coexistence of two phases with different diffusivities, by showing that in the deeply supercooled regime the distribution of the single-particle diffusivities acquires a transient bimodal shape. We relate this distribution to the heterogeneity of the dynamics and to the breakdown of the Stokes-Einstein relation, and we show that the coexistence of two dynamical phases occurs up to a timescale growing faster than the relaxation time on cooling, for some of the considered models. Our work offers a basis for rationalizing the dynamics of supercooled liquids and for relating their structural and dynamical properties.

Drude weight and optical conductivity of a two-dimensional heavy-hole gas with k-cubic spin-orbit interactions

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

Mawrie, Alestin; Ghosh, Tarun Kanti

We present a detailed theoretical study on zero-frequency Drude weight and optical conductivity of a two-dimensional heavy-hole gas (2DHG) with k-cubic Rashba and Dresselhaus spin-orbit interactions. The presence of k-cubic spin-orbit couplings strongly modifies the Drude weight in comparison to the electron gas with k-linear spin-orbit couplings. For large hole density and strong k-cubic spin-orbit couplings, the density dependence of Drude weight deviates from the linear behavior. We establish a relation between optical conductivity and the Berry connection. Unlike two-dimensional electron gas with k-linear spin-orbit couplings, we explicitly show that the optical conductivity does not vanish even for equal strengthmore » of the two spin-orbit couplings. We attribute this fact to the non-zero Berry phase for equal strength of k-cubic spin-orbit couplings. The least photon energy needed to set in the optical transition in hole gas is one order of magnitude smaller than that of electron gas. Types of two van Hove singularities appear in the optical spectrum are also discussed.« less

Optoelectronics of supported and suspended 2D semiconductors

NASA Astrophysics Data System (ADS)

Bolotin, Kirill

2014-03-01

Two-dimensional semiconductors, materials such monolayer molybdenum disulfide (MoS2) are characterized by strong spin-orbit and electron-electron interactions. However, both electronic and optoelectronic properties of these materials are dominated by disorder-related scattering. In this talk, we investigate approaches to reduce scattering and explore physical phenomena arising in intrinsic 2D semiconductors. First, we discuss fabrication of pristine suspended monolayer MoS2 and use photocurrent spectroscopy measurements to study excitons in this material. We observe band-edge and van Hove singularity excitons and estimate their binding energies. Furthermore, we study dissociation of these excitons and uncover the mechanism of their contribution to photoresponse of MoS2. Second, we study strain-induced modification of bandstructures of 2D semiconductors. With increasing strain, we find large and controllable band gap reduction of both single- and bi-layer MoS2. We also detect experimental signatures consistent with strain-induced transition from direct to indirect band gap in monolayer MoS2. Finally, we fabricate heterostructures of dissimilar 2D semiconductors and study their photoresponse. For closely spaced 2D semiconductors we detect charge transfer, while for separation larger than 10nm we observe Forster-like energy transfer between excitations in different layers.

Magnetic Fluctuations in the Hubbard Model on Kagome-based Frustrated Lattices

NASA Astrophysics Data System (ADS)

Udagawa, Masafumi; Motome, Yukitoshi

2008-03-01

We report our results on the interplay between electron correlation and magnetic fluctuations in the geometrically-frustrated Kagome and hyper-Kagome Hubbard models at half filling. These models have two different geometrical units important in the low-energy physics: the frustrated triangle and the non-frustrated loop with even-number sites. In order to treat both of them on equal footing, we apply cluster dynamical mean-field theory to large-size clusters up to 12 sites. By calculating the spin susceptibility χ(q, φ), we have found in the Kagome system that an anomalous one-dimensional magnetic correlation previously found near the Mott transition [1] is observed even in the non-interacting case at high temperature, and its temperature range gradually suppressed by increasing electron correlation. This behavior is ascribed to the nesting property at the van-Hove singularity preserved under electron correlation. We will also present the results for hyper-Kagome system in relation to the recent experiments on Na4Ir3O8 [2]. [1] T. Ohashi et al., Phys. Rev. Lett. 97, 066401 (2006)[2] Y. Okamoto et al., Phys. Rev. Lett. 99, 137207 (2007)

Effective band structure of random III-V alloys

NASA Astrophysics Data System (ADS)

Popescu, Voicu; Zunger, Alex

2010-03-01

Random substitutional alloys have no long range order (LRO) or translational symmetry so rigorously speaking they have no E(k) band structure or manifestations thereof. Yet, many experiments on alloys are interpreted using the language of band theory, e.g. inferring Van Hove singularities, band dispersion and effective masses. Many standard alloy theories (VCA- or CPA-based) have the LRO imposed on the alloy Hamiltonian, assuming only on-site disorder, so they can not be used to judge the extent of LRO that really exists. We adopt the opposite way, by using large (thousand atom) randomly generated supercells in which chemically identical alloy atoms are allowed to have different local environments (a polymorphous representation). This then drives site-dependent atomic relaxation as well as potential fluctuations. The eigenstates from such supercells are then mapped onto the Brillouin zone (BZ) of the primitive cell, producing effective band dispersion. Results for (In,Ga)X show band-like behaviour only near the centre and faces of the BZ but rapidly lose such characteristics away from γ or for higher bands. We further analyse the effects of stoichiometry variation, internal relaxation, and short-range order on the alloy band structure.

Joint SSRTNet/ALS-MES Workshop report

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

Shuh, David; Van Hove, Michel

2001-11-30

This joint workshop brought together experimentalists and theorists interested in synchrotron radiation and highlighted subjects relevant to molecular environmental science (MES). The strong mutual interest between the participants resulted in joint sessions on the first day, followed by more specialized parallel sessions on the second day. Held in conjunction with the Advanced Light Source (ALS) Users' Association Annual Meeting at the Lawrence Berkeley National Laboratory (Berkeley Lab), the Synchrotron Radiation Research Theory Network (SRRTNet) workshop was co-organized by Michel Van Hove (Berkeley Lab and University of California, Davis) and Andrew Canning (Berkeley Lab), while David Shuh (Berkeley Lab) organized themore » ALS-MES workshop. SRRTNet is a global network that promotes the interaction of theory and experiment (http://www.cse.clrc.ac.uk/Activity/SRRTnet). The ALS-MES project is constructing Beamline 11.0.2.1-2, a new soft x-ray beamline for MES investigations at photon energies from 75 eV to 2 keV, to provide photons for wet spectroscopy end stations and an upgraded scanning transmission x-ray microscope (STXM). The ALS-MES beamline and end stations will be available for users in the late fall of 2002.« less

Spin-orbit-coupled fermions in an optical lattice clock

NASA Astrophysics Data System (ADS)

Kolkowitz, S.; Bromley, S. L.; Bothwell, T.; Wall, M. L.; Marti, G. E.; Koller, A. P.; Zhang, X.; Rey, A. M.; Ye, J.

2017-02-01

Engineered spin-orbit coupling (SOC) in cold-atom systems can enable the study of new synthetic materials and complex condensed matter phenomena. However, spontaneous emission in alkali-atom spin-orbit-coupled systems is hindered by heating, limiting the observation of many-body effects and motivating research into potential alternatives. Here we demonstrate that spin-orbit-coupled fermions can be engineered to occur naturally in a one-dimensional optical lattice clock. In contrast to previous SOC experiments, here the SOC is both generated and probed using a direct ultra-narrow optical clock transition between two electronic orbital states in 87Sr atoms. We use clock spectroscopy to prepare lattice band populations, internal electronic states and quasi-momenta, and to produce spin-orbit-coupled dynamics. The exceptionally long lifetime of the excited clock state (160 seconds) eliminates decoherence and atom loss from spontaneous emission at all relevant experimental timescales, allowing subsequent momentum- and spin-resolved in situ probing of the SOC band structure and eigenstates. We use these capabilities to study Bloch oscillations, spin-momentum locking and Van Hove singularities in the transition density of states. Our results lay the groundwork for using fermionic optical lattice clocks to probe new phases of matter.

Experimental Investigation of the Electronic Properties of Twisted Bilayer Graphene by STM and STS

NASA Astrophysics Data System (ADS)

Yin, Longjing; Qiao, Jiabin; Wang, Wenxiao; Zuo, Weijie; He, Lin

The electronic properties of graphene multilayers depend sensitively on their stacking order. A twisted angle is treated as a unique degree of freedom to tune the electronic properties of graphene system. Here we study electronic structures of the twisted bilayers by scanning tunneling microscopy (STM) and spectroscopy (STS). We demonstrate that the interlayer coupling strength affects both the Van Hove singularities and the Fermi velocity of twisted bilayers dramatically. This removes the discrepancy about the Fermi velocity renormalization in the twisted bilayers and provides a consistent interpretation of all current data. Moreover, we report the experimental evidence for non-Abelian gauge potentials in twisted graphene bilayers by STM and STS. At a magic twisted angle, about 1.11°, a pronounced sharp peak is observed in the tunnelling spectra due to the action of the non-Abelian gauge fields. Because of the effective non-Abelian gauge fields, the rotation angle could transfer the charge carriers in the twisted bilayers from massless Dirac fermions into well localized electrons, or vice versa, efficiently. This provides a new route to tune the electronic properties of graphene systems, which will be essential in future graphene nanoelectronics.

Phenomenological theories of the low-temperature pseudogap: Hall number, specific heat, and Seebeck coefficient

NASA Astrophysics Data System (ADS)

Verret, S.; Simard, O.; Charlebois, M.; Sénéchal, D.; Tremblay, A.-M. S.

2017-09-01

Since its experimental discovery, many phenomenological theories successfully reproduced the rapid rise of the Hall number nH, going from p at low doping to 1 +p at the critical doping p* of the pseudogap in superconducting cuprates. Further comparison with experiments is now needed in order to narrow down candidates. In this paper, we consider three previously successful phenomenological theories in a unified formalism—an antiferromagnetic mean field (AF), a spiral incommensurate antiferromagnetic mean field (sAF), and the Yang-Rice-Zhang (YRZ) theory. We find a rapid rise in the specific heat and a rapid drop in the Seebeck coefficient for increasing doping across the transition in each of those models. The predicted rises and drops are locked, not to p*, but to the doping where antinodal electron pockets, characteristic of each model, appear at the Fermi surface shortly before p*. While such electron pockets are still to be found in experiments, we discuss how they could provide distinctive signatures for each model. We also show that the range of doping where those electron pockets would be found is strongly affected by the position of the van Hove singularity.

Methods for Neutron Spectrometry

DOE R&D Accomplishments Database

Brockhouse, Bertram N.

1961-01-09

The appropriate theories and the general philosophy of methods of measurement and treatment of data neutron spectrometry are discussed. Methods of analysis of results for liquids using the Van Hove formulation, and for crystals using the Born-von Karman theory, are reviewed. The most useful of the available methods of measurement are considered to be the crystal spectrometer methods and the pulsed monoenergetic beam/time-of-flight method. Pulsed-beam spectrometers have the advantage of higher counting rates than crystal spectrometers, especially in view of the fact that simultaneous measurements in several counters at different angles of scattering are possible in pulsed-beam spectrometers. The crystal spectrometer permits several valuable new types of specialized experiments to be performed, especially energy distribution measurements at constant momentum transfer. The Chalk River triple-axis crystal-spectrometer is discussed, with reference to its use in making the specialized experiments. The Chalk River rotating crystal (pulsed-beam) spectrometer is described, and a comparison of this type instrument with other pulsed-beam spectrometers is made. A partial outline of the theory of operation of rotating-crystal spectrometers is presented. The use of quartz-crystal filters for fast neutron elimination and for order elimination is discussed. (auth)

Detection of topological phase transitions through entropy measurements: The case of germanene

NASA Astrophysics Data System (ADS)

Grassano, D.; Pulci, O.; Shubnyi, V. O.; Sharapov, S. G.; Gusynin, V. P.; Kavokin, A. V.; Varlamov, A. A.

2018-05-01

We propose a characterization tool for studies of the band structure of new materials promising for the observation of topological phase transitions. We show that a specific resonant feature in the entropy per electron dependence on the chemical potential may be considered as a fingerprint of the transition between topological and trivial insulator phases. The entropy per electron in a honeycomb two-dimensional crystal of germanene subjected to the external electric field is obtained from the first-principles calculation of the density of electronic states and the Maxwell relation. We demonstrate that, in agreement with the recent prediction of the analytical model, strong spikes in the entropy per particle dependence on the chemical potential appear at low temperatures. They are observed at the values of the applied bias both below and above the critical value that corresponds to the transition between the topological insulator and trivial insulator phases, whereas the giant resonant feature in the vicinity of the zero chemical potential is strongly suppressed at the topological transition point, in the low-temperature limit. In a wide energy range, the van Hove singularities in the electronic density of states manifest themselves as zeros in the entropy per particle dependence on the chemical potential.

Probing excitonic states in suspended two-dimensional semiconductors by photocurrent spectroscopy

DOE PAGES

Klots, A. R.; Newaz, A. K. M.; Wang, Bin; ...

2014-10-16

The optical response of semiconducting monolayer transition-metal dichalcogenides (TMDCs) is dominated by strongly bound excitons that are stable even at room temperature. However, substrate-related effects such as screening and disorder in currently available specimens mask many anticipated physical phenomena and limit device applications of TMDCs. Here, we demonstrate that that these undesirable effects are strongly suppressed in suspended devices. Extremely robust (photogain > 1,000) and fast (response time < 1 ms) photoresponse allow us to study, for the first time, the formation, binding energies, and dissociation mechanisms of excitons in TMDCs through photocurrent spectroscopy. By analyzing the spectral positions ofmore » peaks in the photocurrent and by comparing them with first-principles calculations, we obtain binding energies, band gaps and spin-orbit splitting in monolayer TMDCs. For monolayer MoS2, in particular, we obtain an extremely large binding energy for band-edge excitons, Ebind ≥ 570 meV. Along with band-edge excitons, we observe excitons associated with a van Hove singularity of rather unique nature. In conclusion, the analysis of the source-drain voltage dependence of photocurrent spectra reveals exciton dissociation and photoconversion mechanisms in TMDCs.« less

Ambipolar behavior and thermoelectric properties of WS2 nanotubes

NASA Astrophysics Data System (ADS)

Yomogida, Yohei; Kawai, Hideki; Sugahara, Mitsunari; Okada, Ryotaro; Yanagi, Kazuhiro

WS2 nanotubes are rolled multi-walled nanotubes made by a layered material, tungsten disulfides Since the discovery by Tenne et al in 1992, various physical properties have been revealed. Theoretical studies have suggested their distinct electronic properties from those of two dimensional sheet, such as one-dimensional electronic strucutures with sharp van Hove singularities and chiralitiy depended electronic structures. Their fibril structures enable us to make their random network films, however, the films are not conducting, and thus have not been used for electronic applications. Here we demonstrate that carrier injections on the WS2 networks by an electrolyte gating approach could make the networks as a semiconducting channel. We clarified the Raman characteristics of WS2 nanotubes networks under electrolyte gating, and confirmed capability of electron and hole injections. We revealed ambipolar behaviors of the WS2 nanotube networks in field effect transistor setups with electrolyte gating. In additio, we demosntrate N-type and P-type control of thermoelectric properties of WS2 nanotubes by electrolyte gating.The power factor of the WS2 nanotubes almost approached to that of the single crystalline WS2 flakes, suggesting good potential for thermoelectric applications..

Concentration Waves in High-Entropy Alloys - a new alloy design approach

NASA Astrophysics Data System (ADS)

Singh, Prashant; Johnson, Duane D.

2015-03-01

Chemical short-range order (SRO) in solid solutions can be interpreted as a ``concentration wave'' - a Fourier decomposition of nascent order - identified experimentally via Warren-Cowley SRO parameters. We present a rigorous thermodynamic theory to predict and uniquely interpret the SRO in N -component alloys. Based on KKR-CPA electronic structure, we implemented this method using thermodynamic linear-response to include all alloying effects, e.g., band-filling, hybridization, Fermi -surface nesting and van Hove instabilities. We apply this first-principles method to high-entropy alloys (HEAs), i.e., solid solutions with N >4 that inhibit small-cell order due to large entropy competing against ordering enthalpy, as their properties are sensitive to SRO. We validated theory with comparison to experiments in A2 Nb-Al-Ti and A1 Cu-Ni-Zn . We then predict and analyze SRO and mechanical trends in Ni-Ti-Zr-Cu-Al and Co-Cr-Fe-Mn-Ni systems - showcasing this new first-principles-based alloy design method. Work was supported by the USDoE, Office of Sci., Basic Energy Sci., Materials Sci. and Eng. Division for `Materials Discovery.' Research was performed at Ames Lab, operated by Iowa State University under Contract #DE-AC02-07CH11358.

Molecular dynamics simulation of geminal dicationic ionic liquids [Cn(mim)2][NTf2]2 - structural and dynamical properties.

PubMed

Moosavi, Majid; Khashei, Fatemeh; Sedghamiz, Elaheh

2017-12-20

In this work, the structural and dynamical properties of two imidazolium-based geminal dicationic ionic liquids (GDILs), i.e. [C n (mim) 2 ][NTf 2 ] 2 with n = 3 and 5, have been studied to obtain a fundamental understanding of the molecular basis of the macroscopic and microscopic properties of the bulk liquid phase. To achieve this purpose, molecular dynamics (MD) simulation, density functional theory (DFT) and atoms in molecule (AIM) methods were used. Interaction energies, charge transfers and hydrogen bonds between the cation and anions of each studied GDIL were investigated by DFT calculations and also AIM. The mean square displacement (MSD), self-diffusion coefficient, and transference number of the cation and anions, and also the density, viscosity and electrical conductivity of the studied GDILs, were computed at 333.15 K and at 1 atm. The simulated values were in good agreement with the experimental data. The effect of linkage alkyl chain length on the thermodynamic, transport and structural properties of these GDILs has been investigated. The structural features of these GDILs were characterized by calculating the partial site-site radial distribution functions (RDFs) and spatial distribution functions (SDFs). The heterogeneity order parameter (HOP) has been used to describe the spatial structures of these GDILs and the distribution of the angles formed between two cation heads and the middle carbon atom of the linkage alkyl chain was analyzed in these ILs. To investigate the temporal heterogeneity of the studied GDILs, the deviation of the self-part of the van Hove correlation function, G s (r[combining right harpoon above],t), from the Gaussian distribution of particle displacement and also the second-order non-Gaussian parameter, α 2 (t), were used. Since, the transport and interfacial properties and ionic characteristics of these GDILs were studied experimentally in our previous studies as a function of linkage chain length and temperature, in this work, we try to give a better perspective of the structure and dynamics of these systems at a molecular level.

On the effectiveness of the thermoelectric energy filtering mechanism in low-dimensional superlattices and nano-composites

NASA Astrophysics Data System (ADS)

Thesberg, Mischa; Kosina, Hans; Neophytou, Neophytos

2016-12-01

Electron energy filtering has been suggested as a promising way to improve the power factor and enhance the ZT figure of merit of thermoelectric materials. In this work, we explore the effect that reduced dimensionality has on the success of the energy-filtering mechanism for power factor enhancement. We use the quantum mechanical non-equilibrium Green's function method for electron transport including electron-phonon scattering to explore 1D and 2D superlattice/nanocomposite systems. We find that, given identical material parameters, 1D channels utilize energy filtering more effectively than 2D as they: (i) allow one to achieve the maximal power factor for smaller well sizes/smaller grains which are needed to maximize the phonon scattering, (ii) take better advantage of a lower thermal conductivity in the barrier/boundary materials compared to the well/grain materials in both: enhancing the Seebeck coefficient; and in producing a system which is robust against detrimental random deviations from the optimal barrier design. In certain cases, we find that the relative advantage can be as high as a factor of 3. We determine that energy-filtering is most effective when the average energy of carrier flow varies the most between the wells and the barriers along the channel, an event which occurs when the energy of the carrier flow in the host material is low, and when the energy relaxation mean-free-path of carriers is short. Although the ultimate reason for these aspects, which cause a 1D system to see greater relative improvement than a 2D, is the 1D system's van Hove singularity in the density-of-states, the insights obtained are general and inform energy-filtering design beyond dimensional considerations.

Cuprate High Temperature Superconductors and the Vision for Room Temperature Superconductivity

NASA Astrophysics Data System (ADS)

Newns, Dennis M.; Martyna, Glenn J.; Tsuei, Chang C.

Superconducting transition temperatures of 164 K in cuprate high temperature superconductors (HTS) and recently 200 K in H3S under high pressure encourage us to believe that room temperature superconductivity (RTS) might be possible. In considering paths to RTS, we contrast conventional (BCS) SC, such as probably manifested by H3S, with the unconventional superconductivity (SC) in the cuprate HTS family. Turning to SC models, we show that in the presence of one or more van Hove singularities (vHs) near the Fermi level, SC mediated by classical phonons (kBTc>ℏ×phonon frequency) can occur. The phonon frequency in the standard Tc formula is replaced by an electronic cutoff, enabling a much higher Tc independent of phonon frequency. The resulting Tc and isotope shift plot versus doping strongly resembles that seen experimentally in HTS. A more detailed theory of HTS, which involves mediation by classical phonons, satisfactorily reproduces the chief anomalous features characteristic of these materials. We propose that, while a path to RTS through an H3S-like scenario via strongly-coupled ultra-high frequency phonons is attractive, features perhaps unavailable at ordinary pressures, a route involving SC mediated by classical phonons which can be low frequency may be found.

Network Confinement and Heterogeneity Slows Nanoparticle Diffusion in Polymer Gels

NASA Astrophysics Data System (ADS)

Parrish, Emmabeth; Caporizzo, Matthew; Composto, Russell

Nanoparticle (NP) diffusion was measured in polyacrylamide gels (PAG) with a mesh size comparable to NP size, 20nm. The confinement ratio (CR), NP diameter/mesh, increased from 0.4 to 3.8 by increasing crosslinker density and 0.4 to 2 by adding acetone, which collapsed PAG. In all gels, NPs either became localized (<200nm) or diffused microns, as measured by single particle tracking. Mean squared displacements (MSD) of mobile NPs decreased as CR increased. In collapsed gels, the localized NP population increased and MSD of mobile NPs decreased compared to crosslinked PAG. For all CRs, van Hove distributions exhibited non-Gaussian displacements consistent with intermittent localization of NPs. The non-Gaussian parameter increased from a maximum of 1.5 for crosslinked PAG to 5 for collapsed PAG, consistent with greater network heterogeneity. Diffusion coefficients, D, decreased exponentially as CR increased for crosslinked gels, but in collapsed gels D decreased more strongly, suggesting CR alone was insufficient to capture diffusion. Collapsing the gel resulted in an increasingly tortuous pathway for NPs, slowing diffusion at a given CR. Understanding how gel structure affects NP mobility will allow the design of gels with improved ability to separate and release molecules. ACS/PRF 54028-ND7, NSF/MWN DMR-1210379.

A review of electron-phonon coupling seen in the high-Tc superconductors by angle-resolved photoemission studies (ARPES)

NASA Astrophysics Data System (ADS)

Cuk, T.; Lu, D. H.; Zhou, X. J.; Shen, Z.-X.; Devereaux, T. P.; Nagaosa, N.

2005-01-01

This issue of pss (b) - basic solid state physics contains a collection of Review Articles on the rather controversially discussed topic of Electron-Phonon Interaction in High-Temperature Superconductors, guest-edited by Miodrag Kuli, Johann Wolfgang Goethe-Universität Frankfurt/Main, Germany, with a Preface written by V. L. Ginzburg and E. G. Maksimov [1].The cover picture, taken from the review [2] by T. Cuk et al., shows plots of the electron-phonon coupling vertex, g2(k, k), where k, k are the initial and final electron momentum for electrons scattered by the bond-buckling phonon B1g (the out-of-phase vibration of the in-plane oxygen) in a tight-binding model of the copper-oxygen plane. The momentum dependence of this vertex, along with the d-wave superconducting gap and the van Hove singularity at the anti-node, accounts for the momentum dependence of the collective mode coupling seen in angle-resolved photoemission data on Bi2212.The present issue also sees the start of our rapid research letters, the fastest peer-reviewed publication medium in solid state physics. For more information see www.pss-rapid.com and the Editorial by the Editor-in-Chief Martin Stutzmann on page 7 [3].

Symmetry and optical selection rules in graphene quantum dots

NASA Astrophysics Data System (ADS)

Pohle, Rico; Kavousanaki, Eleftheria G.; Dani, Keshav M.; Shannon, Nic

2018-03-01

Graphene quantum dots (GQD's) have optical properties which are very different from those of an extended graphene sheet. In this paper, we explore how the size, shape, and edge structure of a GQD affect its optical conductivity. Using representation theory, we derive optical selection rules for regular-shaped dots, starting from the symmetry properties of the current operator. We find that, where the x and y components of the current operator transform with the same irreducible representation (irrep) of the point group (for example in triangular or hexagonal GQD's), the optical conductivity is independent of the polarization of the light. On the other hand, where these components transform with different irreps (for example in rectangular GQD's), the optical conductivity depends on the polarization of light. We carry out explicit calculations of the optical conductivity of GQD's described by a simple tight-binding model and, for dots of intermediate size, find an absorption peak in the low-frequency range of the spectrum which allows us to distinguish between dots with zigzag and armchair edges. We also clarify the one-dimensional nature of states at the Van Hove singularity in graphene, providing a possible explanation for very high exciton-binding energies. Finally, we discuss the role of atomic vacancies and shape asymmetry.

Ground-state phase diagram of the repulsive fermionic t -t' Hubbard model on the square lattice from weak coupling

NASA Astrophysics Data System (ADS)

Šimkovic, Fedor; Liu, Xuan-Wen; Deng, Youjin; Kozik, Evgeny

2016-08-01

We obtain a complete and numerically exact in the weak-coupling limit (U →0 ) ground-state phase diagram of the repulsive fermionic Hubbard model on the square lattice for filling factors 0

Optical study of Dirac fermions and related phonon anomalies in the antiferromagnetic compound CaFeAsF

NASA Astrophysics Data System (ADS)

Xu, B.; Xiao, H.; Gao, B.; Ma, Y. H.; Mu, G.; Marsik, P.; Sheveleva, E.; Lyzwa, F.; Dai, Y. M.; Lobo, R. P. S. M.; Bernhard, C.

2018-05-01

We performed optical studies on CaFeAsF single crystals, a parent compound of the 1111-type iron-based superconductors that undergoes a structural phase transition from tetragonal to orthorhombic at Ts=121 K and a magnetic one to a spin density wave (SDW) state at TN=110 K. In the low-temperature optical conductivity spectrum, after the subtraction of a narrow Drude peak, we observe a pronounced singularity around 300 cm-1 that separates two regions of quasilinear conductivity. We outline that these characteristic absorption features are signatures of Dirac fermions, similar to what was previously reported for the BaFe2As2 system [Z.-G. Chen et al., Phys. Rev. Lett. 119, 096401 (2017), 10.1103/PhysRevLett.119.096401]. In support of this interpretation, we show that for the latter system this singular feature disappears rapidly upon electron and hole doping, as expected if it arises from a van Hove singularity in between two Dirac cones. Finally, we show that one of the infrared-active phonon modes (the Fe-As mode at 250 cm-1) develops a strongly asymmetric line shape in the SDW state and note that this behavior can be explained in terms of a strong coupling with the Dirac fermions.

Electronic structure and optical properties of twisted bilayer graphene calculated via time evolution of states in real space

NASA Astrophysics Data System (ADS)

Le, H. Anh; Do, V. Nam

2018-03-01

We investigate the electronic and optical properties of twisted bilayer graphene with arbitrary twist angles θ . Our results are based on a method of evolving in time quantum states in lattice space. We propose an efficient scheme of sampling lattice nodes that helps to reduce significantly computational cost, particularly for tiny twist angles. We demonstrate the continuous variation of the density of states and the optical conductivity with respect to the twist angle. It indicates that the commensurability between the two graphene layers does not play an essential role in governing the electronic and optical properties. We point out that, for the twist angles roughly in the range 0 .1∘<θ <3∘ , the density of states in the vicinity of the Fermi energy exhibits the typical W shape with a small peak locating at the Fermi energy. This peak is formed as the merging of two van Hove peaks and reflects the appearance of states strongly localized in the AA-like region of moiré zones. When decreasing the twist angle to zero, the W shape is gradually transformed to the U shape, which is seen as the behavior of the density of states in the limit of θ →0∘ .

Structural, dynamical & electronic properties of CaCuO{sub 2}

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

Agrawal, B.K.; Agrawal, S.

1994-12-31

The scalar relativistic version of an accurate first principles full potential self- consistent linearized muffin tin orbital (LMTO) method has been employed for describing the physical properties of the parent system of the high-Tc oxide superconductors, i.e., CaCuO2. The presently employed modified version of the LMTO method is quite fast and goes beyond the usual LMTO-ASA method in the sense that it permits a completely general shape of the potential and the charge density. Also, in contrast to LMTO-ASA, the present method is also capable of treating distorted lattice structures accurately. The calculated values of the lattice parameters of puremore » CaCuO2 lie within 3% of the experimentally measured values for the Sr-doped system Ca(.86)Sr(.14)CuO(2). The computed electronic structures and the density of states is quite similar to those of the other oxide superconductors, except of their three- dimensional character because of the presence of strong coupling between the closely spaced CuO2 layers. The van Hove singularity peak appears slightly below the Fermi level and a small concentration of oxygenation /or/ substitutional doping may pin it as the Fermi level. The calculated frequencies for some symmetric frozen phonons for undoped CaCuO2 are quite near to the measured data for the Sr-doped CaCuO2.« less

Structural, dynamical and electronic properties of CaCuO2

NASA Technical Reports Server (NTRS)

Agrawal, Bal K.; Agrawal, Savitri

1995-01-01

The scalar relativistic version of an accurate first principles full potential self-consistent linearized muffin tin orbital (LMTO) method has been employed for describing the physical properties of the parent system of the high-T(sub c) oxide superconductors, i.e., CaCuO2. The presently employed modified version of the LMTO method is quite fast and goes beyond the usual LMTO ASA method in the sense that it permits a completely general shape of the potential and the charge density. Also, in contrast to LMTO ASA, the present method is also capable of treating distorted lattice structures accurately. The calculated values of the lattice parameters of pure CaCuO2 lie within 3% of the experimentally measured values for the Sr-doped system Ca(0.86)Sr(0.14)CuO(2). The computed electronic structures and the density of states is quite similar to those of the other oxide superconductors, except of their three- dimensional character because of the presence of strong coupling between the closely spaced CuO2 layers. The van Hove singularity peak appears slightly below the Fermi level and a small concentration of oxygenation /or/ substitutional doping may pin it at the Fermi level. The calculated frequencies for some symmetric frozen phonons for undoped CaCuO2 are quite near to the measured data for the Sr-doped CaCuO2.

Coherent and radiative couplings through two-dimensional structured environments

NASA Astrophysics Data System (ADS)

Galve, F.; Zambrini, R.

2018-03-01

We study coherent and radiative interactions induced among two or more quantum units by coupling them to two-dimensional (2D) lattices acting as structured environments. This model can be representative of atoms trapped near photonic crystal slabs, trapped ions in Coulomb crystals, or to surface acoustic waves on piezoelectric materials, cold atoms on state-dependent optical lattices, or even circuit QED architectures, to name a few. We compare coherent and radiative contributions for the isotropic and directional regimes of emission into the lattice, for infinite and finite lattices, highlighting their differences and existing pitfalls, e.g., related to long-time or large-lattice limits. We relate the phenomenon of directionality of emission with linear-shaped isofrequency manifolds in the dispersion relation, showing a simple way to disrupt it. For finite lattices, we study further details such as the scaling of resonant number of lattice modes for the isotropic and directional regimes, and relate this behavior with known van Hove singularities in the infinite lattice limit. Furthermore, we export the understanding of emission dynamics with the decay of entanglement for two quantum, atomic or bosonic, units coupled to the 2D lattice. We analyze in some detail completely subradiant configurations of more than two atoms, which can occur in the finite lattice scenario, in contrast with the infinite lattice case. Finally, we demonstrate that induced coherent interactions for dark states are zero for the finite lattice.

Breakdown of the Migdal approximation at Lifshitz transitions with giant zero-point motion in the H3S superconductor.

PubMed

Jarlborg, Thomas; Bianconi, Antonio

2016-04-20

While 203 K high temperature superconductivity in H3S has been interpreted by BCS theory in the dirty limit here we focus on the effects of hydrogen zero-point-motion and the multiband electronic structure relevant for multigap superconductivity near Lifshitz transitions. We describe how the topology of the Fermi surfaces evolves with pressure giving different Lifshitz-transitions. A neck-disrupting Lifshitz-transition (type 2) occurs where the van Hove singularity, vHs, crosses the chemical potential at 210 GPa and new small 2D Fermi surface portions appear with slow Fermi velocity where the Migdal-approximation becomes questionable. We show that the neglected hydrogen zero-point motion ZPM, plays a key role at Lifshitz transitions. It induces an energy shift of about 600 meV of the vHs. The other Lifshitz-transition (of type 1) for the appearing of a new Fermi surface occurs at 130 GPa where new Fermi surfaces appear at the Γ point of the Brillouin zone here the Migdal-approximation breaks down and the zero-point-motion induces large fluctuations. The maximum Tc = 203 K occurs at 160 GPa where EF/ω0 = 1 in the small Fermi surface pocket at Γ. A Feshbach-like resonance between a possible BEC-BCS condensate at Γ and the BCS condensate in different k-space spots is proposed.

Network confinement and heterogeneity slows nanoparticle diffusion in polymer gels

NASA Astrophysics Data System (ADS)

Parrish, Emmabeth; Caporizzo, Matthew A.; Composto, Russell J.

2017-05-01

Nanoparticle (NP) diffusion was measured in polyacrylamide gels (PAGs) with a mesh size comparable to the NP size, 21 nm. The confinement ratio (CR), NP diameter/mesh size, increased from 0.4 to 3.8 by increasing crosslinker density and from 0.4 to 2.1 by adding acetone, which collapsed the PAGs. In all gels, NPs either became localized, moving less than 200 nm, diffused microns, or exhibited a combination of these behaviors, as measured by single particle tracking. Mean squared displacements (MSDs) of mobile NPs decreased as CR increased. In collapsed gels, the localized NP population increased and MSD of mobile NPs decreased compared to crosslinked PAGs. For all CRs, van Hove distributions exhibited non-Gaussian displacements, consistent with intermittent localization of NPs. The non-Gaussian parameter increased from a maximum of 1.5 for crosslinked PAG to 5 for collapsed PAG, consistent with greater network heterogeneity in these gels. Diffusion coefficients decreased exponentially as CR increased for crosslinked gels; however, in collapsed gels, the diffusion coefficients decreased more strongly, which was attributed to network heterogeneity. Collapsing the gel resulted in an increasingly tortuous pathway for NPs, slowing diffusion at a given CR. Understanding how gel structure affects NP mobility will allow the design and enhanced performance of gels that separate and release molecules in membranes and drug delivery platforms.

Probing the unconventional superconducting state of LiFeAs by quasiparticle interference.

PubMed

Hänke, Torben; Sykora, Steffen; Schlegel, Ronny; Baumann, Danny; Harnagea, Luminita; Wurmehl, Sabine; Daghofer, Maria; Büchner, Bernd; van den Brink, Jeroen; Hess, Christian

2012-03-23

A crucial step in revealing the nature of unconventional superconductivity is to investigate the symmetry of the superconducting order parameter. Scanning tunneling spectroscopy has proven a powerful technique to probe this symmetry by measuring the quasiparticle interference (QPI) which sensitively depends on the superconducting pairing mechanism. A particularly well-suited material to apply this technique is the stoichiometric superconductor LiFeAs as it features clean, charge neutral cleaved surfaces without surface states and a relatively high T(c)∼18  K. Our data reveal that in LiFeAs the quasiparticle scattering is governed by a van Hove singularity at the center of the Brillouin zone which is in stark contrast to other pnictide superconductors where nesting is crucial for both scattering and s(±) superconductivity. Indeed, within a minimal model and using the most elementary order parameters, calculations of the QPI suggest a dominating role of the holelike bands for the quasiparticle scattering. Our theoretical findings do not support the elementary singlet pairing symmetries s(++), s(±), and d wave. This brings to mind that the superconducting pairing mechanism in LiFeAs is based on an unusual pairing symmetry such as an elementary p wave (which provides optimal agreement between the experimental data and QPI simulations) or a more complex order parameter (e.g., s+id wave symmetry).

Investigation of the influence of liquid water films on O3 and PAN deposition on plant leaf surfaces treated with organic / inorganic compounds

NASA Astrophysics Data System (ADS)

Sun, Shang; Moravek, Alexander; von der Heyden, Lisa; Held, Andreas; Kesselmeier, Jürgen; Sörgel, Matthias

2016-04-01

Liquid water films on environmental surfaces play an important role in various fields of interest (Burkhardt and Eiden, 1994). For example, the deposition of water soluble trace gases could be increased by surface moisture. Chameides and Stelson (1992) found out that the dissolution of trace gases in airborne particulate matter increases with rising water/solid ratio of the particles. Further, Flechard et al. (1999) concluded that deliquescent salt particles represent a potential sink for trace gases, depending on their chemical property. The formation of surface water films and its influence on the gas deposition was proposed by many previous studies (Fuentes and Gillespie, 1992, Burkhardt and Eiden, 1994, van Hove et al., 1989, Burkhardt et al., 1999, Flechard et al., 1999). In this study we investigate the influence of leaf surface water films on the deposition of O3 and PAN under controlled laboratory conditions. A twin cuvette system described in Sun et al. (2015) was used to control the environmental parameters such as light, temperature, trace gas mixing ratio and humidity. Furthermore, the leaf surface was treated with various organic and inorganic solutions to investigate the influence of deposited compounds on the electrical surface conductance of the leaves and the surface deposition of O3 and PAN at various relative humidities. The result shows that RHcrit, where the electrical surface conductance (G) increases exponentially, was 40 % during the light period and 50 % during the dark period. Furthermore, we observed that the formation of the leaf surface liquid film was depended on the deposited compounds on the leaf cuticles. For the O3 deposition on plants (Quercus ilex) a clear enhancement at rising environmental air humidity under light and dark condition was found. The increase during light conditions can be related partly to increasing stomatal conductance with higher RH. From the non-stomatal deposition measured in dark experiments, we could calculate the non-stomatal contribution for all experiments. In the case of PAN, the non-stomatal contribution (~20 %) was constant. For the ambient air exposed leaves the O3 surface deposition has a lower contribution to the total O3 deposition below 40 % RH. Above 40 % RH the contributions rises up to 40 % at 80 % RH. The enhancement was influenced by the deposited compounds and was largest for solutions containing halogen compounds (Cl-, Br-). Reference Burkhardt, J. and Eiden, R., Atmospheric Environment, 28(12), 2001-2011, 1994. Burkhardt, J., Kaiser, H., Goldbach, H., and Kappen, L., Plant Cell and Environment, 22, 189-196, 1999. Chameides, W. L. and Stelson, A. W., Journal of Geophysical Research-Atmospheres, 97(D18), 20565-20580, 1992. Flechard, C. R., Fowler, D., Sutton, M. A. and Cape, J. N., Quarterly Journal of the Royal Meteorology Society, 125, 2611-2641, 1999. Fuentes, J. D. and Gillespie, T. J., Atmospheric Environment, 26(6), 1165-1173, 1992. Sun, S., Moravek, A., von der Heyden, L., Held, A., Sörgel, M. and Kesselmeier, J., Atmospheric Measurement Techniques Discuss, 8, 12051-12104, doi:10.5194/amtd-8-12051-2015, 2015 Van Hove, L.W. A., Adema, E. H., Vredenberg,W. J., and Pieteres, G. A., Atmos. Environ., 23, 1479-1486, 1989.

Ice detection systems : experimental feature : final report.

DOT National Transportation Integrated Search

1986-01-01

In the fall of 1980, an experimental ice detection system was installed on the Fremont Bridge in Portland, Oregon. this bridge, which caries I-405 over the Willamette River, has a history of icing problem when the deck is wet and the temperature hove...

Defibrillation at a football stadium: an experiment with Brighton and Hove Albion.

PubMed

Jaggarao, N S; Sless, H; Grainger, R; Vincent, R; Chamberlain, D A

1982-05-15

Over a five-year period arrangements have been made to increase the prospects of resuscitation for victims of sudden death at a large football stadium. Seven cases of ventricular fibrillation occurred. Four were resuscitated successfully and were subsequently discharged from hospital.

Synergistic Interactions of Vancomycin with Different Antibiotics against Escherichia coli: Trimethoprim and Nitrofurantoin Display Strong Synergies with Vancomycin against Wild-Type E. coli

PubMed Central

Zhou, Alice; Kang, Tina Manzhu; Yuan, Jessica; Beppler, Casey; Nguyen, Caroline; Mao, Zhiyuan; Nguyen, Minh Quan

2014-01-01

Gram-negative bacteria are normally resistant to the antibiotic vancomycin (VAN), which cannot significantly penetrate the outer membrane. We used Escherichia coli mutants that are partially sensitive to VAN to study synergies between VAN and 10 other antibiotics representing six different functional categories. We detected strong synergies with VAN and nitrofurantoin (NTR) and with VAN and trimethoprim (TMP) and moderate synergies with other drugs, such as aminoglycosides. These synergies are powerful enough to show the activity of VAN against wild-type E. coli at concentrations of VAN as low as 6.25 μg/ml. This suggests that a very small percentage of exogenous VAN does enter E. coli but normally has insignificant effects on growth inhibition or cell killing. We used the results of pairwise interactions with VAN and the other 10 antibiotics tested to place VAN into a functional category of its own, as previously defined by Yeh et al. (P. Yeh, A. I. Tschumi, and R. Kishony, Nat Genet 28:489–494, 2006, http://dx.doi.org/10.1038/ng1755). PMID:25348521

Representation of Research Paradigms as a Function of Familiarity with Research Domains

DTIC Science & Technology

1992-07-01

van de paradigma’s te kunnen vaststellen. Keuze van het Juiste paradigma werd bepaald door proefpersonen te vragen de betreffende zin te classificeren...als afkomstig van een bepaaid type onderzoek. De innoud van het paradigma werd bepaald door proefpersonen te, vragen zoveel kenmerken voor bet

The Ordering and Electronic Structure of Multilayer Epitaxial Graphene on SiC

NASA Astrophysics Data System (ADS)

Conrad, Edward

2011-03-01

The structural definition of graphene as a single sheet of hexagonal carbon limits how we view this material. It is the electronic properties of a single isolated graphene sheet that actually defines and motivates current graphene research. Remarkably, the best example of the idealized band structure of graphene comes does not come from a single graphene layer but from multilayer films grown on SiC. Multilayer epitaxial graphene (MEG) not only shows all the 2D properties expected for an isolated graphene sheet, but it the scalability to large scale integrated carbon circuits. I will show that the reason for this remarkable property, i.e. that a multilayer graphene films behaving like a single graphene sheet, is due to MEG's unique stacking. MEG films have a quasi-ordered rotational stacking that breaks the Bernal stacking symmetry associated with graphite. Angle resolved photoemission spectroscopy (ARPES) data demonstrates that the bands are linear at the K-point of these films. We can also show that the rotated stacking is highly ordered and that less than 20% of the graphene sheets in the film are Bernal stacked. I will also show that ARPES measurements on MEG films demonstrate serious inadequacies with both tight binding and ab initio formalisms. In particular the data shows no reductions in the Fermi velocity or the formation of Van Hove singularity that have been consistently predicted for this material. I wish to acknowledge funding from the NSF under Grants No. DMR-0820382 and DMR-1005880.

Electronic structure of the ingredient planes of the cuprate superconductor Bi 2Sr 2CuO 6+δ: A comparison study with Bi 2Sr 2CaCu 2O 8+δ

DOE PAGES

Yan -Feng Lv; Gu, G. D.; Wang, Wen -Lin; ...

2016-04-15

By means of low-temperature scanning tunneling microscopy, we report on the electronic structures of the BiO and SrO planes of the Bi 2Sr 2CuO 6+δ (Bi-2201) superconductor prepared by argon-ion bombardment and annealing. Depending on post annealing conditions, the BiO planes exhibit either a pseudogap (PG) with sharp coherence peaks and an anomalously large gap magnitude of 49 meV or van Hove singularity (vHS) near the Fermi level, while the SrO is always characteristic of a PG-like feature. This contrasts with the Bi 2Sr 2CaCu 2O 8+δ (Bi-2212) superconductor where vHS occurs solely on the SrO plane. We disclose themore » interstitial oxygen dopants (δ in the formulas) as a primary cause for the occurrence of vHS, which are located dominantly around the BiO and SrO planes, respectively, in Bi-2201 and Bi-2212. This is supported by the contrasting structural buckling amplitude of the BiO and SrO planes in the two superconductors. Furthermore, our findings provide solid evidence for the irrelevance of PG to the superconductivity in the two superconductors, as well as insights into why Bi-2212 can achieve a higher superconducting transition temperature than Bi-2201, and by implication, the mechanism of cuprate superconductivity.« less

Mobile Telemetry Van Remote Control Upgrade

DTIC Science & Technology

2012-05-17

Advantages of Remote Control System Upgrade • Summary Overview • Remote control of Telemetry Mobile Ground Support ( TMGS ) Van proposed to allow...NWC) personnel provided valuable data for full-function remote control of telemetry tracking vans Background • TMGS Vans support Flight Test...control capability from main TM site at Building 5790 currently allows support via TMGS Van at nearby C- 15 Site, Plant 42 in Palmdale, and as far

Optical properties of carbon nanotubes

NASA Astrophysics Data System (ADS)

Chen, Gugang

This thesis addresses the optical properties of novel carbon filamentary nanomaterials: single-walled carbon nanotubes (SWNTs), double-walled carbon nanotubes (DWNTs), and SWNTs with interior C60 molecules ("peapods"). Optical reflectance spectra of bundled SWNTs are discussed in terms of their electronic energy band structure. An Effective Medium Model for a composite material was found to provide a reasonable description of the spectra. Furthermore, we have learned from optical absorption studies of DWNTs and C60-peapods that the host tube and the encapsulant interact weakly; small shifts in interband absorption structure were observed. Resonant Raman scattering studies on SWNTs synthesized via the HiPCO process show that the "zone-folding" approximation for phonons and electrons works reasonably well, even for small diameter (d < 1 nm) tubes. The energy of optical transitions between van Hove singularities in the electronic density of states computed from the "zone-folding" model (with gamma0 = 2.9 eV) agree well with the resonant conditions for Raman scattering. Small diameter tubes were found to exhibit additional sharp Raman bands in the frequency range 500-1200 cm-1 with an, as yet, undetermined origin. The Raman spectrum of a DWNT was found to be well described by a superposition of the Raman spectra expected for inner and outer tubes, i.e., no charge transfer occurs and the weak van der Waals (vdW) interaction between tubes does not have significant impact on the phonons. A ˜7 cm-1 downshift of the small diameter, inner-tube tangential mode frequency was observed, however, but attributed to a tube wall curvature effect, rather than the vdW interaction. Finally, we studied the chemical doping of DWNTs, where the dopant (Br anions) is chemically bound to the outside of the outer tube. The doped DWNT system is a model for a cylindrical molecular capacitor. We found experimentally that 90% of the positive charge resides on the outer tube, so that most of electric field on the inner tube is screened, i.e., we have observed a molecular Faraday cage effect. A self-consistent theoretical model in the tight-binding approximation with a classical electrostatic energy term is in good agreement with our experimental results.

When Can We Say "If"?

ERIC Educational Resources Information Center

Evans, Jonathan St. B. T.; Neilens, Helen; Handley, Simon J.; Over, David E.

2008-01-01

In this study, we focus on the conditions which permit people to assert a conditional statement of the form "if p then q" with conversational relevance. In a broadly decision-theoretic approach, also drawing on hypothetical thinking theory [Evans, J. St. B. T. (2007). "Hypothetical thinking: Dual processes in reasoning and judgement". Hove, UK:…

Epistemological Understanding in Different Judgment Domains: Relationships with Gender, Grade Level, and Curriculum

ERIC Educational Resources Information Center

Mason, Lucia; Boldrin, Angela; Zurlo, Giovanna

2006-01-01

This article reports a theoretically based study on the model of development of epistemological understanding proposed by Kuhn (2000) [Kuhn, D. (2000). Theory of mind, metacognition, and reasoning: A life-span perspective. In P. Mitchell & K. J. Riggs (Eds.), "Children's reasoning and the mind" (pp. 301-326). Hove, UK: Psychology…

LGBT Youth from Brighton to Jerusalem

ERIC Educational Resources Information Center

Wood, Jess

2009-01-01

Allsorts Youth Project works with lesbian, gay, bisexual and trans (LGBT) young people in Brighton and Hove. It provides a safe drop-in space and one-to-one support. It also enables LGBT young people to learn new skills and participate in a wide range of volunteering opportunities including delivering homophobia awareness workshops to their peers.

Discontinuity in the Enumeration of Sequentially Presented Auditory and Visual Stimuli

ERIC Educational Resources Information Center

Camos, Valerie; Tillmann, Barbara

2008-01-01

The seeking of discontinuity in enumeration was recently renewed because Cowan [Cowan, N. (2001). "The magical number 4 in short-term memory: A reconsideration of mental storage capacity." "Behavioral and Brain Sciences," 24, 87-185; Cowan, N. (2005). "Working memory capacity." Hove: Psychology Press] suggested that it allows evaluating the limit…

Scaling laws for van der Waals interactions in nanostructured materials.

PubMed

Gobre, Vivekanand V; Tkatchenko, Alexandre

2013-01-01

Van der Waals interactions have a fundamental role in biology, physics and chemistry, in particular in the self-assembly and the ensuing function of nanostructured materials. Here we utilize an efficient microscopic method to demonstrate that van der Waals interactions in nanomaterials act at distances greater than typically assumed, and can be characterized by different scaling laws depending on the dimensionality and size of the system. Specifically, we study the behaviour of van der Waals interactions in single-layer and multilayer graphene, fullerenes of varying size, single-wall carbon nanotubes and graphene nanoribbons. As a function of nanostructure size, the van der Waals coefficients follow unusual trends for all of the considered systems, and deviate significantly from the conventionally employed pairwise-additive picture. We propose that the peculiar van der Waals interactions in nanostructured materials could be exploited to control their self-assembly.

The Dramatic Methods of Hans van Dam.

ERIC Educational Resources Information Center

van de Water, Manon

1994-01-01

Interprets for the American reader the untranslated dramatic methods of Hans van Dam, a leading drama theorist in the Netherlands. Discusses the functions of drama as a method, closed dramatic methods, open dramatic methods, and applying van Dam's methods. (SR)

Binding and Diffusion of Lithium in Graphite: Quantum Monte Carlo Benchmarks and Validation of van der Waals Density Functional Methods

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

Ganesh, P.; Kim, Jeongnim; Park, Changwon

2014-11-03

In highly accurate diffusion quantum Monte Carlo (QMC) studies of the adsorption and diffusion of atomic lithium in AA-stacked graphite are compared with van der Waals-including density functional theory (DFT) calculations. Predicted QMC lattice constants for pure AA graphite agree with experiment. Pure AA-stacked graphite is shown to challenge many van der Waals methods even when they are accurate for conventional AB graphite. Moreover, the highest overall DFT accuracy, considering pure AA-stacked graphite as well as lithium binding and diffusion, is obtained by the self-consistent van der Waals functional vdW-DF2, although errors in binding energies remain. Empirical approaches based onmore » point charges such as DFT-D are inaccurate unless the local charge transfer is assessed. Our results demonstrate that the lithium carbon system requires a simultaneous highly accurate description of both charge transfer and van der Waals interactions, favoring self-consistent approaches.« less

The Comparative Impact of Face-to-Face Instruction and Video Conferencing Instruction on Students' Anxiety Levels

ERIC Educational Resources Information Center

McKnight, Jodi L.

2010-01-01

The purpose of the study is to contribute knowledge to the existing body of psychological research in the area of emotional responses, particularly anxiety, and learning environments. It also contributes to other areas of the literature, including education and technology. Hove and Corcoran (2008) recommended investigating students' emotional…

Alternating current impedance spectroscopic analysis of biofunctionalized vertically-aligned silica nanospring surface for biosensor applications

NASA Astrophysics Data System (ADS)

Timalsina, Yukta P.

In this dissertation, a process of vertically-aligned (silica) nanosprings (VANS) based biosensor development is presented. Alternating current (AC) impedance spectroscopy has been used to analyze sensor response as a function of saline phosphate (SP) buffer and biological solutions. The sensor is a parallel plate capacitor consisting of two glass substrates coated with indium tin oxide (ITO), where the VANS [or randomly-aligned nanosprings (RANS)] grown on one substrate serve as the dielectric spacer layer. The response of a VANS device as a function of ionic concentration in SP buffer was examined and an equivalent circuit model was developed. The results demonstrated that VANS sensors exhibited greater sensitivity to the changes in SP concentration relative to the ITO sensors, which serve as controls. The biofunctionalized VANS surface via physisorption and the cross-linker method demonstrates the repeatability, specificity, and selectivity of the binding. The physisorption of biotinylated immunoglobulin G (B-IgG) onto the VANS surface simplifies the whole sensing procedure for the detection of glucose oxidase, since the avidin-conjugated glucose oxidase (Av-GOx) can directly be immobilized on the B-IgG. The cross linker method involves the covalent attachment of antibodies onto the functionalized VANS surface via imine bond. The experiments revealed that the VANS sensor response is solely the result of the interaction of target molecule i.e. mouse IgG with the probe layer, i.e. goat antimouse IgG (GalphaM IgG). It was determined that VANS-based sensors exhibit a greater magnitude of change between successive bio-layers relative to the controls above 100 Hz, which indicates that the addition of biomolecules inhibits the diffusion of ions and changes the effective dielectric response of the VANS via biomolecular polarization. The study of ionic transport in nanosprings suggested that conductance follows a scaling law. It was demonstrated that a VANS-based device exhibits a greater magnitude of change relative to the RANS device below 10 kHz, which has equivalent property of the ITO controls. This dissertation demonstrates the potential for VANS as a novel nanomaterial platform for the development of highly sensitive, selective, low cost, and label free biosensors.

Effect of van der Waals interactions on the structural and binding properties of GaSe

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

Sarkisov, Sergey Y., E-mail: sarkisov@mail.tsu.ru; Kosobutsky, Alexey V., E-mail: kosobutsky@kemsu.ru; Kemerovo State University, Krasnaya 6, 650043 Kemerovo

The influence of van der Waals interactions on the lattice parameters, band structure, elastic moduli and binding energy of layered GaSe compound has been studied using projector-augmented wave method within density functional theory. We employed the conventional local/semilocal exchange-correlation functionals and recently developed van der Waals functionals which are able to describe dispersion forces. It is found that application of van der Waals density functionals allows to substantially increase the accuracy of calculations of the lattice constants a and c and interlayer distance in GaSe at ambient conditions and under hydrostatic pressure. The pressure dependences of the a-parameter, Ga–Ga, Ga–Semore » bond lengths and Ga–Ga–Se bond angle are characterized by a relatively low curvature, while c(p) has a distinct downward bowing due to nonlinear shrinking of the interlayer spacing. From the calculated binding energy curves we deduce the interlayer binding energy of GaSe, which is found to be in the range 0.172–0.197 eV/layer (14.2–16.2 meV/Å{sup 2}). - Highlights: • Effects of van der Waals interactions are analyzed using advanced density functionals. • Calculations with vdW-corrected functionals closely agree with experiment. • Interlayer binding energy of GaSe is estimated to be 14.2–16.2 meV/Å{sup 2}.« less

vanC Cluster of Vancomycin-Resistant Enterococcus gallinarum BM4174

PubMed Central

Arias, Cesar A.; Courvalin, Patrice; Reynolds, Peter E.

2000-01-01

Glycopeptide-resistant enterococci of the VanC type synthesize UDP-muramyl-pentapeptide[d-Ser] for cell wall assembly and prevent synthesis of peptidoglycan precursors ending in d-Ala. The vanC cluster of Enterococcus gallinarum BM4174 consists of five genes: vanC-1, vanXYC, vanT, vanRC, and vanSC. Three genes are sufficient for resistance: vanC-1 encodes a ligase that synthesizes the dipeptide d-Ala-d-Ser for addition to UDP-MurNAc-tripeptide, vanXYC encodes a d,d-dipeptidase–carboxypeptidase that hydrolyzes d-Ala-d-Ala and removes d-Ala from UDP-MurNAc-pentapeptide[d-Ala], and vanT encodes a membrane-bound serine racemase that provides d-Ser for the synthetic pathway. The three genes are clustered: the start codons of vanXYC and vanT overlap the termination codons of vanC-1 and vanXYC, respectively. Two genes which encode proteins with homology to the VanS-VanR two-component regulatory system were present downstream from the resistance genes. The predicted amino acid sequence of VanRC exhibited 50% identity to VanR and 33% identity to VanRB. VanSC had 40% identity to VanS over a region of 308 amino acids and 24% identity to VanSB over a region of 285 amino acids. All residues with important functions in response regulators and histidine kinases were conserved in VanRC and VanSC, respectively. Induction experiments based on the determination of d,d-carboxypeptidase activity in cytoplasmic extracts confirmed that the genes were expressed constitutively. Using a promoter-probing vector, regions upstream from the resistance and regulatory genes were identified that have promoter activity. PMID:10817725

Properties of real metallic surfaces: Effects of density functional semilocality and van der Waals nonlocality

PubMed Central

Patra, Abhirup; Bates, Jefferson E.; Sun, Jianwei; Perdew, John P.

2017-01-01

We have computed the surface energies, work functions, and interlayer surface relaxations of clean (111), (100), and (110) surfaces of Al, Cu, Ru, Rh, Pd, Ag, Pt, and Au. We interpret the surface energy from liquid metal measurements as the mean of the solid-state surface energies over these three lowest-index crystal faces. We compare experimental (and random phase approximation) reference values to those of a family of nonempirical semilocal density functionals, from the basic local density approximation (LDA) to our most advanced general purpose meta-generalized gradient approximation, strongly constrained and appropriately normed (SCAN). The closest agreement is achieved by the simplest density functional LDA, and by the most sophisticated one, SCAN+rVV10 (Vydrov–Van Voorhis 2010). The long-range van der Waals interaction, incorporated through rVV10, increases the surface energies by about 10%, and increases the work functions by about 3%. LDA works for metal surfaces through two known error cancellations. The Perdew–Burke–Ernzerhof generalized gradient approximation tends to underestimate both surface energies (by about 24%) and work functions (by about 4%), yielding the least-accurate results. The amount by which a functional underestimates these surface properties correlates with the extent to which it neglects van der Waals attraction at intermediate and long range. Qualitative arguments are given for the signs of the van der Waals contributions to the surface energy and work function. A standard expression for the work function in Kohn–Sham (KS) theory is shown to be valid in generalized KS theory. Interlayer relaxations from different functionals are in reasonable agreement with one another, and usually with experiment. PMID:29042509

Presence of the vancomycin resistance gene cluster vanC1, vanXYc, and vanT in Enterococcus casseliflavus.

PubMed

Hölzel, Christina; Bauer, Johann; Stegherr, Eva-Maria; Schwaiger, Karin

2014-04-01

The three chromosomally located clustered genes vanC1, vanXYc, and vanT confer intrinsic resistance to vancomycin and are used for species identification of Enterococcus gallinarum. In this study, 28 strains belonging to the E. gallinarum/casseliflavus group isolated from cloacal swabs from laying hens were screened for the presence of vanC1. As confirmed by species-specific multiplex PCR, 11 vanC1-positive strains were identified as E. gallinarum. Surprisingly, one yellow pigmented strain, verified as E. casseliflavus by species-specific multiplex PCR, was also vanC1 positive; vanXYc and vanT were additionally detectable in this strain. To our knowledge, this is the first report of vanC1, vanXYc, and vanT in E. casseliflavus. The minimum inhibitory concentration of vancomycin was 4 mg/L. Real-time reverse transcription-PCR revealed that none of the clustered genes was expressed in this strain. Even if the genes seem not to be active, there is a certain risk that they will be transferred to other bacteria where they might be functionally expressed. Therefore, it may be advisable to expand the search for vanC1, vanXYc, and vanT from E. gallinarum to other (enterococcal) species. This study confirms that enterococci live up to their name as being reservoir bacteria and should therefore always be closely monitored.

Asperger through the Looking Glass: An Exploratory Study of Self-Understanding in People with Asperger's Syndrome

ERIC Educational Resources Information Center

Jackson, Paul; Skirrow, Paul; Hare, Dougal Julian

2012-01-01

Hobson (Autism and the development of mind. Lawrence Erlbaum, Hove, UK "1993") has proposed that the cognitive and linguistic disabilities that characterise autism result from abnormalities in inter-subjective engagement during infancy, which in turn results in impaired reflective self-awareness. The aim of the present study was to test Hobson's…

Sleeping with the Elephant: A Canadian Strategic Culture

DTIC Science & Technology

2016-05-26

Howard Coombs and Laurence M. Hickey (Kingston: Canadian Defence Academy Press, 2005), 273. 2 Joseph F. Fletcher, Heather Bastedo and Jennifer Hove...that would bound the Soviet decision making process in a crisis .”12 One basic concept of the Cold War, and...ideas, conditioned emotional responses, and patterns of habitual behavior that members of a national strategic community have acquired through

Get up, Stand up

ERIC Educational Resources Information Center

Melia, Ed

2009-01-01

Ignorance about dyslexia meant a miserable school experience for Barrie Hughes. He was in his 50s when he found the courage to stand up in front of a classroom of learners and admit he couldn't read. Barrie, who is now 59 and works for the parks department of Brighton and Hove Council, only began to learn how to read words in the last three years…

Who Do We Deploy for Psychological Operations: A Function Profile for TPT Members

DTIC Science & Technology

2008-01-01

doet onderzoek om de ontwikkeling v’an PSYOPS in Nederland te ondersteunen. Een eerste stap, in het goed voorbereiden en uitvoeren van PSYOPS is het...bezit. De focus van het huidige project ligt op de selectiemethode van mensen die PSYOPS functies gaan vervullen. Naast Nederland zijn er ook andere NAVO...deze interviews kwam naar voren dat verschillende landen kampen met dezelfde problemen als Nederland wat betreft de selectie van het PSYOPS personeel

REMOTE LAND MINE(FIELD) DETECTION. An Overview of Techniques (DETECTIE VAN LANDMIJNEN EN MIJNENVELDEN OP AFSTAND. Een Overzicht van de technieken),

DTIC Science & Technology

1994-09-01

titel DETECTIE VAN LANDMIJNEN EN MIJNENVELDEN OP AFSTAND, een overzicht van de technieken auteur (s) Drs. J.S. Groot, Ir. Y.H.L. Janssen datum september...functions based on set theory . The fundamental theory is developed in the sixties. This theory was applicable to binary images (black-and-white images...held at TNO-FEL. Various subjects related to fusion techniques: Dempster Shafer theory , Bayesian inference, Kalman filtering, fuzzy logic. [A15], [B4

Biochemical and Genetic Characterization of the vanC-2 Vancomycin Resistance Gene Cluster of Enterococcus casseliflavus ATCC 25788

PubMed Central

Dutta, Ireena; Reynolds, Peter E.

2002-01-01

The vanC-2 cluster of Enterococcus casseliflavus ATCC 25788 consisted of five genes (vanC-2, vanXYC-2, vanTC-2, vanRC-2, and vanSC-2) and shared the same organization as the vanC cluster of E. gallinarum BM4174. The proteins encoded by these genes displayed a high degree of amino acid identity to the proteins encoded within the vanC gene cluster. The putative d,d-dipeptidase-d,d-carboxypeptidase, VanXYC-2, exhibited 81% amino acid identity to VanXYC, and VanTC-2 displayed 65% amino acid identity to the serine racemase, VanT. VanRC-2 and VanSC-2 displayed high degrees of identity to VanRC and VanSC, respectively, and contained the conserved residues identified as important to their function as a response regulator and histidine kinase, respectively. Resistance to vancomycin was expressed inducibly in E. casseliflavus ATCC 25788 and required an extended period of induction. Analysis of peptidoglycan precursors revealed that UDP-N-acetylmuramyl-l-Ala-δ-d-Glu-l-Lys-d-Ala-d-Ser could not be detected until several hours after the addition of vancomycin, and its appearance coincided with the resumption of growth. The introduction of additional copies of the vanTC-2 gene, encoding a putative serine racemase, and the presence of supplementary d-serine in the growth medium both significantly reduced the period before growth resumed after addition of vancomycin. This suggested that the availability of d-serine plays an important role in the induction process. PMID:12234834

OMEGACAM and Gravitational Lensing

NASA Astrophysics Data System (ADS)

Christen, Fabrice Frédéric Thiébaut

2007-04-01

Het proefschrift van Fabrice Christen gaat over de ontwikkeling van nieuwe methoden voor het corrigeren van (digitale) foto's van melkwegstelsels. Met deze methoden kunnen de beelden uit het heelal beter worden geanalyseerd. Het eerste gedeelte is gewijd aan het werk dat bij ESO is uitgevoerd aan de CCD's van de OmegaCAM camera, het enige instrument van de VST. OmegaCAM is een optische groothoekcamera met een beeldveld van een vierkante graad, opgebouwd uit een mozaiek van 8 bij 4 CCD's. Van elk onderdeel moeten alle kenmerken volledig bekend zijn voordat het in het CCD mozaiek geplaatst kan worden. In het tweede deel van dit proefschrift wordt de ontwikkeling van een nieuwe methode voor het corrigeren van de ``point-spread function'' (PSF) en schatten van de ellipticiteit van de melkwegstelsels besproken. De nieuwe techniek wordt getest en vergeleken met een door sterrenkundigen algemeen gebruikte methode in het veld van zwaartekrachtslenzen, de Kaiser, Squire en Broadhurst (KSB) methode. De nieuwe methode, gebaseerd op shapelet ontleding (vergelijkbaar met wavelet ontleding), gaat verder, en is sneller en theoretisch preciezer dan de KSB methode. Door gebruik te maken van de gecorrigeerde ellipticiteit, kunnen we een statistische analyse uitvoeren om er een kosmisch vervormingssignaal uit te halen. De licht vervormde beelden van de melkwegstelsels bewij zen dat de niet-homogene massaverdeling op megaparsec-schaal voornamelijk bestaat uit grote hoeveelheden donkere materie. Verder vergelijken we de schattingen van de ellipticiteit van de shapelet en KSB methode. Bovendien voeren we ook nog een melkwegstelsel-melkwegstelsel lens analyse uit op de 50 VLT Fors1 afbeeldingen en slagen we erin de belangrijkste eigenschappen van de halo's van de stelsels, die zich op een afstand van een- tot tweeduizend megaparsec (1 parsec = 3,26 lichtjaar = 3,085 x 10^16 meter) bevinden, te bepalen door gebruik te maken van twee modellen van melkwegstelselhalo's. Vergeleken met andere overzichtsmetingen vinden we vergelijkbare resultaten.

Biochemical and genetic characterization of the vanC-2 vancomycin resistance gene cluster of Enterococcus casseliflavus ATCC 25788.

PubMed

Dutta, Ireena; Reynolds, Peter E

2002-10-01

The vanC-2 cluster of Enterococcus casseliflavus ATCC 25788 consisted of five genes (vanC-2, vanXY(C-2), vanT(C-2), vanR(C-2), and vanS(C-2)) and shared the same organization as the vanC cluster of E. gallinarum BM4174. The proteins encoded by these genes displayed a high degree of amino acid identity to the proteins encoded within the vanC gene cluster. The putative D,D-dipeptidase-D,D-carboxypeptidase, VanXY(C-2), exhibited 81% amino acid identity to VanXY(C), and VanT(C-2) displayed 65% amino acid identity to the serine racemase, VanT. VanR(C-2) and VanS(C-2) displayed high degrees of identity to VanR(C) and VanS(C), respectively, and contained the conserved residues identified as important to their function as a response regulator and histidine kinase, respectively. Resistance to vancomycin was expressed inducibly in E. casseliflavus ATCC 25788 and required an extended period of induction. Analysis of peptidoglycan precursors revealed that UDP-N-acetylmuramyl-L-Ala-delta-D-Glu-L-Lys-D-Ala-D-Ser could not be detected until several hours after the addition of vancomycin, and its appearance coincided with the resumption of growth. The introduction of additional copies of the vanT(C-2) gene, encoding a putative serine racemase, and the presence of supplementary D-serine in the growth medium both significantly reduced the period before growth resumed after addition of vancomycin. This suggested that the availability of D-serine plays an important role in the induction process.

Structural and Functional Adaptation of Vancomycin Resistance VanT Serine Racemases

PubMed Central

Meziane-Cherif, Djalal; Stogios, Peter J.; Evdokimova, Elena; Egorova, Olga

2015-01-01

ABSTRACT Vancomycin resistance in Gram-positive bacteria results from the replacement of the d-alanyl–d-alanine target of peptidoglycan precursors with d-alanyl–d-lactate or d-alanyl–d-serine (d-Ala-d-Ser), to which vancomycin has low binding affinity. VanT is one of the proteins required for the production of d-Ala-d-Ser-terminating precursors by converting l-Ser to d-Ser. VanT is composed of two domains, an N-terminal membrane-bound domain, likely involved in l-Ser uptake, and a C-terminal cytoplasmic catalytic domain which is related to bacterial alanine racemases. To gain insight into the molecular function of VanT, the crystal structure of the catalytic domain of VanTG from VanG-type resistant Enterococcus faecalis BM4518 was determined. The structure showed significant similarity to type III pyridoxal 5′-phosphate (PLP)-dependent alanine racemases, which are essential for peptidoglycan synthesis. Comparative structural analysis between VanTG and alanine racemases as well as site-directed mutagenesis identified three specific active site positions centered around Asn696 which are responsible for the l-amino acid specificity. This analysis also suggested that VanT racemases evolved from regular alanine racemases by acquiring additional selectivity toward serine while preserving that for alanine. The 4-fold-lower relative catalytic efficiency of VanTG against l-Ser versus l-Ala implied that this enzyme relies on its membrane-bound domain for l-Ser transport to increase the overall rate of d-Ser production. These findings illustrate how vancomycin pressure selected for molecular adaptation of a housekeeping enzyme to a bifunctional enzyme to allow for peptidoglycan remodeling, a strategy increasingly observed in antibiotic-resistant bacteria. PMID:26265719

Structural and functional adaptation of vancomycin resistance VanT serine racemases

DOE PAGES

Meziane-Cherif, Djalal; Stogios, Peter J.; Evdokimova, Elena; ...

2015-08-11

Vancomycin resistance in Gram-positive bacteria results from the replacement of the D-alanyl–D-alanine target of peptidoglycan precursors with D-alanyl–D-lactate or D-alanyl–D-serine (D-Ala-D-Ser), to which vancomycin has low binding affinity. VanT is one of the proteins required for the production of D-Ala-D-Ser-terminating precursors by converting L-Ser to D-Ser. VanT is composed of two domains, an N-terminal membrane-bound domain, likely involved in L-Ser uptake, and a C-terminal cytoplasmic catalytic domain which is related to bacterial alanine racemases. To gain insight into the molecular function of VanT, the crystal structure of the catalytic domain of VanT G from VanG-type resistant Enterococcus faecalis BM4518more » was determined. The structure showed significant similarity to type III pyridoxal 5'-phosphate (PLP)-dependent alanine racemases, which are essential for peptidoglycan synthesis. Comparative structural analysis between VanT G and alanine racemases as well as site-directed mutagenesis identified three specific active site positions centered around Asn 696 which are responsible for theL-amino acid specificity. This analysis also suggested that VanT racemases evolved from regular alanine racemases by acquiring additional selectivity toward serine while preserving that for alanine. The 4-fold-lower relative catalytic efficiency of VanT G against L-Ser versus L-Ala implied that this enzyme relies on its membrane-bound domain for L-Ser transport to increase the overall rate of D-Ser production. These findings illustrate how vancomycin pressure selected for molecular adaptation of a housekeeping enzyme to a bifunctional enzyme to allow for peptidoglycan remodeling, a strategy increasingly observed in antibiotic-resistant bacteria.« less

Genomic and expression analysis of the vanG-like gene cluster of Clostridium difficile.

PubMed

Peltier, Johann; Courtin, Pascal; El Meouche, Imane; Catel-Ferreira, Manuella; Chapot-Chartier, Marie-Pierre; Lemée, Ludovic; Pons, Jean-Louis

2013-07-01

Primary antibiotic treatment of Clostridium difficile intestinal diseases requires metronidazole or vancomycin therapy. A cluster of genes homologous to enterococcal glycopeptides resistance vanG genes was found in the genome of C. difficile 630, although this strain remains sensitive to vancomycin. This vanG-like gene cluster was found to consist of five ORFs: the regulatory region consisting of vanR and vanS and the effector region consisting of vanG, vanXY and vanT. We found that 57 out of 83 C. difficile strains, representative of the main lineages of the species, harbour this vanG-like cluster. The cluster is expressed as an operon and, when present, is found at the same genomic location in all strains. The vanG, vanXY and vanT homologues in C. difficile 630 are co-transcribed and expressed to a low level throughout the growth phases in the absence of vancomycin. Conversely, the expression of these genes is strongly induced in the presence of subinhibitory concentrations of vancomycin, indicating that the vanG-like operon is functional at the transcriptional level in C. difficile. Hydrophilic interaction liquid chromatography (HILIC-HPLC) and MS analysis of cytoplasmic peptidoglycan precursors of C. difficile 630 grown without vancomycin revealed the exclusive presence of a UDP-MurNAc-pentapeptide with an alanine at the C terminus. UDP-MurNAc-pentapeptide [d-Ala] was also the only peptidoglycan precursor detected in C. difficile grown in the presence of vancomycin, corroborating the lack of vancomycin resistance. Peptidoglycan structures of a vanG-like mutant strain and of a strain lacking the vanG-like cluster did not differ from the C. difficile 630 strain, indicating that the vanG-like cluster also has no impact on cell-wall composition.

Discipline in Organizations: A Field Study.

DTIC Science & Technology

1982-09-01

with the job and supervisor? In this study we will also investigate discipline from an attributional perspective. Mitchell, Green , & Wood (I%1) hove...representing two major d mr nm stability and locus of control. Mitchell, Green , & Wood (1980 and Green & Mitchell (I0) preent a discussion of the kinds...Attributions to external causes prompt the leader to focus on changing the situation. In addition, Mitchell, Green , & Wood (1981) indicate that if the

Linear-response time-dependent density-functional theory with pairing fields.

PubMed

Peng, Degao; van Aggelen, Helen; Yang, Yang; Yang, Weitao

2014-05-14

Recent development in particle-particle random phase approximation (pp-RPA) broadens the perspective on ground state correlation energies [H. van Aggelen, Y. Yang, and W. Yang, Phys. Rev. A 88, 030501 (2013), Y. Yang, H. van Aggelen, S. N. Steinmann, D. Peng, and W. Yang, J. Chem. Phys. 139, 174110 (2013); D. Peng, S. N. Steinmann, H. van Aggelen, and W. Yang, J. Chem. Phys. 139, 104112 (2013)] and N ± 2 excitation energies [Y. Yang, H. van Aggelen, and W. Yang, J. Chem. Phys. 139, 224105 (2013)]. So far Hartree-Fock and approximated density-functional orbitals have been utilized to evaluate the pp-RPA equation. In this paper, to further explore the fundamentals and the potential use of pairing matrix dependent functionals, we present the linear-response time-dependent density-functional theory with pairing fields with both adiabatic and frequency-dependent kernels. This theory is related to the density-functional theory and time-dependent density-functional theory for superconductors, but is applied to normal non-superconducting systems for our purpose. Due to the lack of the proof of the one-to-one mapping between the pairing matrix and the pairing field for time-dependent systems, the linear-response theory is established based on the representability assumption of the pairing matrix. The linear response theory justifies the use of approximated density-functionals in the pp-RPA equation. This work sets the fundamentals for future density-functional development to enhance the description of ground state correlation energies and N ± 2 excitation energies.

Density relaxation and particle motion characteristics in a non-ionic deep eutectic solvent (acetamide + urea): time-resolved fluorescence measurements and all-atom molecular dynamics simulations.

PubMed

Das, Anuradha; Das, Suman; Biswas, Ranjit

2015-01-21

Temperature dependent relaxation dynamics, particle motion characteristics, and heterogeneity aspects of deep eutectic solvents (DESs) made of acetamide (CH3CONH2) and urea (NH2CONH2) have been investigated by employing time-resolved fluorescence measurements and all-atom molecular dynamics simulations. Three different compositions (f) for the mixture [fCH3CONH2 + (1 - f)NH2CONH2] have been studied in a temperature range of 328-353 K which is ∼120-145 K above the measured glass transition temperatures (∼207 K) of these DESs but much lower than the individual melting temperature of either of the constituents. Steady state fluorescence emission measurements using probe solutes with sharply different lifetimes do not indicate any dependence on excitation wavelength in these metastable molten systems. Time-resolved fluorescence anisotropy measurements reveal near-hydrodynamic coupling between medium viscosity and rotation of a dissolved dipolar solute. Stokes shift dynamics have been found to be too fast to be detected by the time-resolution (∼70 ps) employed, suggesting extremely rapid medium polarization relaxation. All-atom simulations reveal Gaussian distribution for particle displacements and van Hove correlations, and significant overlap between non-Gaussian (α2) and new non-Gaussian (γ) heterogeneity parameters. In addition, no stretched exponential relaxations have been detected in the simulated wavenumber dependent acetamide dynamic structure factors. All these results are in sharp contrast to earlier observations for ionic deep eutectics with acetamide [Guchhait et al., J. Chem. Phys. 140, 104514 (2014)] and suggest a fundamental difference in interaction and dynamics between ionic and non-ionic deep eutectic solvent systems.

Density relaxation and particle motion characteristics in a non-ionic deep eutectic solvent (acetamide + urea): Time-resolved fluorescence measurements and all-atom molecular dynamics simulations

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

Das, Anuradha; Das, Suman; Biswas, Ranjit, E-mail: ranjit@bose.res.in

2015-01-21

Temperature dependent relaxation dynamics, particle motion characteristics, and heterogeneity aspects of deep eutectic solvents (DESs) made of acetamide (CH{sub 3}CONH{sub 2}) and urea (NH{sub 2}CONH{sub 2}) have been investigated by employing time-resolved fluorescence measurements and all-atom molecular dynamics simulations. Three different compositions (f) for the mixture [fCH{sub 3}CONH{sub 2} + (1 − f)NH{sub 2}CONH{sub 2}] have been studied in a temperature range of 328-353 K which is ∼120-145 K above the measured glass transition temperatures (∼207 K) of these DESs but much lower than the individual melting temperature of either of the constituents. Steady state fluorescence emission measurements using probemore » solutes with sharply different lifetimes do not indicate any dependence on excitation wavelength in these metastable molten systems. Time-resolved fluorescence anisotropy measurements reveal near-hydrodynamic coupling between medium viscosity and rotation of a dissolved dipolar solute. Stokes shift dynamics have been found to be too fast to be detected by the time-resolution (∼70 ps) employed, suggesting extremely rapid medium polarization relaxation. All-atom simulations reveal Gaussian distribution for particle displacements and van Hove correlations, and significant overlap between non-Gaussian (α{sub 2}) and new non-Gaussian (γ) heterogeneity parameters. In addition, no stretched exponential relaxations have been detected in the simulated wavenumber dependent acetamide dynamic structure factors. All these results are in sharp contrast to earlier observations for ionic deep eutectics with acetamide [Guchhait et al., J. Chem. Phys. 140, 104514 (2014)] and suggest a fundamental difference in interaction and dynamics between ionic and non-ionic deep eutectic solvent systems.« less

Spectroscopic properties and STM images of carbon nanotubes

NASA Astrophysics Data System (ADS)

Rubio, A.

We present a theoretical study of the role of the local environment in the electronic properties of carbon nanotubes: isolated single- and multi-wall nanotubes, nanotube ropes, tubes supported on gold and cut to finite length. Interaction with the substrate or with other tubes does not alter the scanning tunneling microscopy patterns (STM) observed for isolated tubes. A finite-length nanotube shows standing-wave patterns that can be completely characterized by a set of four different three-dimensional shapes. These patterns are understood in terms of a simple π-electron tight-binding (TB) model. STM-topographic images of topological defects ani (pentagon/heptagon pair) and tube caps have also been studied. In both cases the image obtained depends on the sign of the applied voltage and can be described in terms of the previous catalog of STM images (interference between electronic waves scattered by the defect). We have also computed the electronic density of states for isolated tubes with different chiralities and radii, confirming a correlation between the peak structure in the DOS and nanotube diameter. However, the metallic plateau in the DOS also depends on the nanotube chirality. Furthermore the conduction an valence band structures are not fully symmetrical to one another. This anisotropy shows up in the DOS and indicates the limitations of the π-TB model in describing spectroscopic data. In contrast to STM images, here the interaction with the substrate does modify the energy levels of the nanotube. We observe opening of small pseudogaps around the Fermi level and broadening of the sharp van Hove singularities of the isolated single-walled nanotubes that can be used to extract useful information about the tube structure and bonding. The combination of STM and spectroscopic studies provides a new way to address the electronic and structural properties of carbon and composite nanotubes.

Density relaxation and particle motion characteristics in a non-ionic deep eutectic solvent (acetamide + urea): Time-resolved fluorescence measurements and all-atom molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Das, Anuradha; Das, Suman; Biswas, Ranjit

2015-01-01

Temperature dependent relaxation dynamics, particle motion characteristics, and heterogeneity aspects of deep eutectic solvents (DESs) made of acetamide (CH3CONH2) and urea (NH2CONH2) have been investigated by employing time-resolved fluorescence measurements and all-atom molecular dynamics simulations. Three different compositions (f) for the mixture [fCH3CONH2 + (1 - f)NH2CONH2] have been studied in a temperature range of 328-353 K which is ˜120-145 K above the measured glass transition temperatures (˜207 K) of these DESs but much lower than the individual melting temperature of either of the constituents. Steady state fluorescence emission measurements using probe solutes with sharply different lifetimes do not indicate any dependence on excitation wavelength in these metastable molten systems. Time-resolved fluorescence anisotropy measurements reveal near-hydrodynamic coupling between medium viscosity and rotation of a dissolved dipolar solute. Stokes shift dynamics have been found to be too fast to be detected by the time-resolution (˜70 ps) employed, suggesting extremely rapid medium polarization relaxation. All-atom simulations reveal Gaussian distribution for particle displacements and van Hove correlations, and significant overlap between non-Gaussian (α2) and new non-Gaussian (γ) heterogeneity parameters. In addition, no stretched exponential relaxations have been detected in the simulated wavenumber dependent acetamide dynamic structure factors. All these results are in sharp contrast to earlier observations for ionic deep eutectics with acetamide [Guchhait et al., J. Chem. Phys. 140, 104514 (2014)] and suggest a fundamental difference in interaction and dynamics between ionic and non-ionic deep eutectic solvent systems.

van der Waals forces in density functional theory: a review of the vdW-DF method.

PubMed

Berland, Kristian; Cooper, Valentino R; Lee, Kyuho; Schröder, Elsebeth; Thonhauser, T; Hyldgaard, Per; Lundqvist, Bengt I

2015-06-01

A density functional theory (DFT) that accounts for van der Waals (vdW) interactions in condensed matter, materials physics, chemistry, and biology is reviewed. The insights that led to the construction of the Rutgers-Chalmers van der Waals density functional (vdW-DF) are presented with the aim of giving a historical perspective, while also emphasizing more recent efforts which have sought to improve its accuracy. In addition to technical details, we discuss a range of recent applications that illustrate the necessity of including dispersion interactions in DFT. This review highlights the value of the vdW-DF method as a general-purpose method, not only for dispersion bound systems, but also in densely packed systems where these types of interactions are traditionally thought to be negligible.

Temperature-Dependent and Gate-Tunable Rectification in a Black Phosphorus/WS2 van der Waals Heterojunction Diode.

PubMed

Dastgeer, Ghulam; Khan, Muhammad Farooq; Nazir, Ghazanfar; Afzal, Amir Muhammad; Aftab, Sikandar; Naqvi, Bilal Abbas; Cha, Janghwan; Min, Kyung-Ah; Jamil, Yasir; Jung, Jongwan; Hong, Suklyun; Eom, Jonghwa

2018-04-18

Heterostructures comprising two-dimensional (2D) semiconductors fabricated by individual stacking exhibit interesting characteristics owing to their 2D nature and atomically sharp interface. As an emerging 2D material, black phosphorus (BP) nanosheets have drawn much attention because of their small band gap semiconductor characteristics along with high mobility. Stacking structures composed of p-type BP and n-type transition metal dichalcogenides can produce an atomically sharp interface with van der Waals interaction which leads to p-n diode functionality. In this study, for the first time, we fabricated a heterojunction p-n diode composed of BP and WS 2 . The rectification effects are examined for monolayer, bilayer, trilayer, and multilayer WS 2 flakes in our BP/WS 2 van der Waals heterojunction diodes and also verified by density function theory calculations. We report superior functionalities as compared to other van der Waals heterojunction, such as efficient gate-dependent static rectification of 2.6 × 10 4 , temperature dependence, thickness dependence of rectification, and ideality factor of the device. The temperature dependence of Zener breakdown voltage and avalanche breakdown voltage were analyzed in the same device. Additionally, superior optoelectronic characteristics such as photoresponsivity of 500 mA/W and external quantum efficiency of 103% are achieved in the BP/WS 2 van der Waals p-n diode, which is unprecedented for BP/transition metal dichalcogenides heterostructures. The BP/WS 2 van der Waals p-n diodes have a profound potential to fabricate rectifiers, solar cells, and photovoltaic diodes in 2D semiconductor electronics and optoelectronics.

A simplified implementation of van der Waals density functionals for first-principles molecular dynamics applications

NASA Astrophysics Data System (ADS)

Wu, Jun; Gygi, François

2012-06-01

We present a simplified implementation of the non-local van der Waals correlation functional introduced by Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)] and reformulated by Román-Pérez et al. [Phys. Rev. Lett. 103, 096102 (2009)]. The proposed numerical approach removes the logarithmic singularity of the kernel function. Complete expressions of the self-consistent correlation potential and of the stress tensor are given. Combined with various choices of exchange functionals, five versions of van der Waals density functionals are implemented. Applications to the computation of the interaction energy of the benzene-water complex and to the computation of the equilibrium cell parameters of the benzene crystal are presented. As an example of crystal structure calculation involving a mixture of hydrogen bonding and dispersion interactions, we compute the equilibrium structure of two polymorphs of aspirin (2-acetoxybenzoic acid, C9H8O4) in the P21/c monoclinic structure.

Patterns and Controls of Nutrient Concentrations in a Southeastern United States Tidal Creek

DTIC Science & Technology

2013-09-01

which the Duplm’s salinity was controlled solely by mixing between Altamaha River and Atlantic Ocean water . Marine end-membei composition was...ix’iiirrint; within the water - shed must hove been responsible. SEDIMENT AND WATER COLUMN MICROBIAL PROCESSES There was a great deal ot...subsequent processes transform these nutrients in the land-ocean transition zone. Here, we describe spatial and temporal patterns in surface water

"You Cannot Talk with All of the Strangers in a Pub": A Longitudinal Case Study of International Postgraduate Students' Social Ties at a British University

ERIC Educational Resources Information Center

Schartner, Alina

2015-01-01

The formation of social ties is a major factor in the international student experience (Ramsay et al. in High Educ 54(2):247-265, 2007), influencing student wellbeing and adjustment to the new academic and sociocultural environment (Ward et al. in The psychology of culture shock. Routledge, Hove, 2001). Although a significant body of research in…

Charles Darwin and the 1835 earthquake at Concepcion, Chile

USGS Publications Warehouse

Spall, H.

1981-01-01

On a stormy night in October 1836, H.M.S Beagle hove to and dropped anchor at Falmouth, a remote harbor in southwest England. Charles Darwin, the ship's naturalist, came ashore to take the mail coach to Shrewsbury. This was inauspicious end to an epic 5-year voyage around the coast of South America, the results of which were to have a tumultuous impact on scientific thought that has lasted to this day. 

Explicit Building-Block Multiobjective Genetic Algorithms: Theory, Analysis, and Development

DTIC Science & Technology

2003-03-01

Member Date Dr. (Maj) David A. Van Veldhuizen Committee Member Date Dr. Richard F. Deckro Dean’s Representative Date Accepted: Robert A. Calico, Jr...results in increased throughput and vice-versa. Van Veldhuizen validated the concept that BBs exist and are useful in the multiob- jective domain [184...extended to multiobjective functions. Van Veldhuizen states that BBs are not handled differently by MOEAs as compared to EAs. Even though an MOEA

van der Waals forces in density functional theory: a review of the vdW-DF method

DOE PAGES

Berland, Kristian; Cooper, Valentino R.; Lee, Kyuho; ...

2015-05-15

We review a density functional theory (DFT) that accounts for van der Waals (vdW) interactions in condensed matter, materials physics, chemistry, and biology. The insights that led to the construction of the Rutgers–Chalmers van der Waals density functional (vdW-DF) are presented with the aim of giving a historical perspective, while also emphasizing more recent efforts which have sought to improve its accuracy. In addition to technical details, we discuss a range of recent applications that illustrate the necessity of including dispersion interactions in DFT. This review highlights the value of the vdW-DF method as a general-purpose method, not only formore » dispersion bound systems, but also in densely packed systems where these types of interactions are traditionally thought to be negligible.« less

Van der Waals equation of state revisited: importance of the dispersion correction.

PubMed

de Visser, Sam P

2011-04-28

One of the most basic equations of state describing nonideal gases and liquids is the van der Waals equation of state, and as a consequence, it is generally taught in most first year undergraduate chemistry courses. In this work, we show that the constants a and b in the van der Waals equation of state are linearly proportional to the polarizability volume of the molecules in a gas or liquid. Using this information, a new thermodynamic one-parameter equation of state is derived that contains experimentally measurable variables and physics constants only. This is the first equation of state apart from the Ideal Gas Law that contains experimentally measurable variables and physics constants only, and as such, it may be a very useful and practical equation for the description of dilute gases and liquids. The modified van der Waals equation of state describes pV as the sum of repulsive and attractive intermolecular interaction energies that are represented by an exponential repulsion function between the electron clouds of the molecules and a London dispersion component, respectively. The newly derived equation of state is tested against experimental data for several gas and liquid examples, and the agreement is satisfactory. The description of the equation of state as a one-parameter function also has implications on other thermodynamic functions, such as critical parameters, virial coefficients, and isothermal compressibilities. Using our modified van der Waals equation of state, we show that all of these properties are a function of the molecular polarizability volume. Correlations of experimental data confirm the derived proportionalities.

Goal-Oriented Probability Density Function Methods for Uncertainty Quantification

DTIC Science & Technology

2015-12-11

approximations or data-driven approaches. We investigated the accuracy of analytical tech- niques based Kubo -Van Kampen operator cumulant expansions for...analytical techniques based Kubo -Van Kampen operator cumulant expansions for Langevin equations driven by fractional Brownian motion and other noises

U.S. Army Code of Conduct Training: Let the POWs Tell Their Stories

DTIC Science & Technology

1976-06-11

Denton on proposed changes to the Code or Conduct.1 Unfortunately, this elective has been discontinued. STUDY ORGANIZATION. In order to recommend...decisions iade by- fermer POWs. It would be a collection of brief case studies of the dilemwa that Mei hove faced. These case studiesweould provide...interrogation response. * "An Army study on Korean War PO~s estimated that 97% of the reportiated ’POWs were interrogated and 91% of these PONs wrote

Air National Guard Women’s Sleep Health Study

DTIC Science & Technology

2017-04-23

presented at/publi shed to TSNRP Military Women’s Health RIG (Research Interest Group) April meeting via Teleconference in accordance with MDWI 41-1...Graduate Health Sciences Education student and your depa11ment has told you they cannot fund your publication, the 59th C linical Research Divis ion...sleep (number of hours and adequacy of those hours) con be considered port of overall health and well-being. . • Sleep disruptions hove been linked

DdlN from Vancomycin-Producing Amycolatopsis orientalis C329.2 Is a VanA Homologue with d-Alanyl-d-Lactate Ligase Activity

PubMed Central

Marshall, C. Gary; Wright, Gerard D.

1998-01-01

Vancomycin-resistant enterococci acquire high-level resistance to glycopeptide antibiotics through the synthesis of peptidoglycan terminating in d-alanyl-d-lactate. A key enzyme in this process is a d-alanyl-d-alanine ligase homologue, VanA or VanB, which preferentially catalyzes the synthesis of the depsipeptide d-alanyl-d-lactate. We report the overexpression, purification, and enzymatic characterization of DdlN, a VanA and VanB homologue encoded by a gene of the vancomycin-producing organism Amycolatopsis orientalis C329.2. Evaluation of kinetic parameters for the synthesis of peptides and depsipeptides revealed a close relationship between VanA and DdlN in that depsipeptide formation was kinetically preferred at physiologic pH; however, the DdlN enzyme demonstrated a narrower substrate specificity and commensurately increased affinity for d-lactate in the C-terminal position over VanA. The results of these functional experiments also reinforce the results of previous studies that demonstrated that glycopeptide resistance enzymes from glycopeptide-producing bacteria are potential sources of resistance enzymes in clinically relevant bacteria. PMID:9791137

Van der Waals interactions and the limits of isolated atom models at interfaces

PubMed Central

Kawai, Shigeki; Foster, Adam S.; Björkman, Torbjörn; Nowakowska, Sylwia; Björk, Jonas; Canova, Filippo Federici; Gade, Lutz H.; Jung, Thomas A.; Meyer, Ernst

2016-01-01

Van der Waals forces are among the weakest, yet most decisive interactions governing condensation and aggregation processes and the phase behaviour of atomic and molecular matter. Understanding the resulting structural motifs and patterns has become increasingly important in studies of the nanoscale regime. Here we measure the paradigmatic van der Waals interactions represented by the noble gas atom pairs Ar–Xe, Kr–Xe and Xe–Xe with a Xe-functionalized tip of an atomic force microscope at low temperature. Individual rare gas atoms were fixed at node sites of a surface-confined two-dimensional metal–organic framework. We found that the magnitude of the measured force increased with the atomic radius, yet detailed simulation by density functional theory revealed that the adsorption induced charge redistribution strengthened the van der Waals forces by a factor of up to two, thus demonstrating the limits of a purely atomic description of the interaction in these representative systems. PMID:27174162

Eindrapportage doelfinancieringsgrogramma V910 Munitie: functionering, veiligheid en milieu (Final Report of Program V910 Munition: Functioning, Safety and Environmental Aspects)

DTIC Science & Technology

2005-09-01

kEuro. De doeistellingen van ditprogranxnu zijn in der tijd ais volgt ornscbreven. Defensiedoelstelling Het prograruma beeft tot doe] de Kennis Kunde en...typeklassificatie en kwalificatieprocedure in Nederland is achterhaald; genoemde organisatie en functionarissen bijvoorbeeld dienen bij de tijd te...voorzien is van een kunststof coating waaraan de te analyseren stof adsorbeert. Deze vezel wordt vervolgens gedurende enige tijd in contact gebracht

Holographic Van der Waals phase transition of the higher-dimensional electrically charged hairy black hole

NASA Astrophysics Data System (ADS)

Li, Hui-Ling; Feng, Zhong-Wen; Zu, Xiao-Tao

2018-01-01

With motivation by holography, employing black hole entropy, two-point connection function and entanglement entropy, we show that, for the higher-dimensional Anti-de Sitter charged hairy black hole in the fixed charged ensemble, a Van der Waals-like phase transition can be observed. Furthermore, based on the Maxwell equal-area construction, we check numerically the equal-area law for a first order phase transition in order to further characterize the Van der Waals-like phase transition.

A Polarimetric Extension of the van Cittert-Zernike Theorem for Use with Microwave Interferometers

NASA Technical Reports Server (NTRS)

Piepmeier, J. R.; Simon, N. K.

2004-01-01

The van Cittert-Zernike theorem describes the Fourier-transform relationship between an extended source and its visibility function. Developments in classical optics texts use scalar field formulations for the theorem. Here, we develop a polarimetric extension to the van Cittert-Zernike theorem with applications to passive microwave Earth remote sensing. The development provides insight into the mechanics of two-dimensional interferometric imaging, particularly the effects of polarization basis differences between the scene and the observer.

Ab-initio adsorption study of chitosan on functionalized graphene: critical role of van der Waals interactions.

PubMed

Rahman, R; Mazumdar, D

2012-03-01

We investigate the adsorption process of an organic biomolecule (chitosan) on epoxy-functionalized graphene using ab-initio density functional methods incorporating van-der-waals (vdW) interactions. The role of London dispersion force on the cohesive energy and conformal preference of the molecule is quantitatively elucidated. Functionalizing graphene with epoxy leads to weak hydrogen-bond interactions with chitosan. Binding energy values increase by over an order of magnitude after including vdW corrections, implying that dispersive interactions dominate the physisorption process. Conformal study show binding upto 30 kcal/mol when the molecule is oriented with the hydroxyl group approaching the functionalized graphene. Our study advances the promise of functionalized graphene for a variety of applications.

Critical lines for an unequal size of molecules in a binary gas-liquid mixture around the van Laar point using the combination of the Tompa model and the van der Waals equation.

PubMed

Gençaslan, Mustafa; Keskin, Mustafa

2012-02-14

We combine the modified Tompa model with the van der Waals equation to study critical lines for an unequal size of molecules in a binary gas-liquid mixture around the van Laar point. The van Laar point is coined by Meijer and it is the only point at which the mathematical double point curve is stable. It is the intersection of the tricritical point and the double critical end point. We calculate the critical lines as a function of χ(1) and χ(2), the density of type I molecules and the density of type II molecules for various values of the system parameters; hence the global phase diagrams are presented and discussed in the density-density plane. We also investigate the connectivity of critical lines at the van Laar point and its vicinity and discuss these connections according to the Scott and van Konynenburg classifications. It is also found that the critical lines and phase behavior are extremely sensitive to small modifications in the system parameters. © 2012 American Institute of Physics

Use of Two-Body Correlated Basis Functions with van der Waals Interaction to Study the Shape-Independent Approximation for a Large Number of Trapped Interacting Bosons

NASA Astrophysics Data System (ADS)

Lekala, M. L.; Chakrabarti, B.; Das, T. K.; Rampho, G. J.; Sofianos, S. A.; Adam, R. M.; Haldar, S. K.

2017-05-01

We study the ground-state and the low-lying excitations of a trapped Bose gas in an isotropic harmonic potential for very small (˜ 3) to very large (˜ 10^7) particle numbers. We use the two-body correlated basis functions and the shape-dependent van der Waals interaction in our many-body calculations. We present an exhaustive study of the effect of inter-atomic correlations and the accuracy of the mean-field equations considering a wide range of particle numbers. We calculate the ground-state energy and the one-body density for different values of the van der Waals parameter C6. We compare our results with those of the modified Gross-Pitaevskii results, the correlated Hartree hypernetted-chain equations (which also utilize the two-body correlated basis functions), as well as of the diffusion Monte Carlo for hard sphere interactions. We observe the effect of the attractive tail of the van der Waals potential in the calculations of the one-body density over the truly repulsive zero-range potential as used in the Gross-Pitaevskii equation and discuss the finite-size effects. We also present the low-lying collective excitations which are well described by a hydrodynamic model in the large particle limit.

Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions

NASA Astrophysics Data System (ADS)

Miceli, Giacomo; de Gironcoli, Stefano; Pasquarello, Alfredo

2015-01-01

We investigate the structural properties of liquid water at near ambient conditions using first-principles molecular dynamics simulations based on a semilocal density functional augmented with nonlocal van der Waals interactions. The adopted scheme offers the advantage of simulating liquid water at essentially the same computational cost of standard semilocal functionals. Applied to the water dimer and to ice Ih, we find that the hydrogen-bond energy is only slightly enhanced compared to a standard semilocal functional. We simulate liquid water through molecular dynamics in the NpH statistical ensemble allowing for fluctuations of the system density. The structure of the liquid departs from that found with a semilocal functional leading to more compact structural arrangements. This indicates that the directionality of the hydrogen-bond interaction has a diminished role as compared to the overall attractions, as expected when dispersion interactions are accounted for. This is substantiated through a detailed analysis comprising the study of the partial radial distribution functions, various local order indices, the hydrogen-bond network, and the selfdiffusion coefficient. The explicit treatment of the van der Waals interactions leads to an overall improved description of liquid water.

A Scalable Implementation of Van der Waals Density Functionals

NASA Astrophysics Data System (ADS)

Wu, Jun; Gygi, Francois

2010-03-01

Recently developed Van der Waals density functionals[1] offer the promise to account for weak intermolecular interactions that are not described accurately by local exchange-correlation density functionals. In spite of recent progress [2], the computational cost of such calculations remains high. We present a scalable parallel implementation of the functional proposed by Dion et al.[1]. The method is implemented in the Qbox first-principles simulation code (http://eslab.ucdavis.edu/software/qbox). Application to large molecular systems will be presented. [4pt] [1] M. Dion et al. Phys. Rev. Lett. 92, 246401 (2004).[0pt] [2] G. Roman-Perez and J. M. Soler, Phys. Rev. Lett. 103, 096102 (2009).

Observation of Chorus Waves by the Van Allen Probes: Dependence on Solar Wind Parameters and Scale Size

NASA Technical Reports Server (NTRS)

Aryan, Homayon; Sibeck, David; Balikhin, Michael; Agapitov, Oleksiy; Kletzing, Craig

2016-01-01

Highly energetic electrons in the Earths Van Allen radiation belts can cause serious damage to spacecraft electronic systems and affect the atmospheric composition if they precipitate into the upper atmosphere. Whistler mode chorus waves have attracted significant attention in recent decades for their crucial role in the acceleration and loss of energetic electrons that ultimately change the dynamics of the radiation belts. The distribution of these waves in the inner magnetosphere is commonly presented as a function of geomagnetic activity. However, geomagnetic indices are nonspecific parameters that are compiled from imperfectly covered ground based measurements. The present study uses wave data from the two Van Allen Probes to present the distribution of lower band chorus waves not only as functions of single geomagnetic index and solar wind parameters but also as functions of combined parameters. Also the current study takes advantage of the unique equatorial orbit of the Van Allen Probes to estimate the average scale size of chorus wave packets, during close separations between the two spacecraft, as a function of radial distance, magnetic latitude, and geomagnetic activity, respectively. Results show that the average scale size of chorus wave packets is approximately 13002300 km. The results also show that the inclusion of combined parameters can provide better representation of the chorus wave distributions in the inner magnetosphere and therefore can further improve our knowledge of the acceleration and loss of radiation belt electrons.

Structural and Functional Adaptation of Vancomycin Resistance VanT Serine Racemases.

PubMed

Meziane-Cherif, Djalal; Stogios, Peter J; Evdokimova, Elena; Egorova, Olga; Savchenko, Alexei; Courvalin, Patrice

2015-08-11

Vancomycin resistance in Gram-positive bacteria results from the replacement of the D-alanyl-D-alanine target of peptidoglycan precursors with D-alanyl-D-lactate or D-alanyl-D-serine (D-Ala-D-Ser), to which vancomycin has low binding affinity. VanT is one of the proteins required for the production of D-Ala-D-Ser-terminating precursors by converting L-Ser to D-Ser. VanT is composed of two domains, an N-terminal membrane-bound domain, likely involved in L-Ser uptake, and a C-terminal cytoplasmic catalytic domain which is related to bacterial alanine racemases. To gain insight into the molecular function of VanT, the crystal structure of the catalytic domain of VanTG from VanG-type resistant Enterococcus faecalis BM4518 was determined. The structure showed significant similarity to type III pyridoxal 5'-phosphate (PLP)-dependent alanine racemases, which are essential for peptidoglycan synthesis. Comparative structural analysis between VanTG and alanine racemases as well as site-directed mutagenesis identified three specific active site positions centered around Asn696 which are responsible for the L-amino acid specificity. This analysis also suggested that VanT racemases evolved from regular alanine racemases by acquiring additional selectivity toward serine while preserving that for alanine. The 4-fold-lower relative catalytic efficiency of VanTG against L-Ser versus L-Ala implied that this enzyme relies on its membrane-bound domain for L-Ser transport to increase the overall rate of d-Ser production. These findings illustrate how vancomycin pressure selected for molecular adaptation of a housekeeping enzyme to a bifunctional enzyme to allow for peptidoglycan remodeling, a strategy increasingly observed in antibiotic-resistant bacteria. Vancomycin is one of the drugs of last resort against Gram-positive antibiotic-resistant pathogens. However, bacteria have evolved a sophisticated mechanism which remodels the drug target, the D-alanine ending precursors in cell wall synthesis, into precursors terminating with D-lactate or D-serine, to which vancomycin has less affinity. D-Ser is synthesized by VanT serine racemase, which has two unusual characteristics: (i) it is one of the few serine racemases identified in bacteria and (ii) it contains a membrane-bound domain involved in L-Ser uptake. The structure of the catalytic domain of VanTG showed high similarity to alanine racemases, and we identified three specific active site substitutions responsible for L-Ser specificity. The data provide the molecular basis for VanT evolution to a bifunctional enzyme coordinating both transport and racemization. Our findings also illustrate the evolution of the essential alanine racemase into a vancomycin resistance enzyme in response to antibiotic pressure. Copyright © 2015 Meziane-Cherif et al.

Do apolipoprotein E genotype and educational attainment predict the rate of cognitive decline in normal aging? A 12-year follow-up of the Maastricht Aging Study.

PubMed

Van Gerven, Pascal W M; Van Boxtel, Martin P J; Ausems, Eleonora E B; Bekers, Otto; Jolles, Jelle

2012-07-01

We investigated suspected longitudinal interaction effects of apolipoprotein E (APOE) genotype and educational attainment on cognitive decline in normal aging. Our sample consisted of 571 healthy, nondemented adults aged between 49 and 82 years. Linear mixed-models analyses were performed with four measurement time points: baseline, 3-year, 6-year, and 12-year follow-up. Covariates included age at baseline, sex, and self-perceived physical and mental health. Dependent measures were global cognitive functioning (Mini-Mental State Examination; Folstein, Folstein, & McHugh, 1975), Stroop performance (Stroop Color-Word Test; Van der Elst, Van Boxtel, Van Breukelen, & Jolles, 2006a), set-shifting performance (Concept Shifting Test; Van der Elst, Van Boxtel, Van Breukelen, & Jolles, 2006b), cognitive speed (Letter-Digit Substitution Test; Van der Elst, Van Boxtel, Van Breukelen, & Jolles, 2006c), verbal learning (Verbal Learning Test: Sum of five trials; Van der Elst, Van Boxtel, Van Breukelen, & Jolles, 2005), and long-term memory (Verbal Learning Test: Delayed recall). We found only faint evidence that older, high-educated carriers of the APOE-ε4 allele (irrespective of zygosity) show a more pronounced decline than younger, low-educated carriers and noncarriers (irrespective of educational attainment). Moreover, this outcome was confined to concept-shifting performance and was especially observable between 6- and 12-year follow-ups. No protective effects of higher education were found on any of the six cognitive measures. We conclude that the combination of APOE-ε4 allele and high educational attainment may be a risk factor for accelerated cognitive decline in older age, as has been reported before, but only to a very limited extent. Moreover, we conclude that, within the cognitive reserve framework, education does not have significant protective power against age-related cognitive decline.

Hermite Functional Link Neural Network for Solving the Van der Pol-Duffing Oscillator Equation.

PubMed

Mall, Susmita; Chakraverty, S

2016-08-01

Hermite polynomial-based functional link artificial neural network (FLANN) is proposed here to solve the Van der Pol-Duffing oscillator equation. A single-layer hermite neural network (HeNN) model is used, where a hidden layer is replaced by expansion block of input pattern using Hermite orthogonal polynomials. A feedforward neural network model with the unsupervised error backpropagation principle is used for modifying the network parameters and minimizing the computed error function. The Van der Pol-Duffing and Duffing oscillator equations may not be solved exactly. Here, approximate solutions of these types of equations have been obtained by applying the HeNN model for the first time. Three mathematical example problems and two real-life application problems of Van der Pol-Duffing oscillator equation, extracting the features of early mechanical failure signal and weak signal detection problems, are solved using the proposed HeNN method. HeNN approximate solutions have been compared with results obtained by the well known Runge-Kutta method. Computed results are depicted in term of graphs. After training the HeNN model, we may use it as a black box to get numerical results at any arbitrary point in the domain. Thus, the proposed HeNN method is efficient. The results reveal that this method is reliable and can be applied to other nonlinear problems too.

How to pass exams on the run.

PubMed

Atkinson, J

1988-09-17

Yes, dear friends of my youth, it is I - he who left school with two 'O' levels, o music CSE [Illegible Word] a budgerigar; consolidating this by failing his SRN three times, finally getting on the only refresher course in England and passing in October 1979- the very last occasion to take an SRN for the fourth time. Have I got a cheek to write about passing exams? These experiences hove had their effect! I come to academic life late and have developed a hectic domestic, social and professional life meanwhile.

Reply to “Statistical evaluation of the VAN Method using the historic earthquake catalog in Greece,” by Richard L. Aceves, Stephen K. Park and David J. Strauss

NASA Astrophysics Data System (ADS)

Varotsos, P.; Lazaridou, M.

The pioneering calculation by Aceves et al. [1996] shed light on the main question of this debate, i.e., on whether “VAN predictions can be ascribed to chance.” Aceves et al. [1996] conclude that “the VAN method has resulted in a significantly higher prediction rate than randomly sampling a PDF (probability density function) map generated from a 25 year history of earthquakes.” After investigating the totality of VAN predictions issued during the period 1987-1989, Aceves et al. [1996] found: “The prediction rate for the VAN method clearly exceeds that from the random model at all time lags between 5-22 days. At a 5 day time lag, the VAN prediction rate of 35.7% has a P-value of less than 0.06%. This means that a random model does as well as does the VAN method less than 0.06% of the time. At 22 days, the prediction rate of 67.9% has a P-value of less than 0.07%.” These conclusions basically coincide with those of Hamada [1993] although Aceves et al. [1996] followed different procedures. They are also in fundamental agreement with the results of Honkura and Tanaka [1996]. Another important conclusion of Aceves et al. [1996] is that, after declustering the earthquake catalog and prediction list from aftershocks, “VAN method is still formally significant.”

Ab-initio study of structural and electronic properties of WS2/h-BN van der Waals heterostructure

NASA Astrophysics Data System (ADS)

Ghasemi majd, Zahra; Amiri, Peiman; Taghizadeh, Seyed Fardin

2018-06-01

First-principle calculations with different exchange-correlation functionals, including LDA, GGA, semi-empirical and ab-initio van der Waals in the forms of vdW-DF2B86R and vdW-DF2 were performed to evaluate the performance of different functionals in describing the bonding mechanism, adsorption energy and interlayer distance of WS2 monolayer on and between h-BN layers. The finding was that the vdW-DF2B86R seems to be the approach best lending itself to this purpose. In order to include the van der Waals (vdW) interactions in our calculations, we used the DFT-D2 and vdW methods, which gave rise to a physical adsorption with no net charge transfer between the WS2 layer and the corresponding substrates. In addition, we investigated the electronic and structural properties of WS2 and h-BN heterolayers, using vdW-DF2B86R functional. Based on density functional theory calculations, WS2 on and between h-BN layers showed a direct band gap at the K-point, which was experimentally observed.

Regional Supplement to the Corps of Engineers Wetland Delineation Manual: Alaska Region (Version 2.0)

DTIC Science & Technology

2007-09-01

07-24 102 Viereck, L. A., K. Van Cleve, and C. T. Dyrness. 1986. Forest ecosystem distribution in the Taiga environment, Chapter 3. In Forest...ecosystems in the Alaska Taiga : A synthesis of structure and function. ed. K. Van Cleve, F. S. Chapin III, P. W. Flanagan, L. A. Viereck, and C. T

Rapportage POEMA-2 (Functie Faalanalyse, Database, Elektronica en Afdichtingen) (Report of POEMA-2 (Function Failure Analysis, Database, Electronics and Sealings))

DTIC Science & Technology

2006-12-01

schokversterker/overdrachtslading materiaal onbekend onbekende springstof Aanvuurlading/vlamversterker -Zwartbuskruit Nabijheidselectronica electronica ...onbelkend - Batterij chroomzuur- Sign aalve rwrki ngseenheid electronica - Mechanisohe kortsluitschakelaar onbelkend metaal - Wapeningssamenstel onbelkend...weergave van de electronica in de Medea nabijheidsbuis ~ Omdat de buis is uitgerust met een test-adapter kan de werking van de elektronica

Electronic Structure of TlBa2CaCu2O(7-Delta)

NASA Technical Reports Server (NTRS)

Vasquez, R. P.; Novikov, D. L.; Freeman, A. J.; Siegal, M. P.

1997-01-01

The core levels of TlBa2CaCu2O(7-delta) (Tl-1212) epitaxial films have been measured with X-ray photoelectron spectroscopy (XPS). The valence electronic structure has been determined using the full-potential linear muffin-tin-orbital band-structure method and measured with XPS. The calculations show that a van Hove singularity (VHS) lies above the Fermi level (E(sub F)) for the stoichiometric compound (delta = 0.5), while for 50% oxygen vacancies in the Tl-O layer (delta = 0.5) E(sub F) is in close proximity to the VHS. Samples annealed in nitrogen (to reduce the hole overdoping by the removal of oxygen) exhibit higher core-level binding energies and a higher T(sub c), consistent with a shift of E(sub F) closer to the VHS. Comparisons are made to the core levels and valence bands of Tl2Ba2CaCu2O(8 + delta)(Tl-2212) and HgBa2CaCu2O)6 + delta) (Hg- 1212). The similarity of the Cu 2p(sub 3/2) spectra for Tl-1212 and Tl-2212 indicates that the number of Tl-O layers has little effect on the Cu-O bonding. However, the Tl-1212 and Hg-1212 Cu 2p(sub 3/2) signals exhibit differences which suggest that the replacement of T(sup 3+) with Hg(sup 2+) results in a decrease in the O 2p right arrow Cu 3d charge-transfer energy and differences in the probabilities of planar vs apical oxygen charge transfer and/or Zhang-Rice singlet-state formation. Differences between the Tl-1212 and the Tl-2212 and Hg-1212 measured valence bands are consistent with the calculated Cu 3d and (Tl,Hg) 6s/5d partial densities of states.

Spectral dimension controlling the decay of the quantum first-detection probability

NASA Astrophysics Data System (ADS)

Thiel, Felix; Kessler, David A.; Barkai, Eli

2018-06-01

We consider a quantum system that is initially localized at xin and that is repeatedly projectively probed with a fixed period τ at position xd. We ask for the probability Fn that the system is detected at xd for the very first time, where n is the number of detection attempts. We relate the asymptotic decay and oscillations of Fn with the system's energy spectrum, which is assumed to be absolutely continuous. In particular, Fn is determined by the Hamiltonian's measurement spectral density of states (MSDOS) f (E ) that is closely related to the density of energy states (DOS). We find that Fn decays like a power law whose exponent is determined by the power-law exponent dS of f (E ) around its singularities E*. Our findings are analogous to the classical first passage theory of random walks. In contrast to the classical case, the decay of Fn is accompanied by oscillations with frequencies that are determined by the singularities E*. This gives rise to critical detection periods τc at which the oscillations disappear. In the ordinary case dS can be identified with the spectral dimension associated with the DOS. Furthermore, the singularities E* are the van Hove singularities of the DOS in this case. We find that the asymptotic statistics of Fn depend crucially on the initial and detection state and can be wildly different for out-of-the-ordinary states, which is in sharp contrast to the classical theory. The properties of the first-detection probabilities can alternatively be derived from the transition amplitudes. All our results are confirmed by numerical simulations of the tight-binding model, and of a free particle in continuous space both with a normal and with an anomalous dispersion relation. We provide explicit asymptotic formulas for the first-detection probability in these models.

Arnoldus Van Rhijn on aphasia: a forgotten thesis.

PubMed

Eling, Paul

2011-01-01

Aphasia formed a central topic in the discussion on localization of function in the nineteenth century, in particular in France, Germany and Great Brittain. Little is known on contributions from the Netherlands. This paper aims to discuss the contents of Arnoldus Van Rhijn's dissertation on aphasia, written in 1868 and one of the very few Dutch contributions to aphasiology in the nineteenth century. Added to this paper is a translation of the "Physiological Part" of Van Rhijn's dissertation. Van Rhijn discussed three cases with acquired aphasia. He rejected Broca's notion of a cortical center for the articulation of speech and instead regarded the cortex as the site where the will exerted its influence. He argued that there is a certain form of specialization: the will to say something is localized at a different place than the will to write. According to Van Rhijn, the highest motor centers are localized in the subcortical gray areas. Van Rhijn concluded that aphasia may result from lesions to the cortical centers involved in speaking, or from a disconnection of the cortical and subcortical centers. Very little work was done on aphasia in the 19th century in the Netherlands. Van Rhijn's thesis, from an aphasiological point of view of limited value, does show that the notions of "centers", "connections", and "disorders due to disconnections" were generally known before Wernicke, also in the Netherlands. Copyright © 2011 Elsevier Srl. All rights reserved.

Wundt's laboratory at Leipzig in 1891.

PubMed

Nicolas, S; Ferrand, L

1999-08-01

This article describes Wundt's laboratory at Leipzig in 1891 as viewed by a Belgian psychologist, J.J. Van Biervliet (1859-1945). Although few French-speaking psychologists worked in Wundt's laboratory, several of those who did reports wrote on how students were trained there. Van Biervliet decided to visit Wundt's laboratory at Leipzig in order to strengthen the foundation of his own laboratory at the University of Ghent and to become familiar with Wundt's experimental techniques. A translation of J.J. Van Biervliet's (1892) article "Experimental Psychology. Wundt's Institute at Leipzig" is presented here as one of the first and most complete articles in French describing the functioning of Wundt's laboratory.

An Evolutionary Algorithm to Generate Ellipsoid Detectors for Negative Selection

DTIC Science & Technology

2005-03-21

of Congress on Evolutionary Computation. Honolulu,. 58. Lamont, Gary B., Robert E. Marmelstein, and David A. Van Veldhuizen . A Distributed Architecture...antibody and an antigen is a function of several processes including electrostatic interactions, hydrogen bonding, van der Waals interaction, and others [20...Kelly, Patrick M., Don R. Hush, and James M. White. “An Adaptive Algorithm for Modifying Hyperellipsoidal Decision Surfaces”. Journal of Artificial

Molecular adsorption on metal surfaces with van der Waals density functionals

NASA Astrophysics Data System (ADS)

Li, Guo; Tamblyn, Isaac; Cooper, Valentino R.; Gao, Hong-Jun; Neaton, Jeffrey B.

2012-03-01

The adsorption of 1,4-benzenediamine (BDA) on Au(111) and azobenzene on Ag(111) is investigated using density functional theory (DFT) with the nonlocal van der Waals density functional (vdW-DF) and the semilocal Perdew-Burke-Ernzerhof functional. For BDA on Au(111), the inclusion of London dispersion interactions not only dramatically enhances the molecule-substrate binding, resulting in adsorption energies consistent with experimental results, but also significantly alters the BDA binding geometry. For azobenzene on Ag(111), vdW-DFs produce superior adsorption energies compared to those obtained with other dispersion-corrected DFT approaches. These results provide evidence for the applicability of the vdW-DF approach and serve as practical benchmarks for the investigation of molecules adsorbed on noble-metal surfaces.

Compact two-electron wave function for bond dissociation and Van der Waals interactions: a natural amplitude assessment.

PubMed

Giesbertz, Klaas J H; van Leeuwen, Robert

2014-05-14

Electron correlations in molecules can be divided in short range dynamical correlations, long range Van der Waals type interactions, and near degeneracy static correlations. In this work, we analyze for a one-dimensional model of a two-electron system how these three types of correlations can be incorporated in a simple wave function of restricted functional form consisting of an orbital product multiplied by a single correlation function f (r12) depending on the interelectronic distance r12. Since the three types of correlations mentioned lead to different signatures in terms of the natural orbital (NO) amplitudes in two-electron systems, we make an analysis of the wave function in terms of the NO amplitudes for a model system of a diatomic molecule. In our numerical implementation, we fully optimize the orbitals and the correlation function on a spatial grid without restrictions on their functional form. Due to this particular form of the wave function, we can prove that none of the amplitudes vanishes and moreover that it displays a distinct sign pattern and a series of avoided crossings as a function of the bond distance in agreement with the exact solution. This shows that the wave function ansatz correctly incorporates the long range Van der Waals interactions. We further show that the approximate wave function gives an excellent binding curve and is able to describe static correlations. We show that in order to do this the correlation function f (r12) needs to diverge for large r12 at large internuclear distances while for shorter bond distances it increases as a function of r12 to a maximum value after which it decays exponentially. We further give a physical interpretation of this behavior.

Spectral asymmetry of atoms in the van der Waals potential of an optical nanofiber

NASA Astrophysics Data System (ADS)

Patterson, B. D.; Solano, P.; Julienne, P. S.; Orozco, L. A.; Rolston, S. L.

2018-03-01

We measure the modification of the transmission spectra of cold 87Rb atoms in the proximity of an optical nanofiber (ONF). Van der Waals interactions between the atoms an the ONF surface decrease the resonance frequency of atoms closer to the surface. An asymmetric spectra of the atoms holds information of their spatial distribution around the ONF. We use a far-detuned laser beam coupled to the ONF to thermally excite atoms at the ONF surface. We study the change of transmission spectrum of these atoms as a function of heating laser power. A semiclassical phenomenological model for the thermal excitation of atoms in the atom-surface van der Waals bound states is in good agreement with the measurements. This result suggests that van der Waals potentials could be used to trap and probe atoms at few nanometers from a dielectric surface, a key tool for hybrid photonic-atomic quantum systems.

Stability of hot electron plasma in the ELMO bumpy torus

NASA Astrophysics Data System (ADS)

Tsang, K. T.; Cheng, C. Z.

The stability of a hot electron plasma in the ELMO Bumpy Torus was investigated using two different models. In the first model, where the hot electron distribution function is assumed to be a delta function in the perpendicular velocity, a stability boundary in addition to those discussed by Nelson and by Van Dam and Lee is found. In the second model, where the hot electron distribution function is assumed to be a Maxwellian in the perpendicular velocity, stability boundaries significantly different from those of the first model are found. Coupling of the Nelson-Van Dam-Lee mode to the compressional Alfven mode is now possible. This leads to a higher permissible core plasma beta value for stable operation.

Electromagnetic van Kampen waves

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

Ignatov, A. M., E-mail: aign@fpl.gpi.ru

2017-01-15

The theory of van Kampen waves in plasma with an arbitrary anisotropic distribution function is developed. The obtained solutions are explicitly expressed in terms of the permittivity tensor. There are three types of perturbations, one of which is characterized by the frequency dependence on the wave vector, while for the other two, the dispersion relation is lacking. Solutions to the conjugate equations allowing one to solve the initial value problem are analyzed.

12. DETAIL VIEW OF BRIDGE, SHOWING SPRING LINE OF SPANS ...

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

12. DETAIL VIEW OF BRIDGE, SHOWING SPRING LINE OF SPANS FROM CROWN OF MID-CHANNEL PIER, PAIRED COLUMNS SUPPORTING DECK, ARCHED WINDOW RAILING, LOOKING WEST-NORTHWEST FROM EUREKA SOUTHERN RAILROAD BRIDGE. CABLES VISIBLE IN BACKGROUND ARE EARTHQUAKE RESTRAINERS RETROFITTED TO 1952 HIGHWAY BRIDGE, WHICH FUNCTIONED AS DESIGNED IN APRIL 1992 TEMBLOR - Van Duzen River Bridge, Spanning Van Duzen River at CA State Highway 101, Alton, Humboldt County, CA

Li intercalation in graphite: A van der Waals density-functional study

NASA Astrophysics Data System (ADS)

Hazrati, E.; de Wijs, G. A.; Brocks, G.

2014-10-01

Modeling layered intercalation compounds from first principles poses a problem, as many of their properties are determined by a subtle balance between van der Waals interactions and chemical or Madelung terms, and a good description of van der Waals interactions is often lacking. Using van der Waals density functionals we study the structures, phonons and energetics of the archetype layered intercalation compound Li-graphite. Intercalation of Li in graphite leads to stable systems with calculated intercalation energies of -0.2 to -0.3 eV/Li atom, (referred to bulk graphite and Li metal). The fully loaded stage 1 and stage 2 compounds LiC6 and Li1 /2C6 are stable, corresponding to two-dimensional √{3 }×√{3 } lattices of Li atoms intercalated between two graphene planes. Stage N >2 structures are unstable compared to dilute stage 2 compounds with the same concentration. At elevated temperatures dilute stage 2 compounds easily become disordered, but the structure of Li3 /16C6 is relatively stable, corresponding to a √{7 }×√{7 } in-plane packing of Li atoms. First-principles calculations, along with a Bethe-Peierls model of finite temperature effects, allow for a microscopic description of the observed voltage profiles.

Upscaled soil-water retention using van Genuchten's function

USGS Publications Warehouse

Green, T.R.; Constantz, J.E.; Freyberg, D.L.

1996-01-01

Soils are often layered at scales smaller than the block size used in numerical and conceptual models of variably saturated flow. Consequently, the small-scale variability in water content within each block must be homogenized (upscaled). Laboratory results have shown that a linear volume average (LVA) of water content at a uniform suction is a good approximation to measured water contents in heterogeneous cores. Here, we upscale water contents using van Genuchten's function for both the local and upscaled soil-water-retention characteristics. The van Genuchten (vG) function compares favorably with LVA results, laboratory experiments under hydrostatic conditions in 3-cm cores, and numerical simulations of large-scale gravity drainage. Our method yields upscaled vG parameter values by fitting the vG curve to the LVA of water contents at various suction values. In practice, it is more efficient to compute direct averages of the local vG parameter values. Nonlinear power averages quantify a feasible range of values for each upscaled vG shape parameter; upscaled values of N are consistently less than the harmonic means, reflecting broad pore-size distributions of the upscaled soils. The vG function is useful for modeling soil-water retention at large scales, and these results provide guidance for its application.

Combining density functional and incremental post-Hartree-Fock approaches for van der Waals dominated adsorbate-surface interactions: Ag{sub 2}/graphene

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

Lara-Castells, María Pilar de, E-mail: Pilar.deLara.Castells@csic.es; Mitrushchenkov, Alexander O.; Stoll, Hermann

2015-09-14

A combined density functional (DFT) and incremental post-Hartree-Fock (post-HF) approach, proven earlier to calculate He-surface potential energy surfaces [de Lara-Castells et al., J. Chem. Phys. 141, 151102 (2014)], is applied to describe the van der Waals dominated Ag{sub 2}/graphene interaction. It extends the dispersionless density functional theory developed by Pernal et al. [Phys. Rev. Lett. 103, 263201 (2009)] by including periodic boundary conditions while the dispersion is parametrized via the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)]. Starting with the elementary cluster unit of the target surface (benzene), continuing through the realistic cluster model (coronene), andmore » ending with the periodic model of the extended system, modern ab initio methodologies for intermolecular interactions as well as state-of-the-art van der Waals-corrected density functional-based approaches are put together both to assess the accuracy of the composite scheme and to better characterize the Ag{sub 2}/graphene interaction. The present work illustrates how the combination of DFT and post-HF perspectives may be efficient to design simple and reliable ab initio-based schemes in extended systems for surface science applications.« less

Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation

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

Peng, Haowei; Yang, Zeng-Hui; Perdew, John P.

A “best-of-both-worlds” van der Waals (vdW) density functional is constructed, seamlessly supplementing the strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation for short- and intermediate-range interactions with the long-range vdW interaction from r VV 10 , the revised Vydrov–van Voorhis nonlocal correlation functional. The resultant SCAN + r VV 10 is the only vdW density functional to date that yields excellent interlayer binding energies and spacings, as well as intralayer lattice constants in 28 layered materials. Its versatility for various kinds of bonding is further demonstrated by its good performance for 22 interactions between molecules; the cohesive energies andmore » lattice constants of 50 solids; the adsorption energy and distance of a benzene molecule on coinage-metal surfaces; the binding energy curves for graphene on Cu(111), Ni(111), and Co(0001) surfaces; and the rare-gas solids. We argue that a good semilocal approximation should (as SCAN does) capture the intermediate-range vdW through its exchange term. We have found an effective range of the vdW interaction between 8 and 16 Å for systems considered here, suggesting that this interaction is negligibly small at the larger distances where it reaches its asymptotic power-law decay.« less

Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation

DOE PAGES

Peng, Haowei; Yang, Zeng-Hui; Perdew, John P.; ...

2016-10-12

A “best-of-both-worlds” van der Waals (vdW) density functional is constructed, seamlessly supplementing the strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation for short- and intermediate-range interactions with the long-range vdW interaction from r VV 10 , the revised Vydrov–van Voorhis nonlocal correlation functional. The resultant SCAN + r VV 10 is the only vdW density functional to date that yields excellent interlayer binding energies and spacings, as well as intralayer lattice constants in 28 layered materials. Its versatility for various kinds of bonding is further demonstrated by its good performance for 22 interactions between molecules; the cohesive energies andmore » lattice constants of 50 solids; the adsorption energy and distance of a benzene molecule on coinage-metal surfaces; the binding energy curves for graphene on Cu(111), Ni(111), and Co(0001) surfaces; and the rare-gas solids. We argue that a good semilocal approximation should (as SCAN does) capture the intermediate-range vdW through its exchange term. We have found an effective range of the vdW interaction between 8 and 16 Å for systems considered here, suggesting that this interaction is negligibly small at the larger distances where it reaches its asymptotic power-law decay.« less

The nonlinear effect of resistive inhomogeneities on van der Pauw measurements

NASA Astrophysics Data System (ADS)

Koon, Daniel W.

2005-03-01

The resistive weighting function [D. W. Koon and C. J. Knickerbocker, Rev. Sci. Instrum. 63, 207 (1992)] quantifies the effect of small local inhomogeneities on van der Pauw resistivity measurements, but assumes such effects to be linear. This talk will describe deviations from linearity for a square van der Pauw geometry, modeled using a 5 x 5 grid network of discrete resistors and introducing both positive and negative perturbations to local resistors, covering nearly two orders of magnitude in -δρ/ρ or -δσ/σ. While there is a relatively modest quadratic nonlinearity for inhomogeneities of decreasing conductivity, the nonlinear term for inhomogeneities of decreasing resistivity is approximately cubic and can exceed the linear term.

Amplitude and phase fluctuations of Van der Pol oscillator under external random forcing

NASA Astrophysics Data System (ADS)

Singh, Aman K.; Yadava, R. D. S.

2018-05-01

The paper presents an analytical study of noise in Van der Pol oscillator output subjected to an external force noise assumed to be characterized by delta function (white noise). The external fluctuations are assumed to be small in comparison to the average response of the noise free system. The autocorrelation function and power spectrum are calculated under the condition of weak nonlinearity. The latter ensures limit cycle oscillations. The total spectral power density is dominated by the contributions from the phase fluctuations. The amplitude fluctuations are at least two orders of magnitude smaller. The analysis is shown to be useful to interpretation microcantilever based biosensing data.

Application of Van Der Waals Density Functional Theory to Study Physical Properties of Energetic Materials

NASA Astrophysics Data System (ADS)

Conroy, M. W.; Budzevich, M. M.; Lin, Y.; Oleynik, I. I.; White, C. T.

2009-12-01

An empirical correction to account for van der Waals interactions based on the work of Neumann and Perrin [J. Phys. Chem. B 109, 15531 (2005)] was applied to density functional theory calculations of energetic molecular crystals. The calculated equilibrium unit-cell volumes of FOX-7, β-HMX, solid nitromethane, PETN-I, α-RDX, and TATB show a significant improvement in the agreement with experimental results. Hydrostatic-compression simulations of β-HMX, PETN-I, and α-RDX were also performed. The isothermal equations of state calculated from the results show increased agreement with experiment in the pressure intervals studied.

When 2D Materials Meet Molecules: Opportunities and Challenges of Hybrid Organic/Inorganic van der Waals Heterostructures.

PubMed

Gobbi, Marco; Orgiu, Emanuele; Samorì, Paolo

2018-05-01

van der Waals heterostructures, composed of vertically stacked inorganic 2D materials, represent an ideal platform to demonstrate novel device architectures and to fabricate on-demand materials. The incorporation of organic molecules within these systems holds an immense potential, since, while nature offers a finite number of 2D materials, an almost unlimited variety of molecules can be designed and synthesized with predictable functionalities. The possibilities offered by systems in which continuous molecular layers are interfaced with inorganic 2D materials to form hybrid organic/inorganic van der Waals heterostructures are emphasized. Similar to their inorganic counterpart, the hybrid structures have been exploited to put forward novel device architectures, such as antiambipolar transistors and barristors. Moreover, specific molecular groups can be employed to modify intrinsic properties and confer new capabilities to 2D materials. In particular, it is highlighted how molecular self-assembly at the surface of 2D materials can be mastered to achieve precise control over position and density of (molecular) functional groups, paving the way for a new class of hybrid functional materials whose final properties can be selected by careful molecular design. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Adsorption of thiophene on transition metal surfaces with the inclusion of van der Waals effects

NASA Astrophysics Data System (ADS)

Malone, Walter; Matos, Jeronimo; Kara, Abdelkader

2018-03-01

We use density functional theory with the inclusion of the van der Waals interaction to study the adsorption of thiophene, C4H4S, on Pt, Rh, Pd, Au, and Ag (100) surfaces. The five van der Waals (vdW) inclusive functionals we employ are optB86b-vdW, optB88-vdW, optPBE-vdW, revPBE-vdW, and rPW86-vdW2. For comparison we also run calculations with the GGA- Perdew Burke and Ernzerhof (PBE) functional. We examine several adsorption sites with the plane of the molecule parallel or perpendicular to the surface. The most stable configuration on all metals was the site where the center of the thiophene lies over a 4-fold hollow site with the sulfur atom lying close to a top site. Furthermore, we examine several electronic and geometric properties of the adsorbate including charge transfer, modification of the d-band, adsorption energy, tilt angle, and adsorption height. For the coinage metals PBE gives the lowest adsorption energy. For reactive transition metal substrates, revPBE-vdW and rPW86-vdW2 give lower adsorption energies than PBE.

Operator State Estimation for Adaptive Aiding in Uninhabited Combat Air Vehicles

DTIC Science & Technology

2005-09-01

1992). Van Boxtel, A., W. Waterink, and I.J.T. Veldhuizen . “Tonic Facial EMG Activity As An Index of Mental Effort: Effects of Work Rate, Time-On...the ‘normal’ functioning of brain activity (Beaumont, Burov, Carter, Cheuvront, Sawka, Wilson, Van Orden, Hockey, Balkin and Gundel, 2004). For...by the sympathetic nervous system. Electromyographic activity has been shown to predict arousal accurately ( Veldhuizen , Gaillard, and de Vries, 2003

van der Waals criticality in AdS black holes: A phenomenological study

NASA Astrophysics Data System (ADS)

Bhattacharya, Krishnakanta; Majhi, Bibhas Ranjan; Samanta, Saurav

2017-10-01

Anti-de Sitter black holes exhibit van der Waals-type phase transition. In the extended phase-space formalism, the critical exponents for any spacetime metric are identical to the standard ones. Motivated by this fact, we give a general expression for the Helmholtz free energy near the critical point, which correctly reproduces these exponents. The idea is similar to the Landau model, which gives a phenomenological description of the usual second-order phase transition. Here, two main inputs are taken into account for the analysis: (a) black holes should have van der Waals-like isotherms, and (b) free energy can be expressed solely as a function of thermodynamic volume and horizon temperature. Resulting analysis shows that the form of Helmholtz free energy correctly encapsulates the features of the Landau function. We also discuss the isolated critical point accompanied by nonstandard values of critical exponents. The whole formalism is then extended to two other criticalities, namely, Y -X and T -S (based on the standard; i.e., nonextended phase space), where X and Y are generalized force and displacement, whereas T and S are the horizon temperature and entropy. We observe that in the former case Gibbs free energy plays the role of Landau function, whereas in the later case, that role is played by the internal energy (here, it is the black hole mass). Our analysis shows that, although the existence of a van der Waals phase transition depends on the explicit form of the black hole metric, the values of the critical exponents are universal in nature.

Bacillus subtilis as a Platform for Molecular Characterisation of Regulatory Mechanisms of Enterococcus faecalis Resistance against Cell Wall Antibiotics

PubMed Central

Fang, Chong; Stiegeler, Emanuel; Cook, Gregory M.; Mascher, Thorsten; Gebhard, Susanne

2014-01-01

To combat antibiotic resistance of Enterococcus faecalis, a better understanding of the molecular mechanisms, particularly of antibiotic detection, signal transduction and gene regulation is needed. Because molecular studies in this bacterium can be challenging, we aimed at exploiting the genetically highly tractable Gram-positive model organism Bacillus subtilis as a heterologous host. Two fundamentally different regulators of E. faecalis resistance against cell wall antibiotics, the bacitracin sensor BcrR and the vancomycin-sensing two-component system VanSB-VanRB, were produced in B. subtilis and their functions were monitored using target promoters fused to reporter genes (lacZ and luxABCDE). The bacitracin resistance system BcrR-BcrAB of E. faecalis was fully functional in B. subtilis, both regarding regulation of bcrAB expression and resistance mediated by the transporter BcrAB. Removal of intrinsic bacitracin resistance of B. subtilis increased the sensitivity of the system. The lacZ and luxABCDE reporters were found to both offer sensitive detection of promoter induction on solid media, which is useful for screening of large mutant libraries. The VanSB-VanRB system displayed a gradual dose-response behaviour to vancomycin, but only when produced at low levels in the cell. Taken together, our data show that B. subtilis is a well-suited host for the molecular characterization of regulatory systems controlling resistance against cell wall active compounds in E. faecalis. Importantly, B. subtilis facilitates the careful adjustment of expression levels and genetic background required for full functionality of the introduced regulators. PMID:24676422

Bacillus subtilis as a platform for molecular characterisation of regulatory mechanisms of Enterococcus faecalis resistance against cell wall antibiotics.

PubMed

Fang, Chong; Stiegeler, Emanuel; Cook, Gregory M; Mascher, Thorsten; Gebhard, Susanne

2014-01-01

To combat antibiotic resistance of Enterococcus faecalis, a better understanding of the molecular mechanisms, particularly of antibiotic detection, signal transduction and gene regulation is needed. Because molecular studies in this bacterium can be challenging, we aimed at exploiting the genetically highly tractable Gram-positive model organism Bacillus subtilis as a heterologous host. Two fundamentally different regulators of E. faecalis resistance against cell wall antibiotics, the bacitracin sensor BcrR and the vancomycin-sensing two-component system VanSB-VanRB, were produced in B. subtilis and their functions were monitored using target promoters fused to reporter genes (lacZ and luxABCDE). The bacitracin resistance system BcrR-BcrAB of E. faecalis was fully functional in B. subtilis, both regarding regulation of bcrAB expression and resistance mediated by the transporter BcrAB. Removal of intrinsic bacitracin resistance of B. subtilis increased the sensitivity of the system. The lacZ and luxABCDE reporters were found to both offer sensitive detection of promoter induction on solid media, which is useful for screening of large mutant libraries. The VanSB-VanRB system displayed a gradual dose-response behaviour to vancomycin, but only when produced at low levels in the cell. Taken together, our data show that B. subtilis is a well-suited host for the molecular characterization of regulatory systems controlling resistance against cell wall active compounds in E. faecalis. Importantly, B. subtilis facilitates the careful adjustment of expression levels and genetic background required for full functionality of the introduced regulators.

Genetics Home Reference: SOST-related sclerosing bone dysplasia

MedlinePlus

... that cause sclerosteosis prevent the production of any functional sclerostin. A lack of sclerostin disrupts the inhibitory ... van Buchem disease result in a shortage of functional sclerostin. This shortage reduces the protein's ability to ...

The Economics of van der Waals Force Engineering

NASA Astrophysics Data System (ADS)

Pinto, Fabrizio

2008-01-01

As micro-electro-mechanical system (MEMS) fabrication continues on an ever-decreasing scale, new technological challenges must be successfully negotiated if Moore's Law is to be an even approximately valid model of the future of device miniaturization. Among the most significant obstacles is the existence of strong surface forces related to quantum mechanical van der Waals interatomic interactions, which rapidly diverge as the distance between any two neutral boundaries decreases. The van der Waals force is a contributing factor in several device failures and limitations, including, for instance, stiction and oscillator non-linearities. In the last decade, however, it has been conclusively shown that van der Waals forces are not just a MEMS limitation but can be engineered in both magnitude and sign so as to enable classes of proprietary inventions which either deliver novel capabilities or improve upon existing ones. The evolution of van der Waals force research from an almost exclusively theoretical field in quantum-electro-dynamics to an enabling nanotechnology discipline represents a useful example of the ongoing paradigm shift from government-centered to private-capital funded R&D in cutting-edge physics leading to potentially profitable products. In this paper, we discuss the reasons van der Waals force engineering may lead to the creation of thriving markets both in the short and medium terms by highlighting technical challenges that can be competitively addressed by this novel approach. We also discuss some notable obstacles to the cultural transformation of the academic research community required for the emergence of a functional van der Waals force engineering industry worldwide.

Arthur van Gehuchten takes neurology to the movies.

PubMed

Aubert, Geneviève

2002-11-26

To present the cinematographic production of Arthur Van Gehuchten (1861-1914) and to put this collection into its medical and sociocultural context. The arrival of Edison's Kinetoscope (1891) and Lumière's Cinématographe (1895) provoked the immediate interest of neurologists who foresaw the potential of motion pictures for illustration, research, and teaching. Arthur Van Gehuchten, professor of anatomy and neurology at the Catholic University of Louvain, was trained as a microscopist and a cytologist. From neuroanatomy, he progressively broadened his interest to neurology. Van Gehuchten was an avant-garde teacher, eager to adopt new visual aids. In 1895, he attended the first cinematographic screenings. Medical cinematography was soon brought into disrepute in European academic circles, when films made by the French surgeon Doyen were copied and shown on fairgrounds. Nevertheless, in 1905, Van Gehuchten began to film neurologic patients. He used this technique extensively to demonstrate clinical signs, to illustrate neurologic diseases, and to document functional evolution following surgery. For decades, these films were screened for medical students by Van Gehuchten's successors to the chair of neurology. The original nitrate films (more than 2 hours) have been recently rediscovered. They have been restored by the Royal Belgian Film Archive, where they are the oldest Belgian films. At the beginning of the 20th century, Van Gehuchten built up a collection of moving pictures for teaching purposes. This was one of the first such undertakings. This unique set of films has miraculously survived, and serves as an important archive of nervous diseases and their manifestations prior to the advent of modern therapies.

Implementation of Two-Component Time-Dependent Density Functional Theory in TURBOMOLE.

PubMed

Kühn, Michael; Weigend, Florian

2013-12-10

We report the efficient implementation of a two-component time-dependent density functional theory proposed by Wang et al. (Wang, F.; Ziegler, T.; van Lenthe, E.; van Gisbergen, S.; Baerends, E. J. J. Chem. Phys. 2005, 122, 204103) that accounts for spin-orbit effects on excitations of closed-shell systems by employing a noncollinear exchange-correlation kernel. In contrast to the aforementioned implementation, our method is based on two-component effective core potentials as well as Gaussian-type basis functions. It is implemented in the TURBOMOLE program suite for functionals of the local density approximation and the generalized gradient approximation. Accuracy is assessed by comparison of two-component vertical excitation energies of heavy atoms and ions (Cd, Hg, Au(+)) and small molecules (I2, TlH) to other two- and four-component approaches. Efficiency is demonstrated by calculating the electronic spectrum of Au20.

Density, structure, and dynamics of water: The effect of van der Waals interactions

NASA Astrophysics Data System (ADS)

Wang, Jue; Román-Pérez, G.; Soler, Jose M.; Artacho, Emilio; Fernández-Serra, M.-V.

2011-01-01

It is known that ab initio molecular dynamics (AIMD) simulations of liquid water at ambient conditions, based on the generalized gradient approximation (GGA) to density functional theory (DFT), with commonly used functionals fail to produce structural and diffusive properties in reasonable agreement with experiment. This is true for canonical, constant temperature simulations where the density of the liquid is fixed to the experimental density. The equilibrium density, at ambient conditions, of DFT water has recently been shown by Schmidt et al. [J. Phys. Chem. B, 113, 11959 (2009)] to be underestimated by different GGA functionals for exchange and correlation, and corrected by the addition of interatomic pair potentials to describe van der Waals (vdW) interactions. In this contribution we present a DFT-AIMD study of liquid water using several GGA functionals as well as the van der Waals density functional (vdW-DF) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)]. As expected, we find that the density of water is grossly underestimated by GGA functionals. When a vdW-DF is used, the density improves drastically and the experimental diffusivity is reproduced without the need of thermal corrections. We analyze the origin of the density differences between all the functionals. We show that the vdW-DF increases the population of non-H-bonded interstitial sites, at distances between the first and second coordination shells. However, it excessively weakens the H-bond network, collapsing the second coordination shell. This structural problem is partially associated to the choice of GGA exchange in the vdW-DF. We show that a different choice for the exchange functional is enough to achieve an overall improvement both in structure and diffusivity.

Comment on "Generalization of the Kohn-Sham system that can represent arbitrary one-electron density matrices"

NASA Astrophysics Data System (ADS)

Piris, Mario; Pernal, Katarzyna

2017-10-01

van Dam [Phys. Rev. A 93, 052512 (2016), 10.1103/PhysRevA.93.052512] claims that the one-particle reduced density matrix (1RDM) of an interacting system can be represented by means of a single-determinant wave function of fictitious noninteracting particles. van Dam [Phys. Rev. A 93, 052512 (2016), 10.1103/PhysRevA.93.052512] introduced orbitals within a mean-field framework that produce energy levels similar to Hartree-Fock orbital energies, therefore he also claims that conventional analyses based on Koopmans' theorem are possible in 1RDM functional theory. In this Comment, we demonstrate that both claims are unfounded.

Layered uranium(VI) hydroxides: structural and thermodynamic properties of dehydrated schoepite α-UO₂(OH)₂.

PubMed

Weck, Philippe F; Kim, Eunja

2014-12-07

The structure of dehydrated schoepite, α-UO2(OH)2, was investigated using computational approaches that go beyond standard density functional theory and include van der Waals dispersion corrections (DFT-D). Thermal properties of α-UO2(OH)2, were also obtained from phonon frequencies calculated with density functional perturbation theory (DFPT) including van der Waals dispersion corrections. While the isobaric heat capacity computed from first-principles reproduces available calorimetric data to within 5% up to 500 K, some entropy estimates based on calorimetric measurements for UO3·0.85H2O were found to overestimate by up to 23% the values computed in this study.

Attentional performance is correlated with the local regional efficiency of intrinsic brain networks.

PubMed

Xu, Junhai; Yin, Xuntao; Ge, Haitao; Han, Yan; Pang, Zengchang; Tang, Yuchun; Liu, Baolin; Liu, Shuwei

2015-01-01

Attention is a crucial brain function for human beings. Using neuropsychological paradigms and task-based functional brain imaging, previous studies have indicated that widely distributed brain regions are engaged in three distinct attention subsystems: alerting, orienting and executive control (EC). Here, we explored the potential contribution of spontaneous brain activity to attention by examining whether resting-state activity could account for individual differences of the attentional performance in normal individuals. The resting-state functional images and behavioral data from attention network test (ANT) task were collected in 59 healthy subjects. Graph analysis was conducted to obtain the characteristics of functional brain networks and linear regression analyses were used to explore their relationships with behavioral performances of the three attentional components. We found that there was no significant relationship between the attentional performance and the global measures, while the attentional performance was associated with specific local regional efficiency. These regions related to the scores of alerting, orienting and EC largely overlapped with the regions activated in previous task-related functional imaging studies, and were consistent with the intrinsic dorsal and ventral attention networks (DAN/VAN). In addition, the strong associations between the attentional performance and specific regional efficiency suggested that there was a possible relationship between the DAN/VAN and task performances in the ANT. We concluded that the intrinsic activity of the human brain could reflect the processing efficiency of the attention system. Our findings revealed a robust evidence for the functional significance of the efficiently organized intrinsic brain network for highly productive cognitions and the hypothesized role of the DAN/VAN at rest.

Van der Waals epitaxy of functional MoO{sub 2} film on mica for flexible electronics

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

Ma, Chun-Hao; Department of Materials Science and Engineering, National Chiao Tung University, Hsinchu 30010, Taiwan; Lin, Jheng-Cyuan

Flexible electronics have a great potential to impact consumer electronics and with that our daily life. Currently, no direct growth of epitaxial functional oxides on commercially available flexible substrates is possible. In this study, in order to address this challenge, muscovite, a common layered oxide, is used as a flexible substrate that is chemically similar to typical functional oxides. We fabricated epitaxial MoO{sub 2} films on muscovite via pulsed laser deposition technique. A combination of X-ray diffraction and transmission electron microscopy confirms van der Waals epitaxy of the heterostructures. The electrical transport properties of MoO{sub 2} films are similar tomore » those of the bulk. Flexible or free-standing MoO{sub 2} thin film can be obtained and serve as a template to integrate additional functional oxide layers. Our study demonstrates a remarkable concept to create flexible electronics based on functional oxides.« less

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

Azadi, Sam, E-mail: s.azadi@ucl.ac.uk; Cohen, R. E.

We report an accurate study of interactions between benzene molecules using variational quantum Monte Carlo (VMC) and diffusion quantum Monte Carlo (DMC) methods. We compare these results with density functional theory using different van der Waals functionals. In our quantum Monte Carlo (QMC) calculations, we use accurate correlated trial wave functions including three-body Jastrow factors and backflow transformations. We consider two benzene molecules in the parallel displaced geometry, and find that by highly optimizing the wave function and introducing more dynamical correlation into the wave function, we compute the weak chemical binding energy between aromatic rings accurately. We find optimalmore » VMC and DMC binding energies of −2.3(4) and −2.7(3) kcal/mol, respectively. The best estimate of the coupled-cluster theory through perturbative triplets/complete basis set limit is −2.65(2) kcal/mol [Miliordos et al., J. Phys. Chem. A 118, 7568 (2014)]. Our results indicate that QMC methods give chemical accuracy for weakly bound van der Waals molecular interactions, comparable to results from the best quantum chemistry methods.« less

Effects of van der Waals density functional corrections on trends in furfural adsorption and hydrogenation on close-packed transition metal surfaces

NASA Astrophysics Data System (ADS)

Liu, Bin; Cheng, Lei; Curtiss, Larry; Greeley, Jeffrey

2014-04-01

The hydrogenation of furfural to furfuryl alcohol on Pd(111), Cu(111) and Pt(111) is studied with both standard Density Functional Theory (DFT)-GGA functionals and with van der Waals-corrected density functionals. VdW-DF functionals, including optPBE, optB88, optB86b, and Grimme's method, are used to optimize the adsorption configurations of furfural, furfuryl alcohol, and related intermediates resulting from hydrogenation of furfural, and the results are compared to corresponding values determined with GGA functionals, including PW91 and PBE. On Pd(111) and Pt(111), the adsorption geometries of the intermediates are not noticeably different between the two classes of functionals, while on Cu(111), modest changes are seen in both the perpendicular distance and the orientation of the aromatic ring with respect to the planar surface. In general, the binding energies increase substantially in magnitude as a result of van der Waals contributions on all metals. In contrast, however, dispersion effects on the kinetics of hydrogenation are relatively small. It is found that activation barriers are not significantly affected by the inclusion of dispersion effects, and a Brønsted-Evans-Polanyi relationship developed solely from PW91 calculations on Pd(111) is capable of describing corresponding results on Cu(111) and Pt(111), even when the dispersion effects are included. Finally, the reaction energies and barriers derived from the dispersion-corrected and pure GGA calculations are used to plot simple potential energy profiles for furfural hydrogenation to furfuryl alcohol on the three considered metals, and an approximately constant downshift of the energetics due to the dispersion corrections is observed.

A Statistical Test Suite for Random and Pseudorandom Number Generators for Cryptographic Applications

DTIC Science & Technology

2001-05-15

is based on a calculated test statistic value, which is a function of the data. If the test statistic value is S and the critical value is t, then...5 Defined in The Handbook of Applied Cryptography ; A. Menezes, P. Van Oorschot and S . Vanstone; CRC Press, 1997. The first 4...3rd ed. Reading: Addison-Wesley, Inc., pp. 61-80. [4] A. J. Menezes, P. C. van Oorschot, and S . A. Vanstone (1997), Handbook of Applied Cryptography

Generation of EMIC Waves Observed by Van Allen Probes at Low L-shells of Earth's Magnetosphere

NASA Astrophysics Data System (ADS)

Gamayunov, K. V.; Zhang, J.; Saikin, A.; Rassoul, H.

2017-12-01

In a multi-ion magnetospheric plasma, where the major species are H+, He+, and O+, the He-band of electromagnetic ion cyclotron (EMIC) waves is the dominant band observed in the inner magnetosphere, and waves are generally quasi-field-aligned inside the geostationary orbit. Almost all the satellite-based studies of EMIC waves before Van Allen Probes, however, have not reported waves below L 3.5. There is probably only one exception from the Akebono satellite where both the H-band and He-band EMIC waves were observed at L 2. The situation has changed dramatically after two Van Allen Probes spacecraft were launched on 30 August, 2012, and many EMIC wave events have been observed below L=4. The Van Allen Probes observations confirm that the He-band of EMIC waves is a dominant band in the inner magnetosphere, but the observation of the He-band waves below L=4 is a new and quite unexpected result compared to our knowledge about EMIC waves before the Van Allen Probes era. In addition, observations show that almost all the He-band EMIC waves are linearly polarized in the region L < 4. This result is also new and unexpected. Here we will present an observational test of the generation mechanism for the He-band EMIC waves observed by Van Allen Probes at L 2.8 on 18 March, 2013. All the plasma parameters, DC magnetic field, and energetic ion distribution functions will be taken from the Van Allen Probes observations during the EMIC wave event to calculate growth rates of EMIC waves. We will then identify the energetic ions responsible for instability, frequencies and normals generated, and physical mechanism of instability.

A review on data and predictions of water dielectric spectra for calculations of van der Waals surface forces.

PubMed

Wang, Jianlong; Nguyen, Anh V

2017-12-01

Van der Waals forces are one of the important components of intermolecular, colloidal and surface forces governing many phenomena and processes. The latest examples include the colloidal interactions between hydrophobic colloids and interfaces in ambient (non-degassed) water in which dissolved gases and nanobubbles are shown to affect the van der Waals attractions significantly. The advanced computation of van der Waals forces in aqueous systems by the Lifshitz theory requires reliable data for water dielectric spectra. In this paper we review the available predictions of water dielectric spectra for calculating colloidal and surface van der Waals forces. Specifically, the available experimental data for the real and imaginary parts of the complex dielectric function of liquid water in the microwave, IR and UV regions and various corresponding predictions of the water spectra are critically reviewed. The data in the UV region are critical, but the available predictions are still based on the outdated data obtained in 1974 (for frequency only up to 25.5eV). We also reviewed and analysed the experimental data obtained for the UV region in 2000 (for frequency up to 50eV) and 2015 (for frequency up to 100eV). The 1974 and 2000 data require extrapolations to higher frequencies needed for calculating the van der Waals forces but remain inaccurate. Our analysis shows that the latest data of 2015 do not require the extrapolation and can be used to reliably calculate van der Waals forces. The most recent water dielectric spectra gives the (non-retarded) Hamaker constant, A=5.20×10 -20 J, for foam films of liquid water. This review provides the most updated and reliable water dielectric spectra to compute van der Waals forces in aqueous systems. Copyright © 2017 Elsevier B.V. All rights reserved.

Efimov states near a Feshbach resonance and the limits of van der Waals universality at finite background scattering length

NASA Astrophysics Data System (ADS)

Langmack, Christian; Schmidt, Richard; Zwerger, Wilhelm

2018-03-01

We calculate the spectrum of three-body Efimov bound states near a Feshbach resonance within a model which accounts both for the finite range of interactions and the presence of background scattering. The latter may be due to direct interactions in an open channel or a second overlapping Feshbach resonance. It is found that background scattering gives rise to substantial changes in the trimer spectrum as a function of the detuning away from a Feshbach resonance, in particular in the regime where the background channel supports Efimov states on its own. Compared to the situation with negligible background scattering, the regime where van der Waals universality applies is shifted to larger values of the resonance strength if the background scattering length is positive. For negative background scattering lengths, in turn, van der Waals universality extends to even small values of the resonance strength parameter, consistent with experimental results on Efimov states in 39K. Within a simple model, we show that short-range three-body forces do not affect van der Waals universality significantly. Repulsive three-body forces may, however, explain the observed variation between around -8 and -10 of the ratio between the scattering length where the first Efimov trimer appears and the van der Waals length.

Quantum Monte Carlo calculations of van der Waals interactions between aromatic benzene rings

NASA Astrophysics Data System (ADS)

Azadi, Sam; Kühne, T. D.

2018-05-01

The magnitude of finite-size effects and Coulomb interactions in quantum Monte Carlo simulations of van der Waals interactions between weakly bonded benzene molecules are investigated. To that extent, two trial wave functions of the Slater-Jastrow and Backflow-Slater-Jastrow types are employed to calculate the energy-volume equation of state. We assess the impact of the backflow coordinate transformation on the nonlocal correlation energy. We found that the effect of finite-size errors in quantum Monte Carlo calculations on energy differences is particularly large and may even be more important than the employed trial wave function. In addition to the cohesive energy, the singlet excitonic energy gap and the energy gap renormalization of crystalline benzene at different densities are computed.

First Principles Studies of Electronic and Optical Excitations in Noble Metal and Titania Clusters

NASA Astrophysics Data System (ADS)

Baishya, Kopinjol

Clusters are metastable structures that form a bridge between the atomic and the bulk phase. Due to their small size, quantum confinement effects are very important in clusters. They also have large surface to volume ratio, and as such, surface effects are also important. Due to these effects the properties of clusters are quite different from those of the bulk. When the size of a cluster is increased, its properties change from atomic to bulk values usually in nontrivial ways, often displaying interesting effects. By studying the evolution of cluster properties as a function of size one can try to understand the evolution and origin of bulk properties. This thesis concentrates on two main topics, noble-metal clusters of Ag and Cu, and TiO2 nanocrystals. I present my study of the optical properties of these systems calculated using first principles methods. Noble metal clusters have intriguing physical and chemical properties due to their electronic structure that contains a fully filled and localized d orbital energetically and spatially very close to the half filled s orbital. In Chapters 3 and 4 of this thesis, I present a detailed study of the role of d electrons on the optical properties of Ag and Cu clusters. I also show that the optical spectra of these clusters can be explained remarkably well by the classical Mie-Gans theory which uses the bulk dielectric constant of the material to predict their optical absorption spectra. The fact that the concept of the bulk dielectric constant survives up to the sub-nanometer size range is one of the main findings of this thesis. TiO2 is arguably the most studied single-crystalline material in the field of surface science of metal oxides. In chapter 5 of this thesis I present results and analyses on the electronic and optical excitations in rutile TiO2 nanocrystals. The motivation for this study stems from the following observation: In modeling optical prooperties of DSSC configurations with various organic molecules, a typical approach has been to use a finite, appropriately passivated TiO2 nanocrystal in order to limit the computational demand. In real systems on the other hand, the size of nanocrystalline TiO2 is of the order of several hundreds of nanometers, and hence, they can be considered to be essentially bulk-like. The question is then, whether finite TiO2 nanoparticles can accurately model the optical properties of bulk TiO2. I show in my thesis that the optical absorption absorption spectra of such TiO2 nanocrystals do not have the particular features seen in the imaginary part of the bulk dielectric function of TiO 2 associated with the van Hove singularities in the electronic density of states. Instead, the absorption spectra of bulk-terminated TiO2 nanocrystals can be reproduced quite well by the Mie-Gans theory.

Initial-value semiclassical propagators for the Wigner phase space representation: Formulation based on the interpretation of the Moyal equation as a Schrödinger equation.

PubMed

Koda, Shin-ichi

2015-12-28

We formulate various semiclassical propagators for the Wigner phase space representation from a unified point of view. As is shown in several studies, the Moyal equation, which is an equation of motion for the Wigner distribution function, can be regarded as the Schrödinger equation of an extended Hamiltonian system where its "position" and "momentum" correspond to the middle point of two points of the original phase space and the difference between them, respectively. Then we show that various phase-space semiclassical propagators can be formulated just by applying existing semiclassical propagators to the extended system. As a result, a phase space version of the Van Vleck propagator, the initial-value Van Vleck propagator, the Herman-Kluk propagator, and the thawed Gaussian approximation are obtained. In addition, we numerically compare the initial-value phase-space Van Vleck propagator, the phase-space Herman-Kluk propagator, and the classical mechanical propagation as approximation methods for the time propagation of the Wigner distribution function in terms of both accuracy and convergence speed. As a result, we find that the convergence speed of the Van Vleck propagator is far slower than others as is the case of the Hilbert space, and the Herman-Kluk propagator keeps its accuracy for a long period compared with the classical mechanical propagation while the convergence speed of the latter is faster than the former.

Benchmarking Density Functional Theory Based Methods To Model NiOOH Material Properties: Hubbard and van der Waals Corrections vs Hybrid Functionals.

PubMed

Zaffran, Jeremie; Caspary Toroker, Maytal

2016-08-09

NiOOH has recently been used to catalyze water oxidation by way of electrochemical water splitting. Few experimental data are available to rationalize the successful catalytic capability of NiOOH. Thus, theory has a distinctive role for studying its properties. However, the unique layered structure of NiOOH is associated with the presence of essential dispersion forces within the lattice. Hence, the choice of an appropriate exchange-correlation functional within Density Functional Theory (DFT) is not straightforward. In this work, we will show that standard DFT is sufficient to evaluate the geometry, but DFT+U and hybrid functionals are required to calculate the oxidation states. Notably, the benefit of DFT with van der Waals correction is marginal. Furthermore, only hybrid functionals succeed in opening a bandgap, and such methods are necessary to study NiOOH electronic structure. In this work, we expect to give guidelines to theoreticians dealing with this material and to present a rational approach in the choice of the DFT method of calculation.

Van Allen Probes Science Gateway and Space Weather Data Processing

NASA Astrophysics Data System (ADS)

Romeo, G.; Barnes, R. J.; Weiss, M.; Fox, N. J.; Mauk, B.; Potter, M.; Kessel, R.

2014-12-01

The Van Allen Probes Science Gateway acts as a centralized interface to the instrument Science Operation Centers (SOCs), provides mission planning tools, and hosts a number of science related activities such as the mission bibliography. Most importantly, the Gateway acts as the primary site for processing and delivering the VAP Space Weather data to users. Over the past year, the web-site has been completely redesigned with the focus on easier navigation and improvements of the existing tools such as the orbit plotter, position calculator and magnetic footprint tool. In addition, a new data plotting facility has been added. Based on HTML5, which allows users to interactively plot Van Allen Probes summary and space weather data. The user can tailor the tool to display exactly the plot they wish to see and then share this with other users via either a URL or by QR code. Various types of plots can be created, including simple time series, data plotted as a function of orbital location, and time versus L-Shell. We discuss the new Van Allen Probes Science Gateway and the Space Weather Data Pipeline.

A Case of Brown-Vialetto-Van Laere Syndrome Due To a Novel Mutation in SLC52A3 Gene

PubMed Central

Thulasi, Venkatraman; Veerapandiyan, Aravindhan; Pletcher, Beth A.; Tong, Chun M.

2017-01-01

Brown-Vialetto-Van Laere syndrome is a rare disorder characterized by motor, sensory, and cranial neuronopathies, associated with mutations in SLC52A2 and SLC52A3 genes that code for human riboflavin transporters RFVT2 and RFVT3, respectively. The authors describe the clinical course of a 6-year-old girl with Brown-Vialetto-Van Laere syndrome and a novel homozygous mutation c.1156T>C in the SLC52A3 gene, who presented at the age of 2.5 years with progressive brain stem dysfunction including ptosis, facial weakness, hearing loss, dysphagia, anarthria with bilateral vocal cord paralysis, and ataxic gait. She subsequently developed respiratory failure requiring tracheostomy and worsening dysphagia necessitating a gastrostomy. Following riboflavin supplementation, resolution of facial diplegia and ataxia, improvements in ptosis, and bulbar function including vocalization and respiration were noted. However, her sensorineural hearing loss remained unchanged. Similar to other cases of Brown-Vialetto-Van Laere syndrome, our patient responded favorably to early riboflavin supplementation with significant but not complete neurologic recovery. PMID:28856173

A Case of Brown-Vialetto-Van Laere Syndrome Due To a Novel Mutation in SLC52A3 Gene: Clinical Course and Response to Riboflavin.

PubMed

Thulasi, Venkatraman; Veerapandiyan, Aravindhan; Pletcher, Beth A; Tong, Chun M; Ming, Xue

2017-01-01

Brown-Vialetto-Van Laere syndrome is a rare disorder characterized by motor, sensory, and cranial neuronopathies, associated with mutations in SLC52A2 and SLC52A3 genes that code for human riboflavin transporters RFVT2 and RFVT3, respectively. The authors describe the clinical course of a 6-year-old girl with Brown-Vialetto-Van Laere syndrome and a novel homozygous mutation c.1156T>C in the SLC52A3 gene, who presented at the age of 2.5 years with progressive brain stem dysfunction including ptosis, facial weakness, hearing loss, dysphagia, anarthria with bilateral vocal cord paralysis, and ataxic gait. She subsequently developed respiratory failure requiring tracheostomy and worsening dysphagia necessitating a gastrostomy. Following riboflavin supplementation, resolution of facial diplegia and ataxia, improvements in ptosis, and bulbar function including vocalization and respiration were noted. However, her sensorineural hearing loss remained unchanged. Similar to other cases of Brown-Vialetto-Van Laere syndrome, our patient responded favorably to early riboflavin supplementation with significant but not complete neurologic recovery.

The effects of van der Waals attractions on cloud droplet growth by coalescence

NASA Technical Reports Server (NTRS)

Rogers, Jan R.; Davis, Robert H.

1990-01-01

The inclusion of van der Waals attractions in the interaction between cloud droplets has been recently shown to significantly increase the collision efficiencies of the smaller droplets. In the current work, these larger values for the collision efficiencies are used in a population dynamics model of the droplet size distribution evolution with time, in hopes of at least partially resolving the long-standing paradox in cloud microphysics that predicted rates of the onset of precipitation are generally much lower than those which are observed. Evolutions of several initial cloud droplet spectra have been tracked in time. Size evolutions are compared as predicted from the use of collision efficiencies computed using two different models to allow for droplet-droplet contact: one which considers slip flow effects only, and one which considers the combined effects of van der Waals forces and slip flow. The rate at which the droplet mass density function shifts to larger droplet sizes is increased by typically 20-25 percent, when collision efficiencies which include van der Waals forces are used.

van der Waals Heterostructures with High Accuracy Rotational Alignment.

PubMed

Kim, Kyounghwan; Yankowitz, Matthew; Fallahazad, Babak; Kang, Sangwoo; Movva, Hema C P; Huang, Shengqiang; Larentis, Stefano; Corbet, Chris M; Taniguchi, Takashi; Watanabe, Kenji; Banerjee, Sanjay K; LeRoy, Brian J; Tutuc, Emanuel

2016-03-09

We describe the realization of van der Waals (vdW) heterostructures with accurate rotational alignment of individual layer crystal axes. We illustrate the approach by demonstrating a Bernal-stacked bilayer graphene formed using successive transfers of monolayer graphene flakes. The Raman spectra of this artificial bilayer graphene possess a wide 2D band, which is best fit by four Lorentzians, consistent with Bernal stacking. Scanning tunneling microscopy reveals no moiré pattern on the artificial bilayer graphene, and tunneling spectroscopy as a function of gate voltage reveals a constant density of states, also in agreement with Bernal stacking. In addition, electron transport probed in dual-gated samples reveals a band gap opening as a function of transverse electric field. To illustrate the applicability of this technique to realize vdW heterostructuctures in which the functionality is critically dependent on rotational alignment, we demonstrate resonant tunneling double bilayer graphene heterostructures separated by hexagonal boron-nitride dielectric.

Computational Investigation of Graphene-Carbon Nanotube-Polymer Composite

NASA Astrophysics Data System (ADS)

Jha, Sanjiv; Roth, Michael; Todde, Guido; Subramanian, Gopinath; Shukla, Manoj; Univ of Southern Mississippi Collaboration; US Army Engineer Research; Development Center 3909 Halls Ferry Road Vicksburg, MS 39180, USA Collaboration

Graphene is a single atom thick two dimensional carbon sheet where sp2 -hybridized carbon atoms are arranged in a honeycomb structure. The functionalization of graphene and carbon nanotubes (CNTs) with polymer is a route for developing high performance nanocomposite materials. We study the interfacial interactions among graphene, CNT, and Nylon 6 polymer using computational methods based on density functional theory (DFT) and empirical force-field. Our DFT calculations are carried out using Quantum-ESPRESSO electronic structure code with van der Waals functional (vdW-DF2), whereas the empirical calculations are performed using LAMMPS with the COMPASS force-field. Our results demonstrated that the interactions between (8,8) CNT and graphene, and between CNT/graphene and Nylon 6 consist mostly of van der Waals type. The computed Young's moduli indicated that the mechanical properties of carbon nanostructures are enhanced by their interactions with polymer. The presence of Stone-Wales (SW) defects lowered the Young's moduli of carbon nanostructures.

FDE-vdW: A van der Waals inclusive subsystem density-functional theory.

PubMed

Kevorkyants, Ruslan; Eshuis, Henk; Pavanello, Michele

2014-07-28

We present a formally exact van der Waals inclusive electronic structure theory, called FDE-vdW, based on the Frozen Density Embedding formulation of subsystem Density-Functional Theory. In subsystem DFT, the energy functional is composed of subsystem additive and non-additive terms. We show that an appropriate definition of the long-range correlation energy is given by the value of the non-additive correlation functional. This functional is evaluated using the fluctuation-dissipation theorem aided by a formally exact decomposition of the response functions into subsystem contributions. FDE-vdW is derived in detail and several approximate schemes are proposed, which lead to practical implementations of the method. We show that FDE-vdW is Casimir-Polder consistent, i.e., it reduces to the generalized Casimir-Polder formula for asymptotic inter-subsystems separations. Pilot calculations of binding energies of 13 weakly bound complexes singled out from the S22 set show a dramatic improvement upon semilocal subsystem DFT, provided that an appropriate exchange functional is employed. The convergence of FDE-vdW with basis set size is discussed, as well as its dependence on the choice of associated density functional approximant.

FDE-vdW: A van der Waals inclusive subsystem density-functional theory

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

Kevorkyants, Ruslan; Pavanello, Michele, E-mail: m.pavanello@rutgers.edu; Eshuis, Henk

2014-07-28

We present a formally exact van der Waals inclusive electronic structure theory, called FDE-vdW, based on the Frozen Density Embedding formulation of subsystem Density-Functional Theory. In subsystem DFT, the energy functional is composed of subsystem additive and non-additive terms. We show that an appropriate definition of the long-range correlation energy is given by the value of the non-additive correlation functional. This functional is evaluated using the fluctuation–dissipation theorem aided by a formally exact decomposition of the response functions into subsystem contributions. FDE-vdW is derived in detail and several approximate schemes are proposed, which lead to practical implementations of the method.more » We show that FDE-vdW is Casimir-Polder consistent, i.e., it reduces to the generalized Casimir-Polder formula for asymptotic inter-subsystems separations. Pilot calculations of binding energies of 13 weakly bound complexes singled out from the S22 set show a dramatic improvement upon semilocal subsystem DFT, provided that an appropriate exchange functional is employed. The convergence of FDE-vdW with basis set size is discussed, as well as its dependence on the choice of associated density functional approximant.« less

Nonlocal van der Waals functionals: The case of rare-gas dimers and solids

NASA Astrophysics Data System (ADS)

Tran, Fabien; Hutter, Jürg

2013-05-01

Recently, the nonlocal van der Waals (vdW) density functionals [M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004), 10.1103/PhysRevLett.92.246401] have attracted considerable attention due to their good performance for systems where weak interactions are important. Since the physics of dispersion is included in these functionals, they are usually more accurate and show less erratic behavior than the semilocal and hybrid methods. In this work, several variants of the vdW functionals have been tested on rare-gas dimers (from He2 to Kr2) and solids (Ne, Ar, and Kr) and their accuracy compared to standard semilocal approximations, supplemented or not by an atom-pairwise dispersion correction [S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys. 132, 154104 (2010), 10.1063/1.3382344]. An analysis of the results in terms of energy decomposition is also provided.

Generalization of the van der Pauw Method: Analyzing Longitudinal Magnetoresistance Asymmetry to Quantify Doping Gradients

NASA Astrophysics Data System (ADS)

Grayson, M.; Zhou, Wang; Yoo, Heun-Mo; Prabhu-Gaunkar, S.; Tiemann, L.; Reichl, C.; Wegscheider, W.

A longitudinal magnetoresistance asymmetry (LMA) between a positive and negative magnetic field is known to occur in both the extreme quantum limit and the classical Drude limit in samples with a nonuniform doping density. By analyzing the current stream function in van der Pauw measurement geometry, it is shown that the electron density gradient can be quantitatively deduced from this LMA in the Drude regime. Results agree with gradients interpolated from local densities calibrated across an entire wafer, establishing a generalization of the van der Pauw method to quantify density gradients. Results will be shown of various semoconductor systems where this method is applied, from bulk doped semiconductors, to exfoliated 2D materials. McCormick Catalyst Award from Northwestern University, EECS Bridge Funding, and AFOSR FA9550-15-1-0247.

Van der Waals model for phase transitions in thermoresponsive surface films.

PubMed

McCoy, John D; Curro, John G

2009-05-21

Phase transitions in polymeric surface films are studied with a simple model based on the van der Waals equation of state. Each chain is modeled by a single bead attached to the surface by an entropic-Hooke's law spring. The surface coverage is controlled by adjusting the chemical potential, and the equilibrium density profile is calculated with density functional theory. The interesting feature of this model is the multivalued nature of the density profile seen at low temperature. This van der Waals loop behavior is resolved with a Maxwell construction between a high-density phase near the wall and a low-density phase in a "vertical" phase transition. Signatures of the phase transition in experimentally measurable quantities are then found. Numerical calculations are presented for isotherms of surface pressure, for the Poisson ratio, and for the swelling ratio.

Rapid estimation of the electron correlation energy for van der Waals complexes RgX (Rg = Kr, Xe, X = Br, I)

NASA Astrophysics Data System (ADS)

Xinying, Li; Yongfang, Zhao; Xiaogong, Jing; Fengli, Liu; Fengyou, Hao

2006-01-01

We present the rules of electron correlation energies for RgX (Rg = Kr, Xe, X = Br, I) van der Waals (vdW) complex systems at CCSD(T) theoretical level with SDB-cc-pVQZ basis set by the Gaussian 98 program. A new method to derive the dispersion coefficient C6 by fitting the intermonomer electron correlation energies to C6R-6 function is introduced. The present C6 values are compared with the corresponding theoretical ones.

Inventarisatie van Functionele Gebruikerseisen voor een Geografisch Informatie Systeem (Plan of Action ’Survey of Functional Requirements for a Geographical Information System’)

DTIC Science & Technology

1991-11-07

bjlagen 1 ’X DCK- RAPPORTENCENTRALZ Frederikkazerle, Geb. 140 van den Burchlaan 31 9 2 0:3 1 ~Telefoon: 070-3166394/6395 6 Postbus 90701 2509 LS Den...DOELSTELLING 8 4 PROJECrORGANISATIE 9 5 WERKPLANNING 12 5.1 Uitgangspuflten 12 5.2 Analyse 12 5.3 Ontwerp en implementatie demonstrator 13 5.4...Evaiuatie 13 5.5 Rapportering 13 5.6 Inbrcng krijgsmacht 14 6 KWALITEITSZORG 15 7 CAPACITEIT 16 8 FINANCIERING 17 9 TIJDSPLANNING 18 BIJLAGE A: WERKPAKKETTEN

A comprehensive multiphonon spectral analysis in MoS2

NASA Astrophysics Data System (ADS)

Livneh, Tsachi; Spanier, Jonathan E.

2015-09-01

We present a comprehensive multiphonon Raman and complementary infrared analysis for bulk and monolayer MoS2. For the bulk the analysis consists of symmetry assignment from which we obtain a broad set of allowed second-order transitions at the high symmetry M, K and Γ Brillouin zone (BZ) points. The attribution of about 80 transitions of up to fifth order processes are proposed in the low temperature (95 K) resonant Raman spectrum measured with excitation energy of 1.96 eV, which is slightly shifted in energy from the A exciton. We propose that the main contributions come from four phonons: A1g (M), E12g (M1), E22g (M1) (TA‧ (M)) and E22g (M2) (LA‧ (M)). The last three are single degenerate phonons at M with an origin of the E12g (Γ) and E22g (Γ) phonons. Among the four phonons, we identify in the resonant Raman spectra all (but one) of the second-order overtones, combination and difference-bands and many of the third order bands. Consistent with the expectation that at the M point only combinations with the same inversion symmetry (g or u) are Raman-allowed, the contribution of combinations with the longitudinal acoustic (LA(M)) mode can not be considered with the above four phonons. Although minor, contributions from K point and possibly Γ-point phonons are also evident. The ‘2LA band’, measured at ˜460 cm-1 is reassigned. Supported by the striking similarity between this band, measured under off-resonant conditions, and recently published two phonon density of states, we explain the lower part of the band, previously attributed to 2LA(M), as being due to a van Hove singularity between K and M. The higher part, previously attributed exclusively to the A2u (Γ) phonon, is mostly due to the LA and LA‧ phonons at M. For the monolayer MoS2 the second-order phonon processes from the M and Γ BZ points are also analyzed and are discussed within similar framework to that of the bulk.

Density functional studies of the defect-induced electronic structure modifications in bilayer boronitrene

NASA Astrophysics Data System (ADS)

Ukpong, A. M.; Chetty, N.

2012-05-01

The van der Waals interaction-corrected density functional theory is used in this study to investigate the formation, energetic stability, and inter-layer cohesion in bilayer hexagonal boronitrene. The effect of inter-layer separation on the electronic structure is systematically investigated. The formation and energetic stability of intrinsic defects are also investigated at the equilibrium inter-layer separation. It is found that nonstoichiometric defects, and their complexes, that induce excess nitrogen or excess boron, in each case, are relatively more stable in the atmosphere that corresponds to the excess atomic species. The modifications of the electronic structure due to formation of complexes are also investigated. It is shown that van der Waals density functional theory gives an improved description of the cohesive properties but not the electronic structure in bilayer boronitrene compared to other functionals. We identify energetically favourable topological defects that retain the energy gap in the electronic structure, and discuss their implications for band gap engineering in low-n layer boronitrene insulators. The relative strengths and weaknesses of the functionals in predicting the properties of bilayer boronitrene are also discussed.

Importance of van der Waals interaction on structural, vibrational, and thermodynamic properties of NaCl

NASA Astrophysics Data System (ADS)

Marcondes, Michel L.; Wentzcovitch, Renata M.; Assali, Lucy V. C.

2018-05-01

Thermal equations of state (EOS) are essential in several scientific domains. However, experimental determination of EOS parameters may be limited at extreme conditions, therefore, ab initio calculations have become an important method to obtain them. Density functional theory (DFT) and its extensions with various degrees of approximations for the exchange and correlation (XC) energy is the method of choice, but large errors in the EOS parameters are still common. The alkali halides have been problematic from the onset of this field and the quest for appropriate DFT functionals for such ionic and relatively weakly bonded systems has remained an active topic of research. Here we use DFT + van der Waals functionals to calculate vibrational properties, thermal EOS, thermodynamic properties, and the B1 to B2 phase boundary of NaCl with high precision. Our results reveal a remarkable improvement over the performance of standard local density approximation and generalized gradient approximation functionals for all these properties and phase transition boundary, as well as great sensitivity of anharmonic effects on the choice of XC functional.

Chemical accuracy from quantum Monte Carlo for the benzene dimer.

PubMed

Azadi, Sam; Cohen, R E

2015-09-14

We report an accurate study of interactions between benzene molecules using variational quantum Monte Carlo (VMC) and diffusion quantum Monte Carlo (DMC) methods. We compare these results with density functional theory using different van der Waals functionals. In our quantum Monte Carlo (QMC) calculations, we use accurate correlated trial wave functions including three-body Jastrow factors and backflow transformations. We consider two benzene molecules in the parallel displaced geometry, and find that by highly optimizing the wave function and introducing more dynamical correlation into the wave function, we compute the weak chemical binding energy between aromatic rings accurately. We find optimal VMC and DMC binding energies of -2.3(4) and -2.7(3) kcal/mol, respectively. The best estimate of the coupled-cluster theory through perturbative triplets/complete basis set limit is -2.65(2) kcal/mol [Miliordos et al., J. Phys. Chem. A 118, 7568 (2014)]. Our results indicate that QMC methods give chemical accuracy for weakly bound van der Waals molecular interactions, comparable to results from the best quantum chemistry methods.

Atomically thin p-n junctions with van der Waals heterointerfaces.

PubMed

Lee, Chul-Ho; Lee, Gwan-Hyoung; van der Zande, Arend M; Chen, Wenchao; Li, Yilei; Han, Minyong; Cui, Xu; Arefe, Ghidewon; Nuckolls, Colin; Heinz, Tony F; Guo, Jing; Hone, James; Kim, Philip

2014-09-01

Semiconductor p-n junctions are essential building blocks for electronic and optoelectronic devices. In conventional p-n junctions, regions depleted of free charge carriers form on either side of the junction, generating built-in potentials associated with uncompensated dopant atoms. Carrier transport across the junction occurs by diffusion and drift processes influenced by the spatial extent of this depletion region. With the advent of atomically thin van der Waals materials and their heterostructures, it is now possible to realize a p-n junction at the ultimate thickness limit. Van der Waals junctions composed of p- and n-type semiconductors--each just one unit cell thick--are predicted to exhibit completely different charge transport characteristics than bulk heterojunctions. Here, we report the characterization of the electronic and optoelectronic properties of atomically thin p-n heterojunctions fabricated using van der Waals assembly of transition-metal dichalcogenides. We observe gate-tunable diode-like current rectification and a photovoltaic response across the p-n interface. We find that the tunnelling-assisted interlayer recombination of the majority carriers is responsible for the tunability of the electronic and optoelectronic processes. Sandwiching an atomic p-n junction between graphene layers enhances the collection of the photoexcited carriers. The atomically scaled van der Waals p-n heterostructures presented here constitute the ultimate functional unit for nanoscale electronic and optoelectronic devices.

Van Allen Probes Science Gateway: A Centralized Data Access Point

NASA Astrophysics Data System (ADS)

Romeo, G.; Barnes, R. J.; Ukhorskiy, A. Y.; Sotirelis, T.; Stephens, G. K.; Kessel, R.; Potter, M.

2015-12-01

The Van Allen Probes Science Gateway acts a centralized interface to the instrument Science Operation Centers (SOCs), provides mission planning tools, and hosts a number of science related activities such as the mission bibliography. Most importantly, the Gateway acts as the primary site for processing and delivering the Van Allen Probes Space Weather data to users. Over the past years, the web-site has been completely redesigned with the focus on easier navigation and improvements of the existing tools such as the orbit plotter, position calculator and magnetic footprint tool. In addition, a new data plotting facility has been added. Based on HTML5, which allows users to interactively plot Van Allen Probes science and space weather data. The user can tailor the tool to display exactly the plot they wish to see and then share this with other users via either a URL or by QR code. Various types of plots can be created, including, simple time series, data plotted as a function of orbital location, and time versus L-Shell, capability of visualizing data from both probes (A & B) on the same plot. In cooperation with all Van Allen Probes Instrument SOCs, the Science Gateway will soon be able to serve higher level data products (Level 3), and to visualize them via the above mentioned HTML5 interface. Users will also be able to create customized CDF files on the fly.

The role of collective motion in the ultrafast charge transfer in van der Waals heterostructures

DOE PAGES

Wang, Han; Bang, Junhyeok; Sun, Yiyang; ...

2016-05-10

Here, the success of van der Waals (vdW) heterostructures, made of graphene, metal dichalcogenides, and other layered materials, hinges on the understanding of charge transfer across the interface as the foundation for new device concepts and applications. In contrast to conventional heterostructures, where a strong interfacial coupling is essential to charge transfer, recent experimental findings indicate that vdW heterostructues can exhibit ultra-fast charge transfer despite the weak binding of the heterostructure. Using time-dependent density functional theory molecular dynamics, we identify a strong dynamic coupling between the vdW layers associated with charge transfer. This dynamic coupling results in rapid nonlinear coherentmore » charge oscillations which constitute a purely electronic phenomenon and are shown to be a general feature of vdW heterostructures provided they have a critical minimum dipole coupling. Application to MoS2/WS2 heterostructure yields good agreement with experiment, indicating near complete charge transfer within a timescale of 100 fs.The success of van der Waals heterostructures made of graphene, metal dichalcogenides and other layered materials, hinges on the understanding of charge transfer across the interface as the foundation for new device concepts and applications. In contrast to conventional heterostructures, where a strong interfacial coupling is essential to charge transfer, recent experimental findings indicate that van der Waals heterostructues can exhibit ultrafast charge transfer despite the weak binding of these heterostructures. Here we find, using time-dependent density functional theory molecular dynamics, that the collective motion of excitons at the interface leads to plasma oscillations associated with optical excitation. By constructing a simple model of the van der Waals heterostructure, we show that there exists an unexpected criticality of the oscillations, yielding rapid charge transfer across the interface. Application to the MoS2/WS2 heterostructure yields good agreement with experiments, indicating near complete charge transfer within a timescale of 100 fs.« less

The role of collective motion in the ultrafast charge transfer in van der Waals heterostructures

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

Wang, Han; Bang, Junhyeok; Sun, Yiyang

Here, the success of van der Waals (vdW) heterostructures, made of graphene, metal dichalcogenides, and other layered materials, hinges on the understanding of charge transfer across the interface as the foundation for new device concepts and applications. In contrast to conventional heterostructures, where a strong interfacial coupling is essential to charge transfer, recent experimental findings indicate that vdW heterostructues can exhibit ultra-fast charge transfer despite the weak binding of the heterostructure. Using time-dependent density functional theory molecular dynamics, we identify a strong dynamic coupling between the vdW layers associated with charge transfer. This dynamic coupling results in rapid nonlinear coherentmore » charge oscillations which constitute a purely electronic phenomenon and are shown to be a general feature of vdW heterostructures provided they have a critical minimum dipole coupling. Application to MoS2/WS2 heterostructure yields good agreement with experiment, indicating near complete charge transfer within a timescale of 100 fs.The success of van der Waals heterostructures made of graphene, metal dichalcogenides and other layered materials, hinges on the understanding of charge transfer across the interface as the foundation for new device concepts and applications. In contrast to conventional heterostructures, where a strong interfacial coupling is essential to charge transfer, recent experimental findings indicate that van der Waals heterostructues can exhibit ultrafast charge transfer despite the weak binding of these heterostructures. Here we find, using time-dependent density functional theory molecular dynamics, that the collective motion of excitons at the interface leads to plasma oscillations associated with optical excitation. By constructing a simple model of the van der Waals heterostructure, we show that there exists an unexpected criticality of the oscillations, yielding rapid charge transfer across the interface. Application to the MoS2/WS2 heterostructure yields good agreement with experiments, indicating near complete charge transfer within a timescale of 100 fs.« less

Characterization of Radar Signals Using Neural Networks

DTIC Science & Technology

1990-12-01

e***e*e*eeeeeeeeeeeesseeeeeese*eee*e*e************s /* Function Name: load.input.ptterns Number: 4.1 /* Description: This function determines wether ...XSE.last.layer Number: 8.5 */ /* Description: The function determines wether to backpropate the *f /* parameter by the sigmoidal or linear update...Sigmoidal Function," Mathematics of Control, Signals and Systems, 2:303-314 (March 1989). 6. Dayhoff, Judith E. Neural Network Architectures. New York: Van

AtHMA4 Drives Natural Variation in Leaf Zn Concentration of Arabidopsis thaliana

PubMed Central

Chen, Zi-Ru; Kuang, Lu; Gao, Yi-Qun; Wang, Ya-Ling; Salt, David E.; Chao, Dai-Yin

2018-01-01

Zinc (Zn) is an essential element for plant growth and development, and Zn derived from crop plants in the diet is also important for human health. Here, we report that genetic variation in Heavy Metal-ATPase 4 (HMA4) controls natural variation in leaf Zn content. Investigation of the natural variation in leaf Zn content in a world-wide collection of 349 Arabidopsis thaliana wild collected accessions identified two accessions, Van-0 and Fab-2, which accumulate significantly lower Zn when compared with Col-0. Both quantitative trait loci (QTL) analysis and bulked segregant analysis (BSA) identified HMA4 as a strong candidate accounting for this variation in leaf Zn concentration. Genetic complementation experiments confirmed this hypothesis. Sequence analysis revealed that a 1-bp deletion in the third exon of HMA4 from Fab-2 is responsible for the lose of function of HMA4 driving the low Zn observed in Fab-2. Unlike in Fab-2 polymorphisms in the promoter region were found to be responsible for the weak function of HMA4 in Van-0. This is supported by both an expression analysis of HMA4 in Van-0 and through a series of T-DNA insertion mutants which generate truncated HMA4 promoters in the Col-0 background. In addition, we also observed that Fab-2, Van-0 and the hma4-2 null mutant in the Col-0 background show enhanced resistance to a combination of high Zn and high Cd in the growth medium, raising the possibility that variation at HMA4 may play a role in environmental adaptation. PMID:29545819

AtHMA4 Drives Natural Variation in Leaf Zn Concentration of Arabidopsis thaliana.

PubMed

Chen, Zi-Ru; Kuang, Lu; Gao, Yi-Qun; Wang, Ya-Ling; Salt, David E; Chao, Dai-Yin

2018-01-01

Zinc (Zn) is an essential element for plant growth and development, and Zn derived from crop plants in the diet is also important for human health. Here, we report that genetic variation in Heavy Metal-ATPase 4 ( HMA4 ) controls natural variation in leaf Zn content. Investigation of the natural variation in leaf Zn content in a world-wide collection of 349 Arabidopsis thaliana wild collected accessions identified two accessions, Van-0 and Fab-2, which accumulate significantly lower Zn when compared with Col-0. Both quantitative trait loci (QTL) analysis and bulked segregant analysis (BSA) identified HMA4 as a strong candidate accounting for this variation in leaf Zn concentration. Genetic complementation experiments confirmed this hypothesis. Sequence analysis revealed that a 1-bp deletion in the third exon of HMA4 from Fab-2 is responsible for the lose of function of HMA4 driving the low Zn observed in Fab-2. Unlike in Fab-2 polymorphisms in the promoter region were found to be responsible for the weak function of HMA4 in Van-0. This is supported by both an expression analysis of HMA4 in Van-0 and through a series of T-DNA insertion mutants which generate truncated HMA4 promoters in the Col-0 background. In addition, we also observed that Fab-2, Van-0 and the hma4-2 null mutant in the Col-0 background show enhanced resistance to a combination of high Zn and high Cd in the growth medium, raising the possibility that variation at HMA4 may play a role in environmental adaptation.

Increase of posterior connectivity in aging within the Ventral Attention Network: A functional connectivity analysis using independent component analysis.

PubMed

Deslauriers, Johnathan; Ansado, Jennyfer; Marrelec, Guillaume; Provost, Jean-Sébastien; Joanette, Yves

2017-02-15

Multiple studies have found neurofunctional changes in normal aging in a context of selective attention. Furthermore, many articles report intrahemispheric alteration in functional networks. However, little is known about age-related changes within the Ventral Attention Network (VAN), which underlies selective attention. The aim of this study is to examine age-related changes within the VAN, focusing on connectivity between its regions. Here we report our findings on the analysis of 27 participants' (13 younger and 14 older healthy adults) BOLD signals as well as their performance on a letter-matching task. We identified the VAN independently for both groups using spatial independent component analysis. Three main findings emerged: First, younger adults were faster and more accurate on the task. Second, older adults had greater connectivity among posterior regions (right temporoparietal junction, right superior parietal lobule, right middle temporal gyrus and left cerebellum crus I) than younger adults but lower connectivity among anterior regions (right anterior insula, right medial superior frontal gyrus and right middle frontal gyrus). Older adults also had more connectivity between anterior and posterior regions than younger adults. Finally, correlations between connectivity and response time on the task showed a trend toward connectivity in posterior regions for the older group and in anterior regions for the younger group. Thus, this study shows that intrahemispheric neurofunctional changes in aging also affect the VAN. The results suggest that, in contexts of selective attention, posterior regions increased in importance for older adults, while anterior regions had reduced centrality. Copyright © 2016 Elsevier B.V. All rights reserved.

van der Waals torque

NASA Astrophysics Data System (ADS)

Esquivel-Sirvent, Raul; Schatz, George

2014-03-01

The theory of generalized van der Waals forces by Lifshtz when applied to optically anisotropic media predicts the existence of a torque. In this work we present a theoretical calculation of the van der Waals torque for two systems. First we consider two isotropic parallel plates where the anisotropy is induced using an external magnetic field. The anisotropy will in turn induce a torque. As a case study we consider III-IV semiconductors such as InSb that can support magneto plasmons. The calculations of the torque are done in the Voigt configuration, that occurs when the magnetic field is parallel to the surface of the slabs. The change in the dielectric function as the magnetic field increases has the effect of decreasing the van der Waals force and increasing the torque. Thus, the external magnetic field is used to tune both the force and torque. The second example we present is the use of the torque in the non retarded regime to align arrays of nano particle slabs. The torque is calculated within Barash and Ginzburg formalism in the nonretarded limit, and is quantified by the introduction of a Hamaker torque constant. Calculations are conducted between anisotropic slabs of materials including BaTiO3 and arrays of Ag nano particles. Depending on the shape and arrangement of the Ag nano particles the effective dielectric function of the array can be tuned as to make it more or less anisotropic. We show how this torque can be used in self assembly of arrays of nano particles. ref. R. Esquivel-Sirvent, G. C. Schatz, Phys. Chem C, 117, 5492 (2013). partial support from DGAPA-UNAM.

Accurate van der Waals coefficients from density functional theory

PubMed Central

Tao, Jianmin; Perdew, John P.; Ruzsinszky, Adrienn

2012-01-01

The van der Waals interaction is a weak, long-range correlation, arising from quantum electronic charge fluctuations. This interaction affects many properties of materials. A simple and yet accurate estimate of this effect will facilitate computer simulation of complex molecular materials and drug design. Here we develop a fast approach for accurate evaluation of dynamic multipole polarizabilities and van der Waals (vdW) coefficients of all orders from the electron density and static multipole polarizabilities of each atom or other spherical object, without empirical fitting. Our dynamic polarizabilities (dipole, quadrupole, octupole, etc.) are exact in the zero- and high-frequency limits, and exact at all frequencies for a metallic sphere of uniform density. Our theory predicts dynamic multipole polarizabilities in excellent agreement with more expensive many-body methods, and yields therefrom vdW coefficients C6, C8, C10 for atom pairs with a mean absolute relative error of only 3%. PMID:22205765

Primary and secondary particle contributions to the depth dose distribution in a phantom shielded from solar flare and Van Allen protons

NASA Technical Reports Server (NTRS)

Santoro, R. T.; Claiborne, H. C.; Alsmiller, R. G., Jr.

1972-01-01

Calculations have been made using the nucleon-meson transport code NMTC to estimate the absorbed dose and dose equivalent distributions in astronauts inside space vehicles bombarded by solar flare and Van Allen protons. A spherical shell shield of specific radius and thickness with a 30-cm-diam. tissue ball at the geometric center was used to simulate the spacecraft-astronaut configuration. The absorbed dose and the dose equivalent from primary protons, secondary protons, heavy nuclei, charged pions, muons, photons, and positrons and electrons are given as a function of depth in the tissue phantom. Results are given for solar flare protons with a characteristic rigidity of 100 MV and for Van Allen protons in a 240-nautical-mile circular orbit at 30 degree inclination angle incident on both 20-g/sq cm-thick aluminum and polyethylene spherical shell shields.

Oscillatory dynamics in the dorsal and ventral attention networks during the reorienting of attention.

PubMed

Proskovec, Amy L; Heinrichs-Graham, Elizabeth; Wiesman, Alex I; McDermott, Timothy J; Wilson, Tony W

2018-05-01

The ability to reorient attention within the visual field is central to daily functioning, and numerous fMRI studies have shown that the dorsal and ventral attention networks (DAN, VAN) are critical to such processes. However, despite the instantaneous nature of attentional shifts, the dynamics of oscillatory activity serving attentional reorientation remain poorly characterized. In this study, we utilized magnetoencephalography (MEG) and a Posner task to probe the dynamics of attentional reorienting in 29 healthy adults. MEG data were transformed into the time-frequency domain and significant oscillatory responses were imaged using a beamformer. Voxel time series were then extracted from peak voxels in the functional beamformer images. These time series were used to quantify the dynamics of attentional reorienting, and to compute dynamic functional connectivity. Our results indicated strong increases in theta and decreases in alpha and beta activity across many nodes in the DAN and VAN. Interestingly, theta responses were generally stronger during trials that required attentional reorienting relative to those that did not, while alpha and beta oscillations were more dynamic, with many regions exhibiting significantly stronger responses during non-reorienting trials initially, and the opposite pattern during later processing. Finally, stronger functional connectivity was found following target presentation (575-700 ms) between bilateral superior parietal lobules during attentional reorienting. In sum, these data show that visual attention is served by multiple cortical regions within the DAN and VAN, and that attentional reorienting processes are often associated with spectrally-specific oscillations that have largely distinct spatiotemporal dynamics. © 2018 Wiley Periodicals, Inc.

Genetics Home Reference: achromatopsia

MedlinePlus

... NW, Roosing S, van Schooneveld MJ, van Lith-Verhoeven JJ, van Moll-Ramirez N, van den Born LI, ... van Schooneveld MJ, Strom TM, van Lith-Verhoeven JJ, Lotery AJ, van Moll-Ramirez N, Leroy BP, ...

Van der Waals Epitaxy of Functional Oxide Heterostructures

NASA Astrophysics Data System (ADS)

Chu, Ying-Hao

In the diligent pursuit of low-power consumption, multifunctional, and environmentally friendly electronics, more sophisticated requirements on functional materials are on demand. Recently, the discovery of 2D layered materials has created a revolution to this field. Pioneered by graphene, these new 2D materials exhibit abundant unusual physical phenomena that is undiscovered in bulk forms. These materials are characterized with their layer form and almost pure 2D electronic behavior. The confinement of charge and heat transport at such ultrathin planes offers possibilities to overcome the bottleneck of present device development in thickness limitation, and thus push the technologies into next generation. Van der Waals epitaxy, an epitaxial growth method to combine 2D and 3D materials, is one of current reliable manufacturing processes to fabricate 2D materials by growing these 2D materials epitaxially on 3D materials. Then, transferring the 2D materials to the substrates for practical applications. In the mean time, van der Waals epitaxy has also been used to create free-standing 3D materials by growing 3D materials on 2D materials and then removing them from 2D materials since the interfacial boding between 2D and 3D materials should be weak van der Waals bonds. In this study, we intend to take the same concept, but to integrate a family of functional materials in order to open new avenue to flexible electronics. Due to the interplay of lattice, charge, orbital, and spin degrees of freedom, correlated electrons in oxides generate a rich spectrum of competing phases and physical properties. Recently, lots of studies have suggested that oxide heterostructures provide a powerful route to create and manipulate the degrees of freedom and offer new possibilities for next generation devices, thus create a new playground for researchers to investigate novel physics and the emergence of fascinating states of condensed matter. In this talk, we use a 2D layered material as the substrate. And we take several oxides as examples to demonstrate a pathway to integrate 3D functional oxides on 2D layered materials.

Phosphorus allotropes: Stability of black versus red phosphorus re-examined by means of the van der Waals inclusive density functional method

NASA Astrophysics Data System (ADS)

Aykol, Muratahan; Doak, Jeff W.; Wolverton, C.

2017-06-01

We evaluate the energetic stabilities of white, red, and black allotropes of phosphorus using density functional theory (DFT) and hybrid functional methods, van der Waals (vdW) corrections (DFT+vdW and hybrid+vdW), vdW density functionals, and random phase approximation (RPA). We find that stability of black phosphorus over red-V (i.e., the violet form) is not ubiquitous among these methods, and the calculated enthalpies for the reaction phosphorus (red-V)→phosphorus (black) are scattered between -20 and 40 meV/atom. With local density and generalized gradient approximations, and hybrid functionals, mean absolute errors (MAEs) in densities of P allotropes relative to experiments are found to be around 10%-25%, whereas with vdW-inclusive methods, MAEs in densities drop below ˜5 %. While the inconsistency among the density functional methods could not shed light on the stability puzzle of black versus red phosphorus, comparison of their accuracy in predicting densities and the supplementary RPA results on relative stabilities indicate that opposite to the common belief, black and red phosphorus are almost degenerate, or the red-V (violet) form of phosphorus might even be the ground state.

Hybrid, Gate-Tunable, van der Waals p–n Heterojunctions from Pentacene and MoS 2

DOE PAGES

Jariwala, Deep; Howell, Sarah L.; Chen, Kan-Sheng; ...

2015-12-18

The recent emergence of a wide variety of two-dimensional (2D) materials has created new opportunities for device concepts and applications. In particular, the availability of semiconducting transition metal dichalcogenides, in addition to semimetallic graphene and insulating boron nitride, has enabled the fabrication of “all 2D” van der Waals heterostructure devices. Furthermore, the concept of van der Waals heterostructures has the potential to be significantly broadened beyond layered solids. For example, molecular and polymeric organic solids, whose surface atoms possess saturated bonds, are also known to interact via van der Waals forces and thus offer an alternative for scalable integration withmore » 2D materials. Here, we demonstrate the integration of an organic small molecule p-type semiconductor, pentacene, with a 2D n-type semiconductor, MoS2. The resulting p–n heterojunction is gate-tunable and shows asymmetric control over the antiambipolar transfer characteristic. In addition, the pentacene/MoS2 heterojunction exhibits a photovoltaic effect attributable to type II band alignment, which suggests that MoS2 can function as an acceptor in hybrid solar cells.« less

Hybrid, Gate-Tunable, van der Waals p–n Heterojunctions from Pentacene and MoS 2

DOE PAGES

Jariwala, Deep; Howell, Sarah L.; Chen, Kan -Sheng; ...

2015-12-10

Here, the recent emergence of a wide variety of two-dimensional (2D) materials has created new opportunities for device concepts and applications. In particular, the availability of semiconducting transition metal dichalcogenides, in addition to semimetallic graphene and insulating boron nitride, has enabled the fabrication of “all 2D” van der Waals heterostructure devices. Furthermore, the concept of van der Waals heterostructures has the potential to be significantly broadened beyond layered solids. For example, molecular and polymeric organic solids, whose surface atoms possess saturated bonds, are also known to interact via van der Waals forces and thus offer an alternative for scalable integrationmore » with 2D materials. Here, we demonstrate the integration of an organic small molecule p-type semiconductor, pentacene, with a 2D n-type semiconductor, MoS 2. The resulting p–n heterojunction is gate-tunable and shows asymmetric control over the antiambipolar transfer characteristic. In addition, the pentacene/MoS 2 heterojunction exhibits a photovoltaic effect attributable to type II band alignment, which suggests that MoS 2 can function as an acceptor in hybrid solar cells.« less

Hybrid, Gate-Tunable, van der Waals p–n Heterojunctions from Pentacene and MoS 2

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

Jariwala, Deep; Howell, Sarah L.; Chen, Kan -Sheng

Here, the recent emergence of a wide variety of two-dimensional (2D) materials has created new opportunities for device concepts and applications. In particular, the availability of semiconducting transition metal dichalcogenides, in addition to semimetallic graphene and insulating boron nitride, has enabled the fabrication of “all 2D” van der Waals heterostructure devices. Furthermore, the concept of van der Waals heterostructures has the potential to be significantly broadened beyond layered solids. For example, molecular and polymeric organic solids, whose surface atoms possess saturated bonds, are also known to interact via van der Waals forces and thus offer an alternative for scalable integrationmore » with 2D materials. Here, we demonstrate the integration of an organic small molecule p-type semiconductor, pentacene, with a 2D n-type semiconductor, MoS 2. The resulting p–n heterojunction is gate-tunable and shows asymmetric control over the antiambipolar transfer characteristic. In addition, the pentacene/MoS 2 heterojunction exhibits a photovoltaic effect attributable to type II band alignment, which suggests that MoS 2 can function as an acceptor in hybrid solar cells.« less

Glycopeptide Resistance vanA Operons in Paenibacillus Strains Isolated from Soil

PubMed Central

Guardabassi, Luca; Perichon, Bruno; van Heijenoort, Jean; Blanot, Didier; Courvalin, Patrice

2005-01-01

The sequence and gene organization of the van operons in vancomycin (MIC of >256 μg/ml)- and teicoplanin (MIC of ≥32 μg/ml)-resistant Paenibacillus thiaminolyticus PT-2B1 and Paenibacillus apiarius PA-B2B isolated from soil were determined. Both operons had regulatory (vanR and vanS), resistance (vanH, vanA, and vanX), and accessory (vanY, vanZ, and vanW) genes homologous to the corresponding genes in enterococcal vanA and vanB operons. The vanAPT operon in P. thiaminolyticus PT-2B1 had the same gene organization as that of vanA operons whereas vanAPA in P. apiarius PA-B2B resembled vanB operons due to the presence of vanW upstream from the vanHAX cluster but was closer to vanA operons in sequence. Reference P. apiarius strains NRRL B-4299 and NRRL B-4188 were found to harbor operons indistinguishable from vanAPA by PCR mapping, restriction fragment length polymorphism, and partial sequencing, suggesting that this operon was species specific. As in enterococci, resistance was inducible by glycopeptides and associated with the synthesis of pentadepsipeptide peptidoglycan precursors ending in d-Ala-d-Lac, as demonstrated by d,d-dipeptidase activities, high-pressure liquid chromatography, and mass spectrometry. The precursors differed from those in enterococci by the presence of diaminopimelic acid instead of lysine in the peptide chain. Altogether, the results are compatible with the notion that van operons in soil Paenibacillus strains and in enterococci have evolved from a common ancestor. PMID:16189102

Glycopeptide resistance vanA operons in Paenibacillus strains isolated from soil.

PubMed

Guardabassi, Luca; Perichon, Bruno; van Heijenoort, Jean; Blanot, Didier; Courvalin, Patrice

2005-10-01

The sequence and gene organization of the van operons in vancomycin (MIC of >256 microg/ml)- and teicoplanin (MIC of > or =32 microg/ml)-resistant Paenibacillus thiaminolyticus PT-2B1 and Paenibacillus apiarius PA-B2B isolated from soil were determined. Both operons had regulatory (vanR and vanS), resistance (vanH, vanA, and vanX), and accessory (vanY, vanZ, and vanW) genes homologous to the corresponding genes in enterococcal vanA and vanB operons. The vanA(PT) operon in P. thiaminolyticus PT-2B1 had the same gene organization as that of vanA operons whereas vanA(PA) in P. apiarius PA-B2B resembled vanB operons due to the presence of vanW upstream from the vanHAX cluster but was closer to vanA operons in sequence. Reference P. apiarius strains NRRL B-4299 and NRRL B-4188 were found to harbor operons indistinguishable from vanA(PA) by PCR mapping, restriction fragment length polymorphism, and partial sequencing, suggesting that this operon was species specific. As in enterococci, resistance was inducible by glycopeptides and associated with the synthesis of pentadepsipeptide peptidoglycan precursors ending in D-Ala-D-Lac, as demonstrated by D,D-dipeptidase activities, high-pressure liquid chromatography, and mass spectrometry. The precursors differed from those in enterococci by the presence of diaminopimelic acid instead of lysine in the peptide chain. Altogether, the results are compatible with the notion that van operons in soil Paenibacillus strains and in enterococci have evolved from a common ancestor.

New liquid chromatography-tandem mass spectrometry method for routine TDM of vancomycin in patients with both normal and impaired renal functions and comparison with results of polarization fluoroimmunoassay in light of varying creatinine concentrations.

PubMed

Brozmanová, Hana; Kacířová, Ivana; Uřinovská, Romana; Šištík, Pavel; Grundmann, Milan

2017-06-01

A new LC-MS/MS method with simple sample extraction and a relatively short period of vancomycin analysis for routine therapeutic drug monitoring was developed and validated. 50μL serum was precipitated using 20μL 33% trichloroacetic acid and 0.5mol/L NH 4 OH was added to increase pH before analysis. A RP BEH C18, 1.7μm, 2.1×50mm column maintained at 30°C and tobramycin as internal standard were used. Mass detection was performed in positive electrospray mode. The results obtained with LC-MS/MS method were correlated with an FPIA assay (Abbott AxSYM) using mouse monoclonal antibody. Subjects were divided into three groups according to creatinine levels (53.5±19.1, 150.2±48.4, 471.7±124.7μmol/L) and Passing-Bablok regression analysis and Bland-Altman analysis were used to compare vancomycin concentrations. The results of subjects with both normal and higher creatinine levels correlated very well and the linear regression model equations were near ideal (LC-MS VAN =0.947×Abbott VAN +0.192 and LC-MS VAN =0.973×Abbott VAN -0.411 respectively). Dialyzed patients with the highest creatinine levels showed about 14% greater vancomycin concentration with the FPIA assay (LC-MS VAN =0.866×Abbott VAN +2.127). This overestimation probably due to the presence of the metabolite CDP ought not to be of clinical relevance owing to the wide range of recommended vancomycin concentration. Copyright © 2017 Elsevier B.V. All rights reserved.

Comparative analysis of lactic acidosis induced by linezolid and vancomycin therapy using cohort and case-control studies of incidence and associated risk factors.

PubMed

Mori, Nobuaki; Kamimura, Yoshio; Kimura, Yuki; Hirose, Shoko; Aoki, Yasuko; Bito, Seiji

2018-04-01

Lactic acidosis is a rare complication of linezolid (LZD) therapy, and its incidence and risk factors remain unknown. This study aimed to compare the incidence of LZD-associated lactic acidosis (LALA) and vancomycin (VAN)-associated lactic acidosis (VALA) and investigate the risk factors for LALA. We performed a retrospective cohort study using propensity score-matched analyses comparing the incidence of lactic acidosis between LZD and VAN therapy. We included adult patients administered LZD or VAN between April 2014 and March 2016 and extracted patient baseline data. In a case-control study, we identified the risk factors of lactic acidosis in patients treated with LZD. We identified 94 and 313 patients who were administered LZD and VAN, respectively. The incidence of lactic acidosis after LZD and VAN therapy was 10.6 and 0.3%, respectively. After propensity score-matched analyses, the incidence of lactic acidosis with LZD therapy was significantly higher than that with VAN therapy [10.0% (8/80) vs. 0% (0/80), respectively; risk difference, 0.1; 95% confidence interval (CI), 0.03-0.17; p = 0.004]. In a case-control study, 10 patients with LALA were matched to 20 non-lactic acidosis patients by age and sex. Patients with LALA were more likely to have renal insufficiency than non-lactic acidosis patients that were in the univariate analysis (odds ratio, 7.4; 95% CI, 1.0-84.4; p = 0.02). This study indicates that LALA occurs more frequently than VALA does and is associated with renal insufficiency. Therefore, close monitoring of kidney function and serum lactate is recommended during LZD therapy.

Diversity of Tn1546 in vanA-positive Enterococcus faecium clinical isolates with VanA, VanB, and VanD phenotypes and susceptibility to vancomycin.

PubMed

Cha, J O; Yoo, J I; Kim, H K; Kim, H S; Yoo, J S; Lee, Y S; Jung, Y H

2013-10-01

To investigate diversity in the vanA cluster in Enterococcus faecium isolates from nontertiary hospitals. We identified 43 vanA-positive Ent. faecium isolates, including two vancomycin-susceptible isolates, from hospitals between 2003 and 2006. Of these isolates, >85% were resistant to ampicillin, erythromycin and ciprofloxacin. The vanA cluster was classified into six types using overlapping PCR, but the prototype transposon Tn1546 was not found. Most vanA-positive vancomycin-resistant Enterococcus (VRE) carried IS1216V and belonged to Type III (58·1%) or Type II (20·9%). vanY, vanZ and IS1216V were observed in the left and right ends of Type III with long-range PCR. IS1216V was also observed within vanS and vanX in the two vancomycin-susceptible isolates and in two vancomycin-resistant isolates. No VRE isolates with VanB and VanD phenotypes contained point mutations in vanS, unlike in previous reports. Sequence types (STs) of all isolates belonged to clonal complex 17, and ST78 was predominant. Insertion sequences, especially IS1216V, cause structural variation in the vanA cluster. We report the first observation of vanY and vanZ at the left end of Tn1546 in clinical isolates. This is the first report of the frequency of vancomycin resistance and diversity of Tn1546 in vanA-positive Ent. faecium isolates from nontertiary hospitals. © 2013 The Society for Applied Microbiology.

Peeling off an elastica from a smooth attractive substrate

NASA Astrophysics Data System (ADS)

Oyharcabal, Xabier; Frisch, Thomas

2005-03-01

Using continuum mechanics, we study theoretically the unbinding of an inextensible rod with free ends attracted by a smooth substrate and submitted to a vertical force. We use the elastica model in a medium-range van der Waals potential. We numerically solve a nonlinear boundary value problem and obtain the force-stretching relation at zero temperature. We obtain the critical force for which the rod unbinds from the substrate as a function of three dimensionless parameters, and we find two different regimes of adhesion. We study analytically the contact potential case as the van der Waals radius goes to zero.

Van der Waals corrected DFT study of adsorption of groups VA and VIA hydrides on graphene monoxide

NASA Astrophysics Data System (ADS)

Notash, M. Yaghoobi; Ebrahimzadeh, A. Rastkar

2016-06-01

Adsorption properties of H2O, H2S, NH3 and PH3 on graphene monoxide (GMO) nano flack are investigated using density functional theory (DFT). Calculations were carried out by van der Waals correction and general gradient approximation. The adsorption energies and charge transfer between species are obtained and discussed for the considered positions of adsorbate molecules. Charge transfer analysis show that the gas molecules act as an electron acceptor in all cases. The analysis of the adsorption energies suggest GMO can be a good candidate for the adsorption of these molecules.

Van der Woude syndrome: Management in the mixed dentition.

PubMed

Agarwal, Sonahita; Dinesh, M R; Dharma, R M; Amarnath, B C

2013-01-01

This article presents the case of a patient with Van der Woude syndrome treated with orthodontic and orthopedic intervention in the mixed dentition stage. The patient had a bilateral cleft of the lip and alveolus accompanied by lip pits on the lower lip. Intra-orally, there was bilateral anterior and posterior cross-bite with a collapsed maxilla. The maxillary transverse deficiency was managed with orthopedic expansion and the second phase of treatment involved secondary alveolar bone grafting followed by retention with functional regulator-3. The mild maxillary retrognathia and deficient lip support was managed with dental compensation.

Van der Woude syndrome: Management in the mixed dentition

PubMed Central

Agarwal, Sonahita; Dinesh, M. R.; Dharma, R. M.; Amarnath, B. C.

2013-01-01

This article presents the case of a patient with Van der Woude syndrome treated with orthodontic and orthopedic intervention in the mixed dentition stage. The patient had a bilateral cleft of the lip and alveolus accompanied by lip pits on the lower lip. Intra-orally, there was bilateral anterior and posterior cross-bite with a collapsed maxilla. The maxillary transverse deficiency was managed with orthopedic expansion and the second phase of treatment involved secondary alveolar bone grafting followed by retention with functional regulator-3. The mild maxillary retrognathia and deficient lip support was managed with dental compensation. PMID:23853466

Beslisbevoegdheden en Verantwoordelijkheden van de Uitgestegen Soldaat. Deel A: Verplaatsen van Beslisbevoegdheden (Authority and Responsibility of the Dismounted Soldier. Part A. Empowering the Dismounted Soldier)

DTIC Science & Technology

2007-04-01

en verantwoordelijkheden van de uitgestegen soldaat Deel A: verplaatsen van beslisbevoegdheden Datumn april 2007 Auteur (s) R. de Bruin ITE. van Bernmel...Admiraal, Bureau SMP Auteur (s) R. de Bruin Program maleider Projectleider I.E. van Bemnmel dr. W.A. Lotens, A.J. van Vliet, A.J. van Vijet TNO Defensie en...Leadership Theory en wordt relevant geacht voor de ontvangers van aanvullende beslisbevoegdheden. 2.1.3 Het oogmerk van de hogere commandant Een ander

Kinematic Modeling of the 2011, Mw7.1 Van, Eastern Turkey Earthquake Using Teleseismic, Regional and GPS Data

NASA Astrophysics Data System (ADS)

Konca, A.

2013-12-01

A kinematic model for the Mw7.1 2011 Van Earthquake was obtained using regional, teleseismic and GPS data. One issue regarding regional data is that 1D Green's functions may not be appropriate due to complications in the upper mantle and crust that affects the Pnl waveforms. In order to resolve whether the 1D Green's function is appropriate, an aftershock of the main event was also modeled, which is then used as a criterion in the selection of the regional stations. The GPS data itself is not sufficient to obtain a slip model, but helps constrain the slip distribution. The slip distribution is up-dip and bilateral with more slip toward west, where the maximum slip reaches 4 meters. The rupture velocity is about 1.5 km/s.

Nuclear spin-spin coupling in a van der Waals-bonded system: xenon dimer.

PubMed

Vaara, Juha; Hanni, Matti; Jokisaari, Jukka

2013-03-14

Nuclear spin-spin coupling over van der Waals bond has recently been observed via the frequency shift of solute protons in a solution containing optically hyperpolarized (129)Xe nuclei. We carry out a first-principles computational study of the prototypic van der Waals-bonded xenon dimer, where the spin-spin coupling between two magnetically non-equivalent isotopes, J((129)Xe - (131)Xe), is observable. We use relativistic theory at the four-component Dirac-Hartree-Fock and Dirac-density-functional theory levels using novel completeness-optimized Gaussian basis sets and choosing the functional based on a comparison with correlated ab initio methods at the nonrelativistic level. J-coupling curves are provided at different levels of theory as functions of the internuclear distance in the xenon dimer, demonstrating cross-coupling effects between relativity and electron correlation for this property. Calculations on small Xe clusters are used to estimate the importance of many-atom effects on J((129)Xe - (131)Xe). Possibilities of observing J((129)Xe - (131)Xe) in liquid xenon are critically examined, based on molecular dynamics simulation. A simplistic spherical model is set up for the xenon dimer confined in a cavity, such as in microporous materials. It is shown that the on the average shorter internuclear distance enforced by the confinement increases the magnitude of the coupling as compared to the bulk liquid case, rendering J((129)Xe - (131)Xe) in a cavity a feasible target for experimental investigation.

Rankine-Hugoniot relationships for molecular crystal explosives calculated using density functional theory based molecular dynamics

NASA Astrophysics Data System (ADS)

Mattsson, Ann E.; Wixom, Ryan R.; Mattsson, Thomas R.

2011-06-01

Density Functional Theory (DFT) has become a crucial tool for understanding the behavior of matter. The ability to perform high-fidelity calculations is most important for cases where experiments are impossible, dangerous, and/or prohibitively expensive to perform. For molecular crystals, successful use of DFT has been hampered by an inability to correctly describe the van der Waals' dominated equilibrium state. We have explored a way of bypassing this problem by using the Armiento-Mattsson 2005 (AM05) exchange-correlation functional. This functional is highly accurate for a wide range of solids, in particular in compression. Another advantage is that AM05 does not include any van der Waals' attraction. We will demonstrate the method on the PETN Hugoniot, and discuss our confidence in the results and ongoing research aimed at improvement. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

Resistive sensitivity functions for van der Pauw astroid and rounded crosses and cloverleafs

NASA Astrophysics Data System (ADS)

Koon, Daniel; Hansen, Ole

2014-03-01

We have calculated the sensitivity of van der Pauw resistances to local resistive variations for circular, square and astroid discs of infinitesimal thickness, as well as for the families of rounded crosses and cloverleafs, as a function of specimen parameters, using the direct formulas of our recent paper (Koon et al. 2013 J. Appl. Phys.114 163710) applied to ``reciprocally dual geometries'' (swapped Dirichlet and Neumann boundary conditions) described by Mareš et al.(2012 Meas. Sci. Technol. 23 045004). These results show that (a) the product of any such sensitivity function times differential area, and thus (b) the ratio of any two sensitivities, is invariant under conformal mapping, allowing for the pointwise determination of the conformal mapping function. The family of rounded crosses, which is bounded in parameter space by the square, the astroid and an ``infinitesimally thin'' cross, seems to represent the best geometry for focusing transport measurements on the center of the specimen while minimizing errors due to edge- or contact-effects. Made possible by an SLU Faculty research grant.

Influence of Van der Waals interaction on the thermodynamics properties of NaCl

NASA Astrophysics Data System (ADS)

Marcondes, M. L.; Wentzcovitch, R. M.; Assali, L. V. C.

2016-12-01

Equations of state (EoS) are extremely important in several scientific domains. However, many applications require EoS parameters at high pressures and temperatures. Experimental determination of these parameters is limited in such conditions and ab initio calculations have become important in computing them. Density Functional Theory (DFT) with its various approximations for exchange and correlation energy is the method of choice, but lack of a good description of the exchange-correlation energy results in large errors in EoS parameters. It is well known that the alkali halides have been problematic from the onset and the quest for DFT functionals appropriate for such ionic and relatively weakly bonded systems has remained an active topic of research. Here we use DFT + van der Waals functionals to calculate the thermal equation of state and thermodynamic properties of the B1 NaCl phase. Our results show a remarkable improvement over the performance of standard the LDA and GGA functionals. This is hardly surprising given that ions in this system have nearly closed shell configurations.

Interfacial interactions between plastic particles in plastics flotation.

PubMed

Wang, Chong-qing; Wang, Hui; Gu, Guo-hua; Fu, Jian-gang; Lin, Qing-quan; Liu, You-nian

2015-12-01

Plastics flotation used for recycling of plastic wastes receives increasing attention for its industrial application. In order to study the mechanism of plastics flotation, the interfacial interactions between plastic particles in flotation system were investigated through calculation of Lifshitz-van der Waals (LW) function, Lewis acid-base (AB) Gibbs function, and the extended Derjaguin-Landau-Verwey-Overbeek potential energy profiles. The results showed that van der Waals force between plastic particles is attraction force in flotation system. The large hydrophobic attraction, caused by the AB Gibbs function, is the dominant interparticle force. Wetting agents present significant effects on the interfacial interactions between plastic particles. It is found that adsorption of wetting agents promotes dispersion of plastic particles and decreases the floatability. Pneumatic flotation may improve the recovery and purity of separated plastics through selective adsorption of wetting agents on plastic surface. The relationships between hydrophobic attraction and surface properties were also examined. It is revealed that there exists a three-order polynomial relationship between the AB Gibbs function and Lewis base component. Our finding provides some insights into mechanism of plastics flotation. Copyright © 2015 Elsevier Ltd. All rights reserved.

Role of ligand-ligand vs. core-core interactions in gold nanoclusters.

PubMed

Milowska, Karolina Z; Stolarczyk, Jacek K

2016-05-14

The controlled assembly of ligand-coated gold nanoclusters (NCs) into larger structures paves the way for new applications ranging from electronics to nanomedicine. Here, we demonstrate through rigorous density functional theory (DFT) calculations employing novel functionals accounting for van der Waals forces that the ligand-ligand interactions determine whether stable assemblies can be formed. The study of NCs with different core sizes, symmetry forms, ligand lengths, mutual crystal orientations, and in the presence of a solvent suggests that core-to-core van der Waals interactions play a lesser role in the assembly. The dominant interactions originate from combination of steric effects, augmented by ligand bundling on NC facets, and related to them changes in electronic properties induced by neighbouring NCs. We also show that, in contrast to standard colloidal theory approach, DFT correctly reproduces the surprising experimental trends in the strength of the inter-particle interaction observed when varying the length of the ligands. The results underpin the importance of understanding NC interactions in designing gold NCs for a specific function.

Two-point correlation function in systems with van der Waals type interaction

NASA Astrophysics Data System (ADS)

Dantchev, D.

2001-09-01

The behavior of the bulk two-point correlation function G( r; T| d ) in d-dimensional system with van der Waals type interactions is investigated and its consequences on the finite-size scaling properties of the susceptibility in such finite systems with periodic boundary conditions is discussed within mean-spherical model which is an example of Ornstein and Zernike type theory. The interaction is supposed to decay at large distances r as r - (d + σ), with 2 < d < 4, 2 < σ < 4 and d + σ≤6. It is shown that G( r; T| d ) decays as r - (d - 2) for 1 ≪ r≪ξ, exponentially for ξ≪ r≪ r *, where r * = (σ - 2)ξlnξ, and again in a power law as r - (d + σ) for r≫ r *. The analytical form of the leading-order scaling function of G( r; T| d ) in any of these regimes is derived.

A distinctive dual-channel quorum-sensing system operates in Vibrio anguillarum.

PubMed

Croxatto, Antony; Pride, John; Hardman, Andrea; Williams, Paul; Cámara, Miguel; Milton, Debra L

2004-06-01

Many bacterial cells communicate using diffusible signal molecules to monitor cell population density via a process termed quorum sensing. In marine Vibrio species, the Vibrio harveyi-type LuxR protein is a key player in a quorum-sensing phosphorelay cascade, which controls the expression of virulence, symbiotic and survival genes. Previously, we characterized Vibrio anguillarum homologues of LuxR (VanT) and LuxMN (VanMN) and, in this study, we have identified homologues of LuxPQ (VanPQ) and LuxOU (VanOU). In contrast to other Vibrio species, vanT was expressed at low cell density and showed no significant induction as the cell number increased. In addition, although the loss of VanO increased vanT expression, the loss of VanU, unexpectedly, decreased it. Both VanN and VanQ were required for repression of vanT even in a vanU mutant, suggesting an alternative route for VanNQ signal transduction other than via VanU. VanT negatively regulated its own expression by binding and repressing the vanT promoter and by binding and activating the vanOU promoter. The signal relay results in a cellular response as expression of the metalloprotease, empA, was altered similar to that of vanT in all the mutants. Consequently, the V. anguillarum quorum-sensing phosphorelay systems work differently from those of V. harveyi and may be used to limit rather than induce vanT expression.

Dutch Anthropometry for Vehicle Design and Evaluation

DTIC Science & Technology

2008-10-01

middelen Beschrijving van de werkzaamheden Uitgaande van afmetingen van Nederlanders zijn grenswaarden voor negen paspoppen. met vanSrende...vastgesteld voor het jaar 2015 Hierbij is uitgegaan van een Nederlands antropometrisch bestand (NedScan) Resultaten en conclusies Het resultaat is een kort... Nederlands antropometrisch bestand (NedScan) en van lichaamsafmetingen van goedgekeurde K.L rekruten. De grenswaarden omvatten 95% van dat Nederlandse

19 CFR 10.41a - Lift vans, cargo vans, shipping tanks, skids, pallets, and similar instruments of international...

Code of Federal Regulations, 2011 CFR

2011-04-01

... 19 Customs Duties 1 2011-04-01 2011-04-01 false Lift vans, cargo vans, shipping tanks, skids... Traffic § 10.41a Lift vans, cargo vans, shipping tanks, skids, pallets, and similar instruments of international traffic; repair components. (a)(1) Lift vans, cargo vans, shipping tanks, skids, pallets, caul...

19 CFR 10.41a - Lift vans, cargo vans, shipping tanks, skids, pallets, and similar instruments of international...

Code of Federal Regulations, 2010 CFR

2010-04-01

... 19 Customs Duties 1 2010-04-01 2010-04-01 false Lift vans, cargo vans, shipping tanks, skids... Traffic § 10.41a Lift vans, cargo vans, shipping tanks, skids, pallets, and similar instruments of international traffic; repair components. (a)(1) Lift vans, cargo vans, shipping tanks, skids, pallets, caul...

o-Vanillin functionalized mesoporous silica - coated magnetite nanoparticles for efficient removal of Pb(II) from water

NASA Astrophysics Data System (ADS)

Culita, Daniela C.; Simonescu, Claudia Maria; Patescu, Rodica-Elena; Dragne, Mioara; Stanica, Nicolae; Oprea, Ovidiu

2016-06-01

o-Vanillin functionalized mesoporous silica - coated magnetite (Fe3O4@MCM-41-N-oVan) was synthesized and fully characterized by X-ray diffraction, Fourier transform infrared spectroscopy, transmission electron microscopy, N2 adsorption-desorption technique and magnetic measurements. The capacity of Fe3O4@MCM-41-N-oVan to adsorb Pb(II) from aqueous solutions was evaluated in comparison with raw mesoporous silica - coated magnetite (Fe3O4@MCM-41) and amino - modified mesoporous silica coated magnetite (Fe3O4@MCM-41-NH2). The effect of adsorption process parameters such us pH, contact time, initial Pb(II) concentration was also investigated. The adsorption data were successfully fitted with the Langmuir model, exhibiting a maximum adsorption capacity of 155.71 mg/g at pH=4.4 and T=298 K. The results revealed that the adsorption rate was very high at the beginning of the adsorption process, 80-90% of the total amount of Pb(II) being removed within the first 60 min, depending on the initial concentration. The results of the present work suggest that Fe3O4@MCM-41-N-oVan is a suitable candidate for the separation of Pb(II) from contaminated water.

The generalized van der Waals theory of pure fluids and mixtures: Annual report for September 1985 to November 1986

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

Sandler, S.I.

1986-01-01

The objective of the work is to use the generalized van der Waals theory, as derived earlier (''The Generalized van der Waals Partition Function I. Basic Theory'' by S.I. Sandler, Fluid Phase Equilibria 19, 233 (1985)) to: (1) understand the molecular level assumptions inherent in current thermodynamic models; (2) use theory and computer simulation studies to test these assumptions; and (3) develop new, improved thermodynamic models based on better molecular level assumptions. From such a fundamental study, thermodynamic models will be developed that will be applicable to mixtures of molecules of widely different size and functionality, as occurs in themore » processing of heavy oils, coal liquids and other synthetic fuels. An important aspect of our work is to reduce our fundamental theoretical developments to engineering practice through extensive testing and evaluation with experimental data on real mixtures. During the first year of this project important progress was made in the areas specified in the original proposal, as well as several subsidiary areas identified as the work progressed. Some of this work has been written up and submitted for publication. Manuscripts acknowledging DOE support, together with a very brief description, are listed herein.« less

Van der Waals heterojunction diode composed of WS2 flake placed on p-type Si substrate

NASA Astrophysics Data System (ADS)

Aftab, Sikandar; Farooq Khan, M.; Min, Kyung-Ah; Nazir, Ghazanfar; Afzal, Amir Muhammad; Dastgeer, Ghulam; Akhtar, Imtisal; Seo, Yongho; Hong, Suklyun; Eom, Jonghwa

2018-01-01

P-N junctions represent the fundamental building blocks of most semiconductors for optoelectronic functions. This work demonstrates a technique for forming a WS2/Si van der Waals junction based on mechanical exfoliation. Multilayered WS2 nanoflakes were exfoliated on the surface of bulk p-type Si substrates using a polydimethylsiloxane stamp. We found that the fabricated WS2/Si p-n junctions exhibited rectifying characteristics. We studied the effect of annealing processes on the performance of the WS2/Si van der Waals p-n junction and demonstrated that annealing improved its electrical characteristics. However, devices with vacuum annealing have an enhanced forward-bias current compared to those annealed in a gaseous environment. We also studied the top-gate-tunable rectification characteristics across the p-n junction interface in experiments as well as density functional theory calculations. Under various temperatures, Zener breakdown occurred at low reverse-bias voltages, and its breakdown voltage exhibited a negative coefficient of temperature. Another breakdown voltage was observed, which increased with temperature, suggesting a positive coefficient of temperature. Therefore, such a breakdown can be assigned to avalanche breakdown. This work demonstrates a promising application of two-dimensional materials placed directly on conventional bulk Si substrates.

Fast Determination of the Element Excitation of an Active Phased Array Antenna

DTIC Science & Technology

1991-03-01

elementenexcitatie te, bepalen: de amplitude en fase van het elektrische ven-e veld moeten gemeten warden in slechts I richting in het verre veld van de ...Page 3 rapport no FEL-91-BO38 titel Een snelle bepaling van de excitatie van de elenienten van cen actieve phased array antenne auteur(s) I. J.G. van...van der Spek Onderzoek uItgevoerd door Ir. J.G. van Hezewijk SAMENVATIING (ONGERUBRICEERD) Het verre veld stralingsdiagram van een actieve phased array

Thermal Density Functional Theory: Time-Dependent Linear Response and Approximate Functionals from the Fluctuation-Dissipation Theorem

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

Pribram-Jones, Aurora; Grabowski, Paul E.; Burke, Kieron

We present that the van Leeuwen proof of linear-response time-dependent density functional theory (TDDFT) is generalized to thermal ensembles. This allows generalization to finite temperatures of the Gross-Kohn relation, the exchange-correlation kernel of TDDFT, and fluctuation dissipation theorem for DFT. Finally, this produces a natural method for generating new thermal exchange-correlation approximations.

Thermal Density Functional Theory: Time-Dependent Linear Response and Approximate Functionals from the Fluctuation-Dissipation Theorem

DOE PAGES

Pribram-Jones, Aurora; Grabowski, Paul E.; Burke, Kieron

2016-06-08

We present that the van Leeuwen proof of linear-response time-dependent density functional theory (TDDFT) is generalized to thermal ensembles. This allows generalization to finite temperatures of the Gross-Kohn relation, the exchange-correlation kernel of TDDFT, and fluctuation dissipation theorem for DFT. Finally, this produces a natural method for generating new thermal exchange-correlation approximations.

Amino acid substitutions in the VanS sensor of the VanA-type vancomycin-resistant Enterococcus strains result in high-level vancomycin resistance and low-level teicoplanin resistance.

PubMed

Hashimoto, Y; Tanimoto, K; Ozawa, Y; Murata, T; Ike, Y

2000-04-15

The vancomycin-resistant enterococci GV1, GV2 and GV3, which were isolated from droppings from broiler farms in Japan have been characterized as VanA-type VRE, which express high-level vancomycin resistance (256 or 512 microg ml(-1), MIC) and low-level teicoplanin resistance (1 or 2 microg ml(-1), MIC). The vancomycin resistances were encoded on plasmids. The vancomycin resistance conjugative plasmid pMG2 was isolated from the GV2 strain. The VanA determinant of pMG2 showed the same genetic organization as that of the VanA genes encoded on the representative transposon Tn1546, which comprises vanRSHAXYZ. The nucleotide sequences of all the genes, except the gene related to the vanS gene on Tn1546, were completely identical to the genes encoded on Tn1546. Three amino acid substitutions in the N-terminal region of the deduced VanS were detected in the nucleotide sequence of vanS encoded on pMG2. There were also three amino acid substitutions in the vanS gene of the GV1 and GV3 strains in the same positions as in the vanS gene of pMG2. Vancomycin induced the increased teicoplanin resistance in these strains.

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

NASA Astrophysics Data System (ADS)

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

2017-10-01

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

The Local Group in LCDM - Shapes and masses of dark halos

NASA Astrophysics Data System (ADS)

Vera-Ciro, Carlos Andrés

2013-01-01

In dit proefschrift bestuderen we de eigenschappen van donkere materie halo's in het LCDM paradigma. Het eerste deel richt zich op de vorm van de massadistributie van dergelijke objecten. We hebben gevonden dat de vorm van ge"isoleerde Melkweg-achtige donkere materie halo's significant afwijkt van bolsymmetrie. De lokale omgeving heeft invloed op de halo's en deze worden daarbij sterk be"invloed door de manier waarop massa aangroeit. We hebben ook de structuur en de baanstructuur van de satellieten van dergelijke halo's in detail onderzocht. In het algemeen zijn deze objecten sferischer dan de halo's zelf. Ze vertonen ook duidelijke afdrukken van getijdenwerking in zowel hun geometrische vorm als in de baanstructuur. Daarna gebruiken we het aantal massieve objecten rond de Melkweg om limieten te zetten op de totale massa van de donkere materie halo van de Melkweg. De eigenschappen van de massaverdeling van de Melkweg worden verder onderzocht in het laatste hoofdstuk. Daar maken we gebruik van de Sagittarius sterstroom om de vorm van de galactische potentiaal beter te bepalen. We komen met een nieuw model dat rekening houdt met de galactische schijf en de invloed van satellietstelsels en die bovendien consistent is met het LCDM paradigma.

Co-colonization of vanA and vanB Enterococcus faecium of clonal complex 17 in a patient with bacteremia due to vanA E. faecium.

PubMed

Seol, Chang Ahn; Park, Jeong Su; Sung, Heungsup; Kim, Mi-Na

2014-06-01

A 53-year-old Vietnamese man with liver cirrhosis was transferred from a Vietnamese hospital to our tertiary care hospital in Korea in order to undergo a liver transplantation. Bacteremia due to vanA Enterococcus faecium was diagnosed, and stool surveillance cultures for vancomycin-resistant enterococci (VRE) were positive for both vanA and vanB E. faecium. Pulsed-field gel electrophoresis analysis revealed that the 2 vanA VRE isolates from the blood and stool were clonal, but the vanB VRE was unrelated to the vanA VRE. vanA and vanB VRE were ST64 and ST18, single-allele variations of clonal complex 17, respectively. This is the first case report of vanA VRE bacteremia in a Vietnamese patient and demonstrates the reemergence of vanB VRE since a single outbreak occurred 15years ago in Korea. The reemergence of vanB VRE emphasizes the importance of VRE genotyping to prevent the spread of new VRE strains. Copyright © 2014 Elsevier Inc. All rights reserved.

Proteomic characterization of vanA-containing Enterococcus recovered from Seagulls at the Berlengas Natural Reserve, W Portugal.

PubMed

Radhouani, Hajer; Poeta, Patrícia; Pinto, Luís; Miranda, Júlio; Coelho, Céline; Carvalho, Carlos; Rodrigues, Jorge; López, María; Torres, Carmen; Vitorino, Rui; Domingues, Pedro; Igrejas, Gilberto

2010-09-21

Enterococci have emerged as the third most common cause of nosocomial infections, requiring bactericidal antimicrobial therapy. Although vancomycin resistance is a major problem in clinics and has emerged in an important extend in farm animals, few studies have examined it in wild animals. To determine the prevalence of vanA-containing Enterococcus strains among faecal samples of Seagulls (Larus cachinnans) of Berlengas Natural Reserve of Portugal, we developed a proteomic approach integrated with genomic data. The purpose was to detect the maximum number of proteins that vary in different enterococci species which are thought to be connected in some, as yet unknown, way to antibiotic resistance. From the 57 seagull samples, 54 faecal samples showed the presence of Enterococcus isolates (94.7%). For the enterococci, E. faecium was the most prevalent species in seagulls (50%), followed by E. faecalis and E. durans (10.4%), and E. hirae (6.3%). VanA-containing enterococcal strains were detected in 10.5% of the 57 seagull faecal samples studied. Four of the vanA-containing enterococci were identified as E. faecium and two as E. durans. The tet(M) gene was found in all five tetracycline-resistant vanA strains. The erm(B) gene was demonstrated in all six erythromycin-resistant vanA strains. The hyl virulence gene was detected in all four vanA-containing E. faecium isolates in this study, and two of them harboured the purK1 allele. In addition these strains also showed ampicillin and ciprofoxacin resistance. The whole-cell proteomic profile of vanA-containing Enterococcus strains was applied to evaluate the discriminatory power of this technique for their identification. The major differences among species-specific profiles were found in the positions corresponding to 97-45 kDa. Sixty individualized protein spots for each vanA isolate was identified and suitable for peptide mass fingerprinting measures by spectrometry measuring (MALDI/TOF MS) and their identification through bioinformatic databases query. The proteins were classified in different groups according to their biological function: protein biosynthesis, ATP synthesis, glycolysis, conjugation and antibiotic resistance. Taking into account the origin of these strains and its relation to infectious processes in humans and animals, it is important to explore the proteome of new strains which might serve as protein biomarkers for biological activity. The comprehensive description of proteins isolated from vancomycin-resistant Enterococcus faecium and E. durans may provide new targets for development of antimicrobial agents. This knowledge may help to identify new biomarkers of antibiotic resistance and virulence factors.

Proteomic characterization of vanA-containing Enterococcus recovered from Seagulls at the Berlengas Natural Reserve, W Portugal

PubMed Central

2010-01-01

Background Enterococci have emerged as the third most common cause of nosocomial infections, requiring bactericidal antimicrobial therapy. Although vancomycin resistance is a major problem in clinics and has emerged in an important extend in farm animals, few studies have examined it in wild animals. To determine the prevalence of vanA-containing Enterococcus strains among faecal samples of Seagulls (Larus cachinnans) of Berlengas Natural Reserve of Portugal, we developed a proteomic approach integrated with genomic data. The purpose was to detect the maximum number of proteins that vary in different enterococci species which are thought to be connected in some, as yet unknown, way to antibiotic resistance. Results From the 57 seagull samples, 54 faecal samples showed the presence of Enterococcus isolates (94.7%). For the enterococci, E. faecium was the most prevalent species in seagulls (50%), followed by E. faecalis and E. durans (10.4%), and E. hirae (6.3%). VanA-containing enterococcal strains were detected in 10.5% of the 57 seagull faecal samples studied. Four of the vanA-containing enterococci were identified as E. faecium and two as E. durans. The tet(M) gene was found in all five tetracycline-resistant vanA strains. The erm(B) gene was demonstrated in all six erythromycin-resistant vanA strains. The hyl virulence gene was detected in all four vanA-containing E. faecium isolates in this study, and two of them harboured the purK1 allele. In addition these strains also showed ampicillin and ciprofoxacin resistance. The whole-cell proteomic profile of vanA-containing Enterococcus strains was applied to evaluate the discriminatory power of this technique for their identification. The major differences among species-specific profiles were found in the positions corresponding to 97-45 kDa. Sixty individualized protein spots for each vanA isolate was identified and suitable for peptide mass fingerprinting measures by spectrometry measuring (MALDI/TOF MS) and their identification through bioinformatic databases query. The proteins were classified in different groups according to their biological function: protein biosynthesis, ATP synthesis, glycolysis, conjugation and antibiotic resistance. Taking into account the origin of these strains and its relation to infectious processes in humans and animals, it is important to explore the proteome of new strains which might serve as protein biomarkers for biological activity. Conclusions The comprehensive description of proteins isolated from vancomycin-resistant Enterococcus faecium and E. durans may provide new targets for development of antimicrobial agents. This knowledge may help to identify new biomarkers of antibiotic resistance and virulence factors. PMID:20858227

Characterisation of the selective binding of antibiotics vancomycin and teicoplanin by the VanS receptor regulating type A vancomycin resistance in the enterococci.

PubMed

Hughes, C S; Longo, E; Phillips-Jones, M K; Hussain, R

2017-08-01

A-type resistance towards "last-line" glycopeptide antibiotic vancomycin in the leading hospital acquired infectious agent, the enterococci, is the most common in the UK. Resistance is regulated by the VanR A S A two-component system, comprising the histidine sensor kinase VanS A and the partner response regulator VanR A . The nature of the activating ligand for VanS A has not been identified, therefore this work sought to identify and characterise ligand(s) for VanS A . In vitro approaches were used to screen the structural and activity effects of a range of potential ligands with purified VanS A protein. Of the screened ligands (glycopeptide antibiotics vancomycin and teicoplanin, and peptidoglycan components N-acetylmuramic acid, D-Ala-D-Ala and Ala-D-y-Glu-Lys-D-Ala-D-Ala) only glycopeptide antibiotics vancomycin and teicoplanin were found to bind VanS A with different affinities (vancomycin 70μM; teicoplanin 30 and 170μM), and were proposed to bind via exposed aromatic residues tryptophan and tyrosine. Furthermore, binding of the antibiotics induced quicker, longer-lived phosphorylation states for VanS A , proposing them as activators of type A vancomycin resistance in the enterococci. Copyright © 2017 Diamond Light Source Ltd. Published by Elsevier B.V. All rights reserved.

Graded Interface Models for more accurate Determination of van der Waals-London Dispersion Interactions across Grain Boundaries

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

van Benthem, Klaus; Tan, Guolong; French, Roger H

2006-01-01

Attractive van der Waals V London dispersion interactions between two half crystals arise from local physical property gradients within the interface layer separating the crystals. Hamaker coefficients and London dispersion energies were quantitatively determined for 5 and near- 13 grain boundaries in SrTiO3 by analysis of spatially resolved valence electron energy-loss spectroscopy (VEELS) data. From the experimental data, local complex dielectric functions were determined, from which optical properties can be locally analysed. Both local electronic structures and optical properties revealed gradients within the grain boundary cores of both investigated interfaces. The obtained results show that even in the presence ofmore » atomically structured grain boundary cores with widths of less than 1 nm, optical properties have to be represented with gradual changes across the grain boundary structures to quantitatively reproduce accurate van der Waals V London dispersion interactions. London dispersion energies of the order of 10% of the apparent interface energies of SrTiO3 were observed, demonstrating their significance in the grain boundary formation process. The application of different models to represent optical property gradients shows that long-range van der Waals V London dispersion interactions scale significantly with local, i.e atomic length scale property variations.« less

Members of the Genera Paenibacillus and Rhodococcus Harbor Genes Homologous to Enterococcal Glycopeptide Resistance Genes vanA and vanB

PubMed Central

Guardabassi, L.; Christensen, H.; Hasman, H.; Dalsgaard, A.

2004-01-01

Genes homologous to enterococcal glycopeptide resistance genes vanA and vanB were found in glycopeptide-resistant Paenibacillus and Rhodococcus strains from soil. The putative d-Ala:d-Lac ligase genes in Paenibacillus thiaminolyticus PT-2B1 and Paenibacillus apiarius PA-B2B were closely related to vanA (92 and 87%) and flanked by genes homologous to vanH and vanX in vanA operons. PMID:15561881

Members of the genera Paenibacillus and Rhodococcus harbor genes homologous to enterococcal glycopeptide resistance genes vanA and vanB.

PubMed

Guardabassi, L; Christensen, H; Hasman, H; Dalsgaard, A

2004-12-01

Genes homologous to enterococcal glycopeptide resistance genes vanA and vanB were found in glycopeptide-resistant Paenibacillus and Rhodococcus strains from soil. The putative D-Ala:D-Lac ligase genes in Paenibacillus thiaminolyticus PT-2B1 and Paenibacillus apiarius PA-B2B were closely related to vanA (92 and 87%) and flanked by genes homologous to vanH and vanX in vanA operons.

Controlling the electronic properties of van der Waals heterostructures by applying electrostatic design

NASA Astrophysics Data System (ADS)

Winkler, Christian; Harivyasi, Shashank S.; Zojer, Egbert

2018-07-01

Van der Waals heterostructures based on the heteroassembly of 2D materials represent a recently developed class of materials with promising properties especially for optoelectronic applications. The alignment of electronic energy bands between consecutive layers of these heterostructures crucially determines their functionality. In the present paper, relying on dispersion-corrected density-functional theory calculations, we present electrostatic design as a promising tool for manipulating this band alignment. The latter is achieved by inserting a layer of aligned polar molecules between consecutive transition-metal dichalcogenide (TMD) sheets. As a consequence, collective electrostatic effects induce a shift of as much as 0.3 eV in the band edges of successive TMD layers. Building on that, the proposed approach can be used to design electronically more complex systems, like quantum cascades or quantum wells, or to change the type of band lineup between type II and type I.

Identifying Few-Molecule Water Clusters with High Precision on Au(111) Surface.

PubMed

Dong, Anning; Yan, Lei; Sun, Lihuan; Yan, Shichao; Shan, Xinyan; Guo, Yang; Meng, Sheng; Lu, Xinghua

2018-06-01

Revealing the nature of a hydrogen-bond network in water structures is one of the imperative objectives of science. With the use of a low-temperature scanning tunneling microscope, water clusters on a Au(111) surface were directly imaged with molecular resolution by a functionalized tip. The internal structures of the water clusters as well as the geometry variations with the increase of size were identified. In contrast to a buckled water hexamer predicted by previous theoretical calculations, our results present deterministic evidence for a flat configuration of water hexamers on Au(111), corroborated by density functional theory calculations with properly implemented van der Waals corrections. The consistency between the experimental observations and improved theoretical calculations not only renders the internal structures of absorbed water clusters unambiguously, but also directly manifests the crucial role of van der Waals interactions in constructing water-solid interfaces.

Strong interlayer coupling in phosphorene/graphene van der Waals heterostructure: A first-principles investigation

NASA Astrophysics Data System (ADS)

Hu, Xue-Rong; Zheng, Ji-Ming; Ren, Zhao-Yu

2018-04-01

Based on first-principles calculations within the framework of density functional theory, we study the electronic properties of phosphorene/graphene heterostructures. Band gaps with different sizes are observed in the heterostructure, and charges transfer from graphene to phosphorene, causing the Fermi level of the heterostructure to shift downward with respect to the Dirac point of graphene. Significantly, strong coupling between two layers is discovered in the band spectrum even though it has a van der Waals heterostructure. A tight-binding Hamiltonian model is used to reveal that the resonance of the Bloch states between the phosphorene and graphene layers in certain K points combines with the symmetry matching between band states, which explains the reason for the strong coupling in such heterostructures. This work may enhance the understanding of interlayer interaction and composition mechanisms in van der Waals heterostructures consisting of two-dimensional layered nanomaterials, and may indicate potential reference information for nanoelectronic and optoelectronic applications.

Out-of-plane heat transfer in van der Waals stacks through electron-hyperbolic phonon coupling

NASA Astrophysics Data System (ADS)

Tielrooij, Klaas-Jan; Hesp, Niels C. H.; Principi, Alessandro; Lundeberg, Mark B.; Pogna, Eva A. A.; Banszerus, Luca; Mics, Zoltán; Massicotte, Mathieu; Schmidt, Peter; Davydovskaya, Diana; Purdie, David G.; Goykhman, Ilya; Soavi, Giancarlo; Lombardo, Antonio; Watanabe, Kenji; Taniguchi, Takashi; Bonn, Mischa; Turchinovich, Dmitry; Stampfer, Christoph; Ferrari, Andrea C.; Cerullo, Giulio; Polini, Marco; Koppens, Frank H. L.

2018-01-01

Van der Waals heterostructures have emerged as promising building blocks that offer access to new physics, novel device functionalities and superior electrical and optoelectronic properties1-7. Applications such as thermal management, photodetection, light emission, data communication, high-speed electronics and light harvesting8-16 require a thorough understanding of (nanoscale) heat flow. Here, using time-resolved photocurrent measurements, we identify an efficient out-of-plane energy transfer channel, where charge carriers in graphene couple to hyperbolic phonon polaritons17-19 in the encapsulating layered material. This hyperbolic cooling is particularly efficient, giving picosecond cooling times for hexagonal BN, where the high-momentum hyperbolic phonon polaritons enable efficient near-field energy transfer. We study this heat transfer mechanism using distinct control knobs to vary carrier density and lattice temperature, and find excellent agreement with theory without any adjustable parameters. These insights may lead to the ability to control heat flow in van der Waals heterostructures.

A novel multifunctional electrochemical platform for simultaneous detection, elimination, and inactivation of pathogenic bacteria based on the Vancomycin-functionalised AgNPs/3D-ZnO nanorod arrays.

PubMed

Yang, Zhiqing; Wang, Yi; Zhang, Dun

2017-12-15

A novel fast, sensitive, and specific multifunctional electrochemical platform has been proposed for simultaneous detection, elimination, and inactivation of pathogenic bacteria for the first time. The platform is constituted with three-dimensional ZnO nanorod arrays (3D-ZnO) decorated with sliver nanoparticles (AgNPs) and functionalized with vancomycin (Van). Based on the specific recognition of Van for Gram-positive bacteria, the fabricated electrochemical platform has presented high detection sensitivity to Staphylococcus aureus with a low detection limit of 330cfu/mL and adaptable bacterial-elimination efficiency (50%) at low concentrations (1000-2000cfu/mL). Moreover, the platform has shown high antibacterial activity (99.99%) arising from the synergistic germicidal effect of the composited antibacterial AgNPs and Van units. The current work could provide new strategies to construct advanced platforms for simultaneous detection, elimination, and inactivation of various pathogenic bacteria. Copyright © 2017 Elsevier B.V. All rights reserved.

A variation-perturbation method for atomic and molecular interactions. I - Theory. II - The interaction potential and van der Waals molecule for Ne-HF

NASA Astrophysics Data System (ADS)

Gallup, G. A.; Gerratt, J.

1985-09-01

The van der Waals energy between the two parts of a system is a very small fraction of the total electronic energy. In such cases, calculations have been based on perturbation theory. However, such an approach involves certain difficulties. For this reason, van der Waals energies have also been directly calculated from total energies. But such a method has definite limitations as to the size of systems which can be treated, and recently ab initio calculations have been combined with damped semiempirical long-range dispersion potentials to treat larger systems. In this procedure, large basis set superposition errors occur, which must be removed by the counterpoise method. The present investigation is concerned with an approach which is intermediate between the previously considered procedures. The first step in the new approach involves a variational calculation based upon valence bond functions. The procedure includes also the optimization of excited orbitals, and an approximation of atomic integrals and Hamiltonian matrix elements.

Evaluation of van der Waals density functionals for layered materials

NASA Astrophysics Data System (ADS)

Tawfik, Sherif Abdulkader; Gould, Tim; Stampfl, Catherine; Ford, Michael J.

2018-03-01

In 2012, Björkman et al. posed the question "Are we van der Waals ready?" [T. Björkman et al., J. Phys.: Condens. Matter 24, 424218 (2012), 10.1088/0953-8984/24/42/424218] about the ability of ab initio modeling to reproduce van der Waals (vdW) dispersion forces in layered materials. The answer at that time was no, however. Here we report on a new generation of vdW dispersion models and show that one, i.e., the fractionally ionic atom theory with many-body dispersions, offers close to quantitative predictions for layered structures. Furthermore, it does so from a qualitatively correct picture of dispersion forces. Other methods, such as D3 and optB88vdW, also work well, albeit with some exceptions. We thus argue that we are nearly vdW ready and that some modern dispersion methods are accurate enough to be used for nanomaterial prediction, albeit with some caution required.

Investigation for Molecular Attraction Impact Between Contacting Surfaces in Micro-Gears

NASA Astrophysics Data System (ADS)

Yang, Ping; Li, Xialong; Zhao, Yanfang; Yang, Haiying; Wang, Shuting; Yang, Jianming

2013-10-01

The aim of this research work is to provide a systematic method to perform molecular attraction impact between contacting surfaces in micro-gear train. This method is established by integrating involute profile analysis and molecular dynamics simulation. A mathematical computation of micro-gear involute is presented based on geometrical properties, Taylor expression and Hamaker assumption. In the meantime, Morse potential function and the cut-off radius are introduced with a molecular dynamics simulation. So a hybrid computational method for the Van Der Waals force between the contacting faces in micro-gear train is developed. An example is illustrated to show the performance of this method. The results show that the change of Van Der Waals force in micro-gear train has a nonlinear characteristic with parameters change such as the modulus of the gear and the tooth number of gear etc. The procedure implies a potential feasibility that we can control the Van Der Waals force by adjusting the manufacturing parameters for gear train design.

Incidence of Acute Kidney Injury among Patients Treated with Piperacillin-Tazobactam or Meropenem in Combination with Vancomycin.

PubMed

Rutter, W Cliff; Burgess, David S

2018-07-01

Acute kidney injury (AKI) increases during empirical antimicrobial therapy with the combination of piperacillin-tazobactam (TZP) and vancomycin (VAN) compared to the number of incidences with monotherapy or the combination of cefepime and VAN. Limited data regarding the impact of meropenem (MEM) combined with VAN exist. This study examined the AKI incidence among patients treated with MEM plus VAN (MEM+VAN) or TZP+VAN. Data were collected from the University of Kentucky Center for Clinical and Translational Science Enterprise Data Trust from September 2007 through October 2015. Adults without previous renal disease who received MEM+VAN or TZP+VAN for at least 2 days were included. AKI was assessed using risk, injury, failure, loss, and end-stage (RIFLE) criteria. Inverse probability of treatment weighting was utilized to control for differences between groups. In total, 10,236 patients met inclusion criteria, with 9,898 receiving TZP+VAN and 338 receiving MEM+VAN. AKI occurred in 15.4% of MEM+VAN patients and in 27.4% of TZP+VAN patients ( P < 0.001). TZP+VAN was associated with increased AKI compared to the level with MEM+VAN (odds ratio [OR], 2.53; 95% confidence interval [CI], 1.82 to 3.52), after controlling for confounders. Use of MEM+VAN should be considered an appropriate alternative therapy to TZP+VAN if nephrotoxicity is a major concern. The results of this study demonstrate that judicial use of TZP+VAN for empirical coverage of infection is needed. Copyright © 2018 American Society for Microbiology.

Revision of the subfamily Opiinae (Hymenoptera, Braconidae) from Hunan (China), including thirty-six new species and two new genera

PubMed Central

Li, Xi-Ying; van Achterberg, Cornelis; Tan, Ji-Cai

2013-01-01

Abstract The species of the subfamily Opiinae (Hymenoptera: Braconidae) from Hunan (Oriental China) are revised and illustrated. Thirty-six new species are described: Apodesmia bruniclypealis Li & van Achterberg, sp. n., Apodesmia melliclypealis Li & van Achterberg, sp. n., Areotetes albiferus Li & van Achterberg, sp. n., Areotetes carinuliferus Li & van Achterberg, sp. n., Areotetes striatiferus Li & van Achterberg, sp. n., Coleopioides diversinotum Li & van Achterberg, sp. n., Coleopioides postpectalis Li & van Achterberg, sp. n., Fopius dorsopiferus Li, van Achterberg & Tan, sp. n., Indiopius chenae Li & van Achterberg, sp. n., Opiognathus aulaciferus Li & van Achterberg, sp. n., Opiognathus brevibasalis Li & van Achterberg, sp. n., Opius crenuliferus Li & van Achterberg, sp. n., Opius malarator Li, van Achterberg & Tan, sp. n., Opius monilipalpis Li & van Achterberg, sp. n., Opius pachymerus Li & van Achterberg, sp. n., Opius songi Li & van Achterberg, sp. n., Opius youi Li & van Achterberg, sp. n., Opius zengi Li & van Achterberg, sp. n., Phaedrotoma acuticlypeata Li & van Achterberg, sp. n., Phaedrotoma angiclypeata Li & van Achterberg, sp. n., Phaedrotoma antenervalis Li & van Achterberg, sp. n., Phaedrotoma depressiclypealis Li & van Achterberg, sp. n., Phaedrotoma flavisoma Li & van Achterberg, sp. n., Phaedrotoma nigrisoma Li & van Achterberg, sp. n., Phaedrotoma protuberator Li & van Achterberg, sp. n., Phaedrotoma rugulifera Li & van Achterberg, sp. n., Li & van Achterberg,Phaedrotoma striatinota Li & van Achterberg, sp. n., Phaedrotoma vermiculifera Li & van Achterberg, sp. n., Rhogadopsis latipennis Li & van Achterberg, sp. n., Rhogadopsis longicaudifera Li & van Achterberg, sp. n., Rhogadopsis maculosa Li, van Achterberg & Tan, sp. n., Rhogadopsis obliqua Li & van Achterberg, sp. n., Rhogadopsis sculpturator Li & van Achterberg, sp. n., Utetes longicarinatus Li & van Achterberg, sp. n. and Xynobius notauliferus Li & van Achterberg, sp. n. Areotetes van Achterberg & Li, gen. n. (type species: Areotetes carinuliferus sp. n.) and Coleopioides van Achterberg & Li, gen. n. (type species: Coleopioides postpectalis sp. n. are described. All species are illustrated and keyed. In total 30 species of Opiinae are sequenced and the cladograms are presented. Neopius Gahan, 1917, Opiognathus Fischer, 1972, Opiostomus Fischer, 1972, and Rhogadopsis Brèthes, 1913, are treated as a valid genera based on molecular and morphological differences. Opius vittata Chen & Weng, 2005 (not Opius vittatus Ruschka, 1915), Opius ambiguus Weng & Chen, 2005 (not Wesmael, 1835) and Opius mitis Chen & Weng, 2005 (not Fischer, 1963) are primary homonymsandarerenamed into Phaedrotoma depressa Li & van Achterberg, nom. n., Opius cheni Li & van Achterberg, nom. n. andOpius wengi Li & van Achterberg, nom. n., respectively. Phaedrotoma terga (Chen & Weng, 2005) comb. n.,Diachasmimorpha longicaudata (Ashmead, 1905) and Biosteres pavitita Chen & Weng, 2005, are reported new for Hunan, Opiostomus aureliae (Fischer, 1957) comb. n. is new for China and Hunan; Xynobius maculipennis(Enderlein, 1912) comb. n. is new for Hunan and continental China and Rhogadopsis longuria (Chen & Weng, 2005) comb. n. is new for Hunan. The following new combinations are given: Apodesmia puncta (Weng & Chen, 2005) comb. n., Apodesmia tracta (Weng & Chen, 2005) comb. n., Areotetes laevigatus (Weng & Chen, 2005) comb. n., Phaedrotoma dimidia (Chen & Weng, 2005) comb. n., Phaedrotoma improcera (Weng & Chen, 2005) comb. n., Phaedrotoma amputata (Weng & Chen, 2005) comb. n., Phaedrotoma larga (Weng & Chen, 2005) comb. n., Phaedrotoma osculas (Weng & Chen, 2005) comb. n., Phaedrotoma postuma (Chen & Weng, 2005) comb. n., Phaedrotoma rugulosa (Chen & Weng, 2005) comb. n., Phaedrotoma tabularis (Weng & Chen, 2005) comb. n., Rhogadopsis apii (Chen & Weng, 2005) comb. n., Rhogadopsis dimidia (Chen & Weng, 2005) comb. n., Rhogadopsis diutia (Chen & Weng, 2005) comb. n., Rhogadopsis longuria (Chen & Weng, 2005) comb. n., Rhogadopsis pratellae(Weng & Chen, 2005) comb. n., Rhogadopsis pratensis (Weng & Chen, 2005) comb. n., Rhogadopsis sculpta (Chen & Weng, 2005) comb. n., Rhogadopsis sulcifer (Fischer, 1975) comb. n., Rhogadopsis tabidula(Weng & Chen, 2005) comb. n., Xynobius complexus (Weng & Chen, 2005) comb. n., Xynobius indagatrix (Weng & Chen, 2005) comb. n., Xynobius multiarculatus (Chen & Weng, 2005) comb. n. The following (sub)genera are synonymised: Snoflakopius Fischer, 1972, Jucundopius Fischer, 1984, Opiotenes Fischer, 1998, and Oetztalotenes Fischer, 1998, with Opiostomus Fischer, 1971; Xynobiotenes Fischer, 1998, with Xynobius Foerster, 1862; Allotypus Foerster, 1862, Lemnaphilopius Fischer, 1972, Agnopius Fischer, 1982, and Cryptognathopius Fischer, 1984, with Apodesmia Foerster, 1862; Nosopoea Foerster, 1862, Tolbia Cameron, 1907, Brachycentrus Szépligeti, 1907, Baeocentrum Schulz, 1911, Hexaulax Cameron, 1910, Coeloreuteus Roman, 1910, Neodiospilus Szépligeti, 1911, Euopius Fischer, 1967, Gerius Fischer, 1972, Grimnirus Fischer, 1972, Hoenirus Fischer, 1972, Mimirus Fischer, 1972, Gastrosema Fischer, 1972, Merotrachys Fischer, 1972, Phlebosema Fischer, 1972, Neoephedrus Samanta, Tamili, Saha & Raychaudhuri, 1983, Adontopius Fischer, 1984, Kainopaeopius Fischer, 1986, Millenniopius Fischer, 1996, and Neotropopius Fischer, 1999, with Phaedrotoma Foerster, 1862. PMID:23653521

Scatterometry

NASA Astrophysics Data System (ADS)

Stoffelen, Adrianus Cornelis Maria

1996-10-01

Een veelheid aan meteorologische metingen is dagelijks beschikbaar. De meeste van deze waarnemingen bevinden zich echter boven land, en met name windwaarnemingen boven de (Noord Atlantische) oceaan zijn schaars. Bij een westelijke luchtstroming is dit een duidelijke beperking voor de weers- en golfverwachtingen ten behoeve van Nederland. Juist dan is het gevaar voor bijvoorbeeld storm of overstroming het grootst. Ook in het aardse klimaatsysteem speelt de wind aan het oppervlak een grote rol en is de belangrijkste factor voor de aandrijving van de oceaancirculatie. De oceaancirculatie op zijn beurt is cruciaal voor de verschijnselen die samenhangen met bijvoorbeeld El Niño. Dit proefschift gaat over het scatterometer instrument dat vanuit de ruimte, zelfs onder een wolkendek, nauwkeurige en betrouwbare informatie geeft over de wind aan het oceaanoppervlak met een hoge mate van ruimtelijke consistentie. Tijdens de tweede wereldoorlog werden radars aan boord van schepen veelvuldig gebruikt voor de opsporing van vijandige vaartuigen. Hierbij werd vastgesteld dat de detectie slechter werd naarmate de wind aan het zeeoppervlak groter was. Proefondervindelijk was hiermee het principe van een wind scatterometer aangetoond. Al snel ontwikkelde zich dan ook de idee de wind aan het zeeoppervlak te meten met behulp van radar. Vanuit een vliegtuig of een satelliet word dan een microgolfbundel onder een schuine hoek naar het zeeoppervlak gestuurd. De microgolfstraling, met gewoonlijk een golflengte van enkele centimeters, wordt verstrooid aan het ruwe oppervlak, en een klein gedeelte van de uitgezonden puls keert terug naar het detectorgedeelte van de scatterometer. Het fysische fenomeen van belang voor de werking van de scatterometer is de aanwezigheid van zogeheten capillaire gavitatiegolven op het zeeoppervlak. Deze golven hebben een golflengte van enkele centimeters en reageren vrijwel instantaan op de sterkte van de wind. De verstrooiing van microgolven is op zijn beurt weer sterk afhankelijk van de amplitude van de capillaire golven. Bovendien blijken de capillaire golfjes over het algemeen gericht in lijn met de windrichting. Aldus bestaat er een verband tussen de hoeveelheid teruggestrooide energie en de windsterkte en -richting op enige hoogte. Een scatterometer instrument wordt zo ontworpen dat uit diverse metingen van het teruggestrooide vermogen, windsterkte en -richting afgeleid kunnen worden. Deze metingen kunnen dan eenvoudig vergeleken worden met bestaande windgegevens van boeien, schepen en weermodellen ter calibratie en validatie.?SAMENVATTING viii Overzicht In de loop der jaren zijn scatterometer instrumenten aan boord van verscheidene satellieten gelanceerd. De scatterometers op de ERS-1 en ERS-2 ("European Remote-sensing Satellite") hebben de langste staat van dienst en zijn sinds 1991 operationeel. Deze scatterometers (die identiek zijn) hebben ieder drie antennes, waarmee het oceaanoppervlak in drie verschillende richtingen bemeten wordt. Een punt op het aardoppervlak wordt eerst door de naar voren gerichte bundel belicht, dan door de naar opzij gerichte bundel, en als laatste door de naar achteren gerichte bundel. De drie metingen, verder kortweg aangeduid als trits, kunnen tegen elkaar worden uitgezet, hetgeen resulteert in een ruimtelijk (3D) plaatje. Door uitgekiende doorsneden te maken van deze ruimte kan de samenhang van de drie metingen kwalitatief worden bestudeerd. De drie metingen blijken dan inderdaad een sterke samenhang te vertonen die verklaard kan worden uit twee geofysische parameters. De drie metingen liggen namelijk in het algemeen dichtbij een hoornvormig (2D) oppervlak. De lengterichting van de hoorn blijkt voornamelijk te corresponderen met een variërende windsterkte (of ruwheid van de zee), en de kortste omtrek van de hoorn met een variërende windrichting (ofwel oriëntatie van de capillaire golfjes). De karakterisatie en modellering van dit oppervlak heeft geleid tot een aanzienlijke verbetering in de interpretatie van de scatterometer, zoals beschreven is in dit proefschrift. Hierboven is een uiterst simplistisch beeld gegeven van de fysica die van belang is bij de interpretatie van de scatterometer. Het eerste hoofdstuk van dit proefschrift beschrijft in meer detail de fysische modellering van belang bij de interpretatie van de scatterometer metingen. Ten eerste, de topografie van het zeeoppervlak is uitermate gecompliceerd en niet nauwkeurig te beschrijven met eenvoudige mathematische vergelijkingen. De capillaire golven hebben een andere fasesnelheid dan de langere golven en beide hebben hiermee een ingewikkelde dynamische interactie. Bij hogere windsnelheid breken de golven en ontstaan er schuimkoppen, hetgeen de fysische beschrijving verder compliceert. Ten tweede, de interactie van een schuin invallende microgolfbundel met dit gecompliceerde oppervlak is evenmin nauwkeurig te beschrijven. Zowel verstrooiing als reflectie kunnen een rol spelen. Ten derde, over de relatie tussen de amplitude van de capillaire golven en de wind op enige hoogte, laten we veronderstellen 10 m, is in de literatuur niet de overeenstemming tot in het gewenste detail. Bij lage windsnelheid zouden de oppervlaktespanning of variaties in de wind variabiliteit een rol kunnen spelen. Gezien de fysische complexiteit, is het niet verwonderlijk dat voor de interpretatie van scatterometer metingen statistische methoden hun opgang gevonden hebben. Dit proefschrift gaat met name in op deze methoden, en geeft, aan de hand van vijf wetenschappelijke publicaties, een tamelijk volledig beeld van de "state-of-the-art", zoals die bereikt is met de?SAMENVATTING ix ERS scatterometers (ERS-1 vanaf 17 juli 1991 en later ERS-2 vanaf 22 november 1995). Het derde hoofdstuk behandelt de visualisatie van de gemeten tritsen in de 3D meetruimte, de bepaling van de spreiding van de metingen rond het hoornvormige oppervlak, en de schatting van de meest waarschijnlijke "werkelijke" (of ruisvrije) trits bij het hoornvormige oppervlak gegeven de metingen en hun nauwkeurigheid (inversie). De perceptie dat de metingen met grote waarschijnlijkheid dichtbij een hoornvormig oppervlak liggen, vormt essentiële a priori informatie van belang voor de inversie. Een inversieprocedure gestoeld op waarschijnlijkheidstheorie is afgeleid. Verder worden aan de hand van de structuur van het hoornvormige oppervlak indicatoren bepaald, van belang voor de kwaliteitscontrole, instrumentbewaking, en de verdere verwerking van de gegevens. In de appendix wordt een methode besproken die beschrijft hoe, aan de hand van geselecteerde windgegevens en een goed wind-microgolf verband, ofwel transfer functie, de scatterometer verstrooiingsmetingen gecalibreerd kunnen worden boven de oceaan. Het blijkt dat deze calibratie, die per antenne wordt uitgevoerd, uiterst nauwkeurig is, en, wanneer toegepast, in de 3D meetruimte de verdeling van gemeten tritsen gemiddeld dichterbij de door de transfer functie gemodelleerde hoorn brengt. Dit levert een verbetert scatterometer wind product op. De methode was met name van groot belang voor de validatie en calibratie van de ERS-2 scatterometer, voordat de instrumentele calibratie was voltooid. Met behulp van een set windgegevens uit een weermodel en hun geschatte nauwkeurigheden, passend in locatie en tijd bij een set van scatterometer metingen en hun geschatte nauwkeurigheden, kan met quasi-lineaire schattingstheorie ("Maximum Likelihood Estimation") de meest waarschijnlijke wind-microgolf transfer functie worden afgeleid. De niet-lineariteit en onnauwkeurige formulering van de transfer functie, een niet-uniforme verdeling van invoergegevens, en een inaccurate formulering van de geschatte nauwkeurigheid kunnen hier een goed resultaat in de weg staan. Een nieuwe functie, genoemd CMOD4, wordt afgeleid in hoofdstuk IV. Een eerste eis die gesteld wordt aan een transfer functie, is dat het in de 3D meetruimte nauwkeurig bij de gemeten tritsen past. Wanneer de "fit" optimaal is zal het gecombineerde effect van meetonnauwkeurigheid en inversiefout kleiner zijn dan 0.5 m s -1 in de wind vector. CMOD4 blijkt binnen deze fout bij de metingen te passen. Een tweede eis is, dat voor een onafhankelijke gegevensset, het verschil tussen de geïnverteerde scatterometer wind en de bijpassende wind van bijvoorbeeld een weermodel zo klein mogelijk is. In de praktijk blijkt dat deze tweede eis impliciet volgt uit de eerste, maar ook dat de onnauwkeurigheid van de scatterometer wind met name wordt bepaald door de associatie van een locatie op de hoorn met een wind vector. De onnauwkeurigheid in de scatterometer wind kan dan ook goed beschreven worden in het wind domein.?SAMENVATTING x In hoofdstuk V wordt dit laatste verder uitgewerkt, en wordt gestreefd naar een gedetailleerde wind calibratie met behulp van in situ gegevens. Windgegevens bevatten doorgaans een relatief grote onnauwkeurigheid. Het wordt aangetoond dat ijking of regressie van zulke gegevens niet mogelijk is in een vergelijking van twee meetsystemen, tenzij de nauwkeurigheid van één van de twee meetsystemen bekend is. In de praktijk is dit meestal niet zo. Voor deze gevallen wordt een methode voorgesteld die uitgaat van de simultane vergelijking van drie meetsystemen. In dit geval kan zowel de ijking als een foutenmodel voor de drie meetsystemen worden opgelost. Toepassing van de methode laat zien dat de scatterometer wind afgeleid met behulp van CMOD4 ruwweg 5 % te laag is, en de oppervlaktewind van het gebruikte weermodel ongeveer 5 % te hoog. Het hoornvormige oppervlak blijkt te bestaan uit twee nauw samenvallende laagjes. Wanneer de wind een component heeft in de kijkrichting van de middelste microgolfbundel wordt de ene hoorn beschreven, en wanneer de wind een component heeft tegengesteld hieraan, de andere. Uit een trits metingen (met ruis) kan dus in het algemeen niet een unieke windvector worden bepaald. Twee ongeveer tegengestelde oplossingen resulteren. Deze dubbelzinnigheid in de windrichting kan in de praktijk worden opgelost door die oplossing te kiezen die het dichtst bij een korte termijn weervoorspelling ligt. Daarna kunnen eisen worden gesteld aan de ruimtelijke consistentie van het gevonden windvector veld. Zoals beschreven in hoofdstuk V levert zo'n methode de goede oplossing in meer dan 99 % van de gevallen. Zo kan een in het algemeen kwalitatief goed windproduct worden afgeleid uit de ERS scatterometermetingen. In het tweede gedeelte van hoofdstuk V wordt ingegaan op de assimilatie van scatterometergegevens in weermodellen. Voor variationele gegevensassimilatie wordt een methode voorgesteld, waarbij de dubbelzinnige scatterometerwinden worden geassimileerd, en niet direct de terugstrooiingsmetingen. Dit vanwege het feit dat de onzekerheid in de interpretatie van de scatterometer, het best is uit te drukken als een fout in de wind. De projectie van deze fout op de microgolfmetingen is niet-lineair, en daarmee tamelijk moeilijk te verwerken binnen de context van meteorologische variationele gegevensassimilatie. Assimilatie van de dubbelzinnige wind daarentegen is tamelijk recht toe recht aan. De scatterometermetingen leiden tot een duidelijk betere analyse en korte-termijn voorspelling van het windveld boven zee. De bedekking is echter zodanig dat andere windwaarnemingen nog lang een zeer welkome aanvulling zullen zijn. Nieuwe Amerikaanse scatterometers met een grotere bedekking zijn in ontwikkeling (met name QuikSCAT en SeaWinds). Vanwege hun andere geometrie en golflengte is echter eerst ontwikkelwerk nodig om tot een gedegen interpretatie te komen. De in dit proefschrift beschreven methodologie kan een belangrijke rol spelen in de interpretatie van de gegevens van deze scatterometers. De volgende generatie Europese scatterometers (ASCAT genoemd) heeft een?SAMENVATTING xi grote bedekking en de microgolflengte en meetgeometrie van de ERS scatterometers. Hiermee zijn we op termijn verzekerd van een goed scatterometer wind product.?SAMENVATTING xii

A revision of the tribe Planitorini van Achterberg (Hymenoptera, Braconidae, Euphorinae), with description of a new genus from Australia.

PubMed

van Achterberg, Cornelis; Quicke, Donald L J; Boring, C Andrew

2017-01-01

The tribe Planitorini van Achterberg (Hymenoptera: Braconidae: Euphorinae) is revised. One new genus Paramannokeraia gen. n. (type species: P. gibsoni sp. n. ) and five new species from Australia are described and illustrated: Mannokeraia albipalpis van Achterberg, sp. n. , M. nigrita van Achterberg, sp. n. , M. punctata van Achterberg, sp. n. , Paramannokeraia gibsoni van Achterberg & Quicke, sp. n. and P. juliae van Achterberg, sp. n. The tribe Mannokeraiini van Achterberg, 1995, is synonymized with the tribe Planitorini ( syn. n. ).

A revision of the tribe Planitorini van Achterberg (Hymenoptera, Braconidae, Euphorinae), with description of a new genus from Australia

PubMed Central

van Achterberg, Cornelis; Quicke, Donald L.J.; Boring, C. Andrew

2017-01-01

Abstract The tribe Planitorini van Achterberg (Hymenoptera: Braconidae: Euphorinae) is revised. One new genus Paramannokeraia gen. n. (type species: P. gibsoni sp. n.) and five new species from Australia are described and illustrated: Mannokeraia albipalpis van Achterberg, sp. n., M. nigrita van Achterberg, sp. n., M. punctata van Achterberg, sp. n., Paramannokeraia gibsoni van Achterberg & Quicke, sp. n. and P. juliae van Achterberg, sp. n. The tribe Mannokeraiini van Achterberg, 1995, is synonymized with the tribe Planitorini (syn. n.). PMID:29290713

Consequences of the Introduction of Insensitive Munitions on Safety, Collateral Damage and Operations (consequenties van de invoering van mkm-munitie op veiligheid, gevolgschade en (internationaal) opereren

DTIC Science & Technology

2006-06-01

van de werkzaamheden In dit rapport worden de gevolgen van initiatie van munitie door een ongewilde externe stimulus beschouwd aan de hand van reele...operationele scenario’s. Dit wordt vergeleken met de gevolgen in dezelfde scenario’s, waarin gebruik is gemaakt van Minder Kwetsbare Munitie (MKM). Naast...de historie van MKM wordt uitgelegd wat Inleiding of terroristische activiteiten, maar ook door MKM is. Vervolgens worden de gevolgen Munitie en de

An improved Rosetta pedotransfer function and evaluation in earth system models

NASA Astrophysics Data System (ADS)

Zhang, Y.; Schaap, M. G.

2017-12-01

Soil hydraulic parameters are often difficult and expensive to measure, leading to the pedotransfer functions (PTFs) an alternative to predict those parameters. Rosetta (Schaap et al., 2001, denoted as Rosetta1) are widely used PTFs, which is based on artificial neural network (ANN) analysis coupled with the bootstrap re-sampling method, allowing the estimation of van Genuchten water retention parameters (van Genuchten, 1980, abbreviated here as VG), saturated hydraulic conductivity (Ks), as well as their uncertainties. We present an improved hierarchical pedotransfer functions (Rosetta3) that unify the VG water retention and Ks submodels into one, thus allowing the estimation of uni-variate and bi-variate probability distributions of estimated parameters. Results show that the estimation bias of moisture content was reduced significantly. Rosetta1 and Posetta3 were implemented in the python programming language, and the source code are available online. Based on different soil water retention equations, there are diverse PTFs used in different disciplines of earth system modelings. PTFs based on Campbell [1974] or Clapp and Hornberger [1978] are frequently used in land surface models and general circulation models, while van Genuchten [1980] based PTFs are more widely used in hydrology and soil sciences. We use an independent global scale soil database to evaluate the performance of diverse PTFs used in different disciplines of earth system modelings. PTFs are evaluated based on different soil characteristics and environmental characteristics, such as soil textural data, soil organic carbon, soil pH, as well as precipitation and soil temperature. This analysis provides more quantitative estimation error information for PTF predictions in different disciplines of earth system modelings.

Impact of low-level BK polyomavirus viremia on intermediate-term renal allograft function.

PubMed

Korth, Johannes; Widera, Marek; Dolff, Sebastian; Guberina, Hana; Bienholz, Anja; Brinkhoff, Alexandra; Anastasiou, Olympia Evdoxia; Kribben, Andreas; Dittmer, Ulf; Verheyen, Jens; Wilde, Benjamin; Witzke, Oliver

2018-02-01

BK polyomavirus (BKPyV)-associated nephropathy (PyVAN) is a significant cause of premature renal transplant failure. High-level BKPyV viremia is predictive for PyVAN; however, low-level BKPyV viremia does not necessarily exclude the presence of PyVAN. As data are limited regarding whether or not low-level BKPyV viremia has an effect on intermediate-term graft outcome, this study analyzes the impact of low-level BKPyV viremia on intermediate-term graft function and outcome compared with high-level viremia and non-viremic patients. All renal transplant patients received follow-up examinations at the Department of Nephrology, University Hospital Essen. Patients were screened for BKPyV viremia and stratified into three groups according to their maximum BKPyV load in serum (low-level viremia, high-level viremia, and no viremia). In 142 of 213 (67%) patients, BKPyV was never detected in serum; 42 of 213 (20%) patients were found positive for low-level viremia (≤10 4 copies/mL); and 29 of 213 (13%) patients showed high-level viremia (>10 4 copies/mL). No significant differences regarding transplant function and graft failure were observed between patients without BKPyV viremia (delta estimated glomerular filtration rate [eGFR] +0.1 mL/min [month 1 vs last visit at month 44]) and patients with low-level BKPyV viremia (delta eGFR -1.7 mL/min). In patients with high-level viremia, transplant function was significantly restricted (delta eGFR -6.5 mL/min) compared with low-level viremia until the last visit at 44 ± 9.7 months after transplantation. Although the graft function and graft loss were worse in the high-level viremia group compared with no viremia (eGFR 37 vs 45 mL/min), the difference was not significant. High-level viremia was associated with impaired graft function. In contrast, low-level BKPyV viremia had no significant impact on intermediate-term graft function. © 2017 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

Anisotropy of the elastic properties of crystalline cellulose Iß from first principles density functional theory with Van der Waals interactions

Treesearch

Fernando L. Dri; Louis G. Jr. Hector; Robert J. Moon; Pablo D. Zavattieri

2013-01-01

In spite of the significant potential of cellulose nanocrystals as functional nanoparticles for numerous applications, a fundamental understanding of the mechanical properties of defect-free, crystalline cellulose is still lacking. In this paper, the elasticity matrix for cellulose Iß with hydrogen bonding network A was calculated using ab initio...

Including screening in van der Waals corrected density functional theory calculations: the case of atoms and small molecules physisorbed on graphene.

PubMed

Silvestrelli, Pier Luigi; Ambrosetti, Alberto

2014-03-28

The Density Functional Theory (DFT)/van der Waals-Quantum Harmonic Oscillator-Wannier function (vdW-QHO-WF) method, recently developed to include the vdW interactions in approximated DFT by combining the quantum harmonic oscillator model with the maximally localized Wannier function technique, is applied to the cases of atoms and small molecules (X=Ar, CO, H2, H2O) weakly interacting with benzene and with the ideal planar graphene surface. Comparison is also presented with the results obtained by other DFT vdW-corrected schemes, including PBE+D, vdW-DF, vdW-DF2, rVV10, and by the simpler Local Density Approximation (LDA) and semilocal generalized gradient approximation approaches. While for the X-benzene systems all the considered vdW-corrected schemes perform reasonably well, it turns out that an accurate description of the X-graphene interaction requires a proper treatment of many-body contributions and of short-range screening effects, as demonstrated by adopting an improved version of the DFT/vdW-QHO-WF method. We also comment on the widespread attitude of relying on LDA to get a rough description of weakly interacting systems.

Complete sequence of Enterococcus faecium pVEF3 and the detection of an omega-epsilon-zeta toxin-antitoxin module and an ABC transporter.

PubMed

Sletvold, H; Johnsen, P J; Hamre, I; Simonsen, G S; Sundsfjord, A; Nielsen, K M

2008-07-01

Glycopeptide resistant Enterococcus faecium (GREF) persists on Norwegian poultry farms despite the ban on the growth promoter avoparcin. The biological basis for long-term persistence of avoparcin resistance is not fully understood. This study presents the complete DNA sequence of the E. faecium R-plasmid pVEF3 and functional studies of some plasmid-encoded traits (a toxin-antitoxin (TA) system and an ABC transporter) that may be of importance for plasmid persistence. The pVEF3 (63.1 kbp), isolated from an E. faecium strain of poultry origin sampled in Norway in 1999, has 71 coding sequences including the vanA avoparcin/vancomycin resistance encoding gene cluster. pVEF3 encodes the TA system omega-epsilon-zeta, and plasmid stability tests and transcription analysis show that omega-epsilon-zeta is functional in Enterococcus faecalis OGIX, although with decreasing effect over time. The predicted ABC transporter was not found to confer reduced susceptibility to any of the 28 substances tested. The TA system identified in the pVEF-type plasmids may contribute to vanA plasmid persistence on Norwegian poultry farms. However, size and compositional heterogeneity among E. faecium vanA plasmids suggest that additional plasmid maintenance systems in combination with host specific factors and frequent horizontal gene transfer and rearrangement causes the observed plasmid composition and distribution patterns.

Fabrication of functional ultrathin single-crystal nanowires from quasi-one dimensional van der Waals crystals Ta2(Pd or Pt)3Se8

NASA Astrophysics Data System (ADS)

Liu, Xue; Liu, Jinyu; Hu, Jin; Yue, Chunlei; Mao, Zhiqiang; Wei, Jiang; Zhu, Yibo; Sanchez, Ana; Antipina, Liubov; Sorokin, Pavel

Micromechanical exfoliation or wet exfoliation of two-dimensional van der Waals materials has triggered an explosive interest in 2D material research. In our work, we extend this idea to 1D van der Waals material. By using micromechanical exfoliation or wet exfoliation, 1D nanowire with size as small as six molecular ribbons can be readily achieved in the Ta2(Pd or Pt)3Se8 system. The semiconducting properties of exfoliated Ta2Pd3Se8 nanowires show n-type, whereas Ta2Pt3Se8 nanowires are p-type. Our electronic band structure calculation for Ta2Pd3Se8 nanowire reveals that from multi-ribbon to single-ribbon the band gap evolves from indirect 0.5eV in bulk to direct 1eV in single-ribbon. A functional ``NOT'' gate consisting of field-effect transistors based on these two types of complementary nanowires has also been successfully realized. Moreover, the photocurrent response of Ta2Pd3Se8 nanowire transistors has been studied as well. Ta2(Pd or Pt)3Se8 system, as an intrinsic quasi-1D material, provides a viable platform for the study of low dimensional condensed matter physics. We acknowledge the financial support from DOE and BoRSF.

Inelastic processes in atomic collisions involving ground state and laser-prepared atoms

NASA Astrophysics Data System (ADS)

Planje, Willem Gilles

1999-11-01

In dit proefschrift worden experimenten beschreven waarbij ionen of atomen met een bepaalde snelheid op een ensemble van doelwitatomen worden gericht. Wanneer twee deeltjes elkaar voldoende genaderd hebben, vindt er wissel- werking plaats waarbij allerlei processen kunnen optreden. Deze processen resulteren in specieke eindproducten. Kennis over de interactie tussen twee botsingspartners wordt verkregen door te bekijken welke eindproducten ontstaan, en in welke mate. Een belangrijke grootheid die van invloed is op mogelijke processen is de onderlinge snelheid van de twee kernen, oftewel de botsingssnelheid. Wanneer de botsingssnelheid voldoende klein is dan kunnen de verschillende reactiemechanismen zowel kwalitatief als kwanti- tatief vaak goed voorspeld worden door het systeem te beschouwen als een kort-stondig molecuul, opgebouwd uit de twee botsende deeltjes. De ver- schillende processen die kunnen optreden worden gekwaliceerd afhankelijk van de vorming van bepaalde eindproducten. Ruwweg de volgende indeling kan gemaakt worden: 1. de interne structuur van de eindproducten zijn identiek aan die van de beginproducten. We spreken dan van een elastische botsing. 2. e en van de deeltjes of beiden worden in een aangeslagen toestand ge- bracht (of ge¨oniseerd). Dit zijn processen waarbij de herschikte elek- tronen zich bij de oorspronkelijke kern bevinden. We spreken dan van excitatie of ionisatie. 3. e en of meerdere elektronen bevinden zich bij de andere kern na de botsing (eventueel in aangeslagen toestand). We spreken dan van elek- tronenoverdracht. In het eerste deel van deze dissertatie worden botsingsexperimenten tussen heliumionen en natriumatomen beschreven waarbij het proces van elek- tronenoverdracht wordt onderzocht. Bij dit mechanisme is het buitenste 117?Samenvatting natriumelektron betrokken. Deze kan relatief gemakkelijk `overspringen' naar het heliumion wanneer deze zich dicht in de buurt van het natrium- atoom bevindt. Het elektron kan hierbij een bepaalde (aangeslagen) toe- stand bezetten. Wij meten de bezetting van de heliumtoestanden die onder uitzending van XUV licht ( ? 58 nm) vervallen naar de heliumgrondtoe- stand. Door de lichtintensiteit te meten onderzoeken we de mate van elek- tronenoverdracht naar een selecte groep van singlet helium`eind'toestanden, namelijk He(1s2p), He(1s3s), He(1s3p) en He(1s3d). In een reactie- vergelijking ziet het mechanisme er als volgt uit: He + (1s) + ( Na(3s) Na(3p) e- -! He + Na + -! He(1s 2 ) +h(58 nm) + Na + Het experiment kent een extra dimensie door het feit dat het, in beginsel bol- symmetrische, natriumatoom een bepaalde ruimtelijk uitlijning kan worden meegegeven. Met behulp van laserlicht van een specieke frequentie en po- larisatie, wordt het buitenste natriumelektron in een aangeslagen p toestand gebracht. Het aanslaan naar deze toestand heeft als gevolg dat het valentie- elektron zich op grotere afstand van zijn kern bevindt dan voorheen. Daar- naast kan, afhankelijk van de gebruikte laserpolarisatie, het buitenste elek- tron zich nu rond de natriumkern bewegen volgens een bepaalde anisotrope verdeling, de bolsymmetrie is doorbroken. De eecten van de excitatie en ruimtelijk verdeling van dit natriumelektron op het proces van elektronen- overdracht zijn onderzocht voor botsingsenergie¨en vari¨erend van 0.5 keV tot 6.0 keV. De metingen laten zien dat het eect van laserexcitatie een bezettingstoe- name van de beschouwde singlet heliumtoestanden betekent, ongeacht de uitlijning van het natrium 3p elektron. Dit is simpelweg te begrijpen uit het feit dat het 3p natrium elektron minder sterk gebonden is en elektro- nenoverdracht makkelijker gaat. Daarnaast is de uitlijning van het aanges- lagen elektron van invloed op de elektronenoverdracht. De resultaten zijn vergeleken met berekeningen van S.E. Nielsen en T.H. Rod [13], die de elek- tronoverdracht beschrijven in een model waarbij het betrokken elektron zich beweegt in bepaalde eectieve potentiaalvelden. De goede overeenkomsten van onze metingen met de berekeningen rechtvaardigen de theoretische be- nadering van Nielsen en Rod. 118?Samenvatting In het tweede gedeelte van het proefschrift worden botsingen beschouwd tussen helium- en neonatomen. Hierbij wordt nu niet gekeken naar bots- ingsproducten die zich manifesteren door bepaald licht uit te zenden, maar een elektron emitteren met een bepaalde energie. Verschillende soorten `eind'producten kunnen elektronen uitzenden, waaronder de negatieve ion- toestanden. Het elektronenspectrum, gemeten voor dit botsingssysteem, vertoont twee pieken die het spectrum domineren bij 16.2 eV en 19.4 eV voor verschillende botsingsenergie¨en tussen de 0.35 keV en 6.0 keV. Deze piekstructuren wijzen op de vorming van de kort-levende, negatieve iontoe- standen Ne-(2p 5 3s 2 ) en He-(1s2s 2 ) ten gevolge van de overdracht van e en elektron: He 0 + Ne 0 -! He-(1s2s 2 ) +Ne + (2p 5 ) 3 10- 14 s -! He 0 (1s 2 ) +Ne + + e- (19.37 eV) He 0 + Ne 0 -! He + (1s) +Ne-(2p 5 3s 2 ) 2:5 10- 13 s -! He + (1s) +Ne 0 (2p 6 ) +e- (16.15 eV) De meetresultaten vertonen een fenomeen waarbij de bezettingen van de negatieve iontoestanden een oscillerend gedrag vertonen als functie van de botsingssnelheid. Dit duidt op interferentie tussen de twee bijna-ontaarde moleculaire toestanden [He- + Ne + ] en[He + + Ne-]. Het is echter zeer op- merkelijk dat deze oscillatie wordt waargenomen in een experiment als deze, waarin de uitgezonden elektronen worden gemeten ongeacht de afbuighoek van het heliumatoom. Dit impliceert een speciek aanslagmechanisme van de moleculaire negatieve iontoestanden. Nader beschouwing van het bots- ingssysteem laat zien dat het instantane molecuul twee overgangen moet ondergaan voordat de negatieve iontoestanden gevormd worden. Als gevolg hiervan is de snelheid waarmee het negatieve en positieve ion uit elkaar be- wegen nagenoeg onafhankelijk van de afbuighoek van het helium projectiel en is oscillatie mogelijk waarneembaar. De wisselwerking tussen de twee beschouwde moleculaire toestanden impliceert gecorreleerde overdracht van twee elektronen: He- + Ne + 2e- ! He + + Ne- Door het quasi-resonante systeem als resonant te beschouwen kan het fenomeen kwalitatief goed verklaard worden. 119?Samenvatting Inhet laatstedeelwordt de bevolkingvanauto¨oniserende natriumtoestanden bekeken in He +=0 + Na botsingen. In tegenstelling tot de voorgaande exper- imenten waarin elektronenoverdracht beschouwd werd, betreft het hier een excitatiemechanisme. De beschouwde `eind'producten, i.e. de auto¨oniserende natriumtoestanden, bestaan in het algemeen kort en gaan over naar een stabiele iontoestand onder uitzending van een elektron met een toestands- karakteristieke kinetische energie. Door de elektronenspectra te meten bij verschillende botsingsenergie¨en, wordt de bezetting van de auto¨oniserende toestanden onderzocht. Ook hier wordt het eect van laserexcitatie en laser- polarisatie van het natriumatoom op de vorming van deze toestanden, en de mate waarin, bekeken. De metingen laten zien dat zowel in He + -Na als in He 0 -Na botsingen de invloed van de ruimtelijk uitlijning van het buitenste natriumelektron op de elektronenspectra nihil is. Dit impliceert dat het betrokken 3p elektron hoofdzakelijk een passieve rol speelt in de vorming van auto¨oniserende toe- standen: het blijft hoofdzakelijk de 3p toestand bezetten als een `toeschouwer' zonder een overgang te maken naar een andere toestand. Dit wordt boven- dien bevestigd door het feit dat wanneer een fractie natriumatomen aange- slagen wordt naar de p toestand dit een even grote reductie betekent van onder meer de populatie van de auto¨oniserende toestand Na(2p 5 3s 2 ). De verwachte grote toename van Na(2p 5 3p 2 ) toestanden, in geval van Na(3p) doelwitten, is niet waargenomen. 120?121?122

The first report of the vanC₁ gene in Enterococcus faecium isolated from a human clinical specimen.

PubMed

Sun, Mingyue; Wang, Yue; Chen, Zhongju; Zhu, Xuhui; Tian, Lei; Sun, Ziyong

2014-09-01

The vanC₁ gene, which is chromosomally located, confers resistance to vancomycin and serves as a species marker for Enterococcus gallinarum. Enterococcus faecium TJ4031 was isolated from a blood culture and harbours the vanC₁gene. Polymerase chain reaction (PCR) assays were performed to detect vanXYc and vanTc genes. Only the vanXYc gene was found in the E. faecium TJ4031 isolate. The minimum inhibitory concentrations of vancomycin and teicoplanin were 2 µg/mL and 1 µg/mL, respectively. Real-time reverse transcription-PCR results revealed that the vanC₁ and vanXYc genes were not expressed. Pulsed-field gel electrophoresis and southern hybridisation results showed that the vanC₁ gene was encoded in the chromosome. E. faecalis isolated from animals has been reported to harbour vanC₁gene. However, this study is the first to report the presence of the vanC₁gene in E. faecium of human origin. Additionally, our research showed the vanC₁gene cannot serve as a species-specific gene of E. gallinarum and that it is able to be transferred between bacteria. Although the resistance marker is not expressed in the strain, our results showed that E. faecium could acquire the vanC₁gene from different species.

Effects of van der Waals Interactions in the Adsorption of Isooctane and Ethanol on Fe(100) Surfaces

PubMed Central

2014-01-01

van der Waals (vdW) forces play a fundamental role in the structure and behavior of diverse systems. Because of development of functionals that include nonlocal correlation, it is possible to study the effects of vdW interactions in systems of industrial and tribological interest. Here we simulated within the framework of density functional theory (DFT) the adsorption of isooctane (2,2,4-trimethylpentane) and ethanol on an Fe(100) surface, employing various exchange–correlation functionals to take vdW forces into account. In particular, this paper discusses the effect of vdW forces on the magnitude of adsorption energies, equilibrium geometries, and their role in the binding mechanism. According to our calculations, vdW interactions increase the adsorption energies and reduce the equilibrium distances. Nevertheless, they do not influence the spatial configuration of the adsorbed molecules. Their effect on the electronic density is a nonisotropic, delocalized accumulation of charge between the molecule and the slab. In conclusion, vdW forces are essential for the adsorption of isooctane and ethanol on a bcc Fe(100) surface. PMID:25126156

Oscillations and Rolling for Duffing's Equation

NASA Astrophysics Data System (ADS)

Aref'eva, I. Ya.; Piskovskiy, E. V.; Volovich, I. V.

2013-01-01

The Duffing equation has been used to model nonlinear dynamics not only in mechanics and electronics but also in biology and in neurology for the brain process modeling. Van der Pol's method is often used in nonlinear dynamics to improve perturbation theory results when describing small oscillations. However, in some other problems of nonlinear dynamics particularly in case of Duffing-Higgs equation in field theory, for the Einsten-Friedmann equations in cosmology and for relaxation processes in neurology not only small oscillations regime is of interest but also the regime of slow rolling. In the present work a method for approximate solution to nonlinear dynamics equations in the rolling regime is developed. It is shown that in order to improve perturbation theory in the rolling regime it turns out to be effective to use an expansion in hyperbolic functions instead of trigonometric functions as it is done in van der Pol's method in case of small oscillations. In particular the Duffing equation in the rolling regime is investigated using solution expressed in terms of elliptic functions. Accuracy of obtained approximation is estimated. The Duffing equation with dissipation is also considered.

Tweede Serie Ergonomietests Lichtgewicht Bommenpakken (Second Series of Ergonomic Tests on Lightweight Bomb Disposal Suits)

DTIC Science & Technology

2007-12-01

warmtebelastingtests vast te stellen en (sit-and-reach, stand-and-reach. abductie referentiewaarden te bepalen door het van de arnen, anteflexie van de armen ...volgende, bewegingbeperkingtests: sit-and-reach, stand-and-reach. abductie van de armen , anteflexie van de armen en beperking van zicht. Bij de sit-and...gebogen op de rand van een tafel en houdt de armen zo ver mogeijk gestrekt naar voren op tafel. Daarbij wordt de afstand vanaf de rand van de tafel tot

Molecular Characterization of Enterococcus faecalis N06-0364 with Low-Level Vancomycin Resistance Harboring a Novel d-Ala-d-Ser Gene Cluster, vanL▿

PubMed Central

Boyd, David A.; Willey, Barbara M.; Fawcett, Darlene; Gillani, Nazira; Mulvey, Michael R.

2008-01-01

Enterococcus faecalis N06-0364, exhibiting a vancomycin MIC of 8 μg/ml, was found to harbor a novel d-Ala-d-Ser gene cluster, designated vanL. The vanL gene cluster was similar in organization to the vanC operon, but the VanT serine racemase was encoded by two separate genes, vanTmL (membrane binding) and vanTrL (racemase). PMID:18458129

Predicting vapor liquid equilibria using density functional theory: A case study of argon

NASA Astrophysics Data System (ADS)

Goel, Himanshu; Ling, Sanliang; Ellis, Breanna Nicole; Taconi, Anna; Slater, Ben; Rai, Neeraj

2018-06-01

Predicting vapor liquid equilibria (VLE) of molecules governed by weak van der Waals (vdW) interactions using the first principles approach is a significant challenge. Due to the poor scaling of the post Hartree-Fock wave function theory with system size/basis functions, the Kohn-Sham density functional theory (DFT) is preferred for systems with a large number of molecules. However, traditional DFT cannot adequately account for medium to long range correlations which are necessary for modeling vdW interactions. Recent developments in DFT such as dispersion corrected models and nonlocal van der Waals functionals have attempted to address this weakness with a varying degree of success. In this work, we predict the VLE of argon and assess the performance of several density functionals and the second order Møller-Plesset perturbation theory (MP2) by determining critical and structural properties via first principles Monte Carlo simulations. PBE-D3, BLYP-D3, and rVV10 functionals were used to compute vapor liquid coexistence curves, while PBE0-D3, M06-2X-D3, and MP2 were used for computing liquid density at a single state point. The performance of the PBE-D3 functional for VLE is superior to other functionals (BLYP-D3 and rVV10). At T = 85 K and P = 1 bar, MP2 performs well for the density and structural features of the first solvation shell in the liquid phase.

19 CFR 10.41a - Lift vans, cargo vans, shipping tanks, skids, pallets, and similar instruments of international...

Code of Federal Regulations, 2014 CFR

2014-04-01

... for inspection by Customs officials upon reasonable notice. (3) If the container does not exit the U.S... 19 Customs Duties 1 2014-04-01 2014-04-01 false Lift vans, cargo vans, shipping tanks, skids... Traffic § 10.41a Lift vans, cargo vans, shipping tanks, skids, pallets, and similar instruments of...

19 CFR 10.41a - Lift vans, cargo vans, shipping tanks, skids, pallets, and similar instruments of international...

Code of Federal Regulations, 2012 CFR

2012-04-01

... for inspection by Customs officials upon reasonable notice. (3) If the container does not exit the U.S... 19 Customs Duties 1 2012-04-01 2012-04-01 false Lift vans, cargo vans, shipping tanks, skids... Traffic § 10.41a Lift vans, cargo vans, shipping tanks, skids, pallets, and similar instruments of...

19 CFR 10.41a - Lift vans, cargo vans, shipping tanks, skids, pallets, and similar instruments of international...

Code of Federal Regulations, 2013 CFR

2013-04-01

... for inspection by Customs officials upon reasonable notice. (3) If the container does not exit the U.S... 19 Customs Duties 1 2013-04-01 2013-04-01 false Lift vans, cargo vans, shipping tanks, skids... Traffic § 10.41a Lift vans, cargo vans, shipping tanks, skids, pallets, and similar instruments of...

First and Second Order Stokes Generation by SRS in Methane: Influence of Rep-Rate, Beam Quality and Astigmatism (Opwekking van Eerste en Tweede Orde Stokes d.m.v. SRS in Methaan: Invloed van de Pulsfrequentie, de Bundelkwaliteit en Astigmatisme)

DTIC Science & Technology

1992-09-01

omzettings rendementen van circa 75% gehaad bij een ingangs- energie van 280 mJ. De mogelijkheden tot bet halen van een hoger rendement lijken...of rep-rate, beam quality and astigmatism DImi-Thu-B~mO ITA1EiM-tT-h lF I~~ ~~’ IAPR2 8 1993~ I ~Xtbai Uiitdw FJ.M. van Putten J.C. van den Heuvel RJ.L...Influence of rep-rate. beam quality and astigmatism author(s) : F.J.M. van Putten, I.C. van den Heuvel, R.J.L. Lerou institute : TNO Physics and

Charge transport calculations by a wave-packet dynamical approach using maximally localized Wannier functions based on density functional theory: Application to high-mobility organic semiconductors

NASA Astrophysics Data System (ADS)

Ishii, Hiroyuki; Kobayashi, Nobuhiko; Hirose, Kenji

2017-01-01

We present a wave-packet dynamical approach to charge transport using maximally localized Wannier functions based on density functional theory including van der Waals interactions. We apply it to the transport properties of pentacene and rubrene single crystals and show the temperature-dependent natures from bandlike to thermally activated behaviors as a function of the magnitude of external static disorder. We compare the results with those obtained by the conventional band and hopping models and experiments.

Some new exact solitary wave solutions of the van der Waals model arising in nature

NASA Astrophysics Data System (ADS)

Bibi, Sadaf; Ahmed, Naveed; Khan, Umar; Mohyud-Din, Syed Tauseef

2018-06-01

This work proposes two well-known methods, namely, Exponential rational function method (ERFM) and Generalized Kudryashov method (GKM) to seek new exact solutions of the van der Waals normal form for the fluidized granular matter, linked with natural phenomena and industrial applications. New soliton solutions such as kink, periodic and solitary wave solutions are established coupled with 2D and 3D graphical patterns for clarity of physical features. Our comparison reveals that the said methods excel several existing methods. The worked-out solutions show that the suggested methods are simple and reliable as compared to many other approaches which tackle nonlinear equations stemming from applied sciences.

Hydrodynamics of the VanA-type VanS histidine kinase: an extended solution conformation and first evidence for interactions with vancomycin

PubMed Central

Phillips-Jones, Mary K.; Channell, Guy; Kelsall, Claire J.; Hughes, Charlotte S.; Ashcroft, Alison E.; Patching, Simon G.; Dinu, Vlad; Gillis, Richard B.; Adams, Gary G.; Harding, Stephen E.

2017-01-01

VanA-type resistance to glycopeptide antibiotics in clinical enterococci is regulated by the VanSARA two-component signal transduction system. The nature of the molecular ligand that is recognised by the VanSA sensory component has not hitherto been identified. Here we employ purified, intact and active VanSA membrane protein (henceforth referred to as VanS) in analytical ultracentrifugation experiments to study VanS oligomeric state and conformation in the absence and presence of vancomycin. A combination of sedimentation velocity and sedimentation equilibrium in the analytical ultracentrifuge (SEDFIT, SEDFIT-MSTAR and MULTISIG analysis) showed that VanS in the absence of the ligand is almost entirely monomeric (molar mass M = 45.7 kDa) in dilute aqueous solution with a trace amount of high molar mass material (M ~ 200 kDa). The sedimentation coefficient s suggests the monomer adopts an extended conformation in aqueous solution with an equivalent aspect ratio of ~(12 ± 2). In the presence of vancomycin over a 33% increase in the sedimentation coefficient is observed with the appearance of additional higher s components, demonstrating an interaction, an observation consistent with our circular dichroism measurements. The two possible causes of this increase in s – either a ligand induced dimerization and/or compaction of the monomer are considered. PMID:28397853

In Vivo Fluorescence Confocal Microscopy to Investigate the Role of RhoC in Inflammatory Breast Cancer

DTIC Science & Technology

2005-04-01

5084. 6. Colpaert CG, Vermeulen PB, Benoy I, Soubry A, van Roy F, van Beest P, Goovaerts G, Dirix LY, van Dam P, Fox SB, Harris AL, van MarckEA...cancer. Cancer Res 1999, 59: 5079-5084. 17 14. Colpaert CG, Vermeulen PB, Benoy I, Soubry A, van Roy F, van Beest P, Goovaerts G, Dirix LY, van Dam P...Ohira S, Feng Y, Nikaido T, Konishi I: Up- regulation of small GTPases, RhoA and RhoC, is associated with tumor progression in ovarian carcinoma. Lab

Mentale Inzetbaarheid van Teams: Ontwikkeling van een Moden van Teamfunctioneren als Module voor SCOPE (Mental Readiness of Teams - Development of a Team Model as Module for SCOPE)

DTIC Science & Technology

2007-04-01

inzetbaarheid van teams: ontwikkeling van een model van teamfunctioneren als module voor SCOPE Datumn april 2007 Auteur (s) R. de B~ruin C’. Vervvijs A.J...Datum april 2007 Programmaleider Projectleider Auteur (s) dr. W.A. Lotens, TNO Defensie en A.]. van Vijet, TNO Defensie en R. de Bruin Veiligheid...Deelnemers verwachten wel, in lijn met de theorie , dat een lage cohesie samenhangt met een lage effectiviteit. Een hoge cohesie, daarentegen, zou

User Manual PIRATE Model, Release Beta 1.0. (Handleiding PIRATE model, versie Beta 1.0)

DTIC Science & Technology

1998-01-01

Beperkingen van PIRATE 40 9 . Conclusies en aanbevelingen 41 10. Referenties 42 11 . Ondertekening 43 TNO-rapport FEL-97-A285 Inleiding Bij maritieme...Inhoud Inleiding 7 1.1 Doel van PIRATE 7 1.2 Werking van PIRATE 8 1.3 Opbouw van de handleiding 8 2. Bediening van PIRATE 9 2.1 Systeemvereisten 10...2.2 Installatie 10 2.3 Bediening van de gebruikersinterface 11 2.4 Gebruiken van de figuren in andere programmes 15 3. Radars, radars in PIRATE

Antiferromagnetism in the van der Waals layered spin-lozenge semiconductor CrTe 3

DOE PAGES

McGuire, Michael A.; Garlea, V. Ovidiu; KC, Santosh; ...

2017-04-14

We have investigated the crystallographic, magnetic, and transport properties of the van der Waals bonded, layered compound CrTe 3 on single-crystal and polycrystalline materials. Furthermore, the crystal structure contains layers made up of lozenge-shaped Cr 4 tetramers. Electrical resistivity measurements show the crystals to be semiconducting, with a temperature dependence consistent with a band gap of 0.3 eV. The magnetic susceptibility exhibits a broad maximum near 300 K characteristic of low dimensional magnetic systems. Weak anomalies are observed in the susceptibility and heat capacity near 55 K, and single-crystal neutron diffraction reveals the onset of long-range antiferromagnetic order at thismore » temperature. Strongly dispersive spin waves are observed in the ordered state. Significant magnetoelastic coupling is indicated by the anomalous temperature dependence of the lattice parameters and is evident in structural optimization in van der Waals density functional theory calculations for different magnetic configurations. The cleavability of the compound is apparent from its handling and is confirmed by first-principles calculations, which predict a cleavage energy 0.5 J / m 2 , similar to graphite. Based on our results, CrTe 3 is identified as a promising compound for studies of low dimensional magnetism in bulk crystals as well as magnetic order in monolayer materials and van der Waals heterostructures.« less

Antiferromagnetism in the van der Waals layered spin-lozenge semiconductor CrTe 3

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

McGuire, Michael A.; Garlea, V. Ovidiu; KC, Santosh

We have investigated the crystallographic, magnetic, and transport properties of the van der Waals bonded, layered compound CrTe 3 on single-crystal and polycrystalline materials. Furthermore, the crystal structure contains layers made up of lozenge-shaped Cr 4 tetramers. Electrical resistivity measurements show the crystals to be semiconducting, with a temperature dependence consistent with a band gap of 0.3 eV. The magnetic susceptibility exhibits a broad maximum near 300 K characteristic of low dimensional magnetic systems. Weak anomalies are observed in the susceptibility and heat capacity near 55 K, and single-crystal neutron diffraction reveals the onset of long-range antiferromagnetic order at thismore » temperature. Strongly dispersive spin waves are observed in the ordered state. Significant magnetoelastic coupling is indicated by the anomalous temperature dependence of the lattice parameters and is evident in structural optimization in van der Waals density functional theory calculations for different magnetic configurations. The cleavability of the compound is apparent from its handling and is confirmed by first-principles calculations, which predict a cleavage energy 0.5 J / m 2 , similar to graphite. Based on our results, CrTe 3 is identified as a promising compound for studies of low dimensional magnetism in bulk crystals as well as magnetic order in monolayer materials and van der Waals heterostructures.« less

A common sugar-nucleotide-mediated mechanism of inhibition of (glycosamino)glycan biosynthesis, as evidenced by 6F-GalNAc (Ac3)

PubMed Central

van Wijk, Xander M.; Lawrence, Roger; Thijssen, Victor L.; van den Broek, Sebastiaan A.; Troost, Ran; van Scherpenzeel, Monique; Naidu, Natasha; Oosterhof, Arie; Griffioen, Arjan W.; Lefeber, Dirk J.; van Delft, Floris L.; van Kuppevelt, Toin H.

2015-01-01

Glycosaminoglycan (GAG) polysaccharides have been implicated in a variety of cellular processes, and alterations in their amount and structure have been associated with diseases such as cancer. In this study, we probed 11 sugar analogs for their capacity to interfere with GAG biosynthesis. One analog, with a modification not directly involved in the glycosidic bond formation, 6F-N-acetyl-d-galactosamine (GalNAc) (Ac3), was selected for further study on its metabolic and biologic effect. Treatment of human ovarian carcinoma cells with 50 μM 6F-GalNAc (Ac3) inhibited biosynthesis of GAGs (chondroitin/dermatan sulfate by ∼50–60%, heparan sulfate by ∼35%), N-acetyl-d-glucosamine (GlcNAc)/GalNAc containing glycans recognized by the lectins Datura stramonium and peanut agglutinin (by ∼74 and ∼43%, respectively), and O-GlcNAc protein modification. With respect to function, 6F-GalNAc (Ac3) treatment inhibited growth factor signaling and reduced in vivo angiogenesis by ∼33%. Although the analog was readily transformed in cells into the uridine 5′-diphosphate (UDP)-activated form, it was not incorporated into GAGs. Rather, it strongly reduced cellular UDP-GalNAc and UDP-GlcNAc pools. Together with data from the literature, these findings indicate that nucleotide sugar depletion without incorporation is a common mechanism of sugar analogs for inhibiting GAG/glycan biosynthesis.—Van Wijk, X. M., Lawrence, R., Thijssen, V. L., van den Broek, S. A., Troost, R., van Scherpenzeel, M., Naidu, N., Oosterhof, A., Griffioen, A. W., Lefeber, D. J., van Delft, F. L., van Kuppevelt, T. H. A common sugar-nucleotide-mediated mechanism of inhibition of (glycosamino)glycan biosynthesis, as evidenced by 6F-GalNAc (Ac3). PMID:25868729

The Global Positioning System constellation as a space weather monitor. Comparison of electron measurements with Van Allen Probes data

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

Morley, Steven K.; Sullivan, John P.; Henderson, Michael G.

Energetic electron observations in Earth's radiation belts are typically sparse, and multipoint studies often rely on serendipitous conjunctions. This paper establishes the scientific utility of the Combined X-ray Dosimeter (CXD), currently flown on 19 satellites in the Global Positioning System (GPS) constellation, by cross-calibrating energetic electron measurements against data from the Van Allen Probes. By breaking our cross calibration into two parts—one that removes any spectral assumptions from the CXD flux calculation and one that compares the energy spectra—we first validate the modeled instrument response functions, then the calculated electron fluxes. Unlike previous forward modeling of energetic electron spectra, wemore » use a combination of four distributions that together capture a wide range of observed spectral shapes. Moreover, our two-step approach allowed us to identify, and correct for, small systematic offsets between block IIR and IIF satellites. Using the Magnetic Electron Ion Spectrometer and Relativistic Electron-Proton Telescope on Van Allen Probes as a “gold standard,” here we demonstrate that the CXD instruments are well understood. A robust statistical analysis shows that CXD and Van Allen Probes fluxes are similar and the measured fluxes from CXD are typically within a factor of 2 of Van Allen Probes at energies inline image4 MeV. Our team present data from 17 CXD-equipped GPS satellites covering the 2015 “St. Patrick's Day” geomagnetic storm to illustrate the scientific applications of such a high data density satellite constellation and therefore demonstrate that the GPS constellation is positioned to enable new insights in inner magnetospheric physics and space weather forecasting.« less

The ambivalence of the maternal body: psychoanalytic readings of the legend of Van Gogh.

PubMed

Pollock, G

1994-08-01

This article aims to identify the collective social investment in 'Van Gogh' as a cultural icon, and to ask what function his life story, colourfully illustrated by his art work, has performed in the West since the 1890s. It argues that the life and work of a Dutch artist have become the raw materials for a series of secular 'mystery' plays and christological psychodramas that reflect the ills of twentieth-century experience. The key moments when Van Gogh was made into a figure in a popular imagination were psychologically significant: the Depression and the immediate aftermath of World War II. 'Van Gogh', a fantasy figure of modern man, has been over-'psychologised', his work becoming only the testament to the myth of modern man. Using social-art-historical techniques, the author tries to distance this kind of reading in the case of one drawing of a peasant woman, bending over. Situating the fantasy that the drawing services in precise social and historical terms of bourgeois men formed in childhood in relation to a split feminine/maternal figure of the lady/mother and the working-class nursemaid, the article examines how to use psychoanalysis to read the formal oddities of the work--distortion and monumentality, attention to a fragmented, eroticised but also punished body--for the oscillation between pre-oedipal fantasies of maternal plenitude and awe and oedipal anxieties which sadistically inflict humiliation on the maternal body. Finally, instead of producing Van Gogh as the extreme case of an 'other', the author recognises the drawing as a space where present fantasies of the reader encounter those of the producer. Psychoanalysis informing historically-precise interpretation becomes a demythologising hermeneutic.

The Global Positioning System constellation as a space weather monitor. Comparison of electron measurements with Van Allen Probes data

DOE PAGES

Morley, Steven K.; Sullivan, John P.; Henderson, Michael G.; ...

2016-02-06

Energetic electron observations in Earth's radiation belts are typically sparse, and multipoint studies often rely on serendipitous conjunctions. This paper establishes the scientific utility of the Combined X-ray Dosimeter (CXD), currently flown on 19 satellites in the Global Positioning System (GPS) constellation, by cross-calibrating energetic electron measurements against data from the Van Allen Probes. By breaking our cross calibration into two parts—one that removes any spectral assumptions from the CXD flux calculation and one that compares the energy spectra—we first validate the modeled instrument response functions, then the calculated electron fluxes. Unlike previous forward modeling of energetic electron spectra, wemore » use a combination of four distributions that together capture a wide range of observed spectral shapes. Moreover, our two-step approach allowed us to identify, and correct for, small systematic offsets between block IIR and IIF satellites. Using the Magnetic Electron Ion Spectrometer and Relativistic Electron-Proton Telescope on Van Allen Probes as a “gold standard,” here we demonstrate that the CXD instruments are well understood. A robust statistical analysis shows that CXD and Van Allen Probes fluxes are similar and the measured fluxes from CXD are typically within a factor of 2 of Van Allen Probes at energies inline image4 MeV. Our team present data from 17 CXD-equipped GPS satellites covering the 2015 “St. Patrick's Day” geomagnetic storm to illustrate the scientific applications of such a high data density satellite constellation and therefore demonstrate that the GPS constellation is positioned to enable new insights in inner magnetospheric physics and space weather forecasting.« less

Sexual function in adolescent and young adult survivors of lower extremity bone tumors.

PubMed

Barrera, Maru; Teall, Tanya; Barr, Ronald; Silva, Mariana; Greenberg, Mark

2010-12-15

Improving survival rates and new surgical options have led to increased interest regarding late effects and quality of life in adolescent and young adult survivors of bone cancers, including their sexual functioning. This study investigated sexual functioning in adolescent and young adult survivors of lower limb bone tumors, in relation to surgical treatments, gender differences, depressive symptoms, global self worth, and physical disability. Twenty-eight participants (age range 18-32 years) completed measures of gender specific sexual function, depressive symptoms, global self worth, and physical disability. For analysis, surgical intervention was grouped into limb sparing surgeries (LS; allograft fusion and endoprosthesis) and amputation or Van Nes rotationplasty (AMP). Male survivors reported significantly higher scores than females on total sexual function scores (P = 0.050), sexual drive (P = 0.002), and frequency of sexual thoughts, fantasies or erotic dreams (P = 0.021). Men also reported significantly better physical functioning scores than women (P = 0.012). LS scored significantly lower on frequency of sexual thoughts, fantasies and erotic dreams (P = 0.048) and frequency of sexual experiences (P = 0.016) compared with AMP. In addition, LS reported significantly more depressive symptoms scores (P = 0.004) and lower self worth scores (P = 0.037), than AMP. These results suggest that male survivors of lower extremity bone tumors experience better sexual functioning than women. Survivors of limb sparing surgeries struggle with sexual function, depressive symptoms, and poor self-perception compared to Van Nes rotationplasty and amputation survivors. Copyright © 2010 Wiley-Liss, Inc.

Molecular epidemiology of vancomycin resistant enterococci in a tertiary care hospital in Saudi Arabia.

PubMed

Somily, Ali M; Al-Mohizea, Maha M; Absar, Muhammed M; Fatani, Amal J; Ridha, Afaaf M; Al-Ahdal, Mohammed N; Senok, Abiola C; Al-Qahtani, Ahmed A

2016-08-01

Vancomycin-resistant enterococci (VRE) are a major cause of nosocomial infections with high mortality and morbidity. There is limited data on the molecular characterization of VRE in Saudi Arabia. This study was carried out to investigate the premise that a shift in VRE epidemiology is occurring in our setting. Enterococcus species identification and susceptibility testing plus VRE phenotypic confirmation by vancomycin and teicoplanin E-test were carried out. Vancomycin resistance genes were detected by PCR. Strain typing was conducted using PFGE. Among the strains of Enterococcus spp. investigated in this study, 17 (4.5%) were VRE. With the exception of one isolate from rectal swab, all others were clinical specimens with blood being the commonest source (n = 11; 64.7%), followed by urine (n = 3; 17.6%). The 17 VRE isolates were Enterococcus faecium (n/N = 13/17) and Enterococcus gallinarum (n/N = 4/17). Among E. faecium isolates, vanA(+)/vanB(+) (n/N = 8/13; 62%) exhibiting VanB phenotype were predominant. One of the five vanA(+)E. faecium isolates exhibited a VanB phenotype indicative of vanA genotype-VanB phenotype incongruence. E. gallinarum isolates exhibited a Van C phenotype although two were vanA(+)/vanC1(+). PFGE revealed a polyclonal distribution with eight pulsotypes. These findings indicate an evolving VRE epidemiology with vanA(+)/vanB(+) isolates and vanA genotype-VanB phenotype incongruence isolates, which were previously described as colonizers, are now causing clinical infection. Copyright © 2016 Elsevier Ltd. All rights reserved.

Numerically Exact Calculation of Rovibrational Levels of Cl^-H_2O

NASA Astrophysics Data System (ADS)

Wang, Xiao-Gang; Carrington, Tucker

2014-06-01

Large amplitude vibrations of Van der Waals clusters are important because they reveal large regions of a potential energy surface (PES). To calculate spectra of Van der Waals clusters it is common to use an adiabatic approximation. When coupling between intra- and inter-molecular coordinates is important non-adiabatic coupling cannot be neglected and it is therefore critical to develop and test theoretical methods that couple both types of coordinates. We have developed new product basis and contracted basis Lanczos methods for Van der Waals complexes and tested them by computing rovibrational energy levels of Cl^-H_2O. The new product basis is made of functions of the inter-monomer distance, Wigner functions that depend on Euler angles specifying the orientation of H_2O with respect to a frame attached to the inter-monomer Jacobi vector, basis functions for H_2O vibration, and Wigner functions that depend on Euler angles specifying the orientation of the inter-monomer Jacobi vector with respect to a space-fixed frame. An advantage of this product basis is that it can be used to make an efficient contracted basis by replacing the vibrational basis functions for the monomer with monomer vibrational wavefunctions. Due to weak coupling between intra- and inter-molecular coordinates, only a few tens of monomer vibrational wavefunctions are necessary. The validity of the two new methods is established by comparing energy levels with benchmark rovibrational levels obtained with polyspherical coordinates and spherical harmonic type basis functions. For all bases, product structure is exploited to calculate eigenvalues with the Lanczos algorithm. For Cl^-H_2O, we are able, for the first time, to compute accurate splittings due to tunnelling between the two equivalent C_s minima. We use the PES of Rheinecker and Bowman (RB). Our results are in good agreement with experiment for the five fundamental bands observed. J. Rheinecker and J. M. Bowman, J. Chem. Phys. 124 131102 (2006) J. Rheinecker and J. M. Bowman, J. Chem. Phys. 125 133206 (2006)} S. Horvath, A. B. McCoy, B. M. Elliott, G. H. Weddle, J. R. Roscioli, and M. A. Johnson J. Phys. Chem. A 114 1556 (2010)

Nucleon effective masses in neutron-rich matter

NASA Astrophysics Data System (ADS)

Li, Bao-An; Cai, Bao-Jun; Chen, Lie-Wen; Xu, Jun

2018-03-01

Various kinds of isovector nucleon effective masses are used in the literature to characterize the momentum/energy dependence of the nucleon symmetry potential or self-energy due to the space/time non-locality of the underlying isovector strong interaction in neutron-rich nucleonic matter. The multifaceted studies on nucleon isovector effective masses are multi-disciplinary in nature. Besides structures, masses and low-lying excited states of nuclei as well as nuclear reactions, studies of the isospin dependence of short-range correlations in nuclei from scatterings of high-energy electrons and protons on heavy nuclei also help understand nucleon effective masses especially the so-called E-mass in neutron-rich matter. A thorough understanding of all kinds of nucleon effective masses has multiple impacts on many interesting issues in both nuclear physics and astrophysics. Indeed, essentially all microscopic many-body theories and phenomenological models with various nuclear forces available in the literature have been used to calculate single-nucleon potentials and the associated nucleon effective masses in neutron-rich matter. There are also fundamental principles connecting different aspects and impacts of isovector strong interactions. In particular, the Hugenholtz-Van Hove theorem connects analytically nuclear symmetry energy with both isoscalar and isovector nucleon effective masses as well as their own momentum dependences. It also reveals how the isospin-quartic term in the equation of state of neutron-rich matter depends on the high-order momentum-derivatives of both isoscalar and isovector nucleon potentials. The Migdal-Luttinger theorem facilitates the extraction of nucleon E-mass and its isospin dependence from experimentally constrained single-nucleon momentum distributions. The momentum/energy dependence of the symmetry potential and the corresponding neutron-proton effective mass splitting also affect transport properties and the liquid-gas phase transition in neutron-rich matter. Moreover, they influence the dynamics and isospin-sensitive observables of heavy-ion collisions through both the Vlasov term and the collision integrals of the Boltzmann-Uehling-Uhlenbeck transport equation. We review here some of the significant progresses made in recent years by the nuclear physics community in resolving some of the hotly debated and longstanding issues regarding nucleon effective masses especially in dense neutron-rich matter. We also point out some of the remaining key issues requiring further investigations in the era of high precision experiments using advanced rare isotope beams.

Delivering Single-Walled Carbon Nanotubes to the Nucleus Using Engineered Nuclear Protein Domains.

PubMed

Boyer, Patrick D; Ganesh, Sairaam; Qin, Zhao; Holt, Brian D; Buehler, Markus J; Islam, Mohammad F; Dahl, Kris Noel

2016-02-10

Single-walled carbon nanotubes (SWCNTs) have great potential for cell-based therapies due to their unique intrinsic optical and physical characteristics. Consequently, broad classes of dispersants have been identified that individually suspend SWCNTs in water and cell media in addition to reducing nanotube toxicity to cells. Unambiguous control and verification of the localization and distribution of SWCNTs within cells, particularly to the nucleus, is needed to advance subcellular technologies utilizing nanotubes. Here we report delivery of SWCNTs to the nucleus by noncovalently attaching the tail domain of the nuclear protein lamin B1 (LB1), which we engineer from the full-length LMNB1 cDNA. More than half of this low molecular weight globular protein is intrinsically disordered but has an immunoglobulin-fold composed of a central hydrophobic core, which is highly suitable for associating with SWCNTs, stably suspending SWCNTs in water and cell media. In addition, LB1 has an exposed nuclear localization sequence to promote active nuclear import of SWCNTs. These SWCNTs-LB1 dispersions in water and cell media display near-infrared (NIR) absorption spectra with sharp van Hove peaks and an NIR fluorescence spectra, suggesting that LB1 individually disperses nanotubes. The dispersing capability of SWCNTs by LB1 is similar to that by albumin proteins. The SWCNTs-LB1 dispersions with concentrations ≥150 μg/mL (≥30 μg/mL) in water (cell media) remain stable for ≥75 days (≥3 days) at 4 °C (37 °C). Further, molecular dynamics modeling of association of LB1 with SWCNTs reveal that the exposure of the nuclear localization sequence is independent of LB1 binding conformation. Measurements from confocal Raman spectroscopy and microscopy, NIR fluorescence imaging of SWCNTs, and fluorescence lifetime imaging microscopy show that millions of these SWCNTs-LB1 complexes enter HeLa cells, localize to the nucleus of cells, and interact with DNA. We postulate that the modification of native cellular proteins as noncovalent dispersing agents to provide specific transport will open new possibilities to utilize both SWCNT and protein properties for multifunctional subcellular targeting applications. Specifically, nuclear targeting could allow delivery of anticancer therapies, genetic treatments, or DNA to the nucleus.

RpoS induces expression of the Vibrio anguillarum quorum-sensing regulator VanT.

PubMed

Weber, Barbara; Croxatto, Antony; Chen, Chang; Milton, Debra L

2008-03-01

In vibrios, regulation of the Vibrio harveyi-like LuxR transcriptional activators occurs post-transcriptionally via small regulatory RNAs (sRNAs) that destabilize the luxR mRNA at a low cell population, eliminating expression of LuxR. Expression of the sRNAs is modulated by the vibrio quorum-sensing phosphorelay systems. However, vanT mRNA, which encodes a LuxR homologue in Vibrio anguillarum, is abundant at low and high cell density, indicating that VanT expression may be regulated via additional mechanisms. In this study, Western analyses showed that VanT was expressed throughout growth with a peak of expression during late exponential growth. VanO induced partial destabilization of vanT mRNA via activation of at least one Qrr sRNA. Interestingly, the sigma factor RpoS significantly stabilized vanT mRNA and induced VanT expression during late exponential growth. This induction was in part due to RpoS repressing expression of Hfq, an RNA chaperone. RpoS is not part of the quorum-sensing regulatory cascade since RpoS did not regulate expression or activity of VanO, and RpoS was not regulated by VanO or VanT. VanT and RpoS were needed for survival following UV irradiation and for pigment and metalloprotease production, suggesting that RpoS works with the quorum-sensing systems to modulate expression of VanT, which regulates survival and stress responses.

Interlayer excitons in a bulk van der Waals semiconductor.

PubMed

Arora, Ashish; Drüppel, Matthias; Schmidt, Robert; Deilmann, Thorsten; Schneider, Robert; Molas, Maciej R; Marauhn, Philipp; Michaelis de Vasconcellos, Steffen; Potemski, Marek; Rohlfing, Michael; Bratschitsch, Rudolf

2017-09-21

Bound electron-hole pairs called excitons govern the electronic and optical response of many organic and inorganic semiconductors. Excitons with spatially displaced wave functions of electrons and holes (interlayer excitons) are important for Bose-Einstein condensation, superfluidity, dissipationless current flow, and the light-induced exciton spin Hall effect. Here we report on the discovery of interlayer excitons in a bulk van der Waals semiconductor. They form due to strong localization and spin-valley coupling of charge carriers. By combining high-field magneto-reflectance experiments and ab initio calculations for 2H-MoTe 2 , we explain their salient features: the positive sign of the g-factor and the large diamagnetic shift. Our investigations solve the long-standing puzzle of positive g-factors in transition metal dichalcogenides, and pave the way for studying collective phenomena in these materials at elevated temperatures.Excitons, quasi-particles of bound electron-hole pairs, are at the core of the optoelectronic properties of layered transition metal dichalcogenides. Here, the authors unveil the presence of interlayer excitons in bulk van der Waals semiconductors, arising from strong localization and spin-valley coupling of charge carriers.

Combination Rules for Morse-Based van der Waals Force Fields.

PubMed

Yang, Li; Sun, Lei; Deng, Wei-Qiao

2018-02-15

In traditional force fields (FFs), van der Waals interactions have been usually described by the Lennard-Jones potentials. Conventional combination rules for the parameters of van der Waals (VDW) cross-termed interactions were developed for the Lennard-Jones based FFs. Here, we report that the Morse potentials were a better function to describe VDW interactions calculated by highly precise quantum mechanics methods. A new set of combination rules was developed for Morse-based FFs, in which VDW interactions were described by Morse potentials. The new set of combination rules has been verified by comparing the second virial coefficients of 11 noble gas mixtures. For all of the mixed binaries considered in this work, the combination rules work very well and are superior to all three other existing sets of combination rules reported in the literature. We further used the Morse-based FF by using the combination rules to simulate the adsorption isotherms of CH 4 at 298 K in four covalent-organic frameworks (COFs). The overall agreement is great, which supports the further applications of this new set of combination rules in more realistic simulation systems.

Tunable two-dimensional interfacial coupling in molecular heterostructures

DOE PAGES

Xu, Beibei; Chakraborty, Himanshu; Yadav, Vivek K.; ...

2017-08-22

Two-dimensional van der Waals heterostructures are of considerable interest for the next generation nanoelectronics because of their unique interlayer coupling and optoelectronic properties. Here, we report a modified Langmuir–Blodgett method to organize twodimensional molecular charge transfer crystals into arbitrarily and vertically stacked heterostructures, consisting of bis(ethylenedithio)tetrathiafulvalene (BEDT–TTF)/C 60 and poly (3-dodecylthiophene-2,5-diyl) (P3DDT)/C 60 nanosheets. A strong and anisotropic interfacial coupling between the charge transfer pairs is demonstrated. The van der Waals heterostructures exhibit pressure dependent sensitivity with a high piezoresistance coefficient of -4.4 × 10 -6 Pa -1, and conductance and capacitance tunable by external stimuli (ferroelectric field and magneticmore » field). Density functional theory calculations confirm charge transfer between the n-orbitals of the S atoms in BEDT–TTF of the BEDT–TTF/C 60 layer and the π* orbitals of C atoms in C 60 of the P3DDT/C 60 layer contribute to the inter-complex CT. Thus, the two-dimensional molecular van der Waals heterostructures with tunable optical–electronic–magnetic coupling properties are promising for flexible electronic applications.« less

Individual Differences in Sleep Timing Relate to Melanopsin-Based Phototransduction in Healthy Adolescents and Young Adults

PubMed Central

van der Meijden, Wisse P.; Van Someren, Jamie L.; te Lindert, Bart H.W.; Bruijel, Jessica; van Oosterhout, Floor; Coppens, Joris E.; Kalsbeek, Andries; Cajochen, Christian; Bourgin, Patrice; Van Someren, Eus J.W.

2016-01-01

Study Objectives: Individual differences in sleep timing have been widely recognized and are of particular relevance in adolescents and young adults who often show mild to severely delayed sleep. The biological mechanisms underlying the between-subject variance remain to be determined. Recent human genetics studies showed an association between sleep timing and melanopsin gene variation, but support for functional effects on downstream pathways and behavior was not demonstrated before. We therefore investigated the association between the autonomic (i.e., pupil diameter) and behavioral (i.e., sleep timing) readouts of two different downstream brain areas, both affected by the same melanopsin-dependent retinal phototransduction: the olivary pretectal nucleus (OPN) and the suprachiasmatic nucleus (SCN). Methods: Our study population included 71 healthy individuals within an age range with known vulnerability to a delayed sleep phase (16.8–35.7 y, 37 males, 34 females). Pupillometry was performed to estimate functionality of the intrinsic melanopsin-signaling circuitry based on the OPN-mediated post-illumination pupil response (PIPR) to blue light. Sleep timing was quantified by estimating the SCN-mediated mid-sleep timing in three different ways in parallel: using a chronotype questionnaire, a sleep diary, and actigraphy. Results: All three measures consistently showed that those individuals with a later mid-sleep timing had a more pronounced PIPR (0.03 < P < 0.05), indicating a stronger blue-light responsiveness of the intrinsic melanopsin-based phototransduction circuitry. Conclusions: Trait-like individual differences in the melanopsin phototransduction circuitry contribute to individual differences in sleep timing. Blue light-sensitive young individuals are more prone to delayed sleep. Citation: van der Meijden WP, Van Someren JL; te Lindert BH, Bruijel J, van Oosterhout F, Coppens JE, Kalsbeek A, Cajochen C, Bourgin P, Van Someren EJ. Individual differences in sleep timing relate to melanopsin-based phototransduction in healthy adolescents and young adults. SLEEP 2016;39(6):1305–1310. PMID:27091519

Antibiotic Treatment Affects Intestinal Permeability and Gut Microbial Composition in Wistar Rats Dependent on Antibiotic Class

PubMed Central

Tulstrup, Monica Vera-Lise; Christensen, Ellen Gerd; Carvalho, Vera; Linninge, Caroline; Ahrné, Siv; Højberg, Ole; Licht, Tine Rask; Bahl, Martin Iain

2015-01-01

Antibiotics are frequently administered orally to treat bacterial infections not necessarily related to the gastrointestinal system. This has adverse effects on the commensal gut microbial community, as it disrupts the intricate balance between specific bacterial groups within this ecosystem, potentially leading to dysbiosis. We hypothesized that modulation of community composition and function induced by antibiotics affects intestinal integrity depending on the antibiotic administered. To address this a total of 60 Wistar rats (housed in pairs with 6 cages per group) were dosed by oral gavage with either amoxicillin (AMX), cefotaxime (CTX), vancomycin (VAN), metronidazole (MTZ), or water (CON) daily for 10–11 days. Bacterial composition, alpha diversity and caecum short chain fatty acid levels were significantly affected by AMX, CTX and VAN, and varied among antibiotic treatments. A general decrease in diversity and an increase in the relative abundance of Proteobacteria was observed for all three antibiotics. Additionally, the relative abundance of Bifidobacteriaceae was increased in the CTX group and both Lactobacillaceae and Verrucomicrobiaceae were increased in the VAN group compared to the CON group. No changes in microbiota composition or function were observed following MTZ treatment. Intestinal permeability to 4 kDa FITC-dextran decreased after CTX and VAN treatment and increased following MTZ treatment. Plasma haptoglobin levels were increased by both AMX and CTX but no changes in expression of host tight junction genes were found in any treatment group. A strong correlation between the level of caecal succinate, the relative abundance of Clostridiaceae 1 family in the caecum, and the level of acute phase protein haptoglobin in blood plasma was observed. In conclusion, antibiotic-induced changes in microbiota may be linked to alterations in intestinal permeability, although the specific interactions remain to be elucidated as changes in permeability did not always result from major changes in microbiota and vice versa. PMID:26691591

Antibiotic Treatment Affects Intestinal Permeability and Gut Microbial Composition in Wistar Rats Dependent on Antibiotic Class.

PubMed

Tulstrup, Monica Vera-Lise; Christensen, Ellen Gerd; Carvalho, Vera; Linninge, Caroline; Ahrné, Siv; Højberg, Ole; Licht, Tine Rask; Bahl, Martin Iain

2015-01-01

Antibiotics are frequently administered orally to treat bacterial infections not necessarily related to the gastrointestinal system. This has adverse effects on the commensal gut microbial community, as it disrupts the intricate balance between specific bacterial groups within this ecosystem, potentially leading to dysbiosis. We hypothesized that modulation of community composition and function induced by antibiotics affects intestinal integrity depending on the antibiotic administered. To address this a total of 60 Wistar rats (housed in pairs with 6 cages per group) were dosed by oral gavage with either amoxicillin (AMX), cefotaxime (CTX), vancomycin (VAN), metronidazole (MTZ), or water (CON) daily for 10-11 days. Bacterial composition, alpha diversity and caecum short chain fatty acid levels were significantly affected by AMX, CTX and VAN, and varied among antibiotic treatments. A general decrease in diversity and an increase in the relative abundance of Proteobacteria was observed for all three antibiotics. Additionally, the relative abundance of Bifidobacteriaceae was increased in the CTX group and both Lactobacillaceae and Verrucomicrobiaceae were increased in the VAN group compared to the CON group. No changes in microbiota composition or function were observed following MTZ treatment. Intestinal permeability to 4 kDa FITC-dextran decreased after CTX and VAN treatment and increased following MTZ treatment. Plasma haptoglobin levels were increased by both AMX and CTX but no changes in expression of host tight junction genes were found in any treatment group. A strong correlation between the level of caecal succinate, the relative abundance of Clostridiaceae 1 family in the caecum, and the level of acute phase protein haptoglobin in blood plasma was observed. In conclusion, antibiotic-induced changes in microbiota may be linked to alterations in intestinal permeability, although the specific interactions remain to be elucidated as changes in permeability did not always result from major changes in microbiota and vice versa.

Chlorhexidine Induces VanA-Type Vancomycin Resistance Genes in Enterococci

PubMed Central

Bhardwaj, Pooja; Ziegler, Elizabeth

2016-01-01

Chlorhexidine is a bisbiguanide antiseptic used for infection control. Vancomycin-resistant E. faecium (VREfm) is among the leading causes of hospital-acquired infections. VREfm may be exposed to chlorhexidine at supra- and subinhibitory concentrations as a result of chlorhexidine bathing and chlorhexidine-impregnated central venous catheter use. We used RNA sequencing to investigate how VREfm responds to chlorhexidine gluconate exposure. Among the 35 genes upregulated ≥10-fold after 15 min of exposure to the MIC of chlorhexidine gluconate were those encoding VanA-type vancomycin resistance (vanHAX) and those associated with reduced daptomycin susceptibility (liaXYZ). We confirmed that vanA upregulation was not strain or species specific by querying other VanA-type VRE. VanB-type genes were not induced. The vanH promoter was found to be responsive to subinhibitory chlorhexidine gluconate in VREfm, as was production of the VanX protein. Using vanH reporter experiments with Bacillus subtilis and deletion analysis in VREfm, we found that this phenomenon is VanR dependent. Deletion of vanR did not result in increased chlorhexidine susceptibility, demonstrating that vanHAX induction is not protective against chlorhexidine. As expected, VanA-type VRE is more susceptible to ceftriaxone in the presence of sub-MIC chlorhexidine. Unexpectedly, VREfm is also more susceptible to vancomycin in the presence of subinhibitory chlorhexidine, suggesting that chlorhexidine-induced gene expression changes lead to additional alterations in cell wall synthesis. We conclude that chlorhexidine induces expression of VanA-type vancomycin resistance genes and genes associated with daptomycin nonsusceptibility. Overall, our results indicate that the impacts of subinhibitory chlorhexidine exposure on hospital-associated pathogens should be further investigated in laboratory studies. PMID:26810654

Tussenrapportage Validatie Onderwijsvernieuwingen (Validation Assistant in Instructional Design)

DTIC Science & Technology

2007-05-01

validatie onderwij svemieuwingen D)atum mei 2007 Auteur (s) drs. J.P. van Meer drs. G,J. Veldhuis dr. M.L. van Ernmerik M.G. van Schaik Rubricering...als doel om nog beter is het van belang dat het maken van keuzes Auteur (s) passende adviezen te kunnen genereren. binnen een moeilijk grijpbaar...benaderd door de theorie achter de onderwijsconcepten te toetsen aan het oordeel van de expert. Er zijn echter beperkingen in deze opzet denkbaar die

Imaginary-frequency polarizability and van der Waals force constants of two-electron atoms, with rigorous bounds

NASA Technical Reports Server (NTRS)

Glover, R. M.; Weinhold, F.

1977-01-01

Variational functionals of Braunn and Rebane (1972) for the imagery-frequency polarizability (IFP) have been generalized by the method of Gramian inequalities to give rigorous upper and lower bounds, valid even when the true (but unknown) unperturbed wavefunction must be represented by a variational approximation. Using these formulas in conjunction with flexible variational trial functions, tight error bounds are computed for the IFP and the associated two- and three-body van der Waals interaction constants of the ground 1(1S) and metastable 2(1,3S) states of He and Li(+). These bounds generally establish the ground-state properties to within a fraction of a per cent and metastable properties to within a few per cent, permitting a comparative assessment of competing theoretical methods at this level of accuracy. Unlike previous 'error bounds' for these properties, the present results have a completely a priori theoretical character, with no empirical input data.

White matter integrity in brain networks relevant to anxiety and depression: evidence from the human connectome project dataset.

PubMed

De Witte, Nele A J; Mueller, Sven C

2017-12-01

Anxiety and depression are associated with altered communication within global brain networks and between these networks and the amygdala. Functional connectivity studies demonstrate an effect of anxiety and depression on four critical brain networks involved in top-down attentional control (fronto-parietal network; FPN), salience detection and error monitoring (cingulo-opercular network; CON), bottom-up stimulus-driven attention (ventral attention network; VAN), and default mode (default mode network; DMN). However, structural evidence on the white matter (WM) connections within these networks and between these networks and the amygdala is lacking. The current study in a large healthy sample (n = 483) observed that higher trait anxiety-depression predicted lower WM integrity in the connections between amygdala and specific regions of the FPN, CON, VAN, and DMN. We discuss the possible consequences of these anatomical alterations for cognitive-affective functioning and underscore the need for further theory-driven research on individual differences in anxiety and depression on brain structure.

Emergence of vanA Enterococcus faecium in Denmark, 2005-15.

PubMed

Hammerum, Anette M; Baig, Sharmin; Kamel, Yasmin; Roer, Louise; Pinholt, Mette; Gumpert, Heidi; Holzknecht, Barbara; Røder, Bent; Justesen, Ulrik S; Samulioniené, Jurgita; Kjærsgaard, Mona; Østergaard, Claus; Holm, Anette; Dzajic, Esad; Søndergaard, Turid Snekloth; Gaini, Shahin; Edquist, Petra; Alm, Erik; Lilje, Berit; Westh, Henrik; Stegger, Marc; Hasman, Henrik

2017-08-01

To describe the changing epidemiology of vancomycin-resistant Enterococcus faecium and Enterococcus faecalis in clinical samples in Denmark 2005-15 according to species and van type, and, furthermore, to investigate the genetic relatedness of the clinical E. faecium isolates from 2015. During 2005-14, all clinical VRE isolates were tested for the presence of vanA/B/C genes by PCR. In 2015, all clinical VRE isolates were whole-genome sequenced. From the WGS data, the presence of van genes and MLST STs were extracted in silico . Core-genome MLST (cgMLST) analysis was performed for the vancomycin-resistant E. faecium isolates. During 2005-15, 1043 vanA E. faecium , 25 vanB E. faecium , 4 vanA E. faecalis and 28 vanB E. faecalis were detected. The number of VRE was <50 isolates/year until 2012 to > 200 isolates/year in 2013-15. In 2015, 368 vanA E. faecium and 1 vanB E. faecium were detected along with 1 vanA E. faecalis and 1 vanB E. faecalis . cgMLST subdivided the 368 vanA E. faecium isolates into 33 cluster types (CTs), whereas the vanB E. faecium isolate belonged to a different CT. ST203-CT859 was most prevalent (51%), followed by ST80-CT14 (22%), ST117-CT24 (6%), ST80-CT866 (4%) and ST80-CT860 (2%). Comparison with the cgMLST.org database, previous studies and personal communications with neighbouring countries revealed that the novel cluster ST203-CT859 emerged in December 2014 and spread to the south of Sweden and the Faroe Islands during 2015. VRE increased in Denmark during 2005-15 due to the emergence of several vanA E. faecium clones. © The Author 2017. Published by Oxford University Press on behalf of the British Society for Antimicrobial Chemotherapy. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

Vancomycin-resistance phenotypes, vancomycin-resistance genes, and resistance to antibiotics of enterococci isolated from food of animal origin.

PubMed

Gousia, Panagiota; Economou, Vangelis; Bozidis, Petros; Papadopoulou, Chrissanthy

2015-03-01

In the present study, 500 raw beef, pork, and chicken meat samples and 100 pooled egg samples were analyzed for the presence of vancomycin-resistant enterococci, vancomycin-resistance phenotypes, and resistance genes. Of 141 isolates of enterococci, 88 strains of Enterococcus faecium and 53 strains of E. faecalis were identified. The most prevalent species was E. faecium. Resistance to ampicillin (n = 93, 66%), ciprofloxacin (n = 74, 52.5%), erythromycin (n = 73, 51.8%), penicillin (n = 59, 41.8%) and tetracycline (n = 52, 36.9%) was observed, while 53.2% (n = 75) of the isolates were multiresistant and 15.6% (n = 22) were susceptible to all antibiotics. Resistance to vancomycin was exhibited in 34.1% (n = 30) of the E. faecium isolates (n = 88) and 1.9% (n = 1) of the E. faecalis isolates (n = 53) using the disc-diffusion test and the E-test. All isolates were tested for vanA and vanB using real-time polymerase chain reaction (PCR) and multiplex PCR, and for vanC, vanD, vanE, vanG genes using multiplex PCR only. Among E. faecalis isolates, no resistance genes were identified. Among the E. faecium isolates, 28 carried the vanA gene when tested by multiplex PCR and 29 when tested with real-time PCR. No isolate carrying the vanC, vanD, vanE, or vanG genes was identified. Melting-curve analysis of the positive real-time PCR E. faecium isolates showed that 22 isolates carried the vanA gene only, 2 isolates the vanB2,3 genes only, and seven isolates carried both the vanA and vanB2,3 genes. Enterococci should be considered a significant zoonotic pathogen and a possible reservoir of genes encoding resistance potentially transferred to other bacterial species.

DFT-based method for more accurate adsorption energies: An adaptive sum of energies from RPBE and vdW density functionals

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

Hensley, Alyssa J. R.; Ghale, Kushal; Rieg, Carolin

In recent years, the popularity of density functional theory with periodic boundary conditions (DFT) has surged for the design and optimization of functional materials. However, no single DFT exchange–correlation functional currently available gives accurate adsorption energies on transition metals both when bonding to the surface is dominated by strong covalent or ionic bonding and when it has strong contributions from van der Waals interactions (i.e., dispersion forces). Here we present a new, simple method for accurately predicting adsorption energies on transition-metal surfaces based on DFT calculations, using an adaptively weighted sum of energies from RPBE and optB86b-vdW (or optB88-vdW) densitymore » functionals. This method has been benchmarked against a set of 39 reliable experimental energies for adsorption reactions. Our results show that this method has a mean absolute error and root mean squared error relative to experiments of 13.4 and 19.3 kJ/mol, respectively, compared to 20.4 and 26.4 kJ/mol for the BEEF-vdW functional. For systems with large van der Waals contributions, this method decreases these errors to 11.6 and 17.5 kJ/mol. Furthermore, this method provides predictions of adsorption energies both for processes dominated by strong covalent or ionic bonding and for those dominated by dispersion forces that are more accurate than those of any current standard DFT functional alone.« less

DFT-based method for more accurate adsorption energies: An adaptive sum of energies from RPBE and vdW density functionals

DOE PAGES

Hensley, Alyssa J. R.; Ghale, Kushal; Rieg, Carolin; ...

2017-01-26

In recent years, the popularity of density functional theory with periodic boundary conditions (DFT) has surged for the design and optimization of functional materials. However, no single DFT exchange–correlation functional currently available gives accurate adsorption energies on transition metals both when bonding to the surface is dominated by strong covalent or ionic bonding and when it has strong contributions from van der Waals interactions (i.e., dispersion forces). Here we present a new, simple method for accurately predicting adsorption energies on transition-metal surfaces based on DFT calculations, using an adaptively weighted sum of energies from RPBE and optB86b-vdW (or optB88-vdW) densitymore » functionals. This method has been benchmarked against a set of 39 reliable experimental energies for adsorption reactions. Our results show that this method has a mean absolute error and root mean squared error relative to experiments of 13.4 and 19.3 kJ/mol, respectively, compared to 20.4 and 26.4 kJ/mol for the BEEF-vdW functional. For systems with large van der Waals contributions, this method decreases these errors to 11.6 and 17.5 kJ/mol. Furthermore, this method provides predictions of adsorption energies both for processes dominated by strong covalent or ionic bonding and for those dominated by dispersion forces that are more accurate than those of any current standard DFT functional alone.« less

Wind and Current Forces Acting on Canadian Forces Ships During Tug Operations

DTIC Science & Technology

2002-11-01

McTaggart and Sav- age [1] describe model tests conducted on a generic frigate model to determine wind forces influencing ship capsize. Van Manen and van ...Fn will be 0.06. Based on data presented by van Manen and van Oossanen [2], the fric- tional resistance coefficient will be approximately 0.002 and...Conference on Stability of Ships and Ocean Vehicles (Melbourne, Florida, 1994). 2. J.D. van Manen and P. van Oossanen, Principles of Naval Architecture, Volume

Softwaremodule voor het Simuleren van de Gevolgen van Raketonderschepping (The Dutch Program for the Simulation of Missile Intercept Effects)

DTIC Science & Technology

2007-07-01

effects (Softwaremodule voor het simuleren van de gevolgen van raketonderschepping) 11 . AUTHOR(S) Dr E. Abadjieva, MSc R.P. Sterkenburg, MSc F. Bouquet...Softwaremnodule voor het simuleren van de gevolgen van raketonderschepping D)attini Juli 2007 Auteur(s) dr. F. Abadjicva ir. R.P Sterkenburg ir. F. Bouquet ir...P.W. D)ouip Rubricering rapport O)ngerubri ceerd Vastgesteld door Maj R. 11 . Jongkinid Vastgesteld d.d. 12 juni 2007 (Deze nitining mizil-4 sict

Optimizing energy functions for protein-protein interface design.

PubMed

Sharabi, Oz; Yanover, Chen; Dekel, Ayelet; Shifman, Julia M

2011-01-15

Protein design methods have been originally developed for the design of monomeric proteins. When applied to the more challenging task of protein–protein complex design, these methods yield suboptimal results. In particular, they often fail to recapitulate favorable hydrogen bonds and electrostatic interactions across the interface. In this work, we aim to improve the energy function of the protein design program ORBIT to better account for binding interactions between proteins. By using the advanced machine learning framework of conditional random fields, we optimize the relative importance of all the terms in the energy function, attempting to reproduce the native side-chain conformations in protein–protein interfaces. We evaluate the performance of several optimized energy functions, each describes the van der Waals interactions using a different potential. In comparison with the original energy function, our best energy function (a) incorporates a much “softer” repulsive van der Waals potential, suitable for the discrete rotameric representation of amino acid side chains; (b) does not penalize burial of polar atoms, reflecting the frequent occurrence of polar buried residues in protein–protein interfaces; and (c) significantly up-weights the electrostatic term, attesting to the high importance of these interactions for protein–protein complex formation. Using this energy function considerably improves side chain placement accuracy for interface residues in a large test set of protein–protein complexes. Moreover, the optimized energy function recovers the native sequences of protein–protein interface at a higher rate than the default function and performs substantially better in predicting changes in free energy of binding due to mutations.

Direction-specific van der Waals attraction between rutile TiO2 nanocrystals

NASA Astrophysics Data System (ADS)

Zhang, Xin; He, Yang; Sushko, Maria L.; Liu, Jia; Luo, Langli; De Yoreo, James J.; Mao, Scott X.; Wang, Chongmin; Rosso, Kevin M.

2017-04-01

Mutual lattice orientations dictate the types and magnitudes of forces between crystalline particles. When lattice polarizability is anisotropic, the van der Waals dispersion attraction can, in principle, contribute to this direction dependence. We report measurement of this attraction between rutile nanocrystals, as a function of their mutual orientation and surface hydration extent. At tens of nanometers of separation, the attraction is weak and shows no dependence on azimuthal alignment or surface hydration. At separations of approximately one hydration layer, the attraction is strongly dependent on azimuthal alignment and systematically decreases as intervening water density increases. Measured forces closely agree with predictions from Lifshitz theory and show that dispersion forces can generate a torque between particles interacting in solution and between grains in materials.

Effective elastic properties of a van der Waals molecular monolayer at a metal surface

NASA Astrophysics Data System (ADS)

Sun, Dezheng; Kim, Dae-Ho; Le, Duy; Borck, Øyvind; Berland, Kristian; Kim, Kwangmoo; Lu, Wenhao; Zhu, Yeming; Luo, Miaomiao; Wyrick, Jonathan; Cheng, Zhihai; Einstein, T. L.; Rahman, Talat S.; Hyldgaard, Per; Bartels, Ludwig

2010-11-01

Adsorbing anthracene on a Cu(111) surface results in a wide range of complex and intriguing superstructures spanning a coverage range from 1 per 17 to 1 per 15 substrate atoms. In accompanying first-principles density-functional theory calculations we show the essential role of van der Waals interactions in estimating the variation in anthracene adsorption energy and height across the sample. We can thereby evaluate the compression of the anthracene film in terms of continuum elastic properties, which results in an effective Young’s modulus of 1.5 GPa and a Poisson ratio ≈0.1 . These values suggest interpretation of the molecular monolayer as a porous material—in marked congruence with our microscopic observations.

De Haas-van Alphen effect of a two-dimensional ultracold atomic gas

NASA Astrophysics Data System (ADS)

Farias, B.; Furtado, C.

2016-01-01

In this paper, we show how the ultracold atom analogue of the two-dimensional de Haas-van Alphen effect in electronic condensed matter systems can be induced by optical fields in a neutral atomic system. The interaction between the suitable spatially varying laser fields and tripod-type trapped atoms generates a synthetic magnetic field which leads the particles to organize themselves in Landau levels. Initially, with the atomic gas in a regime of lowest Landau level, we display the oscillatory behaviour of the atomic energy and its derivative with respect to the effective magnetic field (B) as a function of 1/B. Furthermore, we estimate the area of the Fermi circle of the two-dimensional atomic gas.

Adaptation of the Carter-Tracy water influx calculation to groundwater flow simulation

USGS Publications Warehouse

Kipp, Kenneth L.

1986-01-01

The Carter-Tracy calculation for water influx is adapted to groundwater flow simulation with additional clarifying explanation not present in the original papers. The Van Everdingen and Hurst aquifer-influence functions for radial flow from an outer aquifer region are employed. This technique, based on convolution of unit-step response functions, offers a simple but approximate method for embedding an inner region of groundwater flow simulation within a much larger aquifer region where flow can be treated in an approximate fashion. The use of aquifer-influence functions in groundwater flow modeling reduces the size of the computational grid with a corresponding reduction in computer storage and execution time. The Carter-Tracy approximation to the convolution integral enables the aquifer influence function calculation to be made with an additional storage requirement of only two times the number of boundary nodes more than that required for the inner region simulation. It is a good approximation for constant flow rates but is poor for time-varying flow rates where the variation is large relative to the mean. A variety of outer aquifer region geometries, exterior boundary conditions, and flow rate versus potentiometric head relations can be used. The radial, transient-flow case presented is representative. An analytical approximation to the functions of Van Everdingen and Hurst for the dimensionless potentiometric head versus dimensionless time is given.

Glucagon-like peptide-1 regulates brown adipose tissue thermogenesis via the gut-brain axis in rats.

PubMed

Krieger, Jean-Philippe; Santos da Conceição, Ellen Paula; Sanchez-Watts, Graciela; Arnold, Myrtha; Pettersen, Klaus G; Mohammed, Mazher; Modica, Salvatore; Lossel, Pius; Morrison, Shaun F; Madden, Christopher J; Watts, Alan G; Langhans, Wolfgang; Lee, Shin J

2018-05-30

Endogenous intestinal glucagon-like peptide-1 (GLP-1) controls satiation and glucose metabolism via vagal afferent neurons (VAN). Recently, VAN have received increasing attention for their role in brown adipose tissue (BAT) thermogenesis. It is however unclear whether VAN GLP-1 receptor (GLP-1R) signaling affects BAT thermogenesis and energy expenditure (EE), and whether this VAN mechanism contributes to energy balance. First, we tested the effect of the GLP-1R agonist Exendin-4 (Ex4, 0.3 μg/kg IP) on EE and BAT thermogenesis, and whether these effects require VAN GLP-1R signaling, using a rat model with a selective Glp1r knockdown (kd) in VAN. Second, we examined the role of VAN GLP-1R in energy balance during chronic high-fat diet (HFD) feeding in VAN Glp1r kd rats. Lastly, we used viral transsynaptic tracers to identify the possible neuronal substrates of such a gut-BAT interaction. VAN Glp1r kd attenuated the acute suppressive effects of Ex4 on EE and BAT thermogenesis. Consistent with this finding, the VAN Glp1r kd increased EE and BAT activity, diminished body weight gain, and improved insulin sensitivity compared to HFD-fed controls. Anterograde transsynaptic viral tracing of VAN infected major hypothalamic and hindbrain areas involved in BAT sympathetic regulation. Moreover, retrograde tracing from BAT combined with laser capture microdissection revealed that a population of VAN expressing Glp1r is synaptically connected to the BAT. Our findings reveal a novel role of VAN GLP-1R signaling in the regulation of EE and BAT thermogenesis, and imply that through this gut-brain-BAT connection intestinal GLP-1 plays a role in HFD-induced metabolic syndrome.

Evaluatie Kennistechnologische Ondersteuning bij Diagnose van SEWACO systemen (Projectmanagementplan) (Evaluation of Knowledge Technological Support for Diagnosis of SEWACO Systems (Project Management Plan)

DTIC Science & Technology

1991-08-01

diagnos van SE WACO systmnen/ AD-A245 424111 1fl1,l Niets uit deze uitgave mag warden vermenigvuldligd en/of oPenbaar gemaakt door middel van druk...fotakopie. microfilm of op welks andere whlze dan ook, zonder voorafgaande toeslemming van TNO. Hot ter inzage geven van het TNO-rapport aan direct...belanghebbenden is tegestaan. HYP. vanl OC dt Indian dit rapport in opdracht ward uitgebracht, wordt voor de, rechten en verpiichtingen van opdrachtgever en

Gas Adsorption and Selectivity in Zeolitic Imidazolate Frameworks from First Principles Calculations

NASA Astrophysics Data System (ADS)

Ray, Keith; Olmsted, David; He, Ning; Houndonougbo, Yao; Laird, Brian; Asta, Mark

2012-02-01

Zeolitic Imidazolate Framework (ZIFs) are excellent candidate materials for carbon capture and gas separation. Here we employ the van der Waals density functional (vdW-DF) [1] in an analysis of the binding energetics for CO2, CH4 and N2 molecules in a set of ZIFs featuring different chemical functionalizations. We investigate multiple low-energy binding sites, which differ in their positions relative to functional groups on the imidazole linkers. In all cases an accurate treatment of van der Waals forces appears essential to provide reasonable binding energy magnitudes. We report results obtained from different parameterizations of the vdW-DF, providing comparisons between calculations and experimental values of the heat of adsorption [2]. This research is supported by the Energy Frontier Research Center ``Molecularly Engineered Energy Materials,'' funded by the US Department of Energy, Office of Science, Office of Basic Energy Sciences under Award Number DE-SC0001342. [1] M. Dion, H. Rydberg, E. Schroder, D. C. Langreth, B. I. Lundqvist, Phys. Rev. Let. 92, 246401 (2004) [2] W. Morris, B. Leung, H. Furukawa, O. K. Yaghi, N. He, H. Hayashi, Y. Houndonougbo, M. Asta, B. B. Laird, O. M. Yaghi, J. AM. CHEM. SOC. 2010, 132, 11006-11008

Combinations of coupled cluster, density functionals, and the random phase approximation for describing static and dynamic correlation, and van der Waals interactions

NASA Astrophysics Data System (ADS)

Garza, Alejandro J.; Bulik, Ireneusz W.; Alencar, Ana G. Sousa; Sun, Jianwei; Perdew, John P.; Scuseria, Gustavo E.

2016-04-01

Contrary to standard coupled cluster doubles (CCD) and Brueckner doubles (BD), singlet-paired analogues of CCD and BD (denoted here as CCD0 and BD0) do not break down when static correlation is present, but neglect substantial amounts of dynamic correlation. In fact, CCD0 and BD0 do not account for any contributions from multielectron excitations involving only same-spin electrons at all. We exploit this feature to add - without introducing double counting, self-interaction, or increase in cost - the missing correlation to these methods via meta-GGA (generalised gradient approximation) density functionals (Tao-Perdew-Staroverov-Scuseria and strongly constrained and appropriately normed). Furthermore, we improve upon these CCD0+DFT blends by invoking range separation: the short- and long-range correlations absent in CCD0/BD0 are evaluated with density functional theory and the direct random phase approximation, respectively. This corrects the description of long-range van der Waals forces. Comprehensive benchmarking shows that the combinations presented here are very accurate for weakly correlated systems, while also providing a reasonable description of strongly correlated problems without resorting to symmetry breaking.

Structure and properties of fullerene molecular crystals with linear-scaling van der Waals density functional theory

NASA Astrophysics Data System (ADS)

Mostofi, Arash; Andrinopoulos, Lampros; Hine, Nicholas

2014-03-01

Fullerene molecular crystals are of technological promise for their use in heterojunction photovoltaic cells. An improved theoretical understanding of their structure and properties would be a step towards the rational design of new devices. Simulations based on density-functional theory (DFT) are invaluable for developing such insight, but standard semi-local functionals do not capture the important inter-molecular van der Waals (vdW) interactions in fullerene crystals. Furthermore the computational cost associated with the large unit cells needed are at the limit or beyond the capabilities of traditional DFT methods. In this work we overcome these limitations by using our implementation of a number of vdW-DFs in the ONETEP linear-scaling DFT code to study the structural properties of C60 molecular crystals. Powder neutron diffraction shows that the low-temperature Pa-3 phase is orientationally ordered with individual C60 units rotated around the [111] direction. We fully explore the energy landscape associated with the rotation angle and find two stable structures that are energetically very close, one of which corresponds to the experimentally observed structure. We further consider the effect of orientational disorder in very large supercells of thousands of atoms.

The phosphotransferase VanU represses expression of four qrr genes antagonizing VanO-mediated quorum-sensing regulation in Vibrio anguillarum

PubMed Central

Weber, Barbara; Lindell, Kristoffer; El Qaidi, Samir; Hjerde, Erik; Willassen, Nils-Peder

2011-01-01

Vibrio anguillarum utilizes quorum sensing to regulate stress responses required for survival in the aquatic environment. Like other Vibrio species, V. anguillarum contains the gene qrr1, which encodes the ancestral quorum regulatory RNA Qrr1, and phosphorelay quorum-sensing systems that modulate the expression of small regulatory RNAs (sRNAs) that destabilize mRNA encoding the transcriptional regulator VanT. In this study, three additional Qrr sRNAs were identified. All four sRNAs were positively regulated by σ54 and the σ54-dependent response regulator VanO, and showed a redundant activity. The Qrr sRNAs, together with the RNA chaperone Hfq, destabilized vanT mRNA and modulated expression of VanT-regulated genes. Unexpectedly, expression of all four qrr genes peaked at high cell density, and exogenously added N-acylhomoserine lactone molecules induced expression of the qrr genes at low cell density. The phosphotransferase VanU, which phosphorylates and activates VanO, repressed expression of the Qrr sRNAs and stabilized vanT mRNA. A model is presented proposing that VanU acts as a branch point, aiding cross-regulation between two independent phosphorelay systems that activate or repress expression of the Qrr sRNAs, giving flexibility and precision in modulating VanT expression and inducing a quorum-sensing response to stresses found in a constantly changing aquatic environment. PMID:21948044

The phosphotransferase VanU represses expression of four qrr genes antagonizing VanO-mediated quorum-sensing regulation in Vibrio anguillarum.

PubMed

Weber, Barbara; Lindell, Kristoffer; El Qaidi, Samir; Hjerde, Erik; Willassen, Nils-Peder; Milton, Debra L

2011-12-01

Vibrio anguillarum utilizes quorum sensing to regulate stress responses required for survival in the aquatic environment. Like other Vibrio species, V. anguillarum contains the gene qrr1, which encodes the ancestral quorum regulatory RNA Qrr1, and phosphorelay quorum-sensing systems that modulate the expression of small regulatory RNAs (sRNAs) that destabilize mRNA encoding the transcriptional regulator VanT. In this study, three additional Qrr sRNAs were identified. All four sRNAs were positively regulated by σ(54) and the σ(54)-dependent response regulator VanO, and showed a redundant activity. The Qrr sRNAs, together with the RNA chaperone Hfq, destabilized vanT mRNA and modulated expression of VanT-regulated genes. Unexpectedly, expression of all four qrr genes peaked at high cell density, and exogenously added N-acylhomoserine lactone molecules induced expression of the qrr genes at low cell density. The phosphotransferase VanU, which phosphorylates and activates VanO, repressed expression of the Qrr sRNAs and stabilized vanT mRNA. A model is presented proposing that VanU acts as a branch point, aiding cross-regulation between two independent phosphorelay systems that activate or repress expression of the Qrr sRNAs, giving flexibility and precision in modulating VanT expression and inducing a quorum-sensing response to stresses found in a constantly changing aquatic environment.

Review of Stantonia Ashmead (Hymenoptera, Braconidae, Orgilinae) from Vietnam, China, Japan, and Russia, with descriptions of six new species

PubMed Central

van Achterberg, Cornelis; Long, Khuat Dang; Chen, Xue-xin

2017-01-01

Abstract The genus Stantonia Ashmead, 1904 (Hymenoptera, Braconidae, Orgilinae) is reviewed for Vietnam, China, Japan, and Russia. Six new species of the genus Stantonia are described and illustrated: Stantonia brevicaudata van Achterberg, sp. n., S. dickyyui van Achterberg & Long, sp. n., S. granulata Long & van Achterberg, sp. n., S. robustifemur van Achterberg & Long, sp. n., S. stilpnosoma Long & van Achterberg, sp. n., and S. vietnamica van Achterberg, sp. n. A new subgenus (Planitonia subg. n.: type species Stantonia robustifemur van Achterberg & Long, sp. n.) is proposed for the species with a flat clypeus and face, and reduced vein r-m of the fore wing. Three species are newly recorded from Vietnam: Stantonia gracilis van Achterberg, 1987, S. sumatrana Enderlein, 1908, and S. tianmushana Chen, He & Ma, 2004. A key to species of Stantonia from Vietnam, China, Russia, and Japan is provided. PMID:29362527

Quantitative Characterization of Molecular Similarity Spaces: Tools for Computational Toxicology

DTIC Science & Technology

2000-01-20

numbers for hydrogen-filled molecular structure, hydrogen-suppressed molecular structure, and van der Waals volume. Van der Waals...relative covalent radii Geometrical Vw van der Waals volume 3DW 3-D Wiener number for the hydrogen-suppressed geometric distance matrix...molecular structure, and van der Waals volume. Van der Waals volume, Vw (Bondi 1964). was calculated using Sybyl 6.1 from Tripos As- sociates. Inc

Physical Protection: the State of the Art

DTIC Science & Technology

2005-02-01

fundamentele mechanisme van adsorptie van water beschrijft; dit is ingewikkeld en kost veel tijd ; een tweede benadering is het opstellen van een eenvoudig...gasscheidingsmethoden, bij voorkeur regeneratief, zijn zeer wenselijk vanwege de logistieke voordelen en de gegarandeerde langere operatie tijd . P(T)SA is meer...in de loop van de tijd ) met vrij simpele middelen en technieken sterk worden verbeterd. Deze technieken, zoals micro-encapsulatie en toevoeging van

Thickened boundary layer theory for air film drag reduction on a van body surface

NASA Astrophysics Data System (ADS)

Xie, Xiaopeng; Cao, Lifeng; Huang, Heng

2018-05-01

To elucidate drag reduction mechanism on a van body surface under air film condition, a thickened boundary layer theory was proposed and a frictional resistance calculation model of the van body surface was established. The frictional resistance on the van body surface was calculated with different parameters of air film thickness. In addition, the frictional resistance of the van body surface under the air film condition was analyzed by computational fluid dynamics (CFD) simulation and different air film states that influenced the friction resistance on the van body surface were discussed. As supported by the CFD simulation results, the thickened boundary layer theory may provide reference for practical application of air film drag reduction on a van body surface.

AUC/MIC Pharmacodynamic Target Is Not a Good Predictor of Vancomycin Efficacy in Methicillin-Resistant Staphylococcus aureus Experimental Endocarditis

PubMed Central

Castañeda, Ximena; García-de-la-Mària, Cristina; Gasch, Oriol; Pericas, Juan M.; Armero, Yolanda; Soy, Dolors; García-González, Javier; Falces, Carlos; Ninot, Salvador; Almela, Manel; Ambrosioni, Juan; Quintana, Eduardo; Vidal, Barbara; Fuster, David; Llopis, Jaume; Soto, Sara; Moreno, Asuncion; Marco, Francesc

2017-01-01

ABSTRACT The aim of this in vivo study was to compare the efficacy of vancomycin at standard doses (VAN-SD) to that of VAN at adjusted doses (VAN-AD) in achieving a VAN area under the curve/MIC ratio (AUC/MIC) of ≥400 against three methicillin-resistant Staphylococcus aureus (MRSA) strains with different microdilution VAN MICs in an experimental endocarditis model. The valve vegetation bacterial counts after 48 h of VAN therapy were compared, and no differences were observed between the two treatment groups for any of the three strains tested. Overall, for VAN-SD and VAN-AD, the rates of sterile vegetations were 15/45 (33.3%) and 21/49 (42.8%) (P = 0.343), while the medians (interquartile ranges [IQRs]) for log10 CFU/g of vegetation were 2 (0 to 6.9) and 2 (0 to 4.5) (P = 0.384), respectively. In conclusion, this VAN AUC/MIC pharmacodynamic target was not a good predictor of vancomycin efficacy in MRSA experimental endocarditis. PMID:28373187

AUC/MIC Pharmacodynamic Target Is Not a Good Predictor of Vancomycin Efficacy in Methicillin-Resistant Staphylococcus aureus Experimental Endocarditis.

PubMed

Castañeda, Ximena; García-de-la-Mària, Cristina; Gasch, Oriol; Pericas, Juan M; Armero, Yolanda; Soy, Dolors; García-González, Javier; Falces, Carlos; Ninot, Salvador; Almela, Manel; Ambrosioni, Juan; Quintana, Eduardo; Vidal, Barbara; Fuster, David; Llopis, Jaume; Soto, Sara; Moreno, Asuncion; Marco, Francesc; Miró, Jose M

2017-06-01

The aim of this in vivo study was to compare the efficacy of vancomycin at standard doses (VAN-SD) to that of VAN at adjusted doses (VAN-AD) in achieving a VAN area under the curve/MIC ratio (AUC/MIC) of ≥400 against three methicillin-resistant Staphylococcus aureus (MRSA) strains with different microdilution VAN MICs in an experimental endocarditis model. The valve vegetation bacterial counts after 48 h of VAN therapy were compared, and no differences were observed between the two treatment groups for any of the three strains tested. Overall, for VAN-SD and VAN-AD, the rates of sterile vegetations were 15/45 (33.3%) and 21/49 (42.8%) ( P = 0.343), while the medians (interquartile ranges [IQRs]) for log 10 CFU/g of vegetation were 2 (0 to 6.9) and 2 (0 to 4.5) ( P = 0.384), respectively. In conclusion, this VAN AUC/MIC pharmacodynamic target was not a good predictor of vancomycin efficacy in MRSA experimental endocarditis. Copyright © 2017 American Society for Microbiology.

Transient aerodynamic characteristics of vans during the accelerated overtaking process

NASA Astrophysics Data System (ADS)

Liu, Li-ning; Wang, Xing-shen; Du, Guang-sheng; Liu, Zheng-gang; Lei, Li

2018-04-01

This paper studies the influence of the accelerated overtaking process on the vehicles' transient aerodynamic characteristics, through 3-D numerical simulations with dynamic meshes and sliding interface technique. Numerical accuracy is verified by experimental results. The aerodynamic characteristics of vehicles in the uniform overtaking process and the accelerated overtaking process are compared. It is shown that the speed variation of the overtaking van would influence the aerodynamic characteristics of the two vans, with greater influence on the overtaken van than on the overtaking van. The simulations of three different accelerated overtaking processes show that the greater the acceleration of the overtaking van, the larger the aerodynamic coefficients of the overtaken van. When the acceleration of the overtaking van increases by 1 m/s2, the maximum drag force, side force and yawing moment coefficients of the overtaken van all increase by more than 6%, to seriously affect the power performance and the stability of the vehicles. The analysis of the pressure fields under different accelerated conditions reveals the cause of variations of the aerodynamic characteristics of vehicles.

What correlation effects are covered by density functional theory?

NASA Astrophysics Data System (ADS)

He, Yuan; Grafenstein, Jurgen; Kraka, Elfi; Cremer, Dieter

The electron density distribution rho(r) generated by a DFT calculation was systematically studied by comparison with a series of reference densities obtained by wavefunction theory (WFT) methods that cover typical electron correlation effects. As a sensitive indicator for correlation effects the dipole moment of the CO molecule was used. The analysis reveals that typical LDA and GGA exchange functionals already simulate effects that are actually reminiscent of pair and three-electron correlation effects covered by MP2, MP4, and CCSD(T) in WFT. Correlation functionals contract the density towards the bond and the valence region thus taking negative charge out of the van der Waals region. It is shown that these improvements are relevant for the description of van der Waals interactions. Similar to certain correlated single-determinant WFT methods, BLYP and other GGA functionals underestimate ionic terms needed for a correct description of polar bonds. This is compensated for in hybrid functionals by mixing in HF exchange. The balanced mixing of local and non-local exchange and correlation effects leads to the correct description of polar bonds as in the B3LYP description of the CO molecule. The density obtained with B3LYP is closer to CCSD and CCSD(T) than to MP2 or MP4, which indicates that the B3LYP hybrid functional mimics those pair and three-electron correlation effects, which in WFT are only covered by coupled cluster methods.

On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures.

PubMed

Santra, Biswajit; Klimes, Jirí; Tkatchenko, Alexandre; Alfè, Dario; Slater, Ben; Michaelides, Angelos; Car, Roberto; Scheffler, Matthias

2013-10-21

Density-functional theory (DFT) has been widely used to study water and ice for at least 20 years. However, the reliability of different DFT exchange-correlation (xc) functionals for water remains a matter of considerable debate. This is particularly true in light of the recent development of DFT based methods that account for van der Waals (vdW) dispersion forces. Here, we report a detailed study with several xc functionals (semi-local, hybrid, and vdW inclusive approaches) on ice Ih and six proton ordered phases of ice. Consistent with our previous study [B. Santra, J. Klimeš, D. Alfè, A. Tkatchenko, B. Slater, A. Michaelides, R. Car, and M. Scheffler, Phys. Rev. Lett. 107, 185701 (2011)] which showed that vdW forces become increasingly important at high pressures, we find here that all vdW inclusive methods considered improve the relative energies and transition pressures of the high-pressure ice phases compared to those obtained with semi-local or hybrid xc functionals. However, we also find that significant discrepancies between experiment and the vdW inclusive approaches remain in the cohesive properties of the various phases, causing certain phases to be absent from the phase diagram. Therefore, room for improvement in the description of water at ambient and high pressures remains and we suggest that because of the stern test the high pressure ice phases pose they should be used in future benchmark studies of simulation methods for water.

A Multimodal Discourse Analysis of Tmall's Double Eleven Advertisement

ERIC Educational Resources Information Center

Hu, Chunyu; Luo, Mengxi

2016-01-01

From the 1990s, the multimodal turn in discourse studies makes multimodal discourse analysis a popular topic in linguistics and communication studies. An important approach to applying Systemic Functional Linguistics to non-verbal modes is Visual Grammar initially proposed by Kress and van Leeuwen (1996). Considering that commercial advertisement…

The Function of Frame in the Comprehension of Scientific Text.

ERIC Educational Resources Information Center

Rossi, Jean Pierre

1990-01-01

One hundred French children in grade five participated in an experiment to determine how the problem frame facilitates comprehension of a problem solution text. Results demonstrate the positive role of frames in macrostructure construction and support the model of T. A. van Dijk and W. Kintsch (1983). (SLD)

Socialization Practices, Job Satisfaction and Commitment,

DTIC Science & Technology

1983-01-01

organizational entry practice? Neither researchers nor practitioners have directly addressed this issue. Van Manen ( Van Hasnen, 1978) identified seven dimensions...TR-2 John Van Maanen, "Some Thoughts (and Afterthoughts) on Context, Interpretation, and Organization Theory" February, 1982. TR1-3 John Van Maanen...Contradictions in Technical Careers" March, 1982; Working Paper 1281-82. TR-5 John Van Maanen & Deborah Kolb. "The Professional Apprentice: Observations on Fie1

Inventarisatie telematica-ontwikkelingen Natco (Inventory Telematics Developments Natco)

DTIC Science & Technology

1998-05-01

telefonie, die binnen afzienbare tijd een bereikbaarheid over nagenoeg de gehele wereldbol kan garanderen. Ook hier is de koppeling van netwerken van...PCS is ’de mogelijkheid voor een gebruiker te communiceren in elke gewenste vorm, op elke tijd , op elke plaats en in verschillende rollen...wat betreft plaats, tijd en tempo van het leren, kan worden gerealiseerd. De toepassing van teleleren kan leiden tot een verbetering van de interne

Evaporation from Sand

DTIC Science & Technology

1992-04-01

Instituuts Advies R2ad PML Prof. dr. U.A.Th. Brinkanl~ 36. Direactur van het Medisch Biologisch Laboratorium TNO Prof.Dr. W.R.F. Notten 37. Directeur...Grootsdialige Rampenbestrijdcing Ministerie van Binnenlandsc Zaken Drs. H. Evers 9. Adviseur van het Prins Maurits Laboratorium TWO Prot. Dr. J.M. van...Rossum, 10. Adyisew, van het Prins Maurits Laboratorium TWO Chernisdie Research Prof.Dr. G. Dijkstra 11. H~ur. NBC DMKIJOMAT/KIO Ir. AAM. Slagveer 12

Electron correlation and the self-interaction error of density functional theory

NASA Astrophysics Data System (ADS)

Polo, Victor; Kraka, Elfi; Cremer, Dieter

The self-interaction error (SIE) of commonly used DFT functionals has been systematically investigated by comparing the electron density distribution ρ( r ) generated by self-interaction corrected DFT (SIC-DFT) with a series of reference densities obtained by DFT or wavefunction theory (WFT) methods that cover typical electron correlation effects. Although the SIE of GGA functionals is considerably smaller than that of LDA functionals, it has significant consequences for the coverage of electron correlation effects at the DFT level of theory. The exchange SIE mimics long range (non-dynamic) pair correlation effects, and is responsible for the fact that the electron density of DFT exchange-only calculations resembles often that of MP4, MP2 or even CCSD(T) calculations. Changes in the electron density caused by SICDFT exchange are comparable with those that are associated with HF exchange. Correlation functionals contract the density towards the bond and the valence region, thus taking negative charge out of the van der Waals region where these effects are exaggerated by the influence of the SIE of the correlation functional. Hence, SIC-DFT leads in total to a relatively strong redistribution of negative charge from van der Waals, non-bonding, and valence regions of heavy atoms to the bond regions. These changes, although much stronger, resemble those obtained when comparing the densities of hybrid functionals such as B3LYP with the corresponding GGA functional BLYP. Hence, the balanced mixing of local and non-local exchange and correlation effects as it is achieved by hybrid functionals mimics SIC-DFT and can be considered as an economic way to include some SIC into standard DFT. However, the investigation shows also that the SIC-DFT description of molecules is unreliable because the standard functionals used were optimized for DFT including the SIE.

Synthetic Minor NSR Permit: Van Hook Crude Terminal, LLC - Van Hook Crude Terminal/Rail Loading Facility

EPA Pesticide Factsheets

This page contains the current effective synthetic minor NSR permit for the Van Hook Crude Terminal, LLC, Van Hook Crude Terminal/Rail Loading Facility, located on the Fort Berthold Indian Reservation in Mountrail County, ND.

Presence of the resistance genes vanC1 and pbp5 in phenotypically vancomycin and ampicillin susceptible Enterococcus faecalis.

PubMed

Schwaiger, Karin; Bauer, Johann; Hörmansdorfer, Stefan; Mölle, Gabriele; Preikschat, Petra; Kämpf, Peter; Bauer-Unkauf, Ilse; Bischoff, Meike; Hölzel, Christina

2012-08-01

Ampicillin and vancomycin are important antibiotics for the therapy of Enterococcus faecalis infections. The ampicillin resistance gene pbp5 is intrinsic in Enterococcus faecium. The vanC1 gene confers resistance to vancomycin and serves as a species marker for Enterococcus gallinarum. Both genes are chromosomally located. Resistance to ampicillin and vancomycin was determined in 484 E. faecalis of human and porcine origin by microdilution. Since E. faecalis are highly skilled to acquire resistance genes, all strains were investigated for the presence of pbp5 (and, in positive strains, for the penicillin-binding protein synthesis repressor gene psr) and vanC1 (and, in positive strains, for vanXYc and vanT) by using polymerase chain reaction (PCR). One porcine and one human isolate were phenotypically resistant to ampicillin; no strain was vancomycin resistant. Four E. faecalis (3/1 of porcine/human origin) carried pbp5 (MIC=1 mg/L), and four porcine strains were vanC1 positive (minimum inhibitory concentration [MIC]=1 mg/L). Real-time reverse transcriptase (RT)-PCR revealed that the genes were not expressed. The psr gene was absent in the four pbp5-positive strains; the vanXYc gene was absent in the four vanC1-positive strains. However, vanT of the vanC gene cluster was detected in two vanC1-positive strains. To our knowledge, this is the first report on the presence of pbp5, identical with the "E. faecium pbp5 gene," and of vanC1/vanT in E. faecalis. Even if resistance is not expressed in these strains, this study shows that E. faecalis have a strong ability to acquire resistance genes-and potentially to spread them to other bacteria. Therefore, close monitoring of this species should be continued.

77 FR 14583 - Notice to Manufacturers of Alternative Fuel Vans

Federal Register 2010, 2011, 2012, 2013, 2014

2012-03-12

... Alternative Fuel Vans AGENCY: Federal Aviation Administration (FAA), U.S. DOT. ACTION: Notice to Manufacturers of Alternative Fuel Vans. SUMMARY: Projects funded under the Airport Improvement Program (AIP) must... (FAA) is considering issuing waivers to foreign manufacturers of alternative fuel vans. This notice...

Dynamical importance of van der Waals saddle and excited potential surface in C(1D)+D2 complex-forming reaction

PubMed Central

Shen, Zhitao; Ma, Haitao; Zhang, Chunfang; Fu, Mingkai; Wu, Yanan; Bian, Wensheng; Cao, Jianwei

2017-01-01

Encouraged by recent advances in revealing significant effects of van der Waals wells on reaction dynamics, many people assume that van der Waals wells are inevitable in chemical reactions. Here we find that the weak long-range forces cause van der Waals saddles in the prototypical C(1D)+D2 complex-forming reaction that have very different dynamical effects from van der Waals wells at low collision energies. Accurate quantum dynamics calculations on our highly accurate ab initio potential energy surfaces with van der Waals saddles yield cross-sections in close agreement with crossed-beam experiments, whereas the same calculations on an earlier surface with van der Waals wells produce much smaller cross-sections at low energies. Further trajectory calculations reveal that the van der Waals saddle leads to a torsion then sideways insertion reaction mechanism, whereas the well suppresses reactivity. Quantum diffraction oscillations and sharp resonances are also predicted based on our ground- and excited-state potential energy surfaces. PMID:28094253

International Hydrogenase Conference (7th) Held at the University of Reading on August 24th to 29th 2004.

DTIC Science & Technology

2004-08-19

Johannes Hackstein [ PB GIO rNovel Fe-hydrogenases from the rumen ciliate metagenome . :12.50 :114.00 -1 Lunch [ 114.00 1 7.00 1 Poster Session 2...d.r.o’ g’.e n-.a-.s.e..s from the rumnen ciliate metagenome . p36 Severing, E., Boxma, B., van Alen, T.A., Ricard, G., van Hoek, A.H.A.M., Moon-van...hydrogenases from the rumen ciliate metagenome . Severing, E.’, Boxma, B.1, van Alen, T.A.’, Ricard, G.z, van Hoek, A.H.A.M.’, Moon-van der Staay, S.Y

Genomic deletion of a long-range bone enhancer misregulatessclerostin in Van Buchem disease

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

Loots, Gabriela G.; Kneissel, Michaela; Keller, Hansjoerg

2005-04-15

Mutations in distant regulatory elements can negatively impact human development and health, yet due to the difficulty of detecting these critical sequences we predominantly focus on coding sequences for diagnostic purposes. We have undertaken a comparative sequence-based approach to characterize a large noncoding region deleted in patients affected by Van Buchem disease (VB), a severe sclerosing bone dysplasia. Using BAC recombination and transgenesis we characterized the expression of human sclerostin (sost) from normal (hSOSTwt) or Van Buchem(hSOSTvb D) alleles. Only the hSOSTwt allele faithfully expressed high levels of human sost in the adult bone and impacted bone metabolism, consistent withmore » the model that the VB noncoding deletion removes a sost specific regulatory element. By exploiting cross-species sequence comparisons with in vitro and in vivo enhancer assays we were able to identify a candidate enhancer element that drives human sost expression in osteoblast-like cell lines in vitro and in the skeletal anlage of the E14.5 mouse embryo, and discovered a novel function for sclerostin during limb development. Our approach represents a framework for characterizing distant regulatory elements associated with abnormal human phenotypes.« less

The physics behind Van der Burgh's empirical equation, providing a new predictive equation for salinity intrusion in estuaries

NASA Astrophysics Data System (ADS)

Zhang, Zhilin; Savenije, Hubert H. G.

2017-07-01

The practical value of the surprisingly simple Van der Burgh equation in predicting saline water intrusion in alluvial estuaries is well documented, but the physical foundation of the equation is still weak. In this paper we provide a connection between the empirical equation and the theoretical literature, leading to a theoretical range of Van der Burgh's coefficient of 1/2 < K < 2/3 for density-driven mixing which falls within the feasible range of 0 < K < 1. In addition, we developed a one-dimensional predictive equation for the dispersion of salinity as a function of local hydraulic parameters that can vary along the estuary axis, including mixing due to tide-driven residual circulation. This type of mixing is relevant in the wider part of alluvial estuaries where preferential ebb and flood channels appear. Subsequently, this dispersion equation is combined with the salt balance equation to obtain a new predictive analytical equation for the longitudinal salinity distribution. Finally, the new equation was tested and applied to a large database of observations in alluvial estuaries, whereby the calibrated K values appeared to correspond well to the theoretical range.

A statistical model of the human core-temperature circadian rhythm

NASA Technical Reports Server (NTRS)

Brown, E. N.; Choe, Y.; Luithardt, H.; Czeisler, C. A.

2000-01-01

We formulate a statistical model of the human core-temperature circadian rhythm in which the circadian signal is modeled as a van der Pol oscillator, the thermoregulatory response is represented as a first-order autoregressive process, and the evoked effect of activity is modeled with a function specific for each circadian protocol. The new model directly links differential equation-based simulation models and harmonic regression analysis methods and permits statistical analysis of both static and dynamical properties of the circadian pacemaker from experimental data. We estimate the model parameters by using numerically efficient maximum likelihood algorithms and analyze human core-temperature data from forced desynchrony, free-run, and constant-routine protocols. By representing explicitly the dynamical effects of ambient light input to the human circadian pacemaker, the new model can estimate with high precision the correct intrinsic period of this oscillator ( approximately 24 h) from both free-run and forced desynchrony studies. Although the van der Pol model approximates well the dynamical features of the circadian pacemaker, the optimal dynamical model of the human biological clock may have a harmonic structure different from that of the van der Pol oscillator.

Genetics Home Reference: bare lymphocyte syndrome type II

MedlinePlus

... 6. Citation on PubMed Gobin SJ, Peijnenburg A, van Eggermond M, van Zutphen M, van den Berg R, van den Elsen PJ. The RFX complex is crucial ... D, Szöllosi J, Jenei A. Bare lymphocyte syndrome: an opportunity to discover our immune system. Immunol Lett. ...

Shape matters: The case for Ellipsoids and Ellipsoidal Water

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

Tillack, Andreas F.; Robinson, Bruce H.

We describe the shape potentials used for the van der Waals interactions between soft-ellipsoids used to coarse-grain molecular moieties in our Metropolis Monte-Carlo simulation software. The morphologies resulting from different expressions for these van der Waals interaction potentials are discussed for the case of a prolate spheroid system with a strong dipole at the ellipsoid center. We also show that the calculation of ellipsoids is, at worst, only about fivefold more expensive computationally when compared to a simple Lennard- Jones sphere. Finally, as an application of the ellipsoidal shape we parametrize water from the original SPC water model and observemore » – just through the difference in shape alone – a significant improvement of the O-O radial distribution function when compared to experimental data.« less

An exact solution of the van der Waals interaction between two ground-state hydrogen atoms

NASA Astrophysics Data System (ADS)

Koga, Toshikatsu; Matsumoto, Shinya

1985-06-01

A momentum space treatment shows that perturbation equations for the H(1s)-H(1s) van der Waals interaction can be exactly solved in their Schrödinger forms without invoking any variational methods. Using the Fock transformation, which projects the momentum vector of an electron from the three-dimensional hyperplane onto the four-dimensional hypersphere, we solve the third order integral-type perturbation equation with respect to the reciprocal of the internuclear distance R. An exact third order wave function is found as a linear combination of infinite number of four-dimensional spherical harmonics. The result allows us to evaluate the exact dispersion energy E6R-6, which is completely determined by the first three coefficients of the above linear combination.

Remarkable motor recovery after riboflavin therapy in adult-onset Brown—Vialetto—Van Laere syndrome

PubMed Central

Bashford, James A; Chowdhury, Fahmida A; Shaw, Chris E

2017-01-01

The clinical diagnosis of Brown—Vialetto—Van Laere syndrome in this woman with rapidly progressive pontobulbar palsy led to empirical high-dose oral riboflavin (1200 mg/day) therapy. This resulted in a dramatic improvement in her motor function from being anarthric, dysphagic, tetraparetic and in ventilatory failure to living independently with mild dysarthria and distal limb weakness. DNA sequencing of the SLC52A3 gene found compound heterozygous C-terminus mutations, V413A1/D461Y, consistent with recent reports of mutations within the riboflavin transporter genes (SLC52A2 and SLC52A3) in this condition. Early diagnosis and empirical riboflavin therapy can lead to major motor recovery in this condition, that can be sustained with long-term maintenance therapy. PMID:27777325

Revisiting the adsorption of copper-phthalocyanine on Au(111) including van der Waals corrections.

PubMed

Lüder, Johann; Eriksson, Olle; Sanyal, Biplab; Brena, Barbara

2014-03-28

We have studied the adsorption of copper-phthalocyanine on Au(111) by means of van der Waals corrected density functional theory using the Tkatchenko-Scheffler method. We have compared the element and site resolved adsorption distances to recent experimental normal-incident X-ray standing wave measurements. The measured adsorption distances could be reproduced within a deviation of 1% for the Cu atom, 1% for the C atoms, and 2% for the N atoms. The molecule was found to have a magnetic moment of 1 μB distributed over the Cu and the N atoms of the pyrrole ring. Simulated scanning tunnel microscopy images based on the total and on the spin-resolved differential charge densities are provided for bias voltages of -1.45 and 1.45 eV.

Exact solution and precise asymptotics of a Fisher-KPP type front

NASA Astrophysics Data System (ADS)

Berestycki, Julien; Brunet, Éric; Derrida, Bernard

2018-01-01

The present work concerns a version of the Fisher-KPP equation where the nonlinear term is replaced by a saturation mechanism, yielding a free boundary problem with mixed conditions. Following an idea proposed in Brunet and Derrida (2015 J. Stat. Phys. 161 801), we show that the Laplace transform of the initial condition is directly related to some functional of the front position μt . We then obtain precise asymptotics of the front position by means of singularity analysis. In particular, we recover the so-called Ebert and van Saarloos correction (Ebert and van Saarloos 2000 Physica D 146 1), we obtain an additional term of order log t /t in this expansion, and we give precise conditions on the initial condition for those terms to be present.

Dreams of personality disordered subjects.

PubMed

Guralnik, O; Levin, R; Schmeidler, J

1999-01-01

Dreams provide access to underlying personality structure, defensive and adaptive functions, and they elucidate the psychological forces that lead to overt symptomatic behavior. Two hundred three dreams of 39 personality disordered patients were factor analyzed and compared with Hall and Van de Castle's normative data (Hall C, Van de Castle RI [1966] The content analysis of dreams. New York: Appleton-Century-Crofts). Results included a five-factor solution that sheds light on some core issues of the dreamers. Comparisons between the groups resulted in the personality-disordered group demonstrating more estrangement in their dreams, fewer interactions, and more emotionality. In their interactions, they demonstrated a lower ratio of aggressive interactions yet a higher tendency to view themselves as the aggressor. Results are related to theoretical literature on personality and defensive styles, mostly from a psychodynamic perspective.

Measurements of Propeller-Induced Unsteady Surface Force and Pressures

DTIC Science & Technology

1986-12-01

investigations using foreshortened hull models in the determination of cavitating propeller-induced pressure pulses include van Manen , 46 Huse,47 van Oossanen...Nov 1974). 46. van Manen , J.D., "The Effect of Cavitation on the Interaction Between Propeller and Ship’s Hull, "International Shipbuilding Progress...and van der Kooij,48 and van der Kooij and Jonk. 49 Examples of more recent publications that have either made use of results from dummy model tests or

Job Oriented Training: Onderwijskundige Grondslag en Onderbouwing (Job Oriented Training: Foundation and Empirical Support)

DTIC Science & Technology

2008-07-01

die binmen defensie tot aanzien van de effecten van JOT onderwijs met het nieuwe leren terug te dan toe in gebruik waren bij het theorie - voeren is op...problemen in de uitvoerings- onderwijs; toepassing van JOT impliceerde Grondslag praktijk van datzeltde regulier onderwijs. dat er geen theorie meer...het rechte eind Opdrachtnummer Datum PROGRAMMA PROJECT juli 2008 Program mabegeleider Projectbegeleider Auteur (s) IkolP.M.. Bonen,dr. A.H. van der

Combination Vancomycin/Cefazolin (VAN/CFZ) for Methicillin-Resistant Staphylococcus aureus (MRSA) Bloodstream Infections (BSI)

PubMed Central

Trinh, Trang D; Zasowski, Evan J; Lagnf, Abdalhamid M; Bhatia, Sahil; Dhar, Sorabh; Mynatt, Ryan; Pogue, Jason M; Rybak, Michael J

2017-01-01

Abstract Background VAN remains the standard for MRSA BSI but has been associated with treatment failures and resulted in prolonged BSI durations and recurrences. In vitro studies of VAN/CFZ against MRSA demonstrated synergy and prevention of VAN resistance. However, clinical use of VAN/CFZ has not been reported. The objective of this study was to compare patient outcomes treated with VAN/CFZ vs. VAN for MRSA BSI. Methods This was a retrospective, cohort, comparative-effectiveness study of hospitalized adults ≥18y with ≥1 MRSA blood culture and received VAN/CFZ combination for ≥24h or VAN alone initiated within 72h of index infection between 1/1/08 and 5/1/17. Patients who received >24h β-lactams other than CFZ, MRSA-active antibiotics other than VAN, with polymicrobial BSI, or had a second MRSA BSI episode during the study period were excluded. The primary composite failure outcome included: 30d mortality, MRSA BSI ≥7d, and 60d recurrence. Demographics were compared by Χ2, Fisher’s exact, Student’s t, or Mann–Whitney U tests. Multivariable regression models compared outcomes between the two treatment groups. Covariates with p-values ≤0.2 in bivariate analyses were included in the model. Results A total of 101 patients were included (CFZ/VAN = 41, VAN = 60). Demographics were similar except VAN patients were older (mean (±SD) age 58 (±14) v. 51 (±18) y, P = 0.04), had higher median (IQR) Charlson Comorbidity Index (3 (2-5) v. 1 (0–4), P < 0.01), APACHE II scores (13 (8-18) v. 11 (8-18), P = 0.2), and more endocarditis BSI source (37% v. 20%, P = 0.06). After accounting for BSI source, VAN/CFZ (adjusted odds ratio [aOR], 95% confidence intervals [CI], 0.33, 0.13-0.83) and low APACHE II scores (aOR 1.07, 95% CI 1–1.15) were independently associated with fewer failures. Bivariate outcomes are in table below: Variable, n (%) VAN/CFZ VAN P value Composite failure 10 (24) 31 (52) 0.006 30d mortality 3 (7.3) 5 (8.3) 1 BSI ≥7d 6 (15) 21 (35) 0.023 60d recurrence 3 (7.3) 9 (15) 0.351 Failure switch 1 (2.4) 10 (17) 0.026 Conclusion In this cohort of MRSA BSI, patients treated with VAN/CFZ experienced fewer failures than with VAN alone, with shorter BSI durations. Additional studies are needed to confirm the role of VAN/CFZ combination treatment for MRSA BSI. Disclosures J. M. Pogue, Achaogen, Inc.: Consultant, Consulting fee. M. J. Rybak, Allergen: Scientific Advisor, Consulting fee.

Learning from Profiles of the Special Needs Gifted

ERIC Educational Resources Information Center

Swanson, Julie Dingle; Van Tassel-Baska, Joyce; Feng, Annie; Chandler, Kimberley

2007-01-01

Through a longitudinal study focused on identification policy that is inclusive of underrepresented gifted students (Van Tassel-Baska & Feng, 2003; Van Tassel-Baska, Feng, & deBrux, under review; Van Tassel-Baska, Feng, & Evans, in press; Van Tassel-Baska, Johnson, & Avery, 2002), a team of researchers developed case studies of special needs…

78 FR 47487 - Notice of Proposed Buy America Waiver

Federal Register 2010, 2011, 2012, 2013, 2014

2013-08-05

... (NFRMPO). NFRMPO is in the process of procuring vehicles for its vanpool program, ``VanGo.'' In accordance... Organization (NFRMPO). NFRMPO operates a vanpool (``VanGo'') program, which has 75 vans with routes connecting, among others, Fort Collins, Loveland, Greeley, Denver, and Boulder, Colorado. The VanGo program carries...

Additional Value from Road Mapping in Defense Policy Making (meerwaarde van roadmapping bij beleidsontwikkeling van de koninklijke landmacht)

DTIC Science & Technology

2006-05-01

van zogonaamde strategische reserves tot bijvaarbeeld lakaal boschikbare gevechtscapacitoit. 9 11 Joint. Do Nederlandse krijgsmacht ontwikkelt zich tot...8 2 W erkwijze van de KL tot nu toe ............................................................................... 9 2.1 O...ntwikkeling visiedocurnent ....................................................................................... 9 2.2 Opzet beleid- en deelstudies

Structuring of the Renewed Decision Making Process in the Royal Netherlands Army (Structurering van het vernieuwde besluitvormingsproces binnen de KL).

DTIC Science & Technology

1996-10-10

time informatie wordt door Eisenhardt (1989) gedefinieerd als " information about a firm’s operations or environment for which there is little or no...op het invoeren van (getypte) tekst . Conclusie Elektronisch Brainstormen: * in principe geschikt om Eigen Mogelijkheden te genereren, vooral als de...Capaieairt ca •acitenit ca a• C ie•lit Fig. 1 Mogelijke wijzen van besluitvorming (zie tekst ) als functie van beschik- bare tijd, capaciteit en ervaring van

The Design of a Propeller for a U.S. Coast Guard Icebreaker Tugboat

DTIC Science & Technology

1975-10-01

series as investigated by Van Lammeren, Van Manen , and Oosterveld . This propeller series, commonly referred to as the K’jgeningen B-screw series...RtFEKENCES Van Lammeren, W.P.A., Van Manen , J.D., and Oosterveld, M.W.C., "The Wageningen B-Screw Series," Transactions of the Society of Naval Architects...forces has been reported by Van Gunsteren and Pronk . They investigated both single and twin screw ships of various types and the results are

The Role of b-Catenin in Mammary Gland Carcinogenesis

DTIC Science & Technology

2002-03-01

Wetering, M., Cavallo, R., Dooijes, D., van Beest , M., van Es, J., Loureiro, J., Ypma, A., hursh, D., Jones, T., Bejsovec, A., Peifer, M., Mortin, M...Transduction Lab - domain of /3-catenin. oratories) and anti-KT3 (Babco) were used as primary Elevated levels of fl-catenin were recently observed in antibodies...1988). Cell, 55, 619 -625. Kolligs FT, Hu G, Dang CV and Fearon ER. (1999). Mol. van de Wetering M, Cavallo R, Dooijes D, van Beest M, van Cell. Biol

MATE (Mentale Aspecten van Team Effectiviteit) (MATE (Mental Aspects of Team Effectiveness))

DTIC Science & Technology

2008-05-01

0 Auteur (s) drs. J.P. van Meer drs. MI. 1 ’ IIart0 drs. 1. van der 16. Rubricering rapport Ongerubriceerd Vastgesteld door Ikol drs. L.A. de Vos...team Auteur (s) Teamntraining drs. J.P. van Meer drs. M.H.E. I Hart Programmanummer Projectnummer drs. 1. van der Beijl V406 015.34095 Rubricering...Murphy & Cleveland (1995) geven inzicht in de tearngedragingen die meetbaar zijn en de theorie over Shared Mental Models (Espevik et al, 2006) laat zien

De Ontwikkeling van een PBPK Model voor VX; Stand van Zaken V013-813 en 207C (The Development of a PBPK Model for VX: Status Report)

DTIC Science & Technology

2006-02-01

ing. H.C. Trap, dr. ir. M.J. van der werd zes maal gesproken over de Schans, ing. L.F. Chau, B.). Lander, invulling en de voortgang van het I.A. Cordia ...dr. ir. M.J. van der Schans, ing. L.F. Chau, J.P. Oostdijk, B.J. Lander, l.A. Cordia 25 TNO Defensie en Veiligheid, vestiging Rijswijk, Marketing en

Speed Measuring System (Detectoren en Signaalbewerking Voor Het Snelheidsmeetsysteem 4-01)

DTIC Science & Technology

1989-03-01

een hogere nauwkeurigheid te halen dan san de voet van bet signasi mogelijk is bij een grote signaalaniplitude, Wanneer de S/L < 6 is wordt de drempel...snelheidsmeetsysteem 4-01 Niets Uilf deze ultgave mag worden vermenigvuldigd en of openbaar gemaakt door mlddel van druk fotokope microfilm autour~s): of op welke...andere wijze dan 006 zonder voorafgaarode toestemming van TNO J. van der Haven Hetlter I zage geven van net TNO-rappoit aan direct belanghebbenoen is

Eisen voor Buitenbeelden van Voertuigsimulatoren: Een Literatuurstudie (Use of Exterior Pictures in Vehicle Simulators: A Literature Survey)

DTIC Science & Technology

1991-06-01

1.3 Opleiding en onderzoek met voertuigsimulatoren 9 1.4 Opbouw van simulatoren 11 1.5 Totstandkomning van beelden in CGI-systemen 13 1.6 Bepalen van...pictures in vehicle simulators. A literature survey s 029 9 20 Aantal bladzijden: 102 .JISTRIBIYI±WN- STATEMEN9 -2 39 Approved for public release; 2 28 9 ...Achteruitkijkspiegels en verrekijkers 79 8.2 Helderheidsversterkers en warmtebeelden 80 8.3 Middelen om afstand te bepalen 80 9 INTERACTIES VAN HET

Anisotropy and temperature dependence of structural, thermodynamic, and elastic properties of crystalline cellulose Iβ: a first-principles investigation

Treesearch

ShunLi Shang; Louis G. Hector Jr.; Paul Saxe; Zi-Kui Liu; Robert J. Moon; Pablo D. Zavattieri

2014-01-01

Anisotropy and temperature dependence of structural, thermodynamic and elastic properties of crystalline cellulose Iβ were computed with first-principles density functional theory (DFT) and a semi-empirical correction for van der Waals interactions. Specifically, we report the computed temperature variation (up to 500...

Debugging and Analysis of Large-Scale Parallel Programs

DTIC Science & Technology

1989-09-01

Przybylski, T. Riordan , C. Rowen, and D. Van’t Hof, "A CMOS RISC Processor with Integrated System Functions," In Proc. of the 1986 COMPCON. IEEE, March 1986...Sequencers," Communications of the ACM, 22(2):115-123, 1979. 115 [Richardson, 1988] Rick Richardson, "Dhrystone 2.1 Benchmark," Usenet Distribution

Guidelines for Development and Use of Mobile Metric Education Laboratories.

ERIC Educational Resources Information Center

Carr, Edwin M.; And Others

Information is provided for projects on metric education involving the use of motor vehicles or vans as mobile laboratories or demonstration units. Included are various types and functions of mobile education facilities in common use in recent years in both mathematics and non-mathematics areas, with descriptions of several current metric mobile…

Functional Analysis of Chk2-Kiaa0170 Interaction

DTIC Science & Technology

2005-09-01

R., Hollestelle, A., Houben, M., Crepin, E., van Veghel-Plandsoen, M., et al. (2002). Low-penetrance susceptibility to breast cancer due to CHEK2 (*)1...K., Heikkila, P., et al. (2002). A CHEK2 genetic variant contributing to a substantial fraction of familial breast cancer. Am J Hum Genet 71, 432-438

The Integrity of the Corpus Callosum Mitigates the Impact of Blood Pressure on the Ventral Attention Network and Information Processing Speed in Healthy Adults

PubMed Central

Wong, Nichol M. L.; Ma, Ernie Po-Wing; Lee, Tatia M. C.

2017-01-01

Hypertension is a risk factor for cognitive impairment in older age. However, evidence of the neural basis of the relationship between the deterioration of cognitive function and elevated blood pressure is sparse. Based on previous research, we speculate that variations in brain connectivity are closely related to elevated blood pressure even before the onset of clinical conditions and apparent cognitive decline in individuals over 60 years of age. Forty cognitively healthy adults were recruited. Each received a blood pressure test before and after the cognitive assessment in various domains. Diffusion tensor imaging (DTI) and resting-state functional magnetic resonance imaging (rsfMRI) data were collected. Our findings confirm that elevated blood pressure is associated with brain connectivity variations in cognitively healthy individuals. The integrity of the splenium of the corpus callosum is closely related to individual differences in systolic blood pressure. In particular, elevated systolic blood pressure is related to resting-state ventral attention network (VAN) and information processing speed. Serial mediation analyses have further revealed that lower integrity of the splenium statistically predicts elevated systolic blood pressure, which in turn predicts weakened functional connectivity (FC) within the VAN and eventually poorer processing speed. The current study sheds light on how neural correlates are involved in the impact of elevated blood pressure on cognitive functioning. PMID:28484386

The adsorption of CH3 and C6H6 on corundum-type sesquioxides: The role of van der Waals interactions

NASA Astrophysics Data System (ADS)

Dabaghmanesh, Samira; Partoens, Bart; Neyts, Erik

Van der Waals (vdW) interactions play an important role in the adsorption of atoms and molecules on the surface of solids. This role becomes more significant whenever the interaction between the adsorbate and surface is physisorption. Thanks to recent developments in density functional theory (DFT), we are now able to employ different vdW methods that helps us to account for the long-range vdW forces. However, the choice of the most efficient vdW functional for different materials is still an open question. In our study, we examine different vdW approaches to compute bulk and molecular adsorption properties of M2O3 oxides (M: Cr, Fe, and Al) as well-known examples of the corundum family. For the bulk properties, we compare our results for the heat of formation, cohesive energy, lattice parameters and bond distances as obtained using the different vdW functionals and available experimental data. Next we compute the adsorption energies of the benzene molecule (as an example of physisorption) and CH3 (as an example of chemisorption) on top of the (0001) M-terminated and MO-terminated surfaces. Calculating the vdW contributions into the adsorption energies, we find that the vdW functionals play important role not just in the weak adsorptions but even in strong adsorption.

High-Performance Solid-State Thermionic Energy Conversion Based on 2D van der Waals Heterostructures: A First-Principles Study.

PubMed

Wang, Xiaoming; Zebarjadi, Mona; Esfarjani, Keivan

2018-06-18

Two-dimensional (2D) van der Waals heterostructures (vdWHs) have shown multiple functionalities with great potential in electronics and photovoltaics. Here, we show their potential for solid-state thermionic energy conversion and demonstrate a designing strategy towards high-performance devices. We propose two promising thermionic devices, namely, the p-type Pt-G-WSe 2 -G-Pt and n-type Sc-WSe 2 -MoSe 2 -WSe 2 -Sc. We characterize the thermionic energy conversion performance of the latter using first-principles GW calculations combined with real space Green's function (GF) formalism. The optimal barrier height and high thermal resistance lead to an excellent performance. The proposed device is found to have a room temperature equivalent figure of merit of 1.2 which increases to 3 above 600 K. A high performance with cooling efficiency over 30% of the Carnot efficiency above 450 K is achieved. Our designing and characterization method can be used to pursue other potential thermionic devices based on vdWHs.

Electronic charge rearrangement at metal/organic interfaces induced by weak van der Waals interactions

NASA Astrophysics Data System (ADS)

Ferri, Nicola; Ambrosetti, Alberto; Tkatchenko, Alexandre

2017-07-01

Electronic charge rearrangements at interfaces between organic molecules and solid surfaces play a key role in a wide range of applications in catalysis, light-emitting diodes, single-molecule junctions, molecular sensors and switches, and photovoltaics. It is common to utilize electrostatics and Pauli pushback to control the interface electronic properties, while the ubiquitous van der Waals (vdW) interactions are often considered to have a negligible direct contribution (beyond the obvious structural relaxation). Here, we apply a fully self-consistent Tkatchenko-Scheffler vdW density functional to demonstrate that the weak vdW interactions can induce sizable charge rearrangements at hybrid metal/organic systems (HMOS). The complex vdW correlation potential smears out the interfacial electronic density, thereby reducing the charge transfer in HMOS, changes the interface work functions by up to 0.2 eV, and increases the interface dipole moment by up to 0.3 Debye. Our results suggest that vdW interactions should be considered as an additional control parameter in the design of hybrid interfaces with the desired electronic properties.

Comment on "Theoretical study of the dynamics of atomic hydrogen adsorbed on graphene multilayers"

NASA Astrophysics Data System (ADS)

Bonfanti, Matteo; Martinazzo, Rocco

2018-03-01

It is shown that the theoretical prediction of a transient magnetization in bilayer and multilayer graphene (M. Moaied et al., Phys. Rev. B 91, 155419 (2015), 10.1103/PhysRevB.91.155419) relies on an incorrect physical scenario for adsorption, namely, one in which H atoms adsorb barrierless on graphitic substrates and form a random adsorption pattern of monomers. Rather, according to experimental evidence, H atom sticking is an activated process, and adsorption is under kinetic control, largely ruled by a preferential sticking mechanism that leads to stable, nonmagnetic dimers at all but the smallest coverages (<0.004 ). Theory and experiments are reconciled by reconsidering the hydrogen atom adsorption energetics with the help of van der Waals-inclusive density functional calculations that properly account for the basis set superposition error. It is shown that today van der Waals-density functional theory predicts a shallow physisorption well that nicely agrees with available experimental data and suggests that the hydrogen atom adsorption barrier in graphene is 180 meV high, within ˜5 meV accuracy.

Recall deficits in stroke patients with thalamic lesions covary with damage to the parvocellular mediodorsal nucleus of the thalamus.

PubMed

Pergola, Giulio; Güntürkün, Onur; Koch, Benno; Schwarz, Michael; Daum, Irene; Suchan, Boris

2012-08-01

The functional role of the mediodorsal thalamic nucleus (MD) and its cortical network in memory processes is discussed controversially. While Aggleton and Brown (1999) suggested a role for recognition and not recall, Van der Werf et al. (2003) suggested that this nucleus is functionally related to executive function and strategic retrieval, based on its connections to the prefrontal cortices (PFC). The present study used a lesion approach including patients with focal thalamic lesions to examine the functions of the MD, the intralaminar nuclei and the midline nuclei in memory processing. A newly designed pair association task was used, which allowed the assessment of recognition and cued recall performance. Volume loss in thalamic nuclei was estimated as a predictor for alterations in memory performance. Patients performed poorer than healthy controls on recognition accuracy and cued recall. Furthermore, patients responded slower than controls specifically on recognition trials followed by successful cued recall of the paired associate. Reduced recall of picture pairs and increased response times during recognition followed by cued recall covaried with the volume loss in the parvocellular MD. This pattern suggests a role of this thalamic region in recall and thus recollection, which does not fit the framework proposed by Aggleton and Brown (1999). The functional specialization of the parvocellular MD accords with its connectivity to the dorsolateral PFC, highlighting the role of this thalamocortical network in explicit memory (Van der Werf et al., 2003). Copyright © 2012 Elsevier Ltd. All rights reserved.

Fluorescent vancomycin and terephthalate comodified europium-doped layered double hydroxides nanoparticles: synthesis and application for bacteria labelling

NASA Astrophysics Data System (ADS)

Sun, Jianchao; Fan, Hai; Wang, Nan; Ai, Shiyun

2014-09-01

Vancomycin (Van)- and terephthalate (TA)-comodified europium-doped layered double hydroxides (Van-TA-Eu-LDHs) nanoparticles were successfully prepared by a two-step method, in which, TA acted as a sensitizer to enhance the fluorescent property and Van was modified on the surface of LDH to act as an affinity reagent to bacteria. The obtained products were characterized by X-ray diffraction, transmission electron microscope and fluorescent spectroscopy. The results demonstrated that the prepared Van- and TA-comodified europium-doped layered double hydroxides (Van-TA-Eu-LDHs) nanoparticles with diameter of 50 nm in size showed highly efficient fluorescent property. Furthermore, due to the high affinity of Van to bacteria, the prepared Van-TA-Eu-LDHs nanoparticles showed efficient bacteria labelling by fluorescent property. The prepared nanoparticles may have wide applications in the biological fields, such as biomolecular labelling and cell imaging.

Defending commercial surrogate motherhood against Van Niekerk and Van Zyl.

PubMed Central

McLachlan, H V

1997-01-01

The arguments of Van Niekerk and Van Zyl that, on the grounds that it involves an inappropriate commodification and alienation of women's labour, commercial surrogate motherhood (CSM) is morally suspect are discussed and considered to be defective. In addition, doubt is cast on the notion that CSM should be illegal. PMID:9451602

Alternative Fuels Data Center: Renzenberger Inc Saves Money With Propane

Science.gov Websites

Vans Renzenberger Inc Saves Money With Propane Vans to someone by E-mail Share Alternative Fuels Data Center: Renzenberger Inc Saves Money With Propane Vans on Facebook Tweet about Alternative Fuels Data Center: Renzenberger Inc Saves Money With Propane Vans on Twitter Bookmark Alternative Fuels

77 FR 44683 - Phillips-Van Heusen Corporation, IZOD Dress Furnishings Division, New York, NY; Notice of...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-07-30

... for Reconsideration for the workers and former workers of Phillips-Van Heusen Corporation, IZOD Women... Phillips-Van Heusen Corporation, IZOD Women's Wholesale Division, New York, New York has not increased. In... Phillips-Van Heusen Corporation, IZOD Women's Wholesale Division, New York, New York) was incorrect, that...

15 CFR 30.26 - Reporting of vessels, aircraft, cargo vans, and other carriers and containers.

Code of Federal Regulations, 2014 CFR

2014-01-01

... vehicles, trailers, pallets, cargo vans, lift vans, or similar shipping containers are not considered... 15 Commerce and Foreign Trade 1 2014-01-01 2014-01-01 false Reporting of vessels, aircraft, cargo vans, and other carriers and containers. 30.26 Section 30.26 Commerce and Foreign Trade Regulations...

15 CFR 30.26 - Reporting of vessels, aircraft, cargo vans, and other carriers and containers.

Code of Federal Regulations, 2012 CFR

2012-01-01

... vehicles, trailers, pallets, cargo vans, lift vans, or similar shipping containers are not considered... 15 Commerce and Foreign Trade 1 2012-01-01 2012-01-01 false Reporting of vessels, aircraft, cargo vans, and other carriers and containers. 30.26 Section 30.26 Commerce and Foreign Trade Regulations...

15 CFR 30.26 - Reporting of vessels, aircraft, cargo vans, and other carriers and containers.

Code of Federal Regulations, 2013 CFR

2013-01-01

... vehicles, trailers, pallets, cargo vans, lift vans, or similar shipping containers are not considered... 15 Commerce and Foreign Trade 1 2013-01-01 2013-01-01 false Reporting of vessels, aircraft, cargo vans, and other carriers and containers. 30.26 Section 30.26 Commerce and Foreign Trade Regulations...

15 CFR 30.26 - Reporting of vessels, aircraft, cargo vans, and other carriers and containers.

Code of Federal Regulations, 2010 CFR

2010-01-01

... vehicles, trailers, pallets, cargo vans, lift vans, or similar shipping containers are not considered... 15 Commerce and Foreign Trade 1 2010-01-01 2010-01-01 false Reporting of vessels, aircraft, cargo vans, and other carriers and containers. 30.26 Section 30.26 Commerce and Foreign Trade Regulations...

15 CFR 30.26 - Reporting of vessels, aircraft, cargo vans, and other carriers and containers.

Code of Federal Regulations, 2011 CFR

2011-01-01

... vehicles, trailers, pallets, cargo vans, lift vans, or similar shipping containers are not considered... 15 Commerce and Foreign Trade 1 2011-01-01 2011-01-01 false Reporting of vessels, aircraft, cargo vans, and other carriers and containers. 30.26 Section 30.26 Commerce and Foreign Trade Regulations...

UPS Hybrid Electric Delivery Van Testing | Transportation Research | NREL

Science.gov Websites

conventional diesel vans. Publications The following documents provide detailed information about the study the conventional vans during the on-road portion of the study. The two vehicle groups switched route assignments during the study period to provide a balanced review of the vans on the same routes. During

Probing the binding of phenolic aldehyde vanillin with bovine serum albumin: Evidence from spectroscopic and docking approach.

PubMed

Siddiqui, Gufran Ahmed; Siddiqi, Mohammad Khursheed; Khan, Rizwan Hasan; Naeem, Aabgeena

2018-05-08

The interactions of bovine serum albumin (BSA) with vanillin (VAN) were studied using UV-vis absorption, fluorescence, synchronous fluorescence, three dimensional fluorescence spectroscopy (3D), Fourier transform infrared spectroscopy (FTIR), circular dichroism (CD), and molecular docking techniques. The results revealed that VAN causes the static quenching of BSA by forming BSA-VAN complex. The thermodynamic parameters obtained using isothermal titration calorimetry (ITC) showed that the interaction between BSA and VAN is spontaneous and hydrogen bonding, van der Waals forces are mainly involved in stabilizing the complex. The distance between the donor and the acceptor was analyzed using fluorescence resonance energy transfer (FRET) which showed Forster distance of 2.58 nm. Molecular docking technique was applied to study the modes of interaction between BSA-VAN system and it was found that VAN bound to the sub-domain IIA of BSA. Structural analysis using 3D, synchronous fluorescence FTIR, and CD showed that upon binding of VAN, BSA exhibits small micro-environmental changes around tryptophan amino acid residue. Copyright © 2018. Published by Elsevier B.V.

de Haas–van Alphen study of role of 4 f electrons in antiferromagnetic CeZn 11 as compared to its nonmagnetic analog LaZn 11

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

Blake, S. F.; Hodovanets, H.; McCollam, A.

Here we present a de Haas–van Alphen study of the Fermi surface of the low-temperature antiferromagnet CeZn 11 and its nonmagnetic analog LaZn 11, measured by torque magnetometry up to fields of 33T and at temperatures down to 320 mK . Both systems possess similar de Haas–van Alphen frequencies, with three clear sets of features—ranging from 50 T to 4 kT —corresponding to three bands of a complex Fermi surface, with an expected fourth band also seen weakly in CeZn 11 . The effective masses of the charge carriers are very light (<1 m e) in LaZn 11 but amore » factor of 2–4 larger in CeZn 11, indicative of stronger electronic correlations. We perform detailed density functional theory (DFT) calculations for CeZn 11 and find that only DFT+ U calculations with U = 1.5 eV , which localize the 4 f states, provide a good match to the measured de Haas–van Alphen frequencies, once the presence of magnetic breakdown orbits is also considered. Finally, our study suggests that the Fermi surface of CeZn 11 is very close to that of LaZn 11 being dominated by Zn 3d , as the Ce 4 f states are localized and have little influence on its electronic structure, however, they are responsible for its magnetic order and contribute to enhance electronic correlations.« less

Nicotine restores functional connectivity of the ventral attention network in schizophrenia.

PubMed

Smucny, Jason; Olincy, Ann; Tregellas, Jason R

2016-09-01

While previous work has suggested that nicotine may transiently improve attention deficits in schizophrenia, the neuronal mechanisms are poorly understood. This study is the first to examine the effects of nicotine on connectivity within the ventral attention network (VAN) during a selective attention task in schizophrenia. Using a crossover design, 17 nonsmoking patients with schizophrenia and 20 age/gender-matched nonsmoking healthy controls performed a go/no-go task with environmental noise distractors during application of a 7 mg nicotine or placebo patch. Psychophysiological interaction analysis was performed to analyze task-associated changes in connectivity between a ventral parietal cortex (VPC) seed and the inferior frontal gyrus (IFG), key components of the human VAN. Effects of nicotine on resting state VAN connectivity were also examined. A significant diagnosis × drug interaction was observed on task-associated connectivity between the VPC seed and the left IFG (F(1,35) = 8.03, p < 0.01). This effect was driven by decreased connectivity after placebo in patients and greater connectivity after nicotine. Resting state connectivity analysis showed a significant main effect of diagnosis between the seed and right IFG (F = 4.25, p = 0.023) due to increased connectivity in patients during placebo, but no drug × diagnosis interactions or main effects of drug. This study is the first to demonstrate that 1) the VAN is disconnected in schizophrenia during selective attention, and 2) nicotine may normalize this pathological state. Copyright © 2016 Elsevier Ltd. All rights reserved.

de Haas–van Alphen study of role of 4 f electrons in antiferromagnetic CeZn 11 as compared to its nonmagnetic analog LaZn 11

DOE PAGES

Blake, S. F.; Hodovanets, H.; McCollam, A.; ...

2016-12-02

Here we present a de Haas–van Alphen study of the Fermi surface of the low-temperature antiferromagnet CeZn 11 and its nonmagnetic analog LaZn 11, measured by torque magnetometry up to fields of 33T and at temperatures down to 320 mK . Both systems possess similar de Haas–van Alphen frequencies, with three clear sets of features—ranging from 50 T to 4 kT —corresponding to three bands of a complex Fermi surface, with an expected fourth band also seen weakly in CeZn 11 . The effective masses of the charge carriers are very light (<1 m e) in LaZn 11 but amore » factor of 2–4 larger in CeZn 11, indicative of stronger electronic correlations. We perform detailed density functional theory (DFT) calculations for CeZn 11 and find that only DFT+ U calculations with U = 1.5 eV , which localize the 4 f states, provide a good match to the measured de Haas–van Alphen frequencies, once the presence of magnetic breakdown orbits is also considered. Finally, our study suggests that the Fermi surface of CeZn 11 is very close to that of LaZn 11 being dominated by Zn 3d , as the Ce 4 f states are localized and have little influence on its electronic structure, however, they are responsible for its magnetic order and contribute to enhance electronic correlations.« less

Relationship of the Van Herick Grading System with Peripheral Iris Configuration and Level of Iris Insertion.

PubMed

Khan, Faisal Aziz; Niazi, Shafaq Pervez Khan; Khan, Assad Zaman

2017-09-01

To determine the relationship of the van Herick angle grading system with the level of iris insertion and peripheral iris configuration. Observational study. Eye department, Combined Military Hospital, Malir Cantt., Karachi, from May to October 2015. Sixty-five eyes of 65 patients were recruited. Anterior chamber depth at the temporal limbus was measured as a fraction of corneal section thickness using van Herick technique and graded on the standard 4-point scale of the van Herick grading system. Gonioscopy of the temporal quadrant was performed with a Posner 4 mirror goniolens and both the true level of iris insertion and peripheral iris configuration were recorded on a 4-point scale so as to equate with the van Herick 4-point grading system. Spearman's rho test was applied to determine the relationship of the van Herick grading system with level of iris root insertion and peripheral iris configuration. Amoderate positive correlation between van Herick grade and peripheral iris configuration was found which was statistically significant (rs=0.42, p < 0.001). Astatistically significant and moderate positive correlation was also detected between van Herick grade and the level of iris insertion (rs=0.45, p < 0.001). The van Herick grade has a moderately positive relationship with the peripheral iris configuration and true level of iris insertion.

Transcriptional Analysis of the vanC Cluster from Enterococcus gallinarum Strains with Constitutive and Inducible Vancomycin Resistance

PubMed Central

Panesso, Diana; Abadía-Patiño, Lorena; Vanegas, Natasha; Reynolds, Peter E.; Courvalin, Patrice; Arias, Cesar A.

2005-01-01

The vanC glycopeptide resistance gene cluster encodes enzymes required for synthesis of peptidoglycan precursors ending in d-Ala-d-Ser. Enterococcus gallinarum BM4174 and SC1 are constitutively and inducibly resistant to vancomycin, respectively. Analysis of peptidoglycan precursors in both strains indicated that UDP-MurNAc-tetrapeptide and UDP-MurNAc-pentapeptide[d-Ser] were synthesized in E. gallinarum SC1 only in the presence of vancomycin (4 μg/ml), whereas the “resistance” precursors accumulated in the cytoplasm of BM4174 cells under both inducing and noninducing conditions. Northern hybridization and reverse transcription-PCR experiments revealed that all the genes from the cluster, vanC-1, vanXYC, vanT, vanRC, and vanSC, were transcribed from a single promoter. In the inducible SC1 isolate, transcriptional regulation appeared to be responsible for inducible expression of resistance. Promoter mapping in E. gallinarum BM4174 revealed that the transcriptional start site was located 30 nucleotides upstream from vanC-1 and that the −10 promoter consensus sequence had high identity with that of the vanA cluster. Comparison of the deduced sequence of the vanSC genes from isolates with constitutive and inducible resistance revealed several amino acid substitutions located in the X box (R200L) and in the region between the F and G2 boxes (D312N, D312A, and G320S) of the putative sensor kinase proteins from isolates with constitutive resistance. PMID:15728903

Heterologous expression of glycopeptide resistance vanHAX gene clusters from soil bacteria in Enterococcus faecalis.

PubMed

Hasman, Henrik; Aarestrup, Frank M; Dalsgaard, Anders; Guardabassi, Luca

2006-04-01

The aim of the study was to determine whether glycopeptide resistance gene clusters from soil bacteria could be heterologously expressed in Enterococcus faecalis and adapt to the new host following exposure to vancomycin. The vanHAX clusters from Paenibacillus thiaminolyticus PT-2B1, Paenibacillus apiarius PA-B2B and Amycolatopsis coloradensis DSM 44225 were separately cloned in an appropriately constructed shuttle vector containing the two-component regulatory system (vanRS) of Tn1546. The complete vanA(PT) operon (vanRSHAXY) from P. thiaminolyticus PT-2B1 was cloned in the same shuttle vector lacking enterococcal vanRS. All plasmid constructs were electroporated into E. faecalis JH2-2 and the MICs of vancomycin and teicoplanin were determined for each recombinant strain before and following exposure to sublethal concentrations of vancomycin. The vanHAX clusters from P. thiaminolyticus and P. apiarius conferred high-level vancomycin resistance (MIC > or = 125 mg/L) in E. faecalis JH2-2. In contrast, cloning of the vanHAX cluster from A. coloradensis did not result in a significant increase of vancomycin resistance (MIC = 0.7 mg/L). Resistance to vancomycin was not observed after cloning the complete vanA(PT) operon from P. thiaminolyticus (MIC = 2 mg/L), but this recombinant rapidly adapted to high concentrations of vancomycin (MIC = 500 mg/L) following exposure to sub-lethal concentrations of this antibiotic. The results showed that vanA(PT) in P. thiaminolyticus is a possible ancestor of vanA-mediated glycopeptide resistance in enterococci. Experimental evidence supported the hypothesis that enterococci did not acquire glycopeptide resistance directly from glycopeptide-producing organisms such as A. coloradensis.

Comparison of Six Generic Vancomycin Products for Treatment of Methicillin-Resistant Staphylococcus aureus Experimental Endocarditis in Rabbits

PubMed Central

Tattevin, P.; Saleh-Mghir, A.; Davido, B.; Ghout, I.; Massias, L.; Garcia de la Maria, C.; Miró, J. M.; Perronne, C.; Laurent, F.

2013-01-01

Concerns have recently emerged about the potency and the quality of generic vancomycin (VAN) products approved for use in humans, based on experiments in a neutropenic mouse thigh infection model. However, other animal models may be more appropriate to decipher the bactericidal activities of VAN generics in vivo and to predict their efficacy in humans. We aimed to compare the bactericidal activities of six generic VAN products currently used in France (Mylan and Sandoz), Spain (Hospira), Switzerland (Teva), and the United States (Akorn-Strides and American Pharmaceutical Products [APP]) in a rabbit model of aortic valve endocarditis induced by 8 × 107 CFU of methicillin-resistant Staphylococcus aureus (MRSA) strain COL (VAN MIC, 1.5 μg/ml). In vitro, there were no significant differences in the time-kill curve studies performed with the six generic VAN products. Ten rabbits in each group were treated with intravenous (i.v.) VAN, 60 mg/kg of body weight twice a day (b.i.d.) for 4 days. Mean peak serum VAN levels, measured 45 min after the last injection, ranged from 35.5 (APP) to 45.9 μg/ml (Teva). Mean trough serum VAN levels, measured 12 h after the last injection, ranged from 2.3 (Hospira) to 9.2 (APP) μg/ml. All generic VAN products were superior to controls (no treatment) in terms of residual organisms in vegetations (P < 0.02 for each comparison) and in the spleen (P < 0.005 for each comparison). Pairwise comparisons of generic VAN products found no significant differences. In conclusion, a stringent MRSA endocarditis model found no significant differences in the bactericidal activities of six generic VAN products currently used in Europe and America. PMID:23254435

Clinical, pathological and functional characterization of riboflavin-responsive neuropathy

PubMed Central

Manole, Andreea; Jaunmuktane, Zane; Hargreaves, Iain; Ludtmann, Marthe H R; Salpietro, Vincenzo; Bello, Oscar D; Pope, Simon; Pandraud, Amelie; Horga, Alejandro; Scalco, Renata S; Li, Abi; Ashokkumar, Balasubramaniem; Lourenço, Charles M; Heales, Simon; Horvath, Rita; Chinnery, Patrick F; Toro, Camilo; Singleton, Andrew B; Jacques, Thomas S; Abramov, Andrey Y; Muntoni, Francesco; Hanna, Michael G; Reilly, Mary M; Revesz, Tamas; Kullmann, Dimitri M

2017-01-01

Abstract Brown-Vialetto-Van Laere syndrome represents a phenotypic spectrum of motor, sensory, and cranial nerve neuropathy, often with ataxia, optic atrophy and respiratory problems leading to ventilator-dependence. Loss-of-function mutations in two riboflavin transporter genes, SLC52A2 and SLC52A3, have recently been linked to Brown-Vialetto-Van Laere syndrome. However, the genetic frequency, neuropathology and downstream consequences of riboflavin transporter mutations are unclear. By screening a large cohort of 132 patients with early-onset severe sensory, motor and cranial nerve neuropathy we confirmed the strong genetic link between riboflavin transporter mutations and Brown-Vialetto-Van Laere syndrome, identifying 22 pathogenic mutations in SLC52A2 and SLC52A3, 14 of which were novel. Brain and spinal cord neuropathological examination of two cases with SLC52A3 mutations showed classical symmetrical brainstem lesions resembling pathology seen in mitochondrial disease, including severe neuronal loss in the lower cranial nerve nuclei, anterior horns and corresponding nerves, atrophy of the spinothalamic and spinocerebellar tracts and posterior column–medial lemniscus pathways. Mitochondrial dysfunction has previously been implicated in an array of neurodegenerative disorders. Since riboflavin metabolites are critical components of the mitochondrial electron transport chain, we hypothesized that reduced riboflavin transport would result in impaired mitochondrial activity, and confirmed this using in vitro and in vivo models. Electron transport chain complex I and complex II activity were decreased in SLC52A2 patient fibroblasts, while global knockdown of the single Drosophila melanogaster riboflavin transporter homologue revealed reduced levels of riboflavin, downstream metabolites, and electron transport chain complex I activity. This in turn led to abnormal mitochondrial membrane potential, respiratory chain activity and morphology. Riboflavin transporter knockdown in Drosophila also resulted in severely impaired locomotor activity and reduced lifespan, mirroring patient pathology, and these phenotypes could be partially rescued using a novel esterified derivative of riboflavin. Our findings expand the genetic, clinical and neuropathological features of Brown-Vialetto-Van Laere syndrome, implicate mitochondrial dysfunction as a downstream consequence of riboflavin transporter gene defects, and validate riboflavin esters as a potential therapeutic strategy. PMID:29053833

Clinical, pathological and functional characterization of riboflavin-responsive neuropathy.

PubMed

Manole, Andreea; Jaunmuktane, Zane; Hargreaves, Iain; Ludtmann, Marthe H R; Salpietro, Vincenzo; Bello, Oscar D; Pope, Simon; Pandraud, Amelie; Horga, Alejandro; Scalco, Renata S; Li, Abi; Ashokkumar, Balasubramaniem; Lourenço, Charles M; Heales, Simon; Horvath, Rita; Chinnery, Patrick F; Toro, Camilo; Singleton, Andrew B; Jacques, Thomas S; Abramov, Andrey Y; Muntoni, Francesco; Hanna, Michael G; Reilly, Mary M; Revesz, Tamas; Kullmann, Dimitri M; Jepson, James E C; Houlden, Henry

2017-11-01

Brown-Vialetto-Van Laere syndrome represents a phenotypic spectrum of motor, sensory, and cranial nerve neuropathy, often with ataxia, optic atrophy and respiratory problems leading to ventilator-dependence. Loss-of-function mutations in two riboflavin transporter genes, SLC52A2 and SLC52A3, have recently been linked to Brown-Vialetto-Van Laere syndrome. However, the genetic frequency, neuropathology and downstream consequences of riboflavin transporter mutations are unclear. By screening a large cohort of 132 patients with early-onset severe sensory, motor and cranial nerve neuropathy we confirmed the strong genetic link between riboflavin transporter mutations and Brown-Vialetto-Van Laere syndrome, identifying 22 pathogenic mutations in SLC52A2 and SLC52A3, 14 of which were novel. Brain and spinal cord neuropathological examination of two cases with SLC52A3 mutations showed classical symmetrical brainstem lesions resembling pathology seen in mitochondrial disease, including severe neuronal loss in the lower cranial nerve nuclei, anterior horns and corresponding nerves, atrophy of the spinothalamic and spinocerebellar tracts and posterior column-medial lemniscus pathways. Mitochondrial dysfunction has previously been implicated in an array of neurodegenerative disorders. Since riboflavin metabolites are critical components of the mitochondrial electron transport chain, we hypothesized that reduced riboflavin transport would result in impaired mitochondrial activity, and confirmed this using in vitro and in vivo models. Electron transport chain complex I and complex II activity were decreased in SLC52A2 patient fibroblasts, while global knockdown of the single Drosophila melanogaster riboflavin transporter homologue revealed reduced levels of riboflavin, downstream metabolites, and electron transport chain complex I activity. This in turn led to abnormal mitochondrial membrane potential, respiratory chain activity and morphology. Riboflavin transporter knockdown in Drosophila also resulted in severely impaired locomotor activity and reduced lifespan, mirroring patient pathology, and these phenotypes could be partially rescued using a novel esterified derivative of riboflavin. Our findings expand the genetic, clinical and neuropathological features of Brown-Vialetto-Van Laere syndrome, implicate mitochondrial dysfunction as a downstream consequence of riboflavin transporter gene defects, and validate riboflavin esters as a potential therapeutic strategy. © The Author (2017). Published by Oxford University Press on behalf of the Guarantors of Brain.

Critical behavior and microscopic structure of charged AdS black holes via an alternative phase space

NASA Astrophysics Data System (ADS)

Dehyadegari, Amin; Sheykhi, Ahmad; Montakhab, Afshin

2017-05-01

It has been argued that charged Anti-de Sitter (AdS) black holes have similar thermodynamic behavior as the Van der Waals fluid system, provided one treats the cosmological constant as a thermodynamic variable (pressure) in an extended phase space. In this paper, we disclose the deep connection between charged AdS black holes and Van der Waals fluid system from an alternative point of view. We consider the mass of an AdS black hole as a function of square of the charge Q2 instead of the standard Q, i.e. M = M (S ,Q2 , P). We first justify such a change of view mathematically and then ask if a phase transition can occur as a function of Q2 for fixed P. Therefore, we write the equation of state as Q2 =Q2 (T , Ψ) where Ψ (conjugate of Q2) is the inverse of the specific volume, Ψ = 1 / v. This allows us to complete the analogy of charged AdS black holes with Van der Waals fluid system and derive the phase transition as well as critical exponents of the system. We identify a thermodynamic instability in this new picture with real analogy to Van der Waals fluid with physically relevant Maxwell construction. We therefore study the critical behavior of isotherms in Q2- Ψ diagram and deduce all the critical exponents of the system and determine that the system exhibits a small-large black hole phase transition at the critical point (Tc , Qc2 ,Ψc). This alternative view is important as one can imagine such a change for a given single black hole i.e. acquiring charge which induces the phase transition. Finally, we disclose the microscopic properties of charged AdS black holes by using thermodynamic geometry. Interestingly, we find that scalar curvature has a gap between small and large black holes, and this gap becomes exceedingly large as one moves away from the critical point along the transition line. Therefore, we are able to attribute the sudden enlargement of the black hole to the strong repulsive nature of the internal constituents at the phase transition.

New taxa, including three new genera show uniqueness of Neotropical Nepticulidae (Lepidoptera)

PubMed Central

van Nieukerken, Erik J.; Doorenweerd, Camiel; Nishida, Kenji; Snyers, Chris

2016-01-01

Abstract After finding distinct clades in a molecular phylogeny for Nepticulidae that could not be placed in any known genera and discovering clear apomorphic characters that define these clades, as well as a number of Neotropical species that could be placed in known genera but were undescribed, three new genera and nine new species are here described from the Neotropics: Stigmella gallicola van Nieukerken & Nishida, sp. n. reared from galls on Hampea appendiculata (Malvaceae) in Costa Rica, representing the first example of a gall making Stigmella; Stigmella schinivora van Nieukerken, sp. n. reared from leafmines on Schinus terebinthifolia (Anacardiaceae) in Argentina, Misiones; Stigmella costaricensis van Nieukerken & Nishida, sp. n. and Stigmella intronia van Nieukerken & Nishida, sp. n. each from a single specimen collected the same night in Costa Rica, Parque Nacional Chirripó; Stigmella molinensis van Nieukerken & Snyers, sp. n. reared from leafmines on Salix humboldtiana, Peru, Lima, the first Neotropical species of the Stigmella salicis group sensu stricto; Ozadelpha van Nieukerken, gen. n. with type species Ozadelpha conostegiae van Nieukerken & Nishida, sp. n., reared from leafmines on Conostegia oerstediana (Melastomataceae) from Costa Rica; Neotrifurcula van Nieukerken, gen. n. with type species Neotrifurcula gielisorum van Nieukerken, sp. n. from Chile; Hesperolyra van Nieukerken, gen. n.. with type species Fomoria diskusi Puplesis & Robinson, 2000; Hesperolyra saopaulensis van Nieukerken, sp. n., reared from an unidentified Myrtaceae, Sao Paulo, Brasil; and Acalyptris janzeni van Nieukerken & Nishida, sp. n. from Costa Rica, Guanacaste. Five new combinations are made: Ozadelpha ovata (Puplesis & Robinson, 2000), comb. n. and Ozadelpha guajavae (Puplesis & Diškus, 2002), comb. n., Hesperolyra diskusi (Puplesis & Robinson, 2000), comb. n., Hesperolyra molybditis (Zeller, 1877), comb. n. and Hesperolyra repanda (Puplesis & Diškus, 2002), comb. n. Three specimens are briefly described, but left unnamed: Ozadelpha specimen EvN4680, Neotrifurcula specimen EvN4504 and Neotrifurcula specimen RH2. PMID:27917037

Vancomycin resistant Enterococcus spp. from crows and their environment in metropolitan Washington State, USA: Is there a correlation between VRE positive crows and the environment?

PubMed

Roberts, Marilyn C; No, David B; Marzluff, John M; Delap, Jack H; Turner, Robert

2016-10-15

Vancomycin-resistant enterococci [VRE] have been isolated from municipal, hospital and agricultural wastewater, recreational beaches, wild animals, birds and food animals around the world. In this study, American crows (Corvus brachyrhynchos) from sewage treatment plants (WWTP), dairy farms, and a large roost in a restored wetland with corresponding environmental samples were cultured for VRE. A total of 245 samples [156 crows, 89 environmental] were collected and screened for acquired vanA, vanB and/or intrinsic vanC1 genes. Samples were enriched overnight in BHI supplemented with 20μg/mL aztreonam, 4μg/mL vancomycin and plated on m-Enterococcus agar media supplemented with 6μg/mL vancomycin. Selected colonies were grown on BHI media supplemented with 18μg/mL vancomycin. Of these, 24.5% of the crow and 55% the environmental/cow samples were VRE positive as defined by Enterococcus spp. able to grow on media supplemented with 18μg/mL vancomycin. A total of 122 VRE isolates, 43 crow and 79 environmental isolates were screened, identified to species level using 16S sequencing and further characterized. Four vanA E. faecium and multiple vanC1 E. gallinarum were identified from crows isolated from three sites. E. faecium vanA and E. gallinarum vanC1 along with other Enterococcus spp. carrying vanA, vanB, vanC1 were isolated from three environments. All enterococci were multidrug resistant. Crows were more likely to carry vanA E. faecium than either the cow feces or wetland waters/soils. Comparing E. gallinarum vanC1 from crows and their environment would be useful in determining whether crows share VRE strains with their environment. Copyright © 2016 Elsevier B.V. All rights reserved.

High quality NMR structures: a new force field with implicit water and membrane solvation for Xplor-NIH.

PubMed

Tian, Ye; Schwieters, Charles D; Opella, Stanley J; Marassi, Francesca M

2017-01-01

Structure determination of proteins by NMR is unique in its ability to measure restraints, very accurately, in environments and under conditions that closely mimic those encountered in vivo. For example, advances in solid-state NMR methods enable structure determination of membrane proteins in detergent-free lipid bilayers, and of large soluble proteins prepared by sedimentation, while parallel advances in solution NMR methods and optimization of detergent-free lipid nanodiscs are rapidly pushing the envelope of the size limit for both soluble and membrane proteins. These experimental advantages, however, are partially squandered during structure calculation, because the commonly used force fields are purely repulsive and neglect solvation, Van der Waals forces and electrostatic energy. Here we describe a new force field, and updated energy functions, for protein structure calculations with EEFx implicit solvation, electrostatics, and Van der Waals Lennard-Jones forces, in the widely used program Xplor-NIH. The new force field is based primarily on CHARMM22, facilitating calculations with a wider range of biomolecules. The new EEFx energy function has been rewritten to enable OpenMP parallelism, and optimized to enhance computation efficiency. It implements solvation, electrostatics, and Van der Waals energy terms together, thus ensuring more consistent and efficient computation of the complete nonbonded energy lists. Updates in the related python module allow detailed analysis of the interaction energies and associated parameters. The new force field and energy function work with both soluble proteins and membrane proteins, including those with cofactors or engineered tags, and are very effective in situations where there are sparse experimental restraints. Results obtained for NMR-restrained calculations with a set of five soluble proteins and five membrane proteins show that structures calculated with EEFx have significant improvements in accuracy, precision, and conformation, and that structure refinement can be obtained by short relaxation with EEFx to obtain improvements in these key metrics. These developments broaden the range of biomolecular structures that can be calculated with high fidelity from NMR restraints.