Improved two-temperature model including electron density of states effects for Au during femtosecond laser pulses

NASA Astrophysics Data System (ADS)

Fang, Ranran; Wei, Hua; Li, Zhihua; Zhang, Duanming

2012-01-01

The electron temperature dependences of the electron-phonon coupling factor and electron heat capacity based on the electron density of states are investigated for precious metal Au under femtosecond laser irradiation. The thermal excitation of d band electrons is found to result in large deviations from the commonly used approximations of linear temperature dependence of the electron heat capacity, and the constant electron-phonon coupling factor. Results of the simulations performed with the two-temperature model demonstrate that the electron-phonon relaxation time becomes short for high fluence laser for Au. The satisfactory agreement between our numerical results and experimental data of threshold fluence indicates that the electron temperature dependence of the thermophysical parameters accounting for the thermal excitation of d band electrons should not be neglected under the condition that electron temperature is higher than 10 4 K.

Temperature dependence of (+)-catechin pyran ring proton coupling constants as measured by NMR and modeled using GMMX search methodology

Treesearch

Fred L. Tobiason; Stephen S. Kelley; M. Mark Midland; Richard W. Hemingway

1997-01-01

The pyran ring proton coupling constants for (+)-catechin have been experimentally determined in deuterated methanol over a temperature range of 213 K to 313 K. The experimental coupling constants were simulated to 0.04 Hz on the average at a 90 percent confidence limit using a LAOCOON method. The temperature dependence of the coupling constants was reproduced from the...

Warm ''pasta'' phase in the Thomas-Fermi approximation

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

Avancini, Sidney S.; Menezes, Debora P.; Chiacchiera, Silvia

In the present article, the 'pasta' phase is studied at finite temperatures within a Thomas-Fermi (TF) approach. Relativistic mean-field models, both with constant and density-dependent couplings, are used to describe this frustrated system. We compare the present results with previous ones obtained within a phase-coexistence description and conclude that the TF approximation gives rise to a richer inner ''pasta'' phase structure and the homogeneous matter appears at higher densities. Finally, the transition density calculated within TF is compared with the results for this quantity obtained with other methods.

Collision cross sections of N2 by H+ impact at keV energies within time-dependent density-functional theory

NASA Astrophysics Data System (ADS)

Yu, W.; Gao, C.-Z.; Zhang, Y.; Zhang, F. S.; Hutton, R.; Zou, Y.; Wei, B.

2018-03-01

We calculate electron capture and ionization cross sections of N2 impacted by the H+ projectile at keV energies. To this end, we employ the time-dependent density-functional theory coupled nonadiabatically to molecular dynamics. To avoid the explicit treatment of the complex density matrix in the calculation of cross sections, we propose an approximate method based on the assumption of constant ionization rate over the period of the projectile passing the absorbing boundary. Our results agree reasonably well with experimental data and semi-empirical results within the measurement uncertainties in the considered energy range. The discrepancies are mainly attributed to the inadequate description of exchange-correlation functional and the crude approximation for constant ionization rate. Although the present approach does not predict the experiments quantitatively for collision energies below 10 keV, it is still helpful to calculate total cross sections of ion-molecule collisions within a certain energy range.

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

San Fabián, J.; Omar, S.; García de la Vega, J. M., E-mail: garcia.delavega@uam.es

The effect of a fraction of Hartree-Fock exchange on the calculated spin-spin coupling constants involving fluorine through a hydrogen bond is analyzed in detail. Coupling constants calculated using wavefunction methods are revisited in order to get high-level calculations using the same basis set. Accurate MCSCF results are obtained using an additive approach. These constants and their contributions are used as a reference for density functional calculations. Within the density functional theory, the Hartree-Fock exchange functional is split in short- and long-range using a modified version of the Coulomb-attenuating method with the SLYP functional as well as with the original B3LYP.more » Results support the difficulties for calculating hydrogen bond coupling constants using density functional methods when fluorine nuclei are involved. Coupling constants are very sensitive to the Hartree-Fock exchange and it seems that, contrary to other properties, it is important to include this exchange for short-range interactions. Best functionals are tested in two different groups of complexes: those related with anionic clusters of type [F(HF){sub n}]{sup −} and those formed by difluoroacetylene and either one or two hydrogen fluoride molecules.« less

Analytical solution of the Poisson-Nernst-Planck equations for an electrochemical system close to electroneutrality

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

Pabst, M., E-mail: M.Pabst@fz-juelich.de

2014-06-14

Single charge densities and the potential are used to describe models of electrochemical systems. These quantities can be calculated by solving a system of time dependent nonlinear coupled partial differential equations, the Poisson-Nernst-Planck equations. Assuming small deviations from the electroneutral equilibrium, the linearized and decoupled equations are solved for a radial symmetric geometry, which represents the interface between a cell and a sensor device. The densities and the potential are expressed by Fourier-Bessels series. The system considered has a ratio between the Debye-length and its geometric dimension on the order of 10{sup −4} so the Fourier-Bessel series can be approximatedmore » by elementary functions. The time development of the system is characterized by two time constants, τ{sub c} and τ{sub g}. The constant τ{sub c} describes the approach to the stationary state of the total charge and the potential. τ{sub c} is several orders of magnitude smaller than the geometry-dependent constant τ{sub g}, which is on the order of 10 ms characterizing the transition to the stationary state of the single ion densities.« less

MSW-resonant fermion mixing during reheating

NASA Astrophysics Data System (ADS)

Kanai, Tsuneto; Tsujikawa, Shinji

2003-10-01

We study the dynamics of reheating in which an inflaton field couples two flavor fermions through Yukawa-couplings. When two fermions have a mixing term with a constant coupling, we show that the Mikheyev-Smirnov-Wolfenstein (MSW)-type resonance emerges due to a time-dependent background in addition to the standard fermion creation via parametric resonance. This MSW resonance not only alters the number densities of fermions generated by a preheating process but also can lead to the larger energy transfer from the inflaton to fermions. Our mechanism can provide additional source terms for the creation of superheavy fermions which may be relevant for the leptogenesis scenario.

Characterization of hot dense plasma with plasma parameters

NASA Astrophysics Data System (ADS)

Singh, Narendra; Goyal, Arun; Chaurasia, S.

2018-05-01

Characterization of hot dense plasma (HDP) with its parameters temperature, electron density, skin depth, plasma frequency is demonstrated in this work. The dependence of HDP parameters on temperature and electron density is discussed. The ratio of the intensities of spectral lines within HDP is calculated as a function of electron temperature. The condition of weakly coupled for HDP is verified by calculating coupling constant. Additionally, atomic data such as transition wavelength, excitation energies, line strength, etc. are obtained for Be-like ions on the basis of MCDHF method. In atomic data calculations configuration interaction and relativistic effects QED and Breit corrections are newly included for HDP characterization and this is first result of HDP parameters from extreme ultraviolet (EUV) radiations.

Calibration of the fine-structure constant of graphene by time-dependent density-functional theory

NASA Astrophysics Data System (ADS)

Sindona, A.; Pisarra, M.; Vacacela Gomez, C.; Riccardi, P.; Falcone, G.; Bellucci, S.

2017-11-01

One of the amazing properties of graphene is the ultrarelativistic behavior of its loosely bound electrons, mimicking massless fermions that move with a constant velocity, inversely proportional to a fine-structure constant αg of the order of unity. The effective interaction between these quasiparticles is, however, better controlled by the coupling parameter αg*=αg/ɛ , which accounts for the dynamic screening due to the complex permittivity ɛ of the many-valence electron system. This concept was introduced in a couple of previous studies [Reed et al., Science 330, 805 (2010) and Gan et al., Phys. Rev. B 93, 195150 (2016)], where inelastic x-ray scattering measurements on crystal graphite were converted into an experimentally derived form of αg* for graphene, over an energy-momentum region on the eV Å -1 scale. Here, an accurate theoretical framework is provided for αg*, using time-dependent density-functional theory in the random-phase approximation, with a cutoff in the interaction between excited electrons in graphene, which translates to an effective interlayer interaction in graphite. The predictions of the approach are in excellent agreement with the above-mentioned measurements, suggesting a calibration method to substantially improve the experimental derivation of αg*, which tends to a static limiting value of ˜0.14 . Thus, the ab initio calibration procedure outlined demonstrates the accuracy of perturbation expansion treatments for the two-dimensional gas of massless Dirac fermions in graphene, in parallel with quantum electrodynamics.

Accelerating universe with time variation of G and Λ

NASA Astrophysics Data System (ADS)

Darabi, F.

2012-03-01

We study a gravitational model in which scale transformations play the key role in obtaining dynamical G and Λ. We take a non-scale invariant gravitational action with a cosmological constant and a gravitational coupling constant. Then, by a scale transformation, through a dilaton field, we obtain a new action containing cosmological and gravitational coupling terms which are dynamically dependent on the dilaton field with Higgs type potential. The vacuum expectation value of this dilaton field, through spontaneous symmetry breaking on the basis of anthropic principle, determines the time variations of G and Λ. The relevance of these time variations to the current acceleration of the universe, coincidence problem, Mach's cosmological coincidence and those problems of standard cosmology addressed by inflationary models, are discussed. The current acceleration of the universe is shown to be a result of phase transition from radiation toward matter dominated eras. No real coincidence problem between matter and vacuum energy densities exists in this model and this apparent coincidence together with Mach's cosmological coincidence are shown to be simple consequences of a new kind of scale factor dependence of the energy momentum density as ρ˜ a -4. This model also provides the possibility for a super fast expansion of the scale factor at very early universe by introducing exotic type matter like cosmic strings.

Connection formulas for thermal density functional theory

DOE PAGES

Pribram-Jones, A.; Burke, K.

2016-05-23

We show that the adiabatic connection formula of ground-state density functional theory relates the correlation energy to a coupling-constant integral over a purely potential contribution, and is widely used to understand and improve approximations. The corresponding formula for thermal density functional theory is cast as an integral over temperatures instead, ranging upward from the system's physical temperature. We also show how to relate different correlation components to each other, either in terms of temperature or coupling-constant integrations. Lastly, we illustrate our results on the uniform electron gas.

New Quantum Diffusion Monte Carlo Method for strong field time dependent problems

NASA Astrophysics Data System (ADS)

Kalinski, Matt

2017-04-01

We have recently formulated the Quantum Diffusion Quantum Monte Carlo (QDMC) method for the solution of the time-dependent Schrödinger equation when it is equivalent to the reaction-diffusion system coupled by the highly nonlinear potentials of the type of Shay. Here we formulate a new Time Dependent QDMC method free of the nonlinearities described by the constant stochastic process of the coupled diffusion with transmutation. As before two kinds of diffusing particles (color walkers) are considered but which can further also transmute one into the other. Each of the species undergoes the hypothetical Einstein random walk progression with transmutation. The progressed particles transmute into the particles of the other kind before contributing to or annihilating the other particles density. This fully emulates the Time Dependent Schrödinger equation for any number of quantum particles. The negative sign of the real and the imaginary parts of the wave function is handled by the ``spinor'' densities carrying the sign as the degree of freedom. We apply the method for the exact time-dependent observation of our discovered two-electron Langmuir configurations in the magnetic and circularly polarized fields.

Vicinal 1H-1H NMR coupling constants from density functional theory as reliable tools for stereochemical analysis of highly flexible multichiral center molecules.

PubMed

López-Vallejo, Fabian; Fragoso-Serrano, Mabel; Suárez-Ortiz, Gloria Alejandra; Hernández-Rojas, Adriana C; Cerda-García-Rojas, Carlos M; Pereda-Miranda, Rogelio

2011-08-05

A protocol for stereochemical analysis, based on the systematic comparison between theoretical and experimental vicinal (1)H-(1)H NMR coupling constants, was developed and applied to a series of flexible compounds (1-8) derived from the 6-heptenyl-5,6-dihydro-2H-pyran-2-one framework. The method included a broad conformational search, followed by geometry optimization at the DFT B3LYP/DGDZVP level, calculation of the vibrational frequencies, thermochemical parameters, magnetic shielding tensors, and the total NMR spin-spin coupling constants. Three scaling factors, depending on the carbon atom hybridizations, were found for the (1)H-C-C-(1)H vicinal coupling constants: f((sp3)-(sp3)) = 0.910, f((sp3)-(sp2)) = 0.929, and f((sp2)-(sp2))= 0.977. A remarkable correlation between the theoretical (J(pre)) and experimental (1)H-(1)H NMR (J(exp)) coupling constants for spicigerolide (1), a cytotoxic natural product, and some of its synthetic stereoisomers (2-4) demonstrated the predictive value of this approach for the stereochemical assignment of highly flexible compounds containing multiple chiral centers. The stereochemistry of two natural 6-heptenyl-5,6-dihydro-2H-pyran-2-ones (14 and 15) containing diverse functional groups in the heptenyl side chain was also analyzed by application of this combined theoretical and experimental approach, confirming its reliability. Additionally, a geometrical analysis for the conformations of 1-8 revealed that weak hydrogen bonds substantially guide the conformational behavior of the tetraacyloxy-6-heptenyl-2H-pyran-2-ones.

Communication: Spin densities within a unitary group based spin-adapted open-shell coupled-cluster theory: Analytic evaluation of isotropic hyperfine-coupling constants for the combinatoric open-shell coupled-cluster scheme

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

Datta, Dipayan, E-mail: datta.dipayan@gmail.com; Gauss, Jürgen, E-mail: gauss@uni-mainz.de

We report analytical calculations of isotropic hyperfine-coupling constants in radicals using a spin-adapted open-shell coupled-cluster theory, namely, the unitary group based combinatoric open-shell coupled-cluster (COSCC) approach within the singles and doubles approximation. A scheme for the evaluation of the one-particle spin-density matrix required in these calculations is outlined within the spin-free formulation of the COSCC approach. In this scheme, the one-particle spin-density matrix for an open-shell state with spin S and M{sub S} = + S is expressed in terms of the one- and two-particle spin-free (charge) density matrices obtained from the Lagrangian formulation that is used for calculating themore » analytic first derivatives of the energy. Benchmark calculations are presented for NO, NCO, CH{sub 2}CN, and two conjugated π-radicals, viz., allyl and 1-pyrrolyl in order to demonstrate the performance of the proposed scheme.« less

Investigation of two- and three-bond carbon-hydrogen coupling constants in cinnamic acid based compounds.

PubMed

Pierens, Gregory K; Venkatachalam, Taracad K; Reutens, David C

2016-12-01

Two- and three-bond coupling constants ( 2 J HC and 3 J HC ) were determined for a series of 12 substituted cinnamic acids using a selective 2D inphase/antiphase (IPAP)-single quantum multiple bond correlation (HSQMBC) and 1D proton coupled 13 C NMR experiments. The coupling constants from two methods were compared and found to give very similar values. The results showed coupling constant values ranging from 1.7 to 9.7 Hz and 1.0 to 9.6 Hz for the IPAP-HSQMBC and the direct 13 C NMR experiments, respectively. The experimental values of the coupling constants were compared with discrete density functional theory (DFT) calculated values and were found to be in good agreement for the 3 J HC . However, the DFT method under estimated the 2 J HC coupling constants. Knowing the limitations of the measurement and calculation of these multibond coupling constants will add confidence to the assignment of conformation or stereochemical aspects of complex molecules like natural products. Copyright © 2016 John Wiley & Sons, Ltd. Copyright © 2016 John Wiley & Sons, Ltd.

Coupling time constants of striated and copper-plated coated conductors and the potential of striation to reduce shielding-current-induced fields in pancake coils

NASA Astrophysics Data System (ADS)

Amemiya, Naoyuki; Tominaga, Naoki; Toyomoto, Ryuki; Nishimoto, Takuma; Sogabe, Yusuke; Yamano, Satoshi; Sakamoto, Hisaki

2018-07-01

The shielding-current-induced field is a serious concern for the applications of coated conductors to magnets. The striation of the coated conductor is one of the countermeasures, but it is effective only after the decay of the coupling current, which is characterised with the coupling time constant. In a non-twisted striated coated conductor, the coupling time constant is determined primarily by its length and the transverse resistance between superconductor filaments, because the coupling current could flow along its entire length. We measured and numerically calculated the frequency dependences of magnetisation losses in striated and copper-plated coated conductors with various lengths and their stacks at 77 K and determined their coupling time constants. Stacked conductors simulate the turns of a conductor wound into a pancake coil. Coupling time constants are proportional to the square of the conductor length. Stacking striated coated conductors increases the coupling time constants because the coupling currents in stacked conductors are coupled to one another magnetically to increase the mutual inductances for the coupling current paths. We carried out the numerical electromagnetic field analysis of conductors wound into pancake coils and determined their coupling time constants. They can be explained by the length dependence and mutual coupling effect observed in stacked straight conductors. Even in pancake coils with practical numbers of turns, i.e. conductor lengths, the striation is effective to reduce the shielding-current-induced fields for some dc applications.

Theoretical Discussion of Electron Transport Rate Constant at TCNQ / Ge and TiO2 System

NASA Astrophysics Data System (ADS)

Al-agealy, Hadi J. M.; Alshafaay, B.; Hassooni, Mohsin A.; Ashwiekh, Ahmed M.; Sadoon, Abbas K.; Majeed, Raad H.; Ghadhban, Rawnaq Q.; Mahdi, Shatha H.

2018-05-01

We have been studying and estimation the electronic transport constant at TCNQ / Ge and Tio2 interface by means of tunneling potential (TP), transport energy reorientation (TER), driving transition energy DTE and coupling coefficient constant. A simple quantum model for the transition processes was adapted to estimation and analysis depending on the quantum state for donor state |α D > and acceptor stated |α A > and assuming continuum levels of the system. Evaluation results were performed for the surfaces of Ge and Tio2 as best as for multilayer TCNQ. The results show an electronic transfer feature for electronic TCNQ density of states and a semiconductor behavior. The electronic rate constant result for both systems shows a good tool to election system in applied devices. All these results indicate the

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

Pribram-Jones, A.; Burke, K.

We show that the adiabatic connection formula of ground-state density functional theory relates the correlation energy to a coupling-constant integral over a purely potential contribution, and is widely used to understand and improve approximations. The corresponding formula for thermal density functional theory is cast as an integral over temperatures instead, ranging upward from the system's physical temperature. We also show how to relate different correlation components to each other, either in terms of temperature or coupling-constant integrations. Lastly, we illustrate our results on the uniform electron gas.

Nodeless vibrational amplitudes and quantum nonadiabatic dynamics in the nested funnel for a pseudo Jahn-Teller molecule or homodimer

NASA Astrophysics Data System (ADS)

Peters, William K.; Tiwari, Vivek; Jonas, David M.

2017-11-01

The nonadiabatic states and dynamics are investigated for a linear vibronic coupling Hamiltonian with a static electronic splitting and weak off-diagonal Jahn-Teller coupling through a single vibration with a vibrational-electronic resonance. With a transformation of the electronic basis, this Hamiltonian is also applicable to the anti-correlated vibration in a symmetric homodimer with marginally strong constant off-diagonal coupling, where the non-adiabatic states and dynamics model electronic excitation energy transfer or self-exchange electron transfer. For parameters modeling a free-base naphthalocyanine, the nonadiabatic couplings are deeply quantum mechanical and depend on wavepacket width; scalar couplings are as important as the derivative couplings that are usually interpreted to depend on vibrational velocity in semiclassical curve crossing or surface hopping theories. A colored visualization scheme that fully characterizes the non-adiabatic states using the exact factorization is developed. The nonadiabatic states in this nested funnel have nodeless vibrational factors with strongly avoided zeroes in their vibrational probability densities. Vibronic dynamics are visualized through the vibrational coordinate dependent density of the time-dependent dipole moment in free induction decay. Vibrational motion is amplified by the nonadiabatic couplings, with asymmetric and anisotropic motions that depend upon the excitation polarization in the molecular frame and can be reversed by a change in polarization. This generates a vibrational quantum beat anisotropy in excess of 2/5. The amplitude of vibrational motion can be larger than that on the uncoupled potentials, and the electronic population transfer is maximized within one vibrational period. Most of these dynamics are missed by the adiabatic approximation, and some electronic and vibrational motions are completely suppressed by the Condon approximation of a coordinate-independent transition dipole between adiabatic states. For all initial conditions investigated, the initial nonadiabatic electronic motion is driven towards the lower adiabatic state, and criteria for this directed motion are discussed.

Nodeless vibrational amplitudes and quantum nonadiabatic dynamics in the nested funnel for a pseudo Jahn-Teller molecule or homodimer.

PubMed

Peters, William K; Tiwari, Vivek; Jonas, David M

2017-11-21

The nonadiabatic states and dynamics are investigated for a linear vibronic coupling Hamiltonian with a static electronic splitting and weak off-diagonal Jahn-Teller coupling through a single vibration with a vibrational-electronic resonance. With a transformation of the electronic basis, this Hamiltonian is also applicable to the anti-correlated vibration in a symmetric homodimer with marginally strong constant off-diagonal coupling, where the non-adiabatic states and dynamics model electronic excitation energy transfer or self-exchange electron transfer. For parameters modeling a free-base naphthalocyanine, the nonadiabatic couplings are deeply quantum mechanical and depend on wavepacket width; scalar couplings are as important as the derivative couplings that are usually interpreted to depend on vibrational velocity in semiclassical curve crossing or surface hopping theories. A colored visualization scheme that fully characterizes the non-adiabatic states using the exact factorization is developed. The nonadiabatic states in this nested funnel have nodeless vibrational factors with strongly avoided zeroes in their vibrational probability densities. Vibronic dynamics are visualized through the vibrational coordinate dependent density of the time-dependent dipole moment in free induction decay. Vibrational motion is amplified by the nonadiabatic couplings, with asymmetric and anisotropic motions that depend upon the excitation polarization in the molecular frame and can be reversed by a change in polarization. This generates a vibrational quantum beat anisotropy in excess of 2/5. The amplitude of vibrational motion can be larger than that on the uncoupled potentials, and the electronic population transfer is maximized within one vibrational period. Most of these dynamics are missed by the adiabatic approximation, and some electronic and vibrational motions are completely suppressed by the Condon approximation of a coordinate-independent transition dipole between adiabatic states. For all initial conditions investigated, the initial nonadiabatic electronic motion is driven towards the lower adiabatic state, and criteria for this directed motion are discussed.

Aspects of the color flavor locking phase of QCD in the Nambu Jona-Lasinio approximation

NASA Astrophysics Data System (ADS)

Casalbuoni, R.; Gatto, R.; Nardulli, G.; Ruggieri, M.

2003-08-01

We study two aspects of the color flavor locked phase of QCD in the Nambu Jona-Lasinio approximation. The first one is the issue of the dependence on μ of the ultraviolet cutoff in the gap equation, which is solved by allowing for a running coupling constant. The second one is the dependence of the gap on the strange quark mass; using high density effective theory we perform an expansion in the parameter (ms/μ)2 after checking that its numerical validity is already very good at first order.

SEAWAT Version 4: A Computer Program for Simulation of Multi-Species Solute and Heat Transport

USGS Publications Warehouse

Langevin, Christian D.; Thorne, Daniel T.; Dausman, Alyssa M.; Sukop, Michael C.; Guo, Weixing

2008-01-01

The SEAWAT program is a coupled version of MODFLOW and MT3DMS designed to simulate three-dimensional, variable-density, saturated ground-water flow. Flexible equations were added to the program to allow fluid density to be calculated as a function of one or more MT3DMS species. Fluid density may also be calculated as a function of fluid pressure. The effect of fluid viscosity variations on ground-water flow was included as an option. Fluid viscosity can be calculated as a function of one or more MT3DMS species, and the program includes additional functions for representing the dependence on temperature. Although MT3DMS and SEAWAT are not explicitly designed to simulate heat transport, temperature can be simulated as one of the species by entering appropriate transport coefficients. For example, the process of heat conduction is mathematically analogous to Fickian diffusion. Heat conduction can be represented in SEAWAT by assigning a thermal diffusivity for the temperature species (instead of a molecular diffusion coefficient for a solute species). Heat exchange with the solid matrix can be treated in a similar manner by using the mathematically equivalent process of solute sorption. By combining flexible equations for fluid density and viscosity with multi-species transport, SEAWAT Version 4 represents variable-density ground-water flow coupled with multi-species solute and heat transport. SEAWAT Version 4 is based on MODFLOW-2000 and MT3DMS and retains all of the functionality of SEAWAT-2000. SEAWAT Version 4 also supports new simulation options for coupling flow and transport, and for representing constant-head boundaries. In previous versions of SEAWAT, the flow equation was solved for every transport timestep, regardless of whether or not there was a large change in fluid density. A new option was implemented in SEAWAT Version 4 that allows users to control how often the flow field is updated. New options were also implemented for representing constant-head boundaries with the Time-Variant Constant-Head (CHD) Package. These options allow for increased flexibility when using CHD flow boundaries with the zero-dispersive flux solute boundaries implemented by MT3DMS at constant-head cells. This report contains revised input instructions for the MT3DMS Dispersion (DSP) Package, Variable-Density Flow (VDF) Package, Viscosity (VSC) Package, and CHD Package. The report concludes with seven cases of an example problem designed to highlight many of the new features.

Enhancement of piezoelectric constants induced by cation-substitution and two-dimensional strain effects on ZnO predicted by density functional perturbation theory

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

Nakamura, Kaoru, E-mail: n-kaoru@criepi.denken.or.jp; Higuchi, Sadao; Ohnuma, Toshiharu

2016-03-21

Using density functional perturbation theory, we investigated the effect of various substitutional dopant elements and in-plane strain on the piezoelectric properties of ZnO. The piezoelectric stress constant e{sub 33} of doped ZnO was found to depend on the formal charge of the substitutional dopant. By decomposing the piezoelectric stress constant e{sub 33} into the individual atomic contributions, the change in the piezoelectric properties was found to originate from a change in the coupling between the atomic displacement and the strain. Furthermore, we found that in-plane tensile strain along the a axis, which is specific to the thin film, can enhancemore » the piezoelectric constant of ZnO. A phase transition from wurtzite to h-BN-type structure was found to occur with increasing in-plane tensile. The piezoelectric strain constant d{sub 33} was predicted to reach ∼200 pC/N for 2.78 at. % V-substituted ZnO at 5.5% in-plane strain, just before the phase transition. These theoretical results suggest that the piezoelectric constant of ZnO can be enhanced by controlling the in-plane strain via selection of the substrate material and dopant element.« less

Atomistic simulation of CO2 solubility in poly(ethylene oxide) oligomers

NASA Astrophysics Data System (ADS)

Hong, Bingbing; Panagiotopoulos, Athanassios Z.

2014-06-01

We have performed atomistic molecular dynamics simulations coupled with thermodynamic integration to obtain the excess chemical potential and pressure-composition phase diagrams for CO2 in poly(ethylene oxide) oligomers. Poly(ethylene oxide) dimethyl ether, CH3O(CH2CH2O)nCH3 (PEO for short) is a widely applied physical solvent that forms the major organic constituent of a class of novel nanoparticle-based absorbents. Good predictions were obtained for pressure-composition-density relations for CO2 + PEO oligomers (2 ≤ n ≤ 12), using the Potoff force field for PEO [J. Chem. Phys. 136, 044514 (2012)] together with the TraPPE model for CO2 [AIChE J. 47, 1676 (2001)]. Water effects on Henry's constant of CO2 in PEO have also been investigated. Addition of modest amounts of water in PEO produces a relatively small increase in Henry's constant. Dependence of the calculated Henry's constant on the weight percentage of water falls on a temperature-dependent master curve, irrespective of PEO chain length.

Amide I vibrational circular dichroism of dipeptide: Conformation dependence and fragment analysis

NASA Astrophysics Data System (ADS)

Choi, Jun-Ho; Cho, Minhaeng

2004-03-01

The amide I vibrational circular dichroic response of alanine dipeptide analog (ADA) was theoretically investigated and the density functional theory calculation and fragment analysis results are presented. A variety of vibrational spectroscopic properties, local and normal mode frequencies, coupling constant, dipole, and rotational strengths, are calculated by varying two dihedral angles determining the three-dimensional ADA conformation. Considering two monopeptide fragments separately, we show that the amide I vibrational circular dichroism of the ADA can be quantitatively predicted. For several representative conformations of the model ADA, vibrational circular dichroism spectra are calculated by using both the density functional theory calculation and fragment analysis methods.

Experimental investigations of driving frequency effect in low-pressure capacitively coupled oxygen discharges

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

Liu, Jia; Liu, Yong-Xin; Liu, Gang-Hu

2015-04-14

The effect of driving frequency on the electron density is investigated in low-pressure capacitively coupled oxygen plasmas by utilizing a floating hairpin probe. The power absorbed by the plasma is investigated and it is found that the power lost in the matching network can reach 50% or higher under certain conditions. The effect of driving frequency on the electron density is studied from two aspects, i.e., constant absorbed power and electrode voltage. In the former case, the electron density increases with the driving frequency increasing from 13.56 to 40.68 MHz and slightly changes depending on the gas pressures with the frequencymore » further increasing to 100 MHz. In the latter case, the electron density rapidly increases when the driving frequency increases from 13.56 to 40.68 MHz, and then decreases with the frequency further increasing to 100 MHz. The electron series resonance is observed at 40.68 MHz and can be attributed to the higher electron density. And the standing wave effect also plays an important role in increasing electron density at 100 MHz and 2.6 Pa.« less

Theoretical prediction of nuclear magnetic shieldings and indirect spin-spin coupling constants in 1,1-, cis-, and trans-1,2-difluoroethylenes

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

Nozirov, Farhod, E-mail: teobaldk@gmail.com, E-mail: farhod.nozirov@gmail.com; Stachów, Michał, E-mail: michal.stachow@gmail.com; Kupka, Teobald, E-mail: teobaldk@gmail.com, E-mail: farhod.nozirov@gmail.com

2014-04-14

A theoretical prediction of nuclear magnetic shieldings and indirect spin-spin coupling constants in 1,1-, cis- and trans-1,2-difluoroethylenes is reported. The results obtained using density functional theory (DFT) combined with large basis sets and gauge-independent atomic orbital calculations were critically compared with experiment and conventional, higher level correlated electronic structure methods. Accurate structural, vibrational, and NMR parameters of difluoroethylenes were obtained using several density functionals combined with dedicated basis sets. B3LYP/6-311++G(3df,2pd) optimized structures of difluoroethylenes closely reproduced experimental geometries and earlier reported benchmark coupled cluster results, while BLYP/6-311++G(3df,2pd) produced accurate harmonic vibrational frequencies. The most accurate vibrations were obtained using B3LYP/6-311++G(3df,2pd)more » with correction for anharmonicity. Becke half and half (BHandH) density functional predicted more accurate {sup 19}F isotropic shieldings and van Voorhis and Scuseria's τ-dependent gradient-corrected correlation functional yielded better carbon shieldings than B3LYP. A surprisingly good performance of Hartree-Fock (HF) method in predicting nuclear shieldings in these molecules was observed. Inclusion of zero-point vibrational correction markedly improved agreement with experiment for nuclear shieldings calculated by HF, MP2, CCSD, and CCSD(T) methods but worsened the DFT results. The threefold improvement in accuracy when predicting {sup 2}J(FF) in 1,1-difluoroethylene for BHandH density functional compared to B3LYP was observed (the deviations from experiment were −46 vs. −115 Hz)« less

Indirect NMR spin-spin coupling constants in diatomic alkali halides

NASA Astrophysics Data System (ADS)

Jaszuński, Michał; Antušek, Andrej; Demissie, Taye B.; Komorovsky, Stanislav; Repisky, Michal; Ruud, Kenneth

2016-12-01

We report the Nuclear Magnetic Resonance (NMR) spin-spin coupling constants for diatomic alkali halides MX, where M = Li, Na, K, Rb, or Cs and X = F, Cl, Br, or I. The coupling constants are determined by supplementing the non-relativistic coupled-cluster singles-and-doubles (CCSD) values with relativistic corrections evaluated at the four-component density-functional theory (DFT) level. These corrections are calculated as the differences between relativistic and non-relativistic values determined using the PBE0 functional with 50% exact-exchange admixture. The total coupling constants obtained in this approach are in much better agreement with experiment than the standard relativistic DFT values with 25% exact-exchange, and are also noticeably better than the relativistic PBE0 results obtained with 50% exact-exchange. Further improvement is achieved by adding rovibrational corrections, estimated using literature data.

Performance of wave function and density functional methods for water hydrogen bond spin-spin coupling constants.

PubMed

García de la Vega, J M; Omar, S; San Fabián, J

2017-04-01

Spin-spin coupling constants in water monomer and dimer have been calculated using several wave function and density functional-based methods. CCSD, MCSCF, and SOPPA wave functions methods yield similar results, specially when an additive approach is used with the MCSCF. Several functionals have been used to analyze their performance with the Jacob's ladder and a set of functionals with different HF exchange were tested. Functionals with large HF exchange appropriately predict 1 J O H , 2 J H H and 2h J O O couplings, while 1h J O H is better calculated with functionals that include a reduced fraction of HF exchange. Accurate functionals for 1 J O H and 2 J H H have been tested in a tetramer water model. The hydrogen bond effects on these intramolecular couplings are additive when they are calculated by SOPPA(CCSD) wave function and DFT methods. Graphical Abstract Evaluation of the additive effect of the hydrogen bond on spin-spin coupling constants of water using WF and DFT methods.

Energy density in the Maxwell-Chern-Simons theory

NASA Astrophysics Data System (ADS)

Wesolowski, Denne; Hosotani, Yutaka; Chakravarty, Sumantra

1994-12-01

A two-dimensional nonrelativistic fermion system coupled to both electromagnetic gauge fields and Chern-Simons gauge fields is analyzed. Polarization tensors relevant in the quantum Hall effect and anyon superconductivity are obtained as simple closed integrals and are evaluated numerically for all momenta and frequencies. The correction to the energy density is evaluated in the random phase approximation (RPA) by summing an infinite series of ring diagrams. It is found that the correction has significant dependence on the particle number density. In the context of anyon superconductivity, the energy density relative to the mean field value is minimized at a hole concentration per lattice plaquette (0.05-0.06)(pca/ħ)2 where pc and a are the momentum cutoff and lattice constant, respectively. At the minimum the correction is about -5% to -25%, depending on the ratio 2mwc/p2c where wc is the frequency cutoff. In the Jain-Fradkin-Lopez picture of the fractional quantum Hall effect the RPA correction to the energy density is very large. It diverges logarithmically as the cutoff is removed, implying that corrections beyond RPA become important at large momentum and frequency.

Determination of mass density, dielectric, elastic, and piezoelectric constants of bulk GaN crystal.

PubMed

Soluch, Waldemar; Brzozowski, Ernest; Lysakowska, Magdalena; Sadura, Jolanta

2011-11-01

Mass density, dielectric, elastic, and piezoelectric constants of bulk GaN crystal were determined. Mass density was obtained from the measured ratio of mass to volume of a cuboid. The dielectric constants were determined from the measured capacitances of an interdigital transducer (IDT) deposited on a Z-cut plate and from a parallel plate capacitor fabricated from this plate. The elastic and piezoelectric constants were determined by comparing the measured and calculated SAW velocities and electromechanical coupling coefficients on the Z- and X-cut plates. The following new constants were obtained: mass density p = 5986 kg/m(3); relative dielectric constants (at constant strain S) ε(S)(11)/ε(0) = 8.6 and ε(S)(11)/ε(0) = 10.5, where ε(0) is a dielectric constant of free space; elastic constants (at constant electric field E) C(E)(11) = 349.7, C(E)(12) = 128.1, C(E)(13) = 129.4, C(E)(33) = 430.3, and C(E)(44) = 96.5 GPa; and piezoelectric constants e(33) = 0.84, e(31) = -0.47, and e(15) = -0.41 C/m(2).

Quantum and spectral properties of the Labyrinth model

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

Takahashi, Yuki, E-mail: takahasy@math.uci.edu

2016-06-15

We consider the Labyrinth model, which is a two-dimensional quasicrystal model. We show that the spectrum of this model, which is known to be a product of two Cantor sets, is an interval for small values of the coupling constant. We also consider the density of states measure of the Labyrinth model and show that it is absolutely continuous with respect to Lebesgue measure for almost all values of coupling constants in the small coupling regime.

Study of the charge dependence of the pion–nucleon coupling constant on the basis of data on low-energy nucleon–nucleon interactions

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

Babenko, V. A.; Petrov, N. M., E-mail: pet2@ukr.net

2016-01-15

The relation between quantities that characterize the pion–nucleon and nucleon–nucleon interactions is studied with allowance for the fact that, at low energies, nuclear forces in nucleon–nucleon systems are mediated predominantly by one-pion exchange. On the basis of the values currently recommended for the low-energy parameters of the proton–proton interaction, the charged pion–nucleon coupling constant is evaluated at g{sub π}{sup 2}±/4π = 14.55(13). This value is in perfect agreement with the experimental value of g{sub π}{sup 2}±/4π = 14.52(26) found by the Uppsala Neutron Research Group. At the same time, the value obtained for the charged pion–nucleon coupling constant differs sizablymore » from the value of the pion–nucleon coupling constant for neutral pions, which is g{sub π}{sup 2} 0/4π = 13.55(13). This is indicative of a substantial charge dependence of the coupling constant.« less

Rotational Spectra and Nuclear Quadrupole Coupling Constants of Iodoimidazoles

NASA Astrophysics Data System (ADS)

Cooper, Graham A.; Anderson, Cara J.; Medcraft, Chris; Legon, Anthony; Walker, Nick

2017-06-01

The microwave spectra of two isomers of iodoimidazole have been recorded and assigned with resolution of their nuclear quadrupole coupling constants. These constants have been analysed in terms of the conjugation between the lone pairs on the iodine atom and the aromatic π-bonding system, and the effect of this conjugation on the distribution of π-electron density in the ring. A comparison of these properties has been made between iodoimidazole and other 5- and 6-membered aromatic rings bonded to halogen atoms.

Enhancement of pairing interaction and magnetic fluctuations toward a band insulator in an electron-doped Li(x)ZrNCl Superconductor.

PubMed

Kasahara, Yuichi; Kishiume, Tsukasa; Takano, Takumi; Kobayashi, Katsuki; Matsuoka, Eiichi; Onodera, Hideya; Kuroki, Kazuhiko; Taguchi, Yasujiro; Iwasa, Yoshihiro

2009-08-14

The doping dependence of specific heat and magnetic susceptibility has been investigated for Li(x)ZrNCl superconductors derived from a band insulator. As the carrier concentration is decreased, the anisotropy of superconducting gap changes from highly anisotropic to almost isotropic. It was also found that, upon reducing carrier density, the superconducting coupling strength and the magnetic susceptibility are concomitantly enhanced in parallel with T(c), while the density of states at the Fermi level is kept almost constant. Theoretical calculations taking into account the on-site Coulomb interaction reproduced the experimental results, suggesting a possible pairing mediated by magnetic fluctuations, even in the doped band insulators.

Relativistic effects on the NMR parameters of Si, Ge, Sn, and Pb alkynyl compounds: Scalar versus spin-orbit effects

NASA Astrophysics Data System (ADS)

Demissie, Taye B.

2017-11-01

The NMR chemical shifts and indirect spin-spin coupling constants of 12 molecules containing 29Si, 73Ge, 119Sn, and 207Pb [X(CCMe)4, Me2X(CCMe)2, and Me3XCCH] are presented. The results are obtained from non-relativistic as well as two- and four-component relativistic density functional theory (DFT) calculations. The scalar and spin-orbit relativistic contributions as well as the total relativistic corrections are determined. The main relativistic effect in these molecules is not due to spin-orbit coupling but rather to the scalar relativistic contraction of the s-shells. The correlation between the calculated and experimental indirect spin-spin coupling constants showed that the four-component relativistic density functional theory (DFT) approach using the Perdew's hybrid scheme exchange-correlation functional (PBE0; using the Perdew-Burke-Ernzerhof exchange and correlation functionals) gives results in good agreement with experimental values. The indirect spin-spin coupling constants calculated using the spin-orbit zeroth order regular approximation together with the hybrid PBE0 functional and the specially designed J-coupling (JCPL) basis sets are in good agreement with the results obtained from the four-component relativistic calculations. For the coupling constants involving the heavy atoms, the relativistic corrections are of the same order of magnitude compared to the non-relativistically calculated results. Based on the comparisons of the calculated results with available experimental values, the best results for all the chemical shifts and non-existing indirect spin-spin coupling constants for all the molecules are reported, hoping that these accurate results will be used to benchmark future DFT calculations. The present study also demonstrates that the four-component relativistic DFT method has reached a level of maturity that makes it a convenient and accurate tool to calculate indirect spin-spin coupling constants of "large" molecular systems involving heavy atoms.

Dynamics of a spherically symmetric inhomogeneous coupled dark energy model with coupling term proportional to non relatvistic matter

NASA Astrophysics Data System (ADS)

Izquierdo, Germán; Blanquet-Jaramillo, Roberto C.; Sussman, Roberto A.

2018-01-01

The quasi-local scalar variables approach is applied to a spherically symmetric inhomogeneous Lemaître-Tolman-Bondi metric containing a mixture of non-relativistic cold dark matter and coupled dark energy with constant equation of state. The quasi-local coupling term considered is proportional to the quasi-local cold dark matter energy density and a quasi-local Hubble factor-like scalar via a coupling constant α . The autonomous numerical system obtained from the evolution equations is classified for different choices of the free parameters: the adiabatic constant of the dark energy w and α . The presence of a past attractor in a non-physical region of the energy densities phase-space of the system makes the coupling term non physical when the energy flows from the matter to the dark energy in order to avoid negative values of the dark energy density in the past. On the other hand, if the energy flux goes from dark energy to dark matter, the past attractor lies in a physical region. The system is also numerically solved for some interesting initial profiles leading to different configurations: an ever expanding mixture, a scenario where the dark energy is completely consumed by the non-relativistic matter by means of the coupling term, a scenario where the dark energy disappears in the inner layers while the outer layers expand as a mixture of both sources, and, finally, a structure formation toy model scenario, where the inner shells containing the mixture collapse while the outer shells expand.

Magnetic black holes and monopoles in a nonminimal Einstein-Yang-Mills theory with a cosmological constant: Exact solutions

NASA Astrophysics Data System (ADS)

Balakin, Alexander B.; Lemos, José P. S.; Zayats, Alexei E.

2016-04-01

Alternative theories of gravity and their solutions are of considerable importance since, at some fundamental level, the world can reveal new features. Indeed, it is suspected that the gravitational field might be nonminimally coupled to the other fields at scales not yet probed, bringing into the forefront nonminimally coupled theories. In this mode, we consider a nonminimal Einstein-Yang-Mills theory with a cosmological constant. Imposing spherical symmetry and staticity for the spacetime and a magnetic Wu-Yang ansatz for the Yang-Mills field, we find expressions for the solutions of the theory. Further imposing constraints on the nonminimal parameters, we find a family of exact solutions of the theory depending on five parameters—two nonminimal parameters, the cosmological constant, the magnetic charge, and the mass. These solutions represent magnetic monopoles and black holes in magnetic monopoles with de Sitter, Minkowskian, and anti-de Sitter asymptotics, depending on the sign and value of the cosmological constant Λ . We classify completely the family of solutions with respect to the number and the type of horizons and show that the spacetime solutions can have, at most, four horizons. For particular sets of the parameters, these horizons can become double, triple, and quadruple. For instance, for a positive cosmological constant Λ , there is a critical Λc for which the solution admits a quadruple horizon, evocative of the Λc that appears for a given energy density in both the Einstein static and Eddington-Lemaître dynamical universes. As an example of our classification, we analyze solutions in the Drummond-Hathrell nonminimal theory that describe nonminimal black holes. Another application is with a set of regular black holes previously treated.

Chameleon induced atomic afterglow

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

Brax, Philippe; Burrage, Clare

2010-11-01

The chameleon is a scalar field whose mass depends on the density of its environment. Chameleons are necessarily coupled to matter particles and will excite transitions between atomic energy levels in an analogous manner to photons. When created inside an optical cavity by passing a laser beam through a constant magnetic field, chameleons are trapped between the cavity walls and form a standing wave. This effect will lead to an afterglow phenomenon even when the laser beam and the magnetic field have been turned off, and could be used to probe the interactions of the chameleon field with matter.

Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level

DOE PAGES

Gillet, Natacha; Berstis, Laura; Wu, Xiaojing; ...

2016-09-09

In this paper, four methods to calculate charge transfer integrals in the context of bridge-mediated electron transfer are tested. These methods are based on density functional theory (DFT). We consider two perturbative Green's function effective Hamiltonian methods (first, at the DFT level of theory, using localized molecular orbitals; second, applying a tight-binding DFT approach, using fragment orbitals) and two constrained DFT implementations with either plane-wave or local basis sets. To assess the performance of the methods for through-bond (TB)-dominated or through-space (TS)-dominated transfer, different sets of molecules are considered. For through-bond electron transfer (ET), several molecules that were originally synthesizedmore » by Paddon-Row and co-workers for the deduction of electronic coupling values from photoemission and electron transmission spectroscopies, are analyzed. The tested methodologies prove to be successful in reproducing experimental data, the exponential distance decay constant and the superbridge effects arising from interference among ET pathways. For through-space ET, dedicated p-stacked systems with heterocyclopentadiene molecules were created and analyzed on the basis of electronic coupling dependence on donor-acceptor distance, structure of the bridge, and ET barrier height. The inexpensive fragment-orbital density functional tight binding (FODFTB) method gives similar results to constrained density functional theory (CDFT) and both reproduce the expected exponential decay of the coupling with donor-acceptor distances and the number of bridging units. Finally, these four approaches appear to give reliable results for both TB and TS ET and present a good alternative to expensive ab initio methodologies for large systems involving long-range charge transfers.« less

Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level

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

Gillet, Natacha; Berstis, Laura; Wu, Xiaojing

In this paper, four methods to calculate charge transfer integrals in the context of bridge-mediated electron transfer are tested. These methods are based on density functional theory (DFT). We consider two perturbative Green's function effective Hamiltonian methods (first, at the DFT level of theory, using localized molecular orbitals; second, applying a tight-binding DFT approach, using fragment orbitals) and two constrained DFT implementations with either plane-wave or local basis sets. To assess the performance of the methods for through-bond (TB)-dominated or through-space (TS)-dominated transfer, different sets of molecules are considered. For through-bond electron transfer (ET), several molecules that were originally synthesizedmore » by Paddon-Row and co-workers for the deduction of electronic coupling values from photoemission and electron transmission spectroscopies, are analyzed. The tested methodologies prove to be successful in reproducing experimental data, the exponential distance decay constant and the superbridge effects arising from interference among ET pathways. For through-space ET, dedicated p-stacked systems with heterocyclopentadiene molecules were created and analyzed on the basis of electronic coupling dependence on donor-acceptor distance, structure of the bridge, and ET barrier height. The inexpensive fragment-orbital density functional tight binding (FODFTB) method gives similar results to constrained density functional theory (CDFT) and both reproduce the expected exponential decay of the coupling with donor-acceptor distances and the number of bridging units. Finally, these four approaches appear to give reliable results for both TB and TS ET and present a good alternative to expensive ab initio methodologies for large systems involving long-range charge transfers.« less

Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level.

PubMed

Gillet, Natacha; Berstis, Laura; Wu, Xiaojing; Gajdos, Fruzsina; Heck, Alexander; de la Lande, Aurélien; Blumberger, Jochen; Elstner, Marcus

2016-10-11

In this article, four methods to calculate charge transfer integrals in the context of bridge-mediated electron transfer are tested. These methods are based on density functional theory (DFT). We consider two perturbative Green's function effective Hamiltonian methods (first, at the DFT level of theory, using localized molecular orbitals; second, applying a tight-binding DFT approach, using fragment orbitals) and two constrained DFT implementations with either plane-wave or local basis sets. To assess the performance of the methods for through-bond (TB)-dominated or through-space (TS)-dominated transfer, different sets of molecules are considered. For through-bond electron transfer (ET), several molecules that were originally synthesized by Paddon-Row and co-workers for the deduction of electronic coupling values from photoemission and electron transmission spectroscopies, are analyzed. The tested methodologies prove to be successful in reproducing experimental data, the exponential distance decay constant and the superbridge effects arising from interference among ET pathways. For through-space ET, dedicated π-stacked systems with heterocyclopentadiene molecules were created and analyzed on the basis of electronic coupling dependence on donor-acceptor distance, structure of the bridge, and ET barrier height. The inexpensive fragment-orbital density functional tight binding (FODFTB) method gives similar results to constrained density functional theory (CDFT) and both reproduce the expected exponential decay of the coupling with donor-acceptor distances and the number of bridging units. These four approaches appear to give reliable results for both TB and TS ET and present a good alternative to expensive ab initio methodologies for large systems involving long-range charge transfers.

Augmented potential, energy densities, and virial relations in the weak- and strong-interaction limits of DFT

NASA Astrophysics Data System (ADS)

Vuckovic, Stefan; Levy, Mel; Gori-Giorgi, Paola

2017-12-01

The augmented potential introduced by Levy and Zahariev [Phys. Rev. Lett. 113, 113002 (2014)] is shifted with respect to the standard exchange-correlation potential of the Kohn-Sham density functional theory by a density-dependent constant that makes the total energy become equal to the sum of the occupied orbital energies. In this work, we analyze several features of this approach, focusing on the limit of infinite coupling strength and studying the shift and the corresponding energy density at different correlation regimes. We present and discuss coordinate scaling properties of the augmented potential, study its connection to the response potential, and use the shift to analyze the classical jellium and uniform gas models. We also study other definitions of the energy densities in relation to the functional construction by local interpolations along the adiabatic connection. Our findings indicate that the energy density that is defined in terms of the electrostatic potential of the exchange-correlation hole is particularly well suited for this purpose.

Microscopically based energy density functionals for nuclei using the density matrix expansion: Implementation and pre-optimization

NASA Astrophysics Data System (ADS)

Stoitsov, M.; Kortelainen, M.; Bogner, S. K.; Duguet, T.; Furnstahl, R. J.; Gebremariam, B.; Schunck, N.

2010-11-01

In a recent series of articles, Gebremariam, Bogner, and Duguet derived a microscopically based nuclear energy density functional by applying the density matrix expansion (DME) to the Hartree-Fock energy obtained from chiral effective field theory two- and three-nucleon interactions. Owing to the structure of the chiral interactions, each coupling in the DME functional is given as the sum of a coupling constant arising from zero-range contact interactions and a coupling function of the density arising from the finite-range pion exchanges. Because the contact contributions have essentially the same structure as those entering empirical Skyrme functionals, a microscopically guided Skyrme phenomenology has been suggested in which the contact terms in the DME functional are released for optimization to finite-density observables to capture short-range correlation energy contributions from beyond Hartree-Fock. The present article is the first attempt to assess the ability of the newly suggested DME functional, which has a much richer set of density dependencies than traditional Skyrme functionals, to generate sensible and stable results for nuclear applications. The results of the first proof-of-principle calculations are given, and numerous practical issues related to the implementation of the new functional in existing Skyrme codes are discussed. Using a restricted singular value decomposition optimization procedure, it is found that the new DME functional gives numerically stable results and exhibits a small but systematic reduction of our test χ2 function compared to standard Skyrme functionals, thus justifying its suitability for future global optimizations and large-scale calculations.

Small dark energy and stable vacuum from Dilaton-Gauss-Bonnet coupling in TMT

NASA Astrophysics Data System (ADS)

Guendelman, Eduardo I.; Nishino, Hitoshi; Rajpoot, Subhash

2017-04-01

In two measures theories (TMT), in addition to the Riemannian measure of integration, being the square root of the determinant of the metric, we introduce a metric-independent density Φ in four dimensions defined in terms of scalars \\varphi _a by Φ =\\varepsilon ^{μ ν ρ σ } \\varepsilon _{abcd} (partial _{μ }\\varphi _a)(partial _{ν }\\varphi _b) (partial _{ρ }\\varphi _c) (partial _{σ }\\varphi _d). With the help of a dilaton field φ we construct theories that are globally scale invariant. In particular, by introducing couplings of the dilaton φ to the Gauss-Bonnet (GB) topological density {√{-g}} φ ( R_{μ ν ρ σ }^2 - 4 R_{μ ν }^2 + R^2 ) we obtain a theory that is scale invariant up to a total divergence. Integration of the \\varphi _a field equation leads to an integration constant that breaks the global scale symmetry. We discuss the stabilizing effects of the coupling of the dilaton to the GB-topological density on the vacua with a very small cosmological constant and the resolution of the `TMT Vacuum-Manifold Problem' which exists in the zero cosmological-constant vacuum limit. This problem generically arises from an effective potential that is a perfect square, and it gives rise to a vacuum manifold instead of a unique vacuum solution in the presence of many different scalars, like the dilaton, the Higgs, etc. In the non-zero cosmological-constant case this problem disappears. Furthermore, the GB coupling to the dilaton eliminates flat directions in the effective potential, and it totally lifts the vacuum-manifold degeneracy.

Superradiance of cold atoms coupled to a superconducting circuit

NASA Astrophysics Data System (ADS)

Braun, Daniel; Hoffman, Jonathan; Tiesinga, Eite

2011-06-01

We investigate superradiance of an ensemble of atoms coupled to an integrated superconducting LC circuit. Particular attention is paid to the effect of inhomogeneous coupling constants. Combining perturbation theory in the inhomogeneity and numerical simulations, we show that inhomogeneous coupling constants can significantly affect the superradiant relaxation process. Incomplete relaxation terminating in “dark states” can occur, from which the only escape is through individual spontaneous emission on a much longer time scale. The relaxation dynamics can be significantly accelerated or retarded, depending on the distribution of the coupling constants. On the technical side, we also generalize the previously known propagator of superradiance for identical couplings in the completely symmetric sector to the full exponentially large Hilbert space.

Density functional perturbational orbital theory of spin polarization in electronic systems. II. Transition metal dimer complexes.

PubMed

Seo, Dong-Kyun

2007-11-14

We present a theoretical scheme for a semiquantitative analysis of electronic structures of magnetic transition metal dimer complexes within spin density functional theory (DFT). Based on the spin polarization perturbational orbital theory [D.-K. Seo, J. Chem. Phys. 125, 154105 (2006)], explicit spin-dependent expressions of the spin orbital energies and coefficients are derived, which allows to understand how spin orbitals form and change their energies and shapes when two magnetic sites are coupled either ferromagnetically or antiferromagnetically. Upon employment of the concept of magnetic orbitals in the active-electron approximation, a general mathematical formula is obtained for the magnetic coupling constant J from the analytical expression for the electronic energy difference between low-spin broken-symmetry and high-spin states. The origin of the potential exchange and kinetic exchange terms based on the one-electron picture is also elucidated. In addition, we provide a general account of the DFT analysis of the magnetic exchange interactions in compounds for which the active-electron approximation is not appropriate.

Diffusion of neon in white dwarf stars.

PubMed

Hughto, J; Schneider, A S; Horowitz, C J; Berry, D K

2010-12-01

Sedimentation of the neutron rich isotope 22Ne may be an important source of gravitational energy during the cooling of white dwarf stars. This depends on the diffusion constant for 22Ne in strongly coupled plasma mixtures. We calculate self-diffusion constants D(i) from molecular dynamics simulations of carbon, oxygen, and neon mixtures. We find that D(i) in a mixture does not differ greatly from earlier one component plasma results. For strong coupling (coulomb parameter Γ> few), D(i) has a modest dependence on the charge Z(i) of the ion species, D(i)∝Z(i)(-2/3). However, D(i) depends more strongly on Z(i) for weak coupling (smaller Γ). We conclude that the self-diffusion constant D(Ne) for 22Ne in carbon, oxygen, and neon plasma mixtures is accurately known so that uncertainties in D(Ne) should be unimportant for simulations of white dwarf cooling.

On the radiative and thermodynamic properties of the cosmic radiations using COBE FIRAS instrument data: I. Cosmic microwave background radiation

NASA Astrophysics Data System (ADS)

Fisenko, Anatoliy I.; Lemberg, Vladimir

2014-07-01

Using the explicit form of the functions to describe the monopole and dipole spectra of the Cosmic Microwave Background (CMB) radiation, the exact expressions for the temperature dependences of the radiative and thermodynamic functions, such as the total radiation power per unit area, total energy density, number density of photons, Helmholtz free energy density, entropy density, heat capacity at constant volume, and pressure in the finite range of frequencies v 1≤ v≤ v 2 are obtained. Since the dependence of temperature upon the redshift z is known, the obtained expressions can be simply presented in z representation. Utilizing experimental data for the monopole and dipole spectra measured by the COBE FIRAS instrument in the 60-600 GHz frequency interval at the temperature T=2.72548 K, the values of the radiative and thermodynamic functions, as well as the radiation density constant a and the Stefan-Boltzmann constant σ are calculated. In the case of the dipole spectrum, the constants a and σ, and the radiative and thermodynamic properties of the CMB radiation are obtained using the mean amplitude T amp=3.358 mK. It is shown that the Doppler shift leads to a renormalization of the radiation density constant a, the Stefan-Boltzmann constant σ, and the corresponding constants for the thermodynamic functions. The expressions for new astrophysical parameters, such as the entropy density/Boltzmann constant, and number density of CMB photons are obtained. The radiative and thermodynamic properties of the Cosmic Microwave Background radiation for the monopole and dipole spectra at redshift z≈1089 are calculated.

Coupled metal partitioning dynamics and toxicodynamics at biointerfaces: a theory beyond the biotic ligand model framework.

PubMed

Duval, Jérôme F L

2016-04-14

A mechanistic understanding of the processes governing metal toxicity to microorganisms (bacteria, algae) calls for an adequate formulation of metal partitioning at biointerfaces during cell exposure. This includes the account of metal transport dynamics from bulk solution to biomembrane and the kinetics of metal internalisation, both potentially controlling the intracellular and surface metal fractions that originate cell growth inhibition. A theoretical rationale is developed here for such coupled toxicodynamics and interfacial metal partitioning dynamics under non-complexing medium conditions with integration of the defining cell electrostatic properties. The formalism explicitly considers intertwined metal adsorption at the biointerface, intracellular metal excretion, cell growth and metal depletion from bulk solution. The theory is derived under relevant steady-state metal transport conditions on the basis of coupled Nernst-Planck equation and continuous logistic equation modified to include metal-induced cell growth inhibition and cell size changes. Computational examples are discussed to identify limitations of the classical Biotic Ligand Model (BLM) in evaluating metal toxicity over time. In particular, BLM is shown to severely underestimate metal toxicity depending on cell exposure time, metal internalisation kinetics, cell surface electrostatics and initial cell density. Analytical expressions are provided for the interfacial metal concentration profiles in the limit where cell-growth is completely inhibited. A rigorous relationship between time-dependent cell density and metal concentrations at the biosurface and in bulk solution is further provided, which unifies previous equations formulated by Best and Duval under constant cell density and cell size conditions. The theory is sufficiently flexible to adapt to toxicity scenarios with involved cell survival-death processes.

Surface-dependent chemical equilibrium constants and capacitances for bare and 3-cyanopropyldimethylchlorosilane coated silica nanochannels.

PubMed

Andersen, Mathias Bækbo; Frey, Jared; Pennathur, Sumita; Bruus, Henrik

2011-01-01

We present a combined theoretical and experimental analysis of the solid-liquid interface of fused-silica nanofabricated channels with and without a hydrophilic 3-cyanopropyldimethylchlorosilane (cyanosilane) coating. We develop a model that relaxes the assumption that the surface parameters C(1), C(2), and pK(+) are constant and independent of surface composition. Our theoretical model consists of three parts: (i) a chemical equilibrium model of the bare or coated wall, (ii) a chemical equilibrium model of the buffered bulk electrolyte, and (iii) a self-consistent Gouy-Chapman-Stern triple-layer model of the electrochemical double layer coupling these two equilibrium models. To validate our model, we used both pH-sensitive dye-based capillary filling experiments as well as electro-osmotic current-monitoring measurements. Using our model we predict the dependence of ζ potential, surface charge density, and capillary filling length ratio on ionic strength for different surface compositions, which can be difficult to achieve otherwise. Copyright © 2010 Elsevier Inc. All rights reserved.

Effect of Hartree-Fock exact exchange on intramolecular magnetic coupling constants of organic diradicals

NASA Astrophysics Data System (ADS)

Cho, Daeheum; Ko, Kyoung Chul; Ikabata, Yasuhiro; Wakayama, Kazufumi; Yoshikawa, Takeshi; Nakai, Hiromi; Lee, Jin Yong

2015-01-01

The intramolecular magnetic coupling constant (J) of diradical systems linked with five- or six-membered aromatic rings was calculated to obtain the scaling factor (experimental J/calculated J ratio) for various density functional theory (DFT) functionals. Scaling factors of group A (PBE, TPSSh, B3LYP, B97-1, X3LYP, PBE0, and BH&HLYP) and B (M06-L, M06, M06-2X, and M06-HF) were shown to decrease as the amount of Hartree-Fock exact exchange (HFx) increases, in other words, overestimation of calculated J becomes more severe as the HFx increases. We further investigated the effect of HFx fraction of DFT functional on J value, spin contamination, and spin density distributions by comparing the B3LYP analogues containing different amount of HFx. It was revealed that spin contamination and spin densities at each atom increases as the HFx increases. Above all, newly developed BLYP-5 functional, which has 5% of HFx, was found to have the scaling factor of 1.029, indicating that calculated J values are very close to that of experimental values without scaling. BLYP-5 has potential to be utilized for accurate evaluation of intramolecular magnetic coupling constant (J) of diradicals linked by five- or six-membered aromatic ring couplers.

Effect of Hartree-Fock exact exchange on intramolecular magnetic coupling constants of organic diradicals.

PubMed

Cho, Daeheum; Ko, Kyoung Chul; Ikabata, Yasuhiro; Wakayama, Kazufumi; Yoshikawa, Takeshi; Nakai, Hiromi; Lee, Jin Yong

2015-01-14

The intramolecular magnetic coupling constant (J) of diradical systems linked with five- or six-membered aromatic rings was calculated to obtain the scaling factor (experimental J/calculated J ratio) for various density functional theory (DFT) functionals. Scaling factors of group A (PBE, TPSSh, B3LYP, B97-1, X3LYP, PBE0, and BH&HLYP) and B (M06-L, M06, M06-2X, and M06-HF) were shown to decrease as the amount of Hartree-Fock exact exchange (HFx) increases, in other words, overestimation of calculated J becomes more severe as the HFx increases. We further investigated the effect of HFx fraction of DFT functional on J value, spin contamination, and spin density distributions by comparing the B3LYP analogues containing different amount of HFx. It was revealed that spin contamination and spin densities at each atom increases as the HFx increases. Above all, newly developed BLYP-5 functional, which has 5% of HFx, was found to have the scaling factor of 1.029, indicating that calculated J values are very close to that of experimental values without scaling. BLYP-5 has potential to be utilized for accurate evaluation of intramolecular magnetic coupling constant (J) of diradicals linked by five- or six-membered aromatic ring couplers.

Esr Spectra of Alkali-Metal Atoms on Helium Nanodroplets: a Theoretical Model for the Prediction of Helium Induced Hyperfine Structure Shifts

NASA Astrophysics Data System (ADS)

Hauser, Reas W.; Filatov, Michael; Ernst, Wolfgang E.

2013-06-01

We predict He-droplet-induced changes of the isotropic HFS constant a_{HFS} of the alkali-metal atoms M = Li, Na, K and Rb on the basis of a model description. Optically detected electron spin resonance spectroscopy has allowed high resolution measurements that show the influence of the helium droplet and its size on the unpaired electron spin density at the alkali nucleus. Our theoretical approach to describe this dependence is based on a combination of two well established techniques: Results of relativistic coupled-cluster calculations on the alkali-He dimers (energy and HFS constant as functions of the binding length) are mapped onto the doped-droplet-situation with the help of helium-density functional theory. We simulate doped droplets He_{N} with N ranging from 50 to 10000, using the diatomic alkali-He-potential energy curves as input. From the obtained density profiles we evaluate average distances between the dopant atom and its direct helium neighborhood. The distances are then set in relation to the variation of the HFS constant with binding length in the simplified alkali-He-dimer model picture. This method yields reliable relative shifts but involves a systematic absolute error. Hence, the absolute values of the shifts are tied to one experimentally determined HFS constant for ^{85}Rb-He_{N = 2000}. With this parameter choice we obtain results in good agreement with the available experimental data for Rb and K^{a,b} confirming the predicted 1/N trend of the functional dependence^{c}. M. Koch, G. Auböck, C. Callegari, and W. E. Ernst, Phys. Rev. Lett. 103, 035302-1-4 (2009) M. Koch, C. Callegari, and W. E. Ernst, Mol. Phys. 108 (7), 1005-1011 (2010) A. W. Hauser, T. Gruber, M. Filatov, and W. E. Ernst, ChemPhysChem (2013) online DOI: 10.1002/cphc.201200697

Calculated hyperfine coupling constants for 5,5-dimethyl-1-pyrroline N-oxide radical products in water and benzene

NASA Astrophysics Data System (ADS)

Nardali, Ş.; Ucun, F.; Karakaya, M.

2017-11-01

The optimized structures of some radical adducts of 5,5-dimethyl-1-pyrroline N-oxide were computed by different methods on ESR spectra. As trapped radicals, H, N3, NH2, CH3, CCl3, OOH in water and F, OH, CF3, CH2OH, OC2H5 in benzene solutions were used. The calculated isotropic hyperfine coupling constants of all the trapped radicals were compared with the corresponding experimental data. The hyperfine coupling constant due to the β proton of the nitroxide radical was seen to be consist with the McConnel's relation αβ = B 0 + B 1cos2θ and, to be effected with the opposite spin density of oxygen nucleus bonded to the nitrogen. It was concluded that in hyperfine calculations the DFT(B3PW91)/LanL2DZ level is superior computational quantum model relative to the used other level. Also, the study has been enriched by the computational of the optimized geometrical parameters, the hyper conjugative interaction energies, the atomic charges and spin densities for all the radical adducts.

Properties of water along the liquid-vapor coexistence curve via molecular dynamics simulations using the polarizable TIP4P-QDP-LJ water model

PubMed Central

Bauer, Brad A.; Patel, Sandeep

2009-01-01

We present an extension of the TIP4P-QDP model, TIP4P-QDP-LJ, that is designed to couple changes in repulsive and dispersive nonbond interactions to changes in polarizability. Polarizability is intimately related to the dispersion component of classical force field models of interactions, and we explore the effect of incorporating this connection explicitly on properties along the liquid-vapor coexistence curve of pure water. Parametrized to reproduce condensed-phase liquid water properties at 298 K, the TIP4P-QDP-LJ model predicts density, enthalpy of vaporization, self-diffusion constant, and the dielectric constant at ambient conditions to about the same accuracy as TIP4P-QDP but shows remarkable improvement in reproducing the liquid-vapor coexistence curve. TIP4P-QDP-LJ predicts critical constants of Tc=623 K, ρc=0.351 g∕cm3, and Pc=250.9 atm, which are in good agreement with experimental values of Tc=647.1 K, ρc=0.322 g∕cm3, and Pc=218 atm, respectively. Applying a scaling factor correction (obtained by fitting the experimental vapor-liquid equilibrium data to the law of rectilinear diameters using a three-term Wegner expansion) the model predicts critical constants (Tc=631 K and ρc=0.308 g∕cm3). Dependence of enthalpy of vaporization, self-diffusion constant, surface tension, and dielectric constant on temperature are shown to reproduce experimental trends. We also explore the interfacial potential drop across the liquid-vapor interface for the temperatures studied. The interfacial potential demonstrates little temperature dependence at lower temperatures (300–450 K) and significantly enhanced (exponential) dependence at elevated temperatures. Terms arising from the decomposition of the interfacial potential into dipole and quadrupole contributions are shown to monotonically approach zero as the temperature approaches the critical temperature. Results of this study suggest that self-consistently treating the coupling of phase-dependent polarizability with dispersion interactions in classical water force fields may be an important effect for the extension of polarizable water force fields to reproduce properties along the liquid-vapor coexistence envelope as well as near critical conditions. More importantly, the present study demonstrates the rather remarkable transferability of a water model parametrized to a single state point to other thermodynamic states. Further studies are recommended. PMID:19725623

Properties of water along the liquid-vapor coexistence curve via molecular dynamics simulations using the polarizable TIP4P-QDP-LJ water model.

PubMed

Bauer, Brad A; Patel, Sandeep

2009-08-28

We present an extension of the TIP4P-QDP model, TIP4P-QDP-LJ, that is designed to couple changes in repulsive and dispersive nonbond interactions to changes in polarizability. Polarizability is intimately related to the dispersion component of classical force field models of interactions, and we explore the effect of incorporating this connection explicitly on properties along the liquid-vapor coexistence curve of pure water. Parametrized to reproduce condensed-phase liquid water properties at 298 K, the TIP4P-QDP-LJ model predicts density, enthalpy of vaporization, self-diffusion constant, and the dielectric constant at ambient conditions to about the same accuracy as TIP4P-QDP but shows remarkable improvement in reproducing the liquid-vapor coexistence curve. TIP4P-QDP-LJ predicts critical constants of T(c)=623 K, rho(c)=0.351 g/cm(3), and P(c)=250.9 atm, which are in good agreement with experimental values of T(c)=647.1 K, rho(c)=0.322 g/cm(3), and P(c)=218 atm, respectively. Applying a scaling factor correction (obtained by fitting the experimental vapor-liquid equilibrium data to the law of rectilinear diameters using a three-term Wegner expansion) the model predicts critical constants (T(c)=631 K and rho(c)=0.308 g/cm(3)). Dependence of enthalpy of vaporization, self-diffusion constant, surface tension, and dielectric constant on temperature are shown to reproduce experimental trends. We also explore the interfacial potential drop across the liquid-vapor interface for the temperatures studied. The interfacial potential demonstrates little temperature dependence at lower temperatures (300-450 K) and significantly enhanced (exponential) dependence at elevated temperatures. Terms arising from the decomposition of the interfacial potential into dipole and quadrupole contributions are shown to monotonically approach zero as the temperature approaches the critical temperature. Results of this study suggest that self-consistently treating the coupling of phase-dependent polarizability with dispersion interactions in classical water force fields may be an important effect for the extension of polarizable water force fields to reproduce properties along the liquid-vapor coexistence envelope as well as near critical conditions. More importantly, the present study demonstrates the rather remarkable transferability of a water model parametrized to a single state point to other thermodynamic states. Further studies are recommended.

Relativistic Zeroth-Order Regular Approximation Combined with Nonhybrid and Hybrid Density Functional Theory: Performance for NMR Indirect Nuclear Spin-Spin Coupling in Heavy Metal Compounds.

PubMed

Moncho, Salvador; Autschbach, Jochen

2010-01-12

A benchmark study for relativistic density functional calculations of NMR spin-spin coupling constants has been performed. The test set contained 47 complexes with heavy metal atoms (W, Pt, Hg, Tl, Pb) with a total of 88 coupling constants involving one or two heavy metal atoms. One-, two-, three-, and four-bond spin-spin couplings have been computed at different levels of theory (nonhybrid vs hybrid DFT, scalar vs two-component relativistic). The computational model was based on geometries fully optimized at the BP/TZP scalar relativistic zeroth-order regular approximation (ZORA) and the conductor-like screening model (COSMO) to include solvent effects. The NMR computations also employed the continuum solvent model. Computations in the gas phase were performed in order to assess the importance of the solvation model. The relative median deviations between various computational models and experiment were found to range between 13% and 21%, with the highest-level computational model (hybrid density functional computations including scalar plus spin-orbit relativistic effects, the COSMO solvent model, and a Gaussian finite-nucleus model) performing best.

Universe without dark energy: Cosmic acceleration from dark matter-baryon interactions

NASA Astrophysics Data System (ADS)

Berezhiani, Lasha; Khoury, Justin; Wang, Junpu

2017-06-01

Cosmic acceleration is widely believed to require either a source of negative pressure (i.e., dark energy), or a modification of gravity, which necessarily implies new degrees of freedom beyond those of Einstein gravity. In this paper we present a third possibility, using only dark matter (DM) and ordinary matter. The mechanism relies on the coupling between dark matter and ordinary matter through an effective metric. Dark matter couples to an Einstein-frame metric, and experiences a matter-dominated, decelerating cosmology up to the present time. Ordinary matter couples to an effective metric that depends also on the DM density, in such a way that it experiences late-time acceleration. Linear density perturbations are stable and propagate with arbitrarily small sound speed, at least in the case of "pressure" coupling. Assuming a simple parametrization of the effective metric, we show that our model can successfully match a set of basic cosmological observables, including luminosity distance, baryon acoustic oscillation measurements, angular-diameter distance to last scattering, etc. For the growth history of density perturbations, we find an intriguing connection between the growth factor and the Hubble constant. To get a growth history similar to the Λ CDM prediction, our model predicts a higher H0, closer to the value preferred by direct estimates. On the flip side, we tend to overpredict the growth of structures whenever H0 is comparable to the Planck preferred value. The model also tends to predict larger redshift-space distortions at low redshift than Λ CDM .

Covalent addition of chitosan to graphene sheets: Density functional theory explorations of quadrupole coupling constants

NASA Astrophysics Data System (ADS)

Mokhtari, Ali; Harismah, Kun; Mirzaei, Mahmoud

2015-12-01

Density functional theory (DFT) calculations have been performed to detect the stabilities and properties of chitosan-functionalized graphene and graphene-oxide structures (G-Chit and GO-Chit). The model systems with two different sizes of sheets have been optimized and the molecular and atomic properties have been evaluated for them. The results indicated that investigated G-Chit and GO-Chit structures could be considered as stable structures but with different properties. The properties for GO and GO-Chit structures are almost similar; however, they are different from the original G and G-Chit structures. The results also indicated that the properties could be also size-dependent, in which different molecular and atomic properties have been observed for the investigate G sheets.

Paramagnetic species on catalytic surfaces--DFT investigations into structure sensitivity of the hyperfine coupling constants.

PubMed

Sojka, Zbigniew; Pietrzyk, Piotr

2004-05-01

Structure sensitivity of the hyperfine coupling constants was investigated by means of DFT calculations for selected surface paramagnetic species. A *CH2OH radical trapped on silica and intrazeolite copper nitrosyl adducts encaged in ZSM-5 were taken as the examples. The surface of amorphous silica was modeled with a [Si5O8H10] cluster, whereas the zeolite hosting sites were epitomized by [Si4AlO5(OH)10]- cluster. Three different coordination modes of the *CH2OH radical were considered and the isotropic 13C and 1H hyperfine constants of the resultant van der Waals complexes, calculated with B3LYP/6-311G(d), were discussed in terms of the angular deformations caused by hydrogen bonds with the cluster. The magnetic parameters of the eta1-N[CuNO]11 and eta1-O[CuNO]11 linkage isomers were calculated at the BPW91/LanL2DZ and 6-311G(df) level. For the most stable eta1-N adduct a clear dependence of the spin density distribution within the Cu-NO moiety on changes in the Cu-N-O angle and the Cu-N bond distance was observed and accounted for by varying spin polarization and delocalization contributions.

Nano-scale Stripe Structures on FeTe Observed by Low-temperature STM/STS

NASA Astrophysics Data System (ADS)

Sugimoto, A.; Ukita, R.; Ekino, T.

We have investigated the nano-scale stripe structures on a parent compound of the iron chalcogenide superconductor Fe1+dTe (d=0.033) by using low-temperature scanning tunneling microscopy (STM). The STM topographies and the dI/dV maps show clear stripe structures with the period of twice as large as the Te-Te atomic displacement (~0.76 nm = 2a0, a0 is lattice constant), in addition to weak modulation with the same period of lattice constant (~0.38 nm). The bias-voltage dependence of both STM topographies and dI/dV maps show the several kinds of the stripe structures. The 2a0 modulations are similar to the bicollinear spin order of the parent compound FeTe, indicating the possibility of the coupling with spin density wave and electronic structures.

The Coulomb based magneto-electric coupling in multiferroic tunnel junctions and granular multiferroics

NASA Astrophysics Data System (ADS)

Udalov, O. G.; Beloborodov, I. S.

2018-05-01

We study magneto-electric effect in two systems: i) multiferroic tunnel junction (MFTJ) - magnetic tunnel junction with ferroelectric barrier and ii) granular multiferroic (GMF) in which ferromagnetic (FM) metallic grains embedded into ferroelectric matrix. We show that the Coulomb interaction influences the magnetic state of the system in several ways: i) through the spin-dependent part of the Coulomb interaction; ii) due to the Coulomb blockade effect suppressing electron hopping and therefore reducing magnetic coupling; and iii) through image forces and polarization screening that modify the barrier for electrons in MFTJ and GMF. We show that in the absence of spin-orbit or strain-mediated coupling magneto-electric effect appears in GMF and MFTJ. The Coulomb interaction depends on the dielectric properties of the system. For GMF it depends on the dielectric constant of FE matrix and for MFTJ on the dielectric constant of the FE barrier. Applying external electric field one can tune the dielectric constant and the Coulomb interaction. Thus, one can control magnetic state with electric field.

DENSITY-DEPENDENT FLOW IN ONE-DIMENSIONAL VARIABLY-SATURATED MEDIA

EPA Science Inventory

A one-dimensional finite element is developed to simulate density-dependent flow of saltwater in variably saturated media. The flow and solute equations were solved in a coupled mode (iterative), in a partially coupled mode (non-iterative), and in a completely decoupled mode. P...

Ro-vibrational averaging of the isotropic hyperfine coupling constant for the methyl radical

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

Adam, Ahmad Y.; Jensen, Per, E-mail: jensen@uni-wuppertal.de; Yachmenev, Andrey

2015-12-28

We present the first variational calculation of the isotropic hyperfine coupling constant of the carbon-13 atom in the CH{sub 3} radical for temperatures T = 0, 96, and 300 K. It is based on a newly calculated high level ab initio potential energy surface and hyperfine coupling constant surface of CH{sub 3} in the ground electronic state. The ro-vibrational energy levels, expectation values for the coupling constant, and its temperature dependence were calculated variationally by using the methods implemented in the computer program TROVE. Vibrational energies and vibrational and temperature effects for coupling constant are found to be in verymore » good agreement with the available experimental data. We found, in agreement with previous studies, that the vibrational effects constitute about 44% of the constant’s equilibrium value, originating mainly from the large amplitude out-of-plane bending motion and that the temperature effects play a minor role.« less

Describing long-range charge-separation processes with subsystem density-functional theory

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

Solovyeva, Alisa; Neugebauer, Johannes, E-mail: j.neugebauer@uni-muenster.de; Pavanello, Michele, E-mail: m.pavanello@rutgers.edu

2014-04-28

Long-range charge-transfer processes in extended systems are difficult to describe with quantum chemical methods. In particular, cost-effective (non-hybrid) approximations within time-dependent density functional theory (DFT) are not applicable unless special precautions are taken. Here, we show that the efficient subsystem DFT can be employed as a constrained DFT variant to describe the energetics of long-range charge-separation processes. A formal analysis of the energy components in subsystem DFT for such excitation energies is presented, which demonstrates that both the distance dependence and the long-range limit are correctly described. In addition, electronic couplings for these processes as needed for rate constants inmore » Marcus theory can be obtained from this method. It is shown that the electronic structure of charge-separated states constructed by a positively charged subsystem interacting with a negatively charged one is difficult to converge — charge leaking from the negative subsystem to the positive one can occur. This problem is related to the delocalization error in DFT and can be overcome with asymptotically correct exchange–correlation (XC) potentials or XC potentials including a sufficiently large amount of exact exchange. We also outline an approximate way to obtain charge-transfer couplings between locally excited and charge-separated states.« less

Electronic polarizability of light crude oil from optical and dielectric studies

NASA Astrophysics Data System (ADS)

George, A. K.; Singh, R. N.

2017-07-01

In the present paper we report the temperature dependence of density, refractive indices and dielectric constant of three samples of crude oils. The API gravity number estimated from the temperature dependent density studies revealed that the three samples fall in the category of light oil. The measured data of refractive index and the density are used to evaluate the polarizability of these fluids. Molar refractive index and the molar volume are evaluated through Lorentz-Lorenz equation. The function of the refractive index, FRI , divided by the mass density ρ, is a constant approximately equal to one-third and is invariant with temperature for all the samples. The measured values of the dielectric constant decrease linearly with increasing temperature for all the samples. The dielectric constant estimated from the refractive index measurements using Lorentz-Lorentz equation agrees well with the measured values. The results are promising since all the three measured properties complement each other and offer a simple and reliable method for estimating crude oil properties, in the absence of sufficient data.

A one-dimensional model for gas-solid heat transfer in pneumatic conveying

NASA Astrophysics Data System (ADS)

Smajstrla, Kody Wayne

A one-dimensional ODE model reduced from a two-fluid model of a higher dimensional order is developed to study dilute, two-phase (air and solid particles) flows with heat transfer in a horizontal pneumatic conveying pipe. Instead of using constant air properties (e.g., density, viscosity, thermal conductivity) evaluated at the initial flow temperature and pressure, this model uses an iteration approach to couple the air properties with flow pressure and temperature. Multiple studies comparing the use of constant or variable air density, viscosity, and thermal conductivity are conducted to study the impact of the changing properties to system performance. The results show that the fully constant property calculation will overestimate the results of the fully variable calculation by 11.4%, while the constant density with variable viscosity and thermal conductivity calculation resulted in an 8.7% overestimation, the constant viscosity with variable density and thermal conductivity overestimated by 2.7%, and the constant thermal conductivity with variable density and viscosity calculation resulted in a 1.2% underestimation. These results demonstrate that gas properties varying with gas temperature can have a significant impact on a conveying system and that the varying density accounts for the majority of that impact. The accuracy of the model is also validated by comparing the simulation results to the experimental values found in the literature.

The general form of the coupled Horndeski Lagrangian that allows cosmological scaling solutions

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

Gomes, Adalto R.; Amendola, Luca, E-mail: argomes.ufma@gmail.com, E-mail: l.amendola@thphys.uni-heidelberg.de

We consider the general scalar field Horndeski Lagrangian coupled to dark matter. Within this class of models, we present two results that are independent of the particular form of the model. First, we show that in a Friedmann-Robertson-Walker metric the Horndeski Lagrangian coincides with the pressure of the scalar field. Second, we employ the previous result to identify the most general form of the Lagrangian that allows for cosmological scaling solutions, i.e. solutions where the ratio of dark matter to field density and the equation of state remain constant. Scaling solutions of this kind may help solving the coincidence problemmore » since in this case the presently observed ratio of matter to dark energy does not depend on initial conditions, but rather on the theoretical parameters.« less

Dynamics of a spin-boson model with structured spectral density

NASA Astrophysics Data System (ADS)

Kurt, Arzu; Eryigit, Resul

2018-05-01

We report the results of a study of the dynamics of a two-state system coupled to an environment with peaked spectral density. An exact analytical expression for the bath correlation function is obtained. Validity range of various approximations to the correlation function for calculating the population difference of the system is discussed as function of tunneling splitting, oscillator frequency, coupling constant, damping rate and the temperature of the bath. An exact expression for the population difference, for a limited range of parameters, is derived.

Adiabatic Coupling Constant of Nitrobenzene- n-Alkane Critical Mixtures. Evidence from Ultrasonic Spectra and Thermodynamic Data

NASA Astrophysics Data System (ADS)

Mirzaev, Sirojiddin Z.; Kaatze, Udo

2016-09-01

Ultrasonic spectra of mixtures of nitrobenzene with n-alkanes, from n-hexane to n-nonane, are analyzed. They feature up to two Debye-type relaxation terms with discrete relaxation times and, near the critical point, an additional relaxation term due to the fluctuations in the local concentration. The latter can be well represented by the dynamic scaling theory. Its amplitude parameter reveals the adiabatic coupling constant of the mixtures of critical composition. The dependence of this thermodynamic parameter upon the length of the n-alkanes corresponds to that of the slope in the pressure dependence of the critical temperature and is thus taken another confirmation of the dynamic scaling model. The change in the variation of the coupling constant and of several other mixture parameters with alkane length probably reflects a structural change in the nitrobenzene- n-alkane mixtures when the number of carbon atoms per alkane exceeds eight.

Simple Model for Detonation Energy and Rate

NASA Astrophysics Data System (ADS)

Lauderbach, Lisa M.; Souers, P. Clark

2017-06-01

A simple model is used to derive the Eyring equation for the size effect and detonation rate, which depends on a constant energy density. The rate derived from detonation velocities is then converted into a rate constant to be used in a reactive flow model. The rate might be constant if the size effect curve is straight, but the rate constant will change with the radius of the sample and cannot be a constant. This is based on many careful cylinder tests have been run recently on LX-17 with inner copper diameters ranging from 12.7 to 101.6 mm. Copper wall velocities at scaled displacements of 6, 12.5 and 19 mm equate to values at relative volumes of 2.4, 4.4 and 7.0. At each point, the velocities from 25.4 to 101.6 mm are constant within error whereas the 12.7 mm velocities are lower. Using the updated Gurney model, the energy densities at the three larger sizes are also constant. Similar behavior has been seen in LX-14, LX-04, and an 83% RDX mix. A rough saturation has also been in old ANFO data for diameters of 101.6 mm and larger. Although the energy densities saturate, the detonation velocities continue to increase with size. These observations suggest that maximum energy density is a constant for a given explosive of a given density. The correlation of energy density with detonation velocity is not good because the latter depends on the total energy of the sample. This work performed under the auspices of the U. S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

Rotating Hele-Shaw cell with a time-dependent angular velocity

NASA Astrophysics Data System (ADS)

Anjos, Pedro H. A.; Alvarez, Victor M. M.; Dias, Eduardo O.; Miranda, José A.

2017-12-01

Despite the large number of existing studies of viscous flows in rotating Hele-Shaw cells, most investigations analyze rotational motion with a constant angular velocity, under vanishing Reynolds number conditions in which inertial effects can be neglected. In this work, we examine the linear and weakly nonlinear dynamics of the interface between two immiscible fluids in a rotating Hele-Shaw cell, considering the action of a time-dependent angular velocity, and taking into account the contribution of inertia. By using a generalized Darcy's law, we derive a second-order mode-coupling equation which describes the time evolution of the interfacial perturbation amplitudes. For arbitrary values of viscosity and density ratios, and for a range of values of a rotational Reynolds number, we investigate how the time-dependent angular velocity and inertia affect the important finger competition events that traditionally arise in rotating Hele-Shaw flows.

A finite parallel zone model to interpret and extend Giddings' coupling theory for the eddy-dispersion in porous chromatographic media.

PubMed

Desmet, Gert

2013-11-01

The finite length parallel zone (FPZ)-model is proposed as an alternative model for the axial- or eddy-dispersion caused by the occurrence of local velocity biases or flow heterogeneities in porous media such as those used in liquid chromatography columns. The mathematical plate height expression evolving from the model shows that the A- and C-term band broadening effects that can originate from a given velocity bias should be coupled in an exponentially decaying way instead of harmonically as proposed in Giddings' coupling theory. In the low and high velocity limit both models converge, while a 12% difference can be observed in the (practically most relevant) intermediate range of reduced velocities. Explicit expressions for the A- and C-constants appearing in the exponential decay-based plate height expression have been derived for each of the different possible velocity bias levels (single through-pore and particle level, multi-particle level and trans-column level). These expressions allow to directly relate the band broadening originating from these different levels to the local fundamental transport parameters, hence offering the possibility to include a velocity-dependent and, if, needed retention factor-dependent transversal dispersion coefficient. Having developed the mathematics for the general case wherein a difference in retention equilibrium establishes between the two parallel zones, the effect of any possible local variations in packing density and/or retention capacity on the eddy-dispersion can be explicitly accounted for as well. It is furthermore also shown that, whereas the lumped transport parameter model used in the basic variant of the FPZ-model only provides a first approximation of the true decay constant, the model can be extended by introducing a constant correction factor to correctly account for the continuous transversal dispersion transport in the velocity bias zones. Copyright © 2013 Elsevier B.V. All rights reserved.

Correlation of the neutron star crust-core properties with the slope of the symmetry energy and the lead skin thickness

NASA Astrophysics Data System (ADS)

Pais, H.; Sulaksono, A.; Agrawal, B. K.; Providência, C.

2016-04-01

The correlations of the crust-core transition density and pressure in neutron stars with the slope of the symmetry energy and the neutron skin thickness are investigated, using different families of relativistic mean-field parametrizations with constant couplings and nonlinear terms mixing the σ - , ω - , and ρ -meson fields. It is shown that the modification of the density dependence of the symmetry energy, involving the σ or the ω meson, gives rise to different behaviors: the effect of the ω meson may also be reproduced within nonrelativistic phenomenological models, while the effect of the σ meson is essentially relativistic. Depending on the parametrization with σ -ρ or ω -ρ mixing terms, different values of the slope of the symmetry energy at saturation must be considered in order to obtain a neutron matter equation of state compatible with results from chiral effective field theory. This difference leads to different pressures at the crust-core transition density. A linear correlation between the transition density and the symmetry energy slope or the neutron skin thickness of the 208Pb nucleus is obtained, only when the ω meson is used to describe the density dependence of the symmetry energy. A comparison is made between the crust-core transition properties of neutron stars obtained by three different methods, the relativistic random phase approximation (RRPA), the Vlasov equation, and thermodynamical method. It is shown that the RRPA and the Vlasov methods predict similar transition densities for p n e β -equilibrium stellar matter.

1,2-Difluoroethane: the angular dependance on 1J(CF) coupling constants is independent of hyperconjugation.

PubMed

Freitas, Matheus P; Bühl, Michael; O'Hagan, David

2012-02-28

1,2-Difluoroethane is widely recognised to adopt a lower energy gauche rather than anti conformation; this gauche effect has its origin in hyperconjugation; however, surprisingly the (1)J(CF) coupling constant is not influenced by hyperconjugation; instead, its magnitude changes with the overall molecular dipole. This journal is © The Royal Society of Chemistry 2012

Computational Studies of Magnetically Doped Semiconductor Nanoclusters

NASA Astrophysics Data System (ADS)

Gutsev, Lavrenty Gennady

Spin-polarized unrestricted density functional theory is used to calculate the molecular properties of magnetic semiconductor quantum dots doped with 3d-metal atoms. We calculate total energies of the low spin antiferromagnetically coupled states using a spin-flipping algorithm leading to the broken-symmetry states. Given the novel nature of the materials studied, we simulate experimental observables such as hyperfine couplings, ionization/ energies, electron affinities, first and second order polarizabilities, band gaps and exchange coupling constants. Specifically, we begin our investigation with pure clusters of (CdSe )16 and demonstrate the dependence of molecular observables on geometrical structures. We also show that the many isomers of this cluster are energetically quite closely spaced, and thus it would be necessary to employ a battery of tests to experimentally distinguish them. Next, we discuss Mn-doping into the cage (CdSe)9 cluster as well as the zinc-blende stacking type cluster (CdSe)36. We show that the local exchange coupling mechanism is ligand-mediated superexchange and simulate the isotropic hyperfine constants. Finally, we discuss a novel study where (CdSe)9 is doped with Mn or Fe up to a full replacement of all the Cd's and discuss the transition points for the magnetic behavior and specifically the greatly differing band-gap shifts. We also outline an unexpected pattern in the polarizability of the material as metals are added and compare our results with the results from theoretical studies of the bulk material.

Zero-point corrections and temperature dependence of HD spin-spin coupling constants of heavy metal hydride and dihydrogen complexes calculated by vibrational averaging.

PubMed

Mort, Brendan C; Autschbach, Jochen

2006-08-09

Vibrational corrections (zero-point and temperature dependent) of the H-D spin-spin coupling constant J(HD) for six transition metal hydride and dihydrogen complexes have been computed from a vibrational average of J(HD) as a function of temperature. Effective (vibrationally averaged) H-D distances have also been determined. The very strong temperature dependence of J(HD) for one of the complexes, [Ir(dmpm)Cp*H2]2 + (dmpm = bis(dimethylphosphino)methane) can be modeled simply by the Boltzmann average of the zero-point vibrationally averaged JHD of two isomers. For this complex and four others, the vibrational corrections to JHD are shown to be highly significant and lead to improved agreement between theory and experiment in most cases. The zero-point vibrational correction is important for all complexes. Depending on the shape of the potential energy and J-coupling surfaces, for some of the complexes higher vibrationally excited states can also contribute to the vibrational corrections at temperatures above 0 K and lead to a temperature dependence. We identify different classes of complexes where a significant temperature dependence of J(HD) may or may not occur for different reasons. A method is outlined by which the temperature dependence of the HD spin-spin coupling constant can be determined with standard quantum chemistry software. Comparisons are made with experimental data and previously calculated values where applicable. We also discuss an example where a low-order expansion around the minimum of a complicated potential energy surface appears not to be sufficient for reproducing the experimentally observed temperature dependence.

Numerical simulation of freshwater/seawater interaction in a dual-permeability karst system with conduits: the development of discrete-continuum VDFST-CFP model

NASA Astrophysics Data System (ADS)

Xu, Zexuan; Hu, Bill

2016-04-01

Dual-permeability karst aquifers of porous media and conduit networks with significant different hydrological characteristics are widely distributed in the world. Discrete-continuum numerical models, such as MODFLOW-CFP and CFPv2, have been verified as appropriate approaches to simulate groundwater flow and solute transport in numerical modeling of karst hydrogeology. On the other hand, seawater intrusion associated with fresh groundwater resources contamination has been observed and investigated in numbers of coastal aquifers, especially under conditions of sea level rise. Density-dependent numerical models including SEAWAT are able to quantitatively evaluate the seawater/freshwater interaction processes. A numerical model of variable-density flow and solute transport - conduit flow process (VDFST-CFP) is developed to provide a better description of seawater intrusion and submarine groundwater discharge in a coastal karst aquifer with conduits. The coupling discrete-continuum VDFST-CFP model applies Darcy-Weisbach equation to simulate non-laminar groundwater flow in the conduit system in which is conceptualized and discretized as pipes, while Darcy equation is still used in continuum porous media. Density-dependent groundwater flow and solute transport equations with appropriate density terms in both conduit and porous media systems are derived and numerically solved using standard finite difference method with an implicit iteration procedure. Synthetic horizontal and vertical benchmarks are created to validate the newly developed VDFST-CFP model by comparing with other numerical models such as variable density SEAWAT, couplings of constant density groundwater flow and solute transport MODFLOW/MT3DMS and discrete-continuum CFPv2/UMT3D models. VDFST-CFP model improves the simulation of density dependent seawater/freshwater mixing processes and exchanges between conduit and matrix. Continuum numerical models greatly overestimated the flow rate under turbulent flow condition but discrete-continuum models provide more accurate results. Parameters sensitivities analysis indicates that conduit diameter and friction factor, matrix hydraulic conductivity and porosity are important parameters that significantly affect variable-density flow and solute transport simulation. The pros and cons of model assumptions, conceptual simplifications and numerical techniques in VDFST-CFP are discussed. In general, the development of VDFST-CFP model is an innovation in numerical modeling methodology and could be applied to quantitatively evaluate the seawater/freshwater interaction in coastal karst aquifers. Keywords: Discrete-continuum numerical model; Variable density flow and transport; Coastal karst aquifer; Non-laminar flow

π0 pole mass calculation in a strong magnetic field and lattice constraints

NASA Astrophysics Data System (ADS)

Avancini, Sidney S.; Farias, Ricardo L. S.; Benghi Pinto, Marcus; Tavares, William R.; Timóteo, Varese S.

2017-04-01

The π0 neutral meson pole mass is calculated in a strongly magnetized medium using the SU(2) Nambu-Jona-Lasinio model within the random phase approximation (RPA) at zero temperature and zero baryonic density. We employ a magnetic field dependent coupling, G (eB), fitted to reproduce lattice QCD results for the quark condensates. Divergent quantities are handled with a magnetic field independent regularization scheme in order to avoid unphysical oscillations. A comparison between the running and the fixed couplings reveals that the former produces results much closer to the predictions from recent lattice calculations. In particular, we find that the π0 meson mass systematically decreases when the magnetic field increases while the scalar mass remains almost constant. We also investigate how the magnetic background influences other mesonic properties such as fπ0 and gπ0qq.

Reverberant acoustic energy in auditoria that comprise systems of coupled rooms

NASA Astrophysics Data System (ADS)

Summers, Jason E.

2003-11-01

A frequency-dependent model for reverberant energy in coupled rooms is developed and compared with measurements for a 1:10 scale model and for Bass Hall, Ft. Worth, TX. At high frequencies, prior statistical-acoustics models are improved by geometrical-acoustics corrections for decay within sub-rooms and for energy transfer between sub-rooms. Comparisons of computational geometrical acoustics predictions based on beam-axis tracing with scale model measurements indicate errors resulting from tail-correction assuming constant quadratic growth of reflection density. Using ray tracing in the late part corrects this error. For mid-frequencies, the models are modified to account for wave effects at coupling apertures by including power transmission coefficients. Similarly, statical-acoustics models are improved through more accurate estimates of power transmission measurements. Scale model measurements are in accord with the predicted behavior. The edge-diffraction model is adapted to study transmission through apertures. Multiple-order scattering is theoretically and experimentally shown inaccurate due to neglect of slope diffraction. At low frequencies, perturbation models qualitatively explain scale model measurements. Measurements confirm relation of coupling strength to unperturbed pressure distribution on coupling surfaces. Measurements in Bass Hall exhibit effects of the coupled stage house. High frequency predictions of statistical acoustics and geometrical acoustics models and predictions of coupling apertures all agree with measurements.

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

Mota, D. F.; Salzano, V.; Capozziello, S.

We investigate whether there is any cosmological evidence for a scalar field with a mass and coupling to matter which change accordingly to the properties of the astrophysical system it ''lives in,'' without directly focusing on the underlying mechanism that drives the scalar field scale-dependent-properties. We assume a Yukawa type of coupling between the field and matter and also that the scalar-field mass grows with density, in order to overcome all gravity constraints within the Solar System. We analyze three different gravitational systems assumed as ''cosmological indicators'': supernovae type Ia, low surface brightness spiral galaxies and clusters of galaxies. Resultsmore » show (i) a quite good fit to the rotation curves of low surface brightness galaxies only using visible stellar and gas-mass components is obtained; (ii) a scalar field can fairly well reproduce the matter profile in clusters of galaxies, estimated by x-ray observations and without the need of any additional dark matter; and (iii) there is an intrinsic difficulty in extracting information about the possibility of a scale-dependent massive scalar field (or more generally about a varying gravitational constant) from supernovae type Ia.« less

Calculation of spin-densities within the context of density functional theory. The crucial role of the correlation functional

NASA Astrophysics Data System (ADS)

Filatov, Michael; Cremer, Dieter

2005-09-01

It is demonstrated that the LYP correlation functional is not suited to be used for the calculation of electron spin resonance hyperfine structure (HFS) constants, nuclear magnetic resonance spin-spin coupling constants, magnetic, shieldings and other properties that require a balanced account of opposite- and equal-spin correlation, especially in the core region. In the case of the HFS constants of alkali atoms, LYP exaggerates opposite-spin correlation effects thus invoking too strong in-out correlation effects, an exaggerated spin-polarization pattern in the core shells of the atoms, and, consequently, too large HFS constants. Any correlation functional that provides a balanced account of opposite- and equal-spin correlation leads to improved HFS constants, which is proven by comparing results obtained with the LYP and the PW91 correlation functional. It is suggested that specific response properties are calculated with the PW91 rather than the LYP correlation functional.

Quantum-gravity predictions for the fine-structure constant

NASA Astrophysics Data System (ADS)

Eichhorn, Astrid; Held, Aaron; Wetterich, Christof

2018-07-01

Asymptotically safe quantum fluctuations of gravity can uniquely determine the value of the gauge coupling for a large class of grand unified models. In turn, this makes the electromagnetic fine-structure constant calculable. The balance of gravity and matter fluctuations results in a fixed point for the running of the gauge coupling. It is approached as the momentum scale is lowered in the transplanckian regime, leading to a uniquely predicted value of the gauge coupling at the Planck scale. The precise value of the predicted fine-structure constant depends on the matter content of the grand unified model. It is proportional to the gravitational fluctuation effects for which computational uncertainties remain to be settled.

Finite-Size Effects in Non-neutral Two-Dimensional Coulomb Fluids

NASA Astrophysics Data System (ADS)

Šamaj, Ladislav

2017-07-01

Thermodynamic potential of a neutral two-dimensional (2D) Coulomb fluid, confined to a large domain with a smooth boundary, exhibits at any (inverse) temperature β a logarithmic finite-size correction term whose universal prefactor depends only on the Euler number of the domain and the conformal anomaly number c=-1. A minimal free boson conformal field theory, which is equivalent to the 2D symmetric two-component plasma of elementary ± e charges at coupling constant Γ =β e^2, was studied in the past. It was shown that creating a non-neutrality by spreading out a charge Qe at infinity modifies the anomaly number to c(Q,Γ ) = - 1 + 3Γ Q^2. Here, we study the effect of non-neutrality on the finite-size expansion of the free energy for another Coulomb fluid, namely the 2D one-component plasma (jellium) composed of identical pointlike e-charges in a homogeneous background surface charge density. For the disk geometry of the confining domain we find that the non-neutrality induces the same change of the anomaly number in the finite-size expansion. We derive this result first at the free-fermion coupling Γ ≡ β e^2=2 and then, by using a mapping of the 2D one-component plasma onto an anticommuting field theory formulated on a chain, for an arbitrary even coupling constant.

Hyperfine structure of 2Σ molecules containing alkaline-earth-metal atoms

NASA Astrophysics Data System (ADS)

Aldegunde, Jesus; Hutson, Jeremy M.

2018-04-01

Ultracold molecules with both electron spin and an electric dipole moment offer new possibilities in quantum science. We use density-functional theory to calculate hyperfine coupling constants for a selection of molecules important in this area, including RbSr, LiYb, RbYb, CaF, and SrF. We find substantial hyperfine coupling constants for the fermionic isotopes of the alkaline-earth-metal and Yb atoms. We discuss the hyperfine level patterns and Zeeman splittings expected for these molecules. The results will be important both to experiments aimed at forming ultracold open-shell molecules and to their applications.

Dark matter and cosmology

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

Schramm, D.N.

1992-03-01

The cosmological dark matter problem is reviewed. The Big Bang Nucleosynthesis constraints on the baryon density are compared with the densities implied by visible matter, dark halos, dynamics of clusters, gravitational lenses, large-scale velocity flows, and the {Omega} = 1 flatness/inflation argument. It is shown that (1) the majority of baryons are dark; and (2) non-baryonic dark matter is probably required on large scales. It is also noted that halo dark matter could be either baryonic or non-baryonic. Descrimination between ``cold`` and ``hot`` non-baryonic candidates is shown to depend on the assumed ``seeds`` that stimulate structure formation. Gaussian density fluctuations,more » such as those induced by quantum fluctuations, favor cold dark matter, whereas topological defects such as strings, textures or domain walls may work equally or better with hot dark matter. A possible connection between cold dark matter, globular cluster ages and the Hubble constant is mentioned. Recent large-scale structure measurements, coupled with microwave anisotropy limits, are shown to raise some questions for the previously favored density fluctuation picture. Accelerator and underground limits on dark matter candidates are also reviewed.« less

Dark matter and cosmology

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

Schramm, D.N.

1992-03-01

The cosmological dark matter problem is reviewed. The Big Bang Nucleosynthesis constraints on the baryon density are compared with the densities implied by visible matter, dark halos, dynamics of clusters, gravitational lenses, large-scale velocity flows, and the {Omega} = 1 flatness/inflation argument. It is shown that (1) the majority of baryons are dark; and (2) non-baryonic dark matter is probably required on large scales. It is also noted that halo dark matter could be either baryonic or non-baryonic. Descrimination between cold'' and hot'' non-baryonic candidates is shown to depend on the assumed seeds'' that stimulate structure formation. Gaussian density fluctuations,more » such as those induced by quantum fluctuations, favor cold dark matter, whereas topological defects such as strings, textures or domain walls may work equally or better with hot dark matter. A possible connection between cold dark matter, globular cluster ages and the Hubble constant is mentioned. Recent large-scale structure measurements, coupled with microwave anisotropy limits, are shown to raise some questions for the previously favored density fluctuation picture. Accelerator and underground limits on dark matter candidates are also reviewed.« less

Dark matter and cosmology

NASA Astrophysics Data System (ADS)

Schramm, David N.

1992-07-01

The cosmological dark matter problem is reviewed. The Big Bang Nucleosynthesis constraints on the baryon density are compared with the densities implied by visible matter, dark halos, dynamics of clusters, gravitational lenses, large-scale velocity flows, and the Ω = 1 flatness/inflation argument. It is shown that (1) the majority of baryons are dark; and (2) non-baryonic dark matter is probably required on large scales. It is also noted that halo dark matter could be either baryonic or non-baryonic. Descrimination between ``cold'' and ``hot'' non-baryonic candidates is shown to depend on the assumed ``seeds'' that stimulate structure formation. Gaussian density fluctuations, such as those induced by quantum fluctuations, favor cold dark matter, whereas topological defects such as strings, textures or domain walls may work equally or better with hot dark matter. A possible connection between cold dark matter, globular cluster ages and the Hubble constant is mentioned. Recent large-scale structure measurements, coupled with microwave anisotropy limits, are shown to raise some questions for the previously favored density fluctuation picture. Accelerator and underground limits on dark matter candidates are also reviewed.

Dark matter and cosmology

NASA Astrophysics Data System (ADS)

Schramm, D. N.

1992-03-01

The cosmological dark matter problem is reviewed. The Big Bang nucleosynthesis constraints on the baryon density are compared with the densities implied by visible matter, dark halos, dynamics of clusters, gravitational lenses, large-scale velocity flows, and the omega = 1 flatness/inflation argument. It is shown that (1) the majority of baryons are dark; and (2) non-baryonic dark matter is probably required on large scales. It is also noted that halo dark matter could be either baryonic or non-baryonic. Descrimination between 'cold' and 'hot' non-baryonic candidates is shown to depend on the assumed 'seeds' that stimulate structure formation. Gaussian density fluctuations, such as those induced by quantum fluctuations, favor cold dark matter, whereas topological defects such as strings, textures or domain walls may work equally or better with hot dark matter. A possible connection between cold dark matter, globular cluster ages, and the Hubble constant is mentioned. Recent large-scale structure measurements, coupled with microwave anisotropy limits, are shown to raise some questions for the previously favored density fluctuation picture. Accelerator and underground limits on dark matter candidates are also reviewed.

Affine group formulation of the Standard Model coupled to gravity

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

Chou, Ching-Yi, E-mail: l2897107@mail.ncku.edu.tw; Ita, Eyo, E-mail: ita@usna.edu; Soo, Chopin, E-mail: cpsoo@mail.ncku.edu.tw

In this work we apply the affine group formalism for four dimensional gravity of Lorentzian signature, which is based on Klauder’s affine algebraic program, to the formulation of the Hamiltonian constraint of the interaction of matter and all forces, including gravity with non-vanishing cosmological constant Λ, as an affine Lie algebra. We use the hermitian action of fermions coupled to gravitation and Yang–Mills theory to find the density weight one fermionic super-Hamiltonian constraint. This term, combined with the Yang–Mills and Higgs energy densities, are composed with York’s integrated time functional. The result, when combined with the imaginary part of themore » Chern–Simons functional Q, forms the affine commutation relation with the volume element V(x). Affine algebraic quantization of gravitation and matter on equal footing implies a fundamental uncertainty relation which is predicated upon a non-vanishing cosmological constant. -- Highlights: •Wheeler–DeWitt equation (WDW) quantized as affine algebra, realizing Klauder’s program. •WDW formulated for interaction of matter and all forces, including gravity, as affine algebra. •WDW features Hermitian generators in spite of fermionic content: Standard Model addressed. •Constructed a family of physical states for the full, coupled theory via affine coherent states. •Fundamental uncertainty relation, predicated on non-vanishing cosmological constant.« less

Signatures of van der Waals binding: A coupling-constant scaling analysis

NASA Astrophysics Data System (ADS)

Jiao, Yang; Schröder, Elsebeth; Hyldgaard, Per

2018-02-01

The van der Waals (vdW) density functional (vdW-DF) method [Rep. Prog. Phys. 78, 066501 (2015), 10.1088/0034-4885/78/6/066501] describes dispersion or vdW binding by tracking the effects of an electrodynamic coupling among pairs of electrons and their associated exchange-correlation holes. This is done in a nonlocal-correlation energy term Ecnl, which permits density functional theory calculation in the Kohn-Sham scheme. However, to map the nature of vdW forces in a fully interacting materials system, it is necessary to also account for associated kinetic-correlation energy effects. Here, we present a coupling-constant scaling analysis, which permits us to compute the kinetic-correlation energy Tcnl that is specific to the vdW-DF account of nonlocal correlations. We thus provide a more complete spatially resolved analysis of the electrodynamical-coupling nature of nonlocal-correlation binding, including vdW attraction, in both covalently and noncovalently bonded systems. We find that kinetic-correlation energy effects play a significant role in the account of vdW or dispersion interactions among molecules. Furthermore, our mapping shows that the total nonlocal-correlation binding is concentrated to pockets in the sparse electron distribution located between the material fragments.

Interface thermal conductance of van der Waals monolayers on amorphous substrates

NASA Astrophysics Data System (ADS)

Correa, Gabriela C.; Foss, Cameron J.; Aksamija, Zlatan

2017-03-01

Heterostructures based on atomic monolayers are emerging as leading materials for future energy efficient and multifunctional electronics. Due to the single atom thickness of monolayers, their properties are strongly affected by interactions with the external environment. We develop a model for interface thermal conductance (ITC) in an atomic monolayer van der Waals bonded to a disordered substrate. Graphene on SiO2 is initially used in our model and contrasted against available experimental data; the model is then applied to monolayer molybdenum disulfide (MoS2) on SiO2 substrate. Our findings show the dominant carrier of heat in both graphene and MoS2 in the cross-plane direction is the flexural (ZA) phonon mode, owing to the large overlap between graphene ZA and substrate vibrational density of states. The rate of phonon transfer across the interface depends quadratically on the substrate coupling constant K a , but this interaction also causes a lifting of the lowest flexural phonon modes. As a result, ITC depends roughly linearly on the strength of the coupling between a monolayer and its substrate. We conclude that, in both graphene and MoS2 on SiO2, substrate adhesion plays a strong role in determining ITC, requiring further study of substrate coupling in TMDCs.

Greybody factors for a spherically symmetric Einstein-Gauss-Bonnet-de Sitter black hole

NASA Astrophysics Data System (ADS)

Zhang, Cheng-Yong; Li, Peng-Cheng; Chen, Bin

2018-02-01

We study the greybody factors of the scalar fields in spherically symmetric Einstein-Gauss-Bonnet-de Sitter black holes in higher dimensions. We derive the greybody factors analytically for both minimally and nonminimally coupled scalar fields. Moreover, we discuss the dependence of the greybody factor on various parameters including the angular momentum number, the nonminimally coupling constant, the spacetime dimension, the cosmological constant, and the Gauss-Bonnet coefficient in detail. We find that the nonminimal coupling may suppress the greybody factor and the Gauss-Bonnet coupling could enhance it, but they both suppress the energy emission rate of Hawking radiation.

Spinor Field Nonlinearity and Space-Time Geometry

NASA Astrophysics Data System (ADS)

Saha, Bijan

2018-03-01

Within the scope of Bianchi type VI,VI0,V, III, I, LRSBI and FRW cosmological models we have studied the role of nonlinear spinor field on the evolution of the Universe and the spinor field itself. It was found that due to the presence of non-trivial non-diagonal components of the energy-momentum tensor of the spinor field in the anisotropic space-time, there occur some severe restrictions both on the metric functions and on the components of the spinor field. In this report we have considered a polynomial nonlinearity which is a function of invariants constructed from the bilinear spinor forms. It is found that in case of a Bianchi type-VI space-time, depending of the sign of self-coupling constants, the model allows either late time acceleration or oscillatory mode of evolution. In case of a Bianchi VI 0 type space-time due to the specific behavior of the spinor field we have two different scenarios. In one case the invariants constructed from bilinear spinor forms become trivial, thus giving rise to a massless and linear spinor field Lagrangian. This case is equivalent to the vacuum solution of the Bianchi VI 0 type space-time. The second case allows non-vanishing massive and nonlinear terms and depending on the sign of coupling constants gives rise to accelerating mode of expansion or the one that after obtaining some maximum value contracts and ends in big crunch, consequently generating space-time singularity. In case of a Bianchi type-V model there occur two possibilities. In one case we found that the metric functions are similar to each other. In this case the Universe expands with acceleration if the self-coupling constant is taken to be a positive one, whereas a negative coupling constant gives rise to a cyclic or periodic solution. In the second case the spinor mass and the spinor field nonlinearity vanish and the Universe expands linearly in time. In case of a Bianchi type-III model the space-time remains locally rotationally symmetric all the time, though the isotropy of space-time can be attained for a large proportionality constant. As far as evolution is concerned, depending on the sign of coupling constant the model allows both accelerated and oscillatory mode of expansion. A negative coupling constant leads to an oscillatory mode of expansion, whereas a positive coupling constant generates expanding Universe with late time acceleration. Both deceleration parameter and EoS parameter in this case vary with time and are in agreement with modern concept of space-time evolution. In case of a Bianchi type-I space-time the non-diagonal components lead to three different possibilities. In case of a full BI space-time we find that the spinor field nonlinearity and the massive term vanish, hence the spinor field Lagrangian becomes massless and linear. In two other cases the space-time evolves into either LRSBI or FRW Universe. If we consider a locally rotationally symmetric BI( LRSBI) model, neither the mass term nor the spinor field nonlinearity vanishes. In this case depending on the sign of coupling constant we have either late time accelerated mode of expansion or oscillatory mode of evolution. In this case for an expanding Universe we have asymptotical isotropization. Finally, in case of a FRW model neither the mass term nor the spinor field nonlinearity vanishes. Like in LRSBI case we have either late time acceleration or cyclic mode of evolution. These findings allow us to conclude that the spinor field is very sensitive to the gravitational one.

Direct Determinations of the πNN Coupling Constants

NASA Astrophysics Data System (ADS)

Ericson, T. E. O.; Loiseau, B.

1998-11-01

A novel extrapolation method has been used to deduce directly the charged πN N coupling constant from backward np differential scattering cross sections. The extracted value, g2c = 14.52(0.26) is higher than the indirectly deduced values obtained in nucleon-nucleon energy-dependent partial-wave analyses. Our preliminary direct value from a reanalysis of the GMO sum-rule points to an intermediate value of g2c about 13.97(30).

Calculation of the exchange coupling constants of copper binuclear systems based on spin-flip constricted variational density functional theory.

PubMed

Zhekova, Hristina R; Seth, Michael; Ziegler, Tom

2011-11-14

We have recently developed a methodology for the calculation of exchange coupling constants J in weakly interacting polynuclear metal clusters. The method is based on unrestricted and restricted second order spin-flip constricted variational density functional theory (SF-CV(2)-DFT) and is here applied to eight binuclear copper systems. Comparison of the SF-CV(2)-DFT results with experiment and with results obtained from other DFT and wave function based methods has been made. Restricted SF-CV(2)-DFT with the BH&HLYP functional yields consistently J values in excellent agreement with experiment. The results acquired from this scheme are comparable in quality to those obtained by accurate multi-reference wave function methodologies such as difference dedicated configuration interaction and the complete active space with second-order perturbation theory. © 2011 American Institute of Physics

Opening up the QCD axion window

NASA Astrophysics Data System (ADS)

Agrawal, Prateek; Marques-Tavares, Gustavo; Xue, Wei

2018-03-01

We present a new mechanism to deplete the energy density of the QCD axion, making decay constants as high as f a ≃ 1017 GeV viable for generic initial conditions. In our setup, the axion couples to a massless dark photon with a coupling that is moderately stronger than the axion coupling to gluons. Dark photons are produced copiously through a tachyonic instability when the axion field starts oscillating, and an exponential suppression of the axion density can be achieved. For a large part of the parameter space this dark radiation component of the universe can be observable in upcoming CMB experiments. Such dynamical depletion of the axion density ameliorates the isocurvature bound on the scale of inflation. The depletion also amplifies the power spectrum at scales that enter the horizon before particle production begins, potentially leading to axion miniclusters.

NMR shielding and spin–rotation constants of {sup 175}LuX (X = {sup 19}F, {sup 35}Cl, {sup 79}Br, {sup 127}I) molecules

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

Demissie, Taye B.

2015-12-31

This presentation demonstrates the relativistic effects on the spin-rotation constants, absolute nuclear magnetic resonance (NMR) shielding constants and shielding spans of {sup 175}LuX (X = {sup 19}F, {sup 35}Cl, {sup 79}Br, {sup 127}I) molecules. The results are obtained from calculations performed using density functional theory (non-relativistic and four-component relativistic) and coupled-cluster calculations. The spin-rotation constants are compared with available experimental values. In most of the molecules studied, relativistic effects make an order of magnitude difference on the NMR absolute shielding constants.

Influence of defects on the absorption edge of InN thin films: The band gap value

NASA Astrophysics Data System (ADS)

Thakur, J. S.; Danylyuk, Y. V.; Haddad, D.; Naik, V. M.; Naik, R.; Auner, G. W.

2007-07-01

We investigate the optical-absorption spectra of InN thin films whose electron density varies from ˜1017tõ1021cm-3 . The low-density films are grown by molecular-beam-epitaxy deposition while highly degenerate films are grown by plasma-source molecular-beam epitaxy. The optical-absorption edge is found to increase from 0.61to1.90eV as the carrier density of the films is increased from low to high density. Since films are polycrystalline and contain various types of defects, we discuss the band gap values by studying the influence of electron degeneracy, electron-electron, electron-ionized impurities, and electron-LO-phonon interaction self-energies on the spectral absorption coefficients of these films. The quasiparticle self-energies of the valence and conduction bands are calculated using dielectric screening within the random-phase approximation. Using one-particle Green’s function analysis, we self-consistently determine the chemical potential for films by coupling equations for the chemical potential and the single-particle scattering rate calculated within the effective-mass approximation for the electron scatterings from ionized impurities and LO phonons. By subtracting the influence of self-energies and chemical potential from the optical-absorption edge energy, we estimate the intrinsic band gap values for the films. We also determine the variations in the calculated band gap values due to the variations in the electron effective mass and static dielectric constant. For the lowest-density film, the estimated band gap energy is ˜0.59eV , while for the highest-density film, it varies from ˜0.60tõ0.68eV depending on the values of electron effective mass and dielectric constant.

Efficient calculation of nuclear spin-rotation constants from auxiliary density functional theory.

PubMed

Zuniga-Gutierrez, Bernardo; Camacho-Gonzalez, Monica; Bendana-Castillo, Alfonso; Simon-Bastida, Patricia; Calaminici, Patrizia; Köster, Andreas M

2015-09-14

The computation of the spin-rotation tensor within the framework of auxiliary density functional theory (ADFT) in combination with the gauge including atomic orbital (GIAO) scheme, to treat the gauge origin problem, is presented. For the spin-rotation tensor, the calculation of the magnetic shielding tensor represents the most demanding computational task. Employing the ADFT-GIAO methodology, the central processing unit time for the magnetic shielding tensor calculation can be dramatically reduced. In this work, the quality of spin-rotation constants obtained with the ADFT-GIAO methodology is compared with available experimental data as well as with other theoretical results at the Hartree-Fock and coupled-cluster level of theory. It is found that the agreement between the ADFT-GIAO results and the experiment is good and very similar to the ones obtained by the coupled-cluster single-doubles-perturbative triples-GIAO methodology. With the improved computational performance achieved, the computation of the spin-rotation tensors of large systems or along Born-Oppenheimer molecular dynamics trajectories becomes feasible in reasonable times. Three models of carbon fullerenes containing hundreds of atoms and thousands of basis functions are used for benchmarking the performance. Furthermore, a theoretical study of temperature effects on the structure and spin-rotation tensor of the H(12)C-(12)CH-DF complex is presented. Here, the temperature dependency of the spin-rotation tensor of the fluorine nucleus can be used to identify experimentally the so far unknown bent isomer of this complex. To the best of our knowledge this is the first time that temperature effects on the spin-rotation tensor are investigated.

Determination of the strong coupling constant from jet rates in deep inelastic scattering

NASA Astrophysics Data System (ADS)

Ahmed, T.; Aid, S.; Andreev, V.; Andrieu, B.; Appuhn, R.-D.; Arpagaus, M.; Babaev, A.; Baehr, J.; Bán, J.; Baranov, P.; Barrelet, E.; Bartel, W.; Barth, M.; Bassler, U.; Beck, H. P.; Behrend, H.-J.; Belousov, A.; Berger, Ch.; Bergstein, H.; Bernardi, G.; Bernet, R.; Bertrand-Coremans, G.; Besançon, M.; Beyer, R.; Biddulph, P.; Bizot, J. C.; Blobel, V.; Borras, K.; Botterweck, F.; Boudry, V.; Braemer, A.; Brasse, F.; Braunschweig, W.; Brisson, V.; Bruncko, D.; Brune, C.; Buchholz, R.; Büngener, L.; Bürger, J.; Büsser, F. W.; Buniatian, A.; Burke, S.; Buschhorn, G.; Campbell, A. J.; Carli, T.; Charles, F.; Clarke, D.; Clegg, A. B.; Clerbaux, B.; Colombo, M.; Contreras, J. G.; Cormack, C.; Coughlan, J. A.; Courau, A.; Coutures, Ch.; Cozzika, G.; Criegee, L.; Cussans, D. G.; Cvach, J.; Dagoret, S.; Dainton, J. B.; Danilov, M.; Dau, W. D.; Daum, K.; David, M.; Deffur, E.; Delcourt, B.; Del Buono, L.; De Roeck, A.; De Wolf, E. A.; Di Nezza, P.; Dollfus, C.; Dowell, J. D.; Dreis, H. B.; Droutskoi, A.; Duboc, J.; Düllmann, D.; Dünger, O.; Duhm, H.; Ebert, J.; Ebert, T. R.; Eckerlin, G.; Efremenko, V.; Egli, S.; Ehrlichmann, H.; Eichenberger, S.; Eichler, R.; Eisele, F.; Eisenhandler, E.; Ellison, R. J.; Elsen, E.; Erdmann, M.; Erdmann, W.; Evrard, E.; Favart, L.; Fedotov, A.; Feeken, D.; Felst, R.; Feltesse, J.; Ferencei, J.; Ferrarotto, F.; Flamm, K.; Fleischer, M.; Flieser, M.; Flügge, G.; Fomenko, A.; Fominykh, B.; Forbush, M.; Formánek, J.; Foster, J. M.; Franke, G.; Fretwurst, E.; Gabathuler, E.; Gabathuler, K.; Gamerdinger, K.; Garvey, J.; Gayler, J.; Gebauer, M.; Gellrich, A.; Genzel, H.; Gerhards, R.; Goerlach, U.; Goerlich, L.; Gogitidze, N.; Goldberg, M.; Goldner, D.; Gonzalez-Pineiro, B.; Gorelov, I.; Goritchev, P.; Grab, C.; Grässler, H.; Grässler, R.; Greenshaw, T.; Grindhammer, G.; Gruber, A.; Gruber, C.; Haack, J.; Haidt, D.; Hajduk, L.; Hamon, O.; Hampel, M.; Hanlon, E. M.; Hapke, M.; Haynes, W. J.; Heatherington, J.; Heinzelmann, G.; Henderson, R. C. W.; Henschel, H.; Herma, R.; Herynek, I.; Hess, M. F.; Hildesheim, W.; Hill, P.; Hill, K. H.; Hilton, C. D.; Hladký, J.; Hoeger, K. C.; Höppner, M.; Horisberger, R.; Huet, Ph.; Hufnagel, H.; Ibbotson, M.; Itterbeck, H.; Jabiol, M.-A.; Jacholkowska, A.; Jacobsson, C.; Jaffre, M.; Janoth, J.; Jansen, T.; Jönsson, L.; Johannsen, K.; Johnson, D. P.; Johnson, L.; Jung, H.; Kalmus, P. I. P.; Kant, D.; Kaschowitz, R.; Kasselmann, P.; Kathage, U.; Kaufmann, H. H.; Kazarian, S.; Kenyon, I. R.; Kermiche, S.; Keuler, C.; Kiesling, C.; Klein, M.; Kleinwort, C.; Knies, G.; Ko, W.; Köhler, T.; Köhne, J. H.; Kolanoski, H.; Kole, F.; Kolya, S. D.; Korbel, V.; Korn, M.; Kostka, P.; Kotelnikov, S. K.; Krämerkämper, T.; Krasny, M. W.; Krehbiel, H.; Krücker, D.; Krüger, U.; Krüner-Marquis, U.; Kubenka, J. P.; Küster, H.; Kuhlen, M.; Kurča, T.; Kurzhöfer, J.; Kuznik, B.; Lacour, D.; Lamarche, F.; Lander, R.; Landon, M. P. J.; Lange, W.; Lanius, P.; Laporte, J.-F.; Lebedev, A.; Leverenz, C.; Levonian, S.; Ley, Ch.; Lindner, A.; Lindström, G.; Linsel, F.; Lipinski, J.; List, B.; Loch, P.; Lohmander, H.; Lopez, G. C.; Lubimov, V.; Lüke, D.; Magnussen, N.; Malinovski, E.; Mani, S.; Maraček, R.; Marage, P.; Marks, J.; Marshall, R.; Martens, J.; Martin, R.; Martyn, H.-U.; Martyniak, J.; Masson, S.; Mavroidis, T.; Maxfield, S. J.; McMahon, S. J.; Mehta, A.; Meier, K.; Mercer, D.; Merz, T.; Meyer, C. A.; Meyer, H.; Meyer, J.; Mikocki, S.; Milstead, D.; Moreau, F.; Morris, J. V.; Müller, G.; Müller, K.; Murín, P.; Nagovizin, V.; Nahnhauer, R.; Naroska, B.; Naumann, Th.; Newman, P. R.; Newton, D.; Neyret, D.; Nguyen, H. K.; Niebergall, F.; Niebuhr, C.; Nisius, R.; Nowak, G.; Noyes, G. W.; Nyberg-Werther, M.; Oakden, M.; Oberlack, H.; Obrock, U.; Olsson, J. E.; Panaro, E.; Panitch, A.; Pascaud, C.; Patel, G. D.; Peppel, E.; Perez, E.; Phillips, J. P.; Pichler, Ch.; Pitzl, D.; Pope, G.; Prell, S.; Prosi, R.; Rädel, G.; Raupach, F.; Reimer, P.; Reinshagen, S.; Ribarics, P.; Rick, H.; Riech, V.; Riedlberger, J.; Riess, S.; Rietz, M.; Robertson, S. M.; Robmann, P.; Roloff, H. E.; Roosen, R.; Rosenbauer, K.; Rostovtsev, A.; Rouse, F.; Royon, C.; Rüter, K.; Rusakov, S.; Rybicki, K.; Rylko, R.; Sahlmann, N.; Sanchez, E.; Sankey, D. P. C.; Savitsky, M.; Schacht, P.; Schiek, S.; Schleper, P.; von Schlippe, W.; Schmidt, C.; Schmidt, D.; Schmidt, G.; Schöning, A.; Schröder, V.; Schuhmann, E.; Schwab, B.; Schwind, A.; Seehausen, U.; Sefkow, F.; Seidel, M.; Sell, R.; Semenov, A.; Shekelyan, V.; Sheviakov, I.; Shooshtari, H.; Shtarkov, L. N.; Siegmon, G.; Siewert, U.; Sirois, Y.; Skillicorn, I. O.; Smirnov, P.; Smith, J. R.; Soloviev, Y.; Spitzer, H.; Starosta, R.; Steenbock, M.; Steffen, P.; Steinberg, R.; Stella, B.; Stephens, K.; Stier, J.; Stiewe, J.; Stösslein, U.; Strachota, J.; Straumann, U.; Struczinski, W.; Sutton, J. P.; Tapprogge, S.; Taylor, R. E.; Tchernyshov, V.; Thiebaux, C.; Thompson, G.; Truöl, P.; Turnau, J.; Tutas, J.; Uelkes, P.; Usik, A.; Valkár, S.; Valkárová, A.; Vallée, C.; Van Esch, P.; Van Mechelen, P.; Vartapetian, A.; Vazdik, Y.; Vecko, M.; Verrecchia, P.; Villet, G.; Wacker, K.; Wagener, A.; Wagener, M.; Walker, I. W.; Walther, A.; Weber, G.; Weber, M.; Wegener, D.; Wegner, A.; Wellisch, H. P.; West, L. R.; Willard, S.; Winde, M.; Winter, G.-G.; Wright, A. E.; Wünsch, E.; Wulff, N.; Yiou, T. P.; Žáček, J.; Zarbock, D.; Zhang, Z.; Zhokin, A.; Zimmer, M.; Zimmermann, W.; Zomer, F.; Zuber, K.; H1 Collaboration

1995-02-01

Jet rates in deep inelastic electron proton scattering are studied with the H1 detector at HERA for momentum transfers squared between 10 and 4000 GeV 2. It is shown that they can be quantitatively described by perturbative QCD in next to leading order making use of the parton densities of the proton and with the strong coupling constant αs as a free parameter. The measured value, αs( MZ2) = 0.123 ± 0.018, is in agreement both with determinations from e+e- annihilation at LEP using the same observable and with the world average.

17O nuclear quadrupole coupling constants of water bound to a metal ion: A gadolinium(III) case study

NASA Astrophysics Data System (ADS)

Yazyev, Oleg V.; Helm, Lothar

2006-08-01

Rotational correlation times of metal ion aqua complexes can be determined from O17 NMR relaxation rates if the quadrupole coupling constant of the bound water oxygen-17 nucleus is known. The rotational correlation time is an important parameter for the efficiency of Gd3+ complexes as magnetic resonance imaging contrast agents. Using a combination of density functional theory with classical and Car-Parrinello molecular dynamics simulations we performed a computational study of the O17 quadrupole coupling constants in model aqua ions and the [Gd(DOTA)(H2O)]- complex used in clinical diagnostics. For the inner sphere water molecule in the [Gd(DOTA)(H2O)]- complex the determined quadrupole coupling parameter χ√1+η2/3 of 8.7MHz is very similar to that of the liquid water (9.0MHz ). Very close values were also predicted for the the homoleptic aqua ions of Gd3+ and Ca2+. We conclude that the O17 quadrupole coupling parameters of water molecules coordinated to closed shell and lanthanide metal ions are similar to water molecules in the liquid state.

A glucose bio-battery prototype based on a GDH/poly(methylene blue) bioanode and a graphite cathode with an iodide/tri-iodide redox couple.

PubMed

Wang, Jen-Yuan; Nien, Po-Chin; Chen, Chien-Hsiao; Chen, Lin-Chi; Ho, Kuo-Chuan

2012-07-01

A glucose bio-battery prototype independent of oxygen is proposed based on a glucose dehydrogenase (GDH) bioanode and a graphite cathode with an iodide/tri-iodide redox couple. At the bioanode, a NADH electrocatalyst, poly(methylene blue) (PMB), which can be easily grown on the electrode (screen-printed carbon paste electrode, SPCE) by electrodeposition, is harnessed and engineered. We find that carboxylated multi-walled carbon nanotubes (MWCNTs) are capable of significantly increasing the deposition amount of PMB and thus enhancing the PMB's electrocatalysis of NADH oxidation and the glucose bio-battery's performance. The choice of the iodide/tri-iodide redox couple eliminates the dependence of oxygen for this bio-battery, thus enabling the bio-battery with a constant current-output feature similar to that of the solar cells. The present glucose bio-battery prototype can attain a maximum power density of 2.4 μW/cm(2) at 25 °C. Crown Copyright © 2012. Published by Elsevier Ltd. All rights reserved.

Dual of the Janus solution: An interface conformal field theory

NASA Astrophysics Data System (ADS)

Clark, A. B.; Freedman, D. Z.; Karch, A.; Schnabl, M.

2005-03-01

We propose and study a specific gauge theory dual of the smooth, nonsupersymmetric (and apparently stable) Janus solution of Type IIB supergravity found in Bak et al. [J. High Energy Phys., JHEPFG, 1029-8479 05 (2003) 072]. The dual field theory is N=4 SYM theory on two half-spaces separated by a planar interface with different coupling constants in each half-space. We assume that the position dependent coupling multiplies the operator L' which is the fourth descendent of the primary TrX{IXJ} and closely related to the N=4 Lagrangian density. At the classical level supersymmetry is broken explicitly, but SO(3,2) conformal symmetry is preserved. We use conformal perturbation theory to study various correlation functions to first and second order in the discontinuity of g2YM, confirming quantum level conformal symmetry. Certain quantities such as the vacuum expectation value are protected to all orders in g2YMN, and we find perfect agreement between the weak coupling value in the gauge theory and the strong coupling gravity result. SO(3,2) symmetry requires vanishing vacuum energy, =0, and this is confirmed in first order in the discontinuity.

Pulse echo and combined resonance techniques: a full set of LGT acoustic wave constants and temperature coefficients.

PubMed

Sturtevant, Blake T; Davulis, Peter M; da Cunha, Mauricio Pereira

2009-04-01

This work reports on the determination of langatate elastic and piezoelectric constants and their associated temperature coefficients employing 2 independent methods, the pulse echo overlap (PEO) and a combined resonance technique (CRT) to measure bulk acoustic wave (BAW) phase velocities. Details on the measurement techniques are provided and discussed, including the analysis of the couplant material in the PEO technique used to couple signal to the sample, which showed to be an order of magnitude more relevant than the experimental errors involved in the data extraction. At room temperature, elastic and piezoelectric constants were extracted by the PEO and the CRT methods and showed results consistent to within a few percent for the elastic constants. Both raw acquired data and optimized constants, based on minimization routines applied to all the modes involved in the measurements, are provided and discussed. Comparison between the elastic constants and their temperature behavior with the literature reveals the recent efforts toward the consistent growth and characterization of LGT, in spite of significant variations (between 1 and 30%) among the constants extracted by different groups at room temperature. The density, dielectric permittivity constants, and respective temperature coefficients used in this work have also been independently determined based on samples from the same crystal boule. The temperature behavior of the BAW modes was extracted using the CRT technique, which has the advantage of not relying on temperature dependent acoustic couplants. Finally, the extracted temperature coefficients for the elastic and piezoelectric constants between room temperature and 120 degrees C are reported and discussed in this work.

Self-acceleration in scalar-bimetric theories

NASA Astrophysics Data System (ADS)

Brax, Philippe; Valageas, Patrick

2018-05-01

We describe scalar-bimetric theories where the dynamics of the Universe are governed by two separate metrics, each with an Einstein-Hilbert term. In this setting, the baryonic and dark matter components of the Universe couple to metrics which are constructed as functions of these two gravitational metrics. More precisely, the two metrics coupled to matter are obtained by a linear combination of their vierbeins, with scalar-dependent coefficients. The scalar field, contrary to dark-energy models, does not have a potential of which the role is to mimic a late-time cosmological constant. The late-time acceleration of the expansion of the Universe can be easily obtained at the background level in these models by appropriately choosing the coupling functions appearing in the decomposition of the vierbeins for the baryonic and dark matter metrics. We explicitly show how the concordance model can be retrieved with negligible scalar kinetic energy. This requires the scalar coupling functions to show variations of order unity during the accelerated expansion era. This leads in turn to deviations of order unity for the effective Newton constants and a fifth force that is of the same order as Newtonian gravity, with peculiar features. The baryonic and dark matter self-gravities are amplified although the gravitational force between baryons and dark matter is reduced and even becomes repulsive at low redshift. This slows down the growth of baryonic density perturbations on cosmological scales, while dark matter perturbations are enhanced. These scalar-bimetric theories have a perturbative cutoff scale of the order of 1 AU, which prevents a precise comparison with Solar System data. On the other hand, we can deduce strong requirements on putative UV completions by analyzing the stringent constraints in the Solar System. Hence, in our local environment, the upper bound on the time evolution of Newton's constant requires an efficient screening mechanism that both damps the fifth force on small scales and decouples the local value of Newton constant from its cosmological value. This cannot be achieved by a quasistatic chameleon mechanism and requires going beyond the quasistatic regime and probably using derivative screenings, such as Kmouflage or Vainshtein screening, on small scales.

Use of Ground Penetrating Radar at the FAA's National Airport Pavement Test Facility

NASA Astrophysics Data System (ADS)

Injun, Song

2015-04-01

The Federal Aviation Administration (FAA) in the United States has used a ground-coupled Ground Penetrating Radar (GPR) at the National Airport Pavement Test Facility (NAPTF) since 2005. One of the primary objectives of the testing at the facility is to provide full-scale pavement response and failure information for use in airplane landing gear design and configuration studies. During the traffic testing at the facility, a GSSI GPR system was used to develop new procedures for monitoring Hot Mix Asphalt (HMA) pavement density changes that is directly related to pavement failure. After reviewing current setups for data acquisition software and procedures for identifying different pavement layers, dielectric constant and pavement thickness were selected as dominant parameters controlling HMA properties provided by GPR. A new methodology showing HMA density changes in terms of dielectric constant variations, called dielectric sweep test, was developed and applied in full-scale pavement test. The dielectric constant changes were successfully monitored with increasing airplane traffic numbers. The changes were compared to pavement performance data (permanent deformation). The measured dielectric constants based on the known HMA thicknesses were also compared with computed dielectric constants using an equation from ASTM D4748-98 Standard Test Method for Determining the Thickness of Bound Pavement Layers Using Short-Pulse Radar. Six inches diameter cylindrical cores were taken after construction and traffic testing for the HMA layer bulk specific gravity. The measured bulk specific gravity was also compared to monitor HMA density changes caused by aircraft traffic conditions. Additionally this presentation will review the applications of the FAA's ground-coupled GPR on embedded rebar identification in concrete pavement, sewer pipes in soil, and gage identifications in 3D plots.

Pressure-induced increase of exciton-LO-phonon coupling in a ZnCdSe/ZnSe quantum well

NASA Astrophysics Data System (ADS)

Guo, Z. Z.; Liang, X. X.; Ban, S. L.

2003-07-01

The possibility of pressure-induced increase of exciton-LO-phonon coupling in ZnCdSe/ZnSe quantum wells is studied. The ground state binding energies of the heavy hole excitons are calculated using a variational method with consideration of the electron-phonon interaction and the pressure dependence of the parameters. The results show that for quantum wells with intermediate well width, the exciton binding energy and the LO-phonon energy may coincide in the course of pressure increasing, resulting in the increase of exciton-LO-phonon coupling. It is also found that among the pressure-dependent parameters, the influence of the lattice constant is the most important one. The changes of both the effective masses and the dielectric constants have obvious effects on the exciton binding energy, but their influences are counterbalanced.

Adsorption of surfactant ions and binding of their counterions at an air/water interface.

PubMed

Tagashira, Hiroaki; Takata, Youichi; Hyono, Atsushi; Ohshima, Hiroyuki

2009-01-01

An expression for the surface tension of an aqueous mixed solution of surfactants and electrolyte ions in the presence of the common ions was derived from the Helmholtz free energy of an air/water surface. By applying the equation to experimental data for the surface tension, the adsorption constant of surfactant ions onto the air/water interface, the binding constant of counterions on the surfactants, and the surface potential and surface charge density of the interface were estimated. The adsorption constant and binding constant were dependent on the species of surfactant ion and counterion, respectively. Taking account of the dependence of surface potential and surface charge density on the concentration of electrolyte, it was suggested that the addition of electrolyte to the aqueous surfactant solution brings about the decrease in the surface potential, the increase in the surface density of surfactant ions, and consequently, the decrease in the surface tension. Furthermore, it was found that the configurational entropy plays a predominant role for the surface tension, compared to the electrical work.

Adsorption of asymmetric rigid rods or heteronuclear diatomic moleculeson homogeneous surfaces

NASA Astrophysics Data System (ADS)

Engl, W.; Courbin, L.; Panizza, P.

2004-10-01

We treat the adsorption on homogeneous surfaces of asymmetric rigid rods (like for instance heteronuclear diatomic molecules). We show that the n→0 vector spin formalism is well suited to describe such a problem. We establish an isomorphism between the coupling constants of the magnetic Hamiltonian and the adsorption parameters of the rigid rods. By solving this Hamiltonian within a mean-field approximation, we obtain analytical expressions for the densities of the different rod’s configurations, both isotherm and isobar adsorptions curves. The most probable configurations of the molecules (normal or parallel to the surface) which depends on temperature and energy parameters are summarized in a diagram. We derive that the variation of Qv , the heat of adsorption at constant volume, with the temperature is a direct signature of the adsorbed molecules configuration change. We show that this formalism can be generalized to more complicated problems such as for instance the adsorption of symmetric and asymmetric rigid rods mixtures in the presence or not of interactions.

Conformist-contrarian interactions and amplitude dependence in the Kuramoto model

NASA Astrophysics Data System (ADS)

Lohe, M. A.

2014-11-01

We derive exact formulas for the frequency of synchronized oscillations in Kuramoto models with conformist-contrarian interactions, and determine necessary conditions for synchronization to occur. Numerical computations show that for certain parameters repulsive nodes behave as conformists, and that in other cases attractive nodes can display frustration, being neither conformist nor contrarian. The signs of repulsive couplings can be placed equivalently outside the sum, as proposed in Hong and Strogatz (2011 Phys. Rev. Lett. 106 054102), or inside the sum as in Hong and Strogatz (2012 Phys. Rev. E 85 056210), but the two models have different characteristics for small magnitudes of the coupling constants. In the latter case we show that the distributed coupling constants can be viewed as oscillator amplitudes which are constant in time, with the property that oscillators of small amplitude couple only weakly to connected nodes. Such models provide a means of investigating the effect of amplitude variations on synchronization properties.

The anisotropic Hooke's law for cancellous bone and wood.

PubMed

Yang, G; Kabel, J; van Rietbergen, B; Odgaard, A; Huiskes, R; Cowin, S C

A method of data analysis for a set of elastic constant measurements is applied to data bases for wood and cancellous bone. For these materials the identification of the type of elastic symmetry is complicated by the variable composition of the material. The data analysis method permits the identification of the type of elastic symmetry to be accomplished independent of the examination of the variable composition. This method of analysis may be applied to any set of elastic constant measurements, but is illustrated here by application to hardwoods and softwoods, and to an extraordinary data base of cancellous bone elastic constants. The solid volume fraction or bulk density is the compositional variable for the elastic constants of these natural materials. The final results are the solid volume fraction dependent orthotropic Hooke's law for cancellous bone and a bulk density dependent one for hardwoods and softwoods.

Are trinuclear superhalogens promising candidates for building blocks of novel magnetic materials? A theoretical prospect from combined broken-symmetry density functional theory and ab initio study.

PubMed

Yu, Yang; Li, Chen; Yin, Bing; Li, Jian-Li; Huang, Yuan-He; Wen, Zhen-Yi; Jiang, Zhen-Yi

2013-08-07

The structures, relative stabilities, vertical electron detachment energies, and magnetic properties of a series of trinuclear clusters are explored via combined broken-symmetry density functional theory and ab initio study. Several exchange-correlation functionals are utilized to investigate the effects of different halogen elements and central atoms on the properties of the clusters. These clusters are shown to possess stronger superhalogen properties than previously reported dinuclear superhalogens. The calculated exchange coupling constants indicate the antiferromagnetic coupling between the transition metal ions. Spin density analysis demonstrates the importance of spin delocalization in determining the strengths of various couplings. Spin frustration is shown to occur in some of the trinuclear superhalogens. The coexistence of strong superhalogen properties and spin frustration implies the possibility of trinuclear superhalogens working as the building block of new materials of novel magnetic properties.

The Effect of Inhibitory Neuron on the Evolution Model of Higher-Order Coupling Neural Oscillator Population

PubMed Central

Qi, Yi; Wang, Rubin; Jiao, Xianfa; Du, Ying

2014-01-01

We proposed a higher-order coupling neural network model including the inhibitory neurons and examined the dynamical evolution of average number density and phase-neural coding under the spontaneous activity and external stimulating condition. The results indicated that increase of inhibitory coupling strength will cause decrease of average number density, whereas increase of excitatory coupling strength will cause increase of stable amplitude of average number density. Whether the neural oscillator population is able to enter the new synchronous oscillation or not is determined by excitatory and inhibitory coupling strength. In the presence of external stimulation, the evolution of the average number density is dependent upon the external stimulation and the coupling term in which the dominator will determine the final evolution. PMID:24516505

Ultrafast electronic relaxation in superheated bismuth

NASA Astrophysics Data System (ADS)

Gamaly, E. G.; Rode, A. V.

2013-01-01

Interaction of moving electrons with vibrating ions in the lattice forms the basis for many physical properties from electrical resistivity and electronic heat capacity to superconductivity. In ultrafast laser interaction with matter the electrons are heated much faster than the electron-ion energy equilibration, leading to a two-temperature state with electron temperature far above that of the lattice. The rate of temperature equilibration is governed by the strength of electron-phonon energy coupling, which is conventionally described by a coupling constant, neglecting the dependence on the electron and lattice temperature. The application of this constant to the observations of fast relaxation rate led to a controversial notion of ‘ultra-fast non-thermal melting’ under extreme electronic excitation. Here we provide theoretical grounds for a strong dependence of the electron-phonon relaxation time on the lattice temperature. We show, by taking proper account of temperature dependence, that the heating and restructuring of the lattice occurs much faster than were predicted on the assumption of a constant, temperature independent energy coupling. We applied the temperature-dependent momentum and energy transfer time to experiments on fs-laser excited bismuth to demonstrate that all the observed ultra-fast transformations of the transient state of bismuth are purely thermal in nature. The developed theory, when applied to ultrafast experiments on bismuth, provides interpretation of the whole variety of transient phase relaxation without the non-thermal melting conjecture.

Gap solitons in PT-symmetric optical lattices with higher-order diffraction.

PubMed

Ge, Lijuan; Shen, Ming; Ma, Chunlan; Zang, Taocheng; Dai, Lu

2014-12-01

The existence and stability of gap solitons are investigated in the semi-infinite gap of a parity-time (PT)-symmetric periodic potential (optical lattice) with a higher-order diffraction. The Bloch bands and band gaps of this PT-symmetric optical lattice depend crucially on the coupling constant of the fourth-order diffraction, whereas the phase transition point of this PT optical lattice remains unchangeable. The fourth-order diffraction plays a significant role in destabilizing the propagation of dipole solitons. Specifically, when the fourth-order diffraction coupling constant increases, the stable region of the dipole solitons shrinks as new regions of instability appear. However, fundamental solitons are found to be always linearly stable with arbitrary positive value of the coupling constant. We also investigate nonlinear evolution of the PT solitons under perturbation.

On the electrodynamics of moving particles in a quasi flat spacetime with Lorentz violation and its cosmological implications

NASA Astrophysics Data System (ADS)

Cruz, Cláudio Nassif

2016-06-01

This research aims to develop a new approach towards a consistent coupling of electromagnetic and gravitational fields, by using an electron that couples with a weak gravitational potential by means of its electromagnetic field. To accomplish this, we must first build a new model which provides the electromagnetic nature of both the mass and the energy of the electron, and which is implemented with the idea of γ-photon decay into an electron-positron pair. After this, we place the electron (or positron) in the presence of a weak gravitational potential given in the intergalactic medium, so that its electromagnetic field undergoes a very small perturbation, thus leading to a slight increase in the field’s electromagnetic energy density. This perturbation takes place by means of a tiny coupling constant ξ because gravity is a very weak interaction compared with the electromagnetic one. Thus, we realize that ξ is a new dimensionless universal constant, which reminds us of the fine structure constant α; however, ξ is much smaller than α because ξ takes into account gravity, i.e. ξ ∝G. We find ξ = V/c≅1.5302 × 10-22, where c is the speed of light and V ∝G(≅4.5876 × 10-14m/s) is a universal minimum speed that represents the lowest limit of speed for any particle. Such a minimum speed, unattainable by particles, represents a preferred reference frame associated with a background field that breaks the Lorentz symmetry. The metric of the flat spacetime shall include the presence of a uniform vacuum energy density, which leads to a negative pressure at cosmological scales (cosmological anti-gravity). The tiny values of the cosmological constant and the vacuum energy density will be successfully obtained in agreement with the observational data.

Hydrogen slush density reference system

NASA Technical Reports Server (NTRS)

Weitzel, D. H.; Lowe, L. T.; Ellerbruch, D. A.; Cruz, J. E.; Sindt, C. F.

1971-01-01

A hydrogen slush density reference system was designed for calibration of field-type instruments and/or transfer standards. The device is based on the buoyancy principle of Archimedes. The solids are weighed in a low-mass container so arranged that solids and container are buoyed by triple-point liquid hydrogen during the weighing process. Several types of hydrogen slush density transducers were developed and tested for possible use as transfer standards. The most successful transducers found were those which depend on change in dielectric constant, after which the Clausius-Mossotti function is used to relate dielectric constant and density.

Coupling of order parameters, chirality, and interfacial structures in multiferroic materials.

PubMed

Conti, Sergio; Müller, Stefan; Poliakovsky, Arkady; Salje, Ekhard K H

2011-04-13

We study optimal interfacial structures in multiferroic materials with a biquadratic coupling between two order parameters. We discover a new duality relation between the strong coupling and the weak coupling regime for the case of isotropic gradient terms. We analyze the phase diagram depending on the coupling constant and anisotropy of the gradient term, and show that in a certain regime the secondary order parameter becomes activated only in the interfacial region.

Planck 2015 results. XIV. Dark energy and modified gravity

NASA Astrophysics Data System (ADS)

Planck Collaboration; Ade, P. A. R.; Aghanim, N.; Arnaud, M.; Ashdown, M.; Aumont, J.; Baccigalupi, C.; Banday, A. J.; Barreiro, R. B.; Bartolo, N.; Battaner, E.; Battye, R.; Benabed, K.; Benoît, A.; Benoit-Lévy, A.; Bernard, J.-P.; Bersanelli, M.; Bielewicz, P.; Bock, J. J.; Bonaldi, A.; Bonavera, L.; Bond, J. R.; Borrill, J.; Bouchet, F. R.; Bucher, M.; Burigana, C.; Butler, R. C.; Calabrese, E.; Cardoso, J.-F.; Catalano, A.; Challinor, A.; Chamballu, A.; Chiang, H. C.; Christensen, P. R.; Church, S.; Clements, D. L.; Colombi, S.; Colombo, L. P. L.; Combet, C.; Couchot, F.; Coulais, A.; Crill, B. P.; Curto, A.; Cuttaia, F.; Danese, L.; Davies, R. D.; Davis, R. J.; de Bernardis, P.; de Rosa, A.; de Zotti, G.; Delabrouille, J.; Désert, F.-X.; Diego, J. M.; Dole, H.; Donzelli, S.; Doré, O.; Douspis, M.; Ducout, A.; Dupac, X.; Efstathiou, G.; Elsner, F.; Enßlin, T. A.; Eriksen, H. K.; Fergusson, J.; Finelli, F.; Forni, O.; Frailis, M.; Fraisse, A. A.; Franceschi, E.; Frejsel, A.; Galeotta, S.; Galli, S.; Ganga, K.; Giard, M.; Giraud-Héraud, Y.; Gjerløw, E.; González-Nuevo, J.; Górski, K. M.; Gratton, S.; Gregorio, A.; Gruppuso, A.; Gudmundsson, J. E.; Hansen, F. K.; Hanson, D.; Harrison, D. L.; Heavens, A.; Helou, G.; Henrot-Versillé, S.; Hernández-Monteagudo, C.; Herranz, D.; Hildebrandt, S. R.; Hivon, E.; Hobson, M.; Holmes, W. A.; Hornstrup, A.; Hovest, W.; Huang, Z.; Huffenberger, K. M.; Hurier, G.; Jaffe, A. H.; Jaffe, T. R.; Jones, W. C.; Juvela, M.; Keihänen, E.; Keskitalo, R.; Kisner, T. S.; Knoche, J.; Kunz, M.; Kurki-Suonio, H.; Lagache, G.; Lähteenmäki, A.; Lamarre, J.-M.; Lasenby, A.; Lattanzi, M.; Lawrence, C. R.; Leonardi, R.; Lesgourgues, J.; Levrier, F.; Lewis, A.; Liguori, M.; Lilje, P. B.; Linden-Vørnle, M.; López-Caniego, M.; Lubin, P. M.; Ma, Y.-Z.; Macías-Pérez, J. F.; Maggio, G.; Maino, D.; Mandolesi, N.; Mangilli, A.; Marchini, A.; Maris, M.; Martin, P. G.; Martinelli, M.; Martínez-González, E.; Masi, S.; Matarrese, S.; McGehee, P.; Meinhold, P. R.; Melchiorri, A.; Mendes, L.; Mennella, A.; Migliaccio, M.; Mitra, S.; Miville-Deschênes, M.-A.; Moneti, A.; Montier, L.; Morgante, G.; Mortlock, D.; Moss, A.; Munshi, D.; Murphy, J. A.; Narimani, A.; Naselsky, P.; Nati, F.; Natoli, P.; Netterfield, C. B.; Nørgaard-Nielsen, H. U.; Noviello, F.; Novikov, D.; Novikov, I.; Oxborrow, C. A.; Paci, F.; Pagano, L.; Pajot, F.; Paoletti, D.; Pasian, F.; Patanchon, G.; Pearson, T. J.; Perdereau, O.; Perotto, L.; Perrotta, F.; Pettorino, V.; Piacentini, F.; Piat, M.; Pierpaoli, E.; Pietrobon, D.; Plaszczynski, S.; Pointecouteau, E.; Polenta, G.; Popa, L.; Pratt, G. W.; Prézeau, G.; Prunet, S.; Puget, J.-L.; Rachen, J. P.; Reach, W. T.; Rebolo, R.; Reinecke, M.; Remazeilles, M.; Renault, C.; Renzi, A.; Ristorcelli, I.; Rocha, G.; Rosset, C.; Rossetti, M.; Roudier, G.; Rowan-Robinson, M.; Rubiño-Martín, J. A.; Rusholme, B.; Salvatelli, V.; Sandri, M.; Santos, D.; Savelainen, M.; Savini, G.; Schaefer, B. M.; Scott, D.; Seiffert, M. D.; Shellard, E. P. S.; Spencer, L. D.; Stolyarov, V.; Stompor, R.; Sudiwala, R.; Sunyaev, R.; Sutton, D.; Suur-Uski, A.-S.; Sygnet, J.-F.; Tauber, J. A.; Terenzi, L.; Toffolatti, L.; Tomasi, M.; Tristram, M.; Tucci, M.; Tuovinen, J.; Valenziano, L.; Valiviita, J.; Van Tent, B.; Viel, M.; Vielva, P.; Villa, F.; Wade, L. A.; Wandelt, B. D.; Wehus, I. K.; White, M.; Yvon, D.; Zacchei, A.; Zonca, A.

2016-09-01

We study the implications of Planck data for models of dark energy (DE) and modified gravity (MG) beyond the standard cosmological constant scenario. We start with cases where the DE only directly affects the background evolution, considering Taylor expansions of the equation of state w(a), as well as principal component analysis and parameterizations related to the potential of a minimally coupled DE scalar field. When estimating the density of DE at early times, we significantly improve present constraints and find that it has to be below ~2% (at 95% confidence) of the critical density, even when forced to play a role for z < 50 only. We then move to general parameterizations of the DE or MG perturbations that encompass both effective field theories and the phenomenology of gravitational potentials in MG models. Lastly, we test a range of specific models, such as k-essence, f(R) theories, and coupled DE. In addition to the latest Planck data, for our main analyses, we use background constraints from baryonic acoustic oscillations, type-Ia supernovae, and local measurements of the Hubble constant. We further show the impact of measurements of the cosmological perturbations, such as redshift-space distortions and weak gravitational lensing. These additional probes are important tools for testing MG models and for breaking degeneracies that are still present in the combination of Planck and background data sets. All results that include only background parameterizations (expansion of the equation of state, early DE, general potentials in minimally-coupled scalar fields or principal component analysis) are in agreement with ΛCDM. When testing models that also change perturbations (even when the background is fixed to ΛCDM), some tensions appear in a few scenarios: the maximum one found is ~2σ for Planck TT+lowP when parameterizing observables related to the gravitational potentials with a chosen time dependence; the tension increases to, at most, 3σ when external data sets are included. It however disappears when including CMB lensing.

A physical model of the infrared-to-radio correlation in galaxies

NASA Technical Reports Server (NTRS)

Helou, G.; Bicay, M. D.

1993-01-01

We explore the implications of the IR-radio correlation in star-forming galaxies, using a simple physical model constrained by the constant global ratio q of IR to radio emission and by the radial falloff of this ratio in disks of galaxies. The modeling takes into account the diffusion, radiative decay, and escape of cosmic-ray electrons responsible for the synchrotron emission, and the full range of optical depths to dust-heating photons. We introduce two assumptions: that dust-heating photons and radio-emitting cosmic-ray electrons are created in constant proportion to each other as part of the star formation activity, and that gas and magnetic field are well coupled locally, expressed as B proportional to n exp beta, with beta between 1/3 and 2/3. We conclude that disk galaxies would maintain the observed constant ratio q under these assumptions if the disk scale height h(0) and the escape scale length l(esc) for cosmic-ray electrons followed a relation of the form l(esc) proportional to h(0) exp 1/2; the IR-to-radio ratio will then depend very weakly on interstellar density, and, therefore, on magnetic field strength or mean optical depth.

Cosmological dynamics with non-minimally coupled scalar field and a constant potential function

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

Hrycyna, Orest; Szydłowski, Marek, E-mail: orest.hrycyna@ncbj.gov.pl, E-mail: marek.szydlowski@uj.edu.pl

2015-11-01

Dynamical systems methods are used to investigate global behaviour of the spatially flat Friedmann-Robertson-Walker cosmological model in gravitational theory with a non-minimally coupled scalar field and a constant potential function. We show that the system can be reduced to an autonomous three-dimensional dynamical system and additionally is equipped with an invariant manifold corresponding to an accelerated expansion of the universe. Using this invariant manifold we find an exact solution of the reduced dynamics. We investigate all solutions for all admissible initial conditions using theory of dynamical systems to obtain a classification of all evolutional paths. The right-hand sides of themore » dynamical system depend crucially on the value of the non-minimal coupling constant therefore we study bifurcation values of this parameter under which the structure of the phase space changes qualitatively. We found a special bifurcation value of the non-minimal coupling constant which is distinguished by dynamics of the model and may suggest some additional symmetry in matter sector of the theory.« less

Transient many-body instability in driven Dirac materials

NASA Astrophysics Data System (ADS)

Pertsova, Anna; Triola, Christopher; Balatsky, Alexander

The defining feature of a Dirac material (DM) is the presence of nodes in the low-energy excitation spectrum leading to a strong energy dependence of the density of states (DOS). The vanishing of the DOS at the nodal point implies a very low effective coupling constant which leads to stability of the node against electron-electron interactions. Non-equilibrium or driven DM, in which the DOS and hence the effective coupling can be controlled by external drive, offer a new platform for investigating collective instabilities. In this work, we discuss the possibility of realizing transient collective states in driven DMs. Motivated by recent pump-probe experiments which demonstrate the existence of long-lived photo-excited states in DMs, we consider an example of a transient excitonic instability in an optically-pumped DM. We identify experimental signatures of the transient excitonic condensate and provide estimates of the critical temperatures and lifetimes of these states for few important examples of DMs, such as single-layer graphene and topological-insulator surfaces.

Density dependence in demography and dispersal generates fluctuating invasion speeds

PubMed Central

Li, Bingtuan; Miller, Tom E. X.

2017-01-01

Density dependence plays an important role in population regulation and is known to generate temporal fluctuations in population density. However, the ways in which density dependence affects spatial population processes, such as species invasions, are less understood. Although classical ecological theory suggests that invasions should advance at a constant speed, empirical work is illuminating the highly variable nature of biological invasions, which often exhibit nonconstant spreading speeds, even in simple, controlled settings. Here, we explore endogenous density dependence as a mechanism for inducing variability in biological invasions with a set of population models that incorporate density dependence in demographic and dispersal parameters. We show that density dependence in demography at low population densities—i.e., an Allee effect—combined with spatiotemporal variability in population density behind the invasion front can produce fluctuations in spreading speed. The density fluctuations behind the front can arise from either overcompensatory population growth or density-dependent dispersal, both of which are common in nature. Our results show that simple rules can generate complex spread dynamics and highlight a source of variability in biological invasions that may aid in ecological forecasting. PMID:28442569

Search for ionisation density effects in the radiation absorption stage in LiF:Mg,Ti.

PubMed

Nail, I; Horowitz, Y S; Oster, L; Brandan, M E; Rodríguez-Villafuerte, M; Buenfil, A E; Ruiz-Trejo, C; Gamboa-Debuen, I; Avila, O; Tovar, V M; Olko, P; Ipe, N

2006-01-01

Optical absorption (OA) dose-response of LiF:Mg,Ti (TLD-100) is studied as a function of electron energy (ionisation density) and irradiation dose. Contrary to the situation in thermoluminescence dose-response where the supralinearity is strongly energy-dependent, no dependence of the OA dose filling constants on energy is observed. This result is interpreted as indicating a lack of competitive process in the radiation absorption stage. The lack of an energy dependence of the dose filling constant also suggests that the charge carrier migration distances are sufficiently large to smear out the differences in the non-uniform distribution of ionisation events created by the impinging gamma/electron radiation of various energies.

Subsystem real-time time dependent density functional theory.

PubMed

Krishtal, Alisa; Ceresoli, Davide; Pavanello, Michele

2015-04-21

We present the extension of Frozen Density Embedding (FDE) formulation of subsystem Density Functional Theory (DFT) to real-time Time Dependent Density Functional Theory (rt-TDDFT). FDE is a DFT-in-DFT embedding method that allows to partition a larger Kohn-Sham system into a set of smaller, coupled Kohn-Sham systems. Additional to the computational advantage, FDE provides physical insight into the properties of embedded systems and the coupling interactions between them. The extension to rt-TDDFT is done straightforwardly by evolving the Kohn-Sham subsystems in time simultaneously, while updating the embedding potential between the systems at every time step. Two main applications are presented: the explicit excitation energy transfer in real time between subsystems is demonstrated for the case of the Na4 cluster and the effect of the embedding on optical spectra of coupled chromophores. In particular, the importance of including the full dynamic response in the embedding potential is demonstrated.

Deuterium Abundance in Consciousness and Current Cosmology

NASA Astrophysics Data System (ADS)

Rauscher, Elizabeth A.

We utilize the deuterium-hydrogen abundances and their role in setting limits on the mass and other conditions of cosmogenesis and cosmological evolution. We calculate the dependence of a set of physical variables such as density, temperature, energy mass, entropy and other physical variable parameters through the evolution of the universe under the Schwarzschild conditions as a function from early to present time. Reconciliation with the 3°K and missing mass is made. We first examine the Schwarzschild condition; second, the geometrical constraints of a multidimensional Cartesian space on closed cosmologies, and third we will consider the cosmogenesis and evolution of the universe in a multidimensional Cartesian space, obeying the Schwarzschild condition. Implications of this model for matter creation are made. We also examine experimental evidence for closed versus open cosmologies; x-ray detection of the "missing mass" density. Also the interstellar deuterium abundance, along with the value of the Hubble constant set a general criterion on the value of the curvature constant, k. Once the value of the Hubble constant, H is determined, the deuterium abundance sets stringent restrictions on the value of the curvature constant k by an detailed discussion is presented. The experimental evidences for the determination of H and the primary set of coupled equations to determine D abundance is given. 'The value of k for an open, closed, or flat universe will be discussed in terms of the D abundance which will affect the interpretation of the Schwarzschild, black hole universe. We determine cosmology solutions to Einstein's field obeying the Schwarzschild solutions condition. With this model, we can form a reconciliation of the black hole, from galactic to cosmological scale. Continuous creation occurs at the dynamic blackhole plasma field. We term this new model the multiple big bang or "little whimper model". We utilize the deuteriumhydrogen abundances and their role in setting limits on the mass and other conditions of cosmogenesis and cosmological evolution. We calculate the dependence of a set of physical variables such as density, temperature, energy mass, entropy and other physical variable parameters through the evolution of the universe under the Schwarzschild conditions as a function from early to present time. Reconciliation with the 3°K background and missing mass is made.

Magnetoelastic couplings in the distorted diamond-chain compound azurite

NASA Astrophysics Data System (ADS)

Cong, Pham Thanh; Wolf, Bernd; Manna, Rudra Sekhar; Tutsch, Ulrich; de Souza, Mariano; Brühl, Andreas; Lang, Michael

2014-05-01

We present results of ultrasonic measurements on a single crystal of the distorted diamond-chain compound azurite Cu3(CO3)2(OH)2. Pronounced elastic anomalies are observed in the temperature dependence of the longitudinal elastic mode c22 which can be assigned to the relevant magnetic interactions in the system and their couplings to the lattice degrees of freedom. From a semiquantitative analysis of the magnetic contribution to c22 the magnetoelastic coupling G =∂J2/∂ɛb can be estimated, where J2 is the intradimer coupling constant and ɛb the strain along the intrachain b axis. We find an exceptionally large coupling constant of |G |˜ 3650 K highlighting an extraordinarily strong sensitivity of J2 against changes of the b-axis lattice parameter. These results are complemented by measurements of the hydrostatic pressure dependence of J2 by means of thermal expansion and magnetic susceptibility measurements performed both at ambient and finite hydrostatic pressure. We propose that a structural peculiarity of this compound, in which Cu2O6 dimer units are incorporated in an unusually stretched manner, is responsible for the anomalously large magnetoelastic coupling.

GGA + U studies of the early actinide mononitrides and dinitrides

NASA Astrophysics Data System (ADS)

Obodo, K. O.; Chetty, N.

2013-11-01

We present a detailed comparative study of the electronic and mechanical properties of the early actinide mononitrides and dinitrides within the framework of the Perdew-Burke-Ernzerhof generalized gradient approximation (GGA [PBE]) and GGA + U implementations of density functional theory with the inclusion of spin-orbit coupling. The dependence of selected observables of these materials on the effective U-parameter is investigated in detail. The properties include the lattice constant, bulk modulus, charge density distribution, hybridization of the atomic orbitals, energy of formation and the lattice dynamics. The inclusion of the Hubbard U parameter results in a proper description of the 5f electrons, and is subsequently used in the determination of the structural and electronic properties of these compounds. The mononitrides and dinitrides of the early actinides are metallic except for UN2, which is a semiconductor. These actinide nitrides are non-magnetic with the exception of UN, NpN, PuN, NpN2 and PuN2 that are magnetic systems with orbital-dependent magnetic moments oriented in the z-axis. We observed that ThN2 is elastically unstable to isotropic pressure. We discovered that UN2 is thermodynamically unstable, but may be stabilized by N vacancy formation.

Monte Carlo Study of Melting of a Model Bulk Ice.

NASA Astrophysics Data System (ADS)

Han, Kyu-Kwang

The methods of NVT (constant number, volume and temperature) and NPT (constant number, pressure and temperature) Monte Carlo computer simulations are used to examine the melting of a periodic hexagonal ice (ice Ih) sample with a unit cell of 192 (rigid) water molecules interacting via the revised central force potentials of Stillinger and Rahman (RSL2). In NVT Monte Carlo simulation of P-T plot for a constant density (0.904g/cm^3) is used to locate onset of the liquid-solid coexistence region (where the slope of the pressure changes sign) and estimate the (constant density) melting point. The slope reversal is a natural consequence of the constant density condition for substances which expand upon freezing and it is pointed out that this analysis is extremely useful for substances such as water. In this study, a sign reversal of the pressure slope is observed near 280 K, indicating that the RSL2 potentials reproduce the freezing expansion expected for water and support a bulk ice Ih system which melts <280 K. The internal energy, specific heat, and two dimensional structure factors for the constant density H_2O system are also examined at a range of temperatures between 100 and 370 K and support the P-T analysis for location of the melting point. This P-T analysis might likewise be useful for determining a (constant density) freezing point, or, with multiple simulations at appropriate densities, the triple point. For NPT Monte Carlo simulations preliminary results are presented. In this study the density, enthalpy, specific heat, and structure factor dependences on temperature are monitored during a sequential heating of the system from 100 to 370 K at a constant pressure (1 atm.). A jump in density upon melting is observed and indicates that the RSL2 potentials reproduce the melting contraction of ice. From the dependences of monitored physical properties on temperature an upper bound on the melting temperature is estimated. In this study we made the first analysis and calculation of the P-T curve for ice Ih melting at constant volume and the first NPT study of ice and of ice melting. In the NVT simulation we found for rho = 0.904g/cm^3 T_ {rm m} ~eq 280 K which is much closer to physical T_ {rm m} than any other published NVT simulation of ice. Finally it is shown that RSL2 potentials do a credible job of describing the thermodynamic properties of ice Ih near its melting point.

Relativistic coupled-cluster calculations of the 173Yb nuclear quadrupole coupling constant for the YbF molecule

NASA Astrophysics Data System (ADS)

Pašteka, L. F.; Mawhorter, R. J.; Schwerdtfeger, P.

2016-04-01

We report calculations on the q(Yb) electric field gradient (EFG) for the X2Σ+ and A2Π1/2 electronic states of the ytterbium monofluoride (YbF) molecule at the molecular mean-field Dirac-Coulomb-Gaunt as well as scalar-relativistic coupled-cluster levels of theory using large uncontracted basis sets. Vibrational contributions are included in the final results. Our estimated nuclear quadrupole coupling constants of -3386(78) MHz and -2083(153) MHz for the X2Σ+ and A2Π1/2 states of 173YbF are in stark contrast to the only available experimental results (-2050(170) MHz and -1090(160) MHz) respectively, where the only similarity is the difference between the two values. Perturbative triple contributions in the coupled cluster treatment are significant and point towards the necessity to go to higher order in the coupled-cluster treatment in future calculations. We also present density functional calculations which show rather large variations for the Yb EFG with different functionals used; the best result was obtained using the CAM-B3LYP* functional.

Clausius inequality beyond the weak-coupling limit: the quantum Brownian oscillator.

PubMed

Kim, Ilki; Mahler, Günter

2010-01-01

We consider a quantum linear oscillator coupled at an arbitrary strength to a bath at an arbitrary temperature. We find an exact closed expression for the oscillator density operator. This state is noncanonical but can be shown to be equivalent to that of an uncoupled linear oscillator at an effective temperature T*(eff) with an effective mass and an effective spring constant. We derive an effective Clausius inequality deltaQ*(eff)< or =T*(eff)dS , where deltaQ*(eff) is the heat exchanged between the effective (weakly coupled) oscillator and the bath, and S represents a thermal entropy of the effective oscillator, being identical to the von-Neumann entropy of the coupled oscillator. Using this inequality (for a cyclic process in terms of a variation of the coupling strength) we confirm the validity of the second law. For a fixed coupling strength this inequality can also be tested for a process in terms of a variation of either the oscillator mass or its spring constant. Then it is never violated. The properly defined Clausius inequality is thus more robust than assumed previously.

On the Foundation of Equipartition in Supernova Remnants

NASA Astrophysics Data System (ADS)

Urošević, Dejan; Pavlović, Marko Z.; Arbutina, Bojan

2018-03-01

A widely accepted paradigm is that equipartition (eqp) between the energy density of cosmic rays (CRs) and the energy density of the magnetic field cannot be sustained in supernova remnants (SNRs). However, our 3D hydrodynamic supercomputer simulations, coupled with a nonlinear diffusive shock acceleration model, provide evidence that eqp may be established at the end of the Sedov phase of evolution in which most SNRs spend the longest portions of their lives. We introduce the term “constant partition” for any constant ratio between the CR energy density and the energy density of the magnetic field in an SNR, while the term “equipartition” should be reserved for the case of approximately the same values of the energy density (also, it is constant partition in the order of magnitude) of ultra-relativistic electrons only (or CRs in total) and the energy density of the magnetic field. Our simulations suggest that this approximate constant partition exists in all but the youngest SNRs. We speculate that since evolved SNRs at the end of the Sedov phase of evolution can reach eqp between CRs and magnetic fields, they may be responsible for initializing this type of eqp in the interstellar medium. Additionally, we show that eqp between the electron component of CRs and the magnetic field may be used for calculating the magnetic field strength directly from observations of synchrotron emission from SNRs. The values of magnetic field strengths in SNRs given here are approximately 2.5 times lower than values calculated by Arbutina et al.

Bioconcentration kinetics of hydrophobic chemicals in different densities of Chlorella pyrenoidosa

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

Sijm, D.T.H.M.; Broersen, K.W.; Roode, D.F. de

1998-09-01

Algal density-dependent bioconcentration factors and rate constants were determined for a series of hydrophobic compounds in Chlorella pyrenoidosa. The apparent uptake rate constants of the hydrophobic compounds in algae varied between 200 and 710,000 L/kg/d, slightly increased with hydrophobicity within an experiment, were relatively constant for each algal density, and fitted fairly within existing allometric relationships. The bioavailability of the hydrophobic test compounds was significantly reduced by sorption by algal exudates. The sorption coefficients of the hydrophobic compounds to the algal exudates were between 80 and 1,200 L/kg, and were for most algal densities in the same order of magnitudemore » as the apparent bioconcentration factors to the algae, that is, between 80 and 60,200 L/kg. In typical field situations, however, no significant reduction in bioavailability due to exudates is expected. The apparent elimination rate constants of the hydrophobic compounds were high and fairly constant for each algal density and varied between 2 and 190/d. Because the apparent elimination rate constants were higher than the growth rate constant, and were independent of hydrophobicity, the authors speculated that other factors dominate excretion, such as exudate excretion-enhanced elimination. Bioconcentration factors increased less than proportional with hydrophobicity, i.e., the octanol-water partition coefficient [K{sub ow}]. The role of algal composition in bioconcentration is evaluated. Bioconcentrations (kinetics) of hydrophobic compounds that are determined at high algal densities should be applied with caution to field situations.« less

Current Density Functional Theory Using Meta-Generalized Gradient Exchange-Correlation Functionals.

PubMed

Furness, James W; Verbeke, Joachim; Tellgren, Erik I; Stopkowicz, Stella; Ekström, Ulf; Helgaker, Trygve; Teale, Andrew M

2015-09-08

We present the self-consistent implementation of current-dependent (hybrid) meta-generalized gradient approximation (mGGA) density functionals using London atomic orbitals. A previously proposed generalized kinetic energy density is utilized to implement mGGAs in the framework of Kohn-Sham current density functional theory (KS-CDFT). A unique feature of the nonperturbative implementation of these functionals is the ability to seamlessly explore a wide range of magnetic fields up to 1 au (∼235 kT) in strength. CDFT functionals based on the TPSS and B98 forms are investigated, and their performance is assessed by comparison with accurate coupled-cluster singles, doubles, and perturbative triples (CCSD(T)) data. In the weak field regime, magnetic properties such as magnetizabilities and nuclear magnetic resonance shielding constants show modest but systematic improvements over generalized gradient approximations (GGA). However, in the strong field regime, the mGGA-based forms lead to a significantly improved description of the recently proposed perpendicular paramagnetic bonding mechanism, comparing well with CCSD(T) data. In contrast to functionals based on the vorticity, these forms are found to be numerically stable, and their accuracy at high field suggests that the extension of mGGAs to CDFT via the generalized kinetic energy density should provide a useful starting point for further development of CDFT approximations.

Phonon-limited carrier mobility and resistivity from carbon nanotubes to graphene

NASA Astrophysics Data System (ADS)

Li, Jing; Miranda, Henrique Pereira Coutada; Niquet, Yann-Michel; Genovese, Luigi; Duchemin, Ivan; Wirtz, Ludger; Delerue, Christophe

2015-08-01

Under which conditions do the electrical transport properties of one-dimensional (1D) carbon nanotubes (CNTs) and 2D graphene become equivalent? We have performed atomistic calculations of the phonon-limited electrical mobility in graphene and in a wide range of CNTs of different types to address this issue. The theoretical study is based on a tight-binding method and a force-constant model from which all possible electron-phonon couplings are computed. The electrical resistivity of graphene is found in very good agreement with experiments performed at high carrier density. A common methodology is applied to study the transition from one to two dimensions by considering CNTs with diameter up to 16 nm. It is found that the mobility in CNTs of increasing diameter converges to the same value, i.e., the mobility in graphene. This convergence is much faster at high temperature and high carrier density. For small-diameter CNTs, the mobility depends strongly on chirality, diameter, and the existence of a band gap.

Strong diffusion formulation of Markov chain ensembles and its optimal weaker reductions

NASA Astrophysics Data System (ADS)

Güler, Marifi

2017-10-01

Two self-contained diffusion formulations, in the form of coupled stochastic differential equations, are developed for the temporal evolution of state densities over an ensemble of Markov chains evolving independently under a common transition rate matrix. Our first formulation derives from Kurtz's strong approximation theorem of density-dependent Markov jump processes [Stoch. Process. Their Appl. 6, 223 (1978), 10.1016/0304-4149(78)90020-0] and, therefore, strongly converges with an error bound of the order of lnN /N for ensemble size N . The second formulation eliminates some fluctuation variables, and correspondingly some noise terms, within the governing equations of the strong formulation, with the objective of achieving a simpler analytic formulation and a faster computation algorithm when the transition rates are constant or slowly varying. There, the reduction of the structural complexity is optimal in the sense that the elimination of any given set of variables takes place with the lowest attainable increase in the error bound. The resultant formulations are supported by numerical simulations.

Theoretical study on photophysical properties of three high water solubility polypyridyl complexes for two-photon photodynamic therapy.

PubMed

Liu, Ying-Tao; Yin, Xue; Lai, Xiao-Yong; Wang, Xin

2018-06-22

Two-photon photodynamic therapy (TP-PDT) is a very promising treatment that has drawn much attention in recent years due to its ability to penetrate deeper into tissues and minimize the damage to normal cells. Here, the properties of three highly water soluble Ru(ii) and Zn(ii) polypyridyl complexes as photosensitizers (PSs) were examined, including the one-photon and two-photon absorption (OPA and TPA) spectra, singlet-triplet energy gap (ΔH-L), TPA cross-section and spin-orbit coupling constant via Density Function Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT). Their potential therapeutic use as photosensitizers in TP-PDT is proposed, where the reasoning is as follows: first, they possess strong absorption in the therapeutic window; second, the vertical excitation energy is greater than 0.98 eV, which can generate a singlet oxygen species and the remarkable coupling between the S1 and T1 states. Moreover, the spin-orbit matrix elements are greater than 0.24 cm-1 for Ru-bpy and Zn-tpy, indicating that the intersystem spin crossing processes are efficient. It is expected that these complexes will be applied to PSs in TP-PDT, and we hope this research can serve as a guideline for the development of efficient two-photon PSs.

Many-body effects in electron liquids with Rashba spin-orbit coupling

NASA Astrophysics Data System (ADS)

Simion, George E.

The main topic of the present thesis is represented by the many-body effects which characterize the physical behavior of an electron liquid in various realizations. We begin by studying the problem of the response of an otherwise homogeneous electron liquid to the potential of an impurity embedded in its bulk. The most dramatic consequence of this perturbation is the existence of so called Friedel density oscillations. We present calculations of their amplitude valid in two as well as in three dimensions. The second problem we will discuss is that of the correlation effects in a three dimensional electron liquid in the metallic density regime. A number of quasiparticle properties are evaluated: the electron self-energy, the quasiparticle effective mass and the renormalization constant. We also present an analysis of the effective Lande g-factor as well as the compressibility. The effects of the Coulomb interactions beyond the random phase approximation have been treated by means of an approach based on the many-body local field factors theory and by utilizing the latest numerical results of Quantum Monte Carlo numerical simulations. The final chapter includes the results of our extensive work on various aspects regarding the two dimensional Fermi liquid in the presence of linear Rashba spin-orbit coupling. By using a number of many-body techniques, we have studied the interplay between spin-orbit coupling and electron-electron interaction. After proving an extension to the famous Overhauser Hartree-Fock instability theorem, a considerable amount of work will be presented on the problem of the density and spin response functions. For the study of the spin response, we will present the results of extensive numerical calculations based on the time dependent mean field theory approach.

Enhancing thermoelectrochemical properties by tethering ferrocene to the anion or cation of ionic liquids: altered thermodynamics and solubility.

PubMed

Aldous, Leigh; Black, Jeffrey J; Elias, Maximo C; Gélinas, Bruno; Rochefort, Dominic

2017-09-13

Entropic changes inherent within a redox process typically result in significant temperature sensitivity. This can be utilised positively or can be a detrimental process. This study has investigated the thermoelectrochemical properties (temperature-dependant electrochemistry) of the ferrocenium|ferrocene redox couple in an ionic liquid, and in particular the effect of covalently tethering this redox couple to fixed positive or negative charges. As such, the ionic liquid 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide was employed to dissolve ferrocene, as well as cationic-tethered ferrocene (the 1-ethyl-3-(methylferrocenyl)imidazolium cation) and anionic-tethered ferrocene (the ferrocenylsulfonyl(trifluoromethylsulfonyl)imide anion). These systems were characterised in terms of their voltammetry (apparent formal potentials, diffusion coefficients and electron transfer rate constants) and thermoelectrochemistry (temperature coefficients of the cell potential or 'Seebeck coefficients', short circuit current densities and power density outputs). The oxidised cationic species behaved like a dicationic species and was thus 6-fold more effective at converting waste thermal energy to electrical power within a thermoelectrochemical cell than unmodified ferrocene. This was almost exclusively due to a significant boost in the Seebeck coefficient of this redox couple. Conversely, the oxidised anionic species was formally a zwitterion, but this zwitterionic species behaved thermodynamically like a neutral species. The inverted entropic change upon going from ferrocene to anion-tethered ferrocene allowed development of a largely temperature-insensitive reference potential based upon a mixture of acetylferrocene and ferricenyl(iii)sulfonyl(trifluoromethylsulfonyl)imide.

Full four-component relativistic calculations of the one-bond 77Se-13C spin-spin coupling constants in the series of selenium heterocycles and their parent open-chain selenides.

PubMed

Rusakov, Yury Yu; Rusakova, Irina L; Krivdin, Leonid B

2014-05-01

Four-component relativistic calculations of (77)Se-(13)C spin-spin coupling constants have been performed in the series of selenium heterocycles and their parent open-chain selenides. It has been found that relativistic effects play an essential role in the selenium-carbon coupling mechanism and could result in a contribution of as much as 15-25% of the total values of the one-bond selenium-carbon spin-spin coupling constants. In the overall contribution of the relativistic effects to the total values of (1)J(Se,C), the scalar relativistic corrections (negative in sign) by far dominate over the spin-orbit ones (positive in sign), the latter being of less than 5%, as compared to the former (ca 20%). A combination of nonrelativistic second-order polarization propagator approach (CC2) with the four-component relativistic density functional theory scheme is recommended as a versatile tool for the calculation of (1)J(Se,C). Solvent effects in the values of (1)J(Se,C) calculated within the polarizable continuum model for the solvents with different dielectric constants (ε 2.2-78.4) are next to negligible decreasing negative (1)J(Se,C) in absolute value by only about 1 Hz. The use of the locally dense basis set approach applied herewith for the calculation of (77)Se-(13)C spin-spin coupling constants is fully justified resulting in a dramatic decrease in computational cost with only 0.1-0.2-Hz loss of accuracy. Copyright © 2014 John Wiley & Sons, Ltd.

Variable horizon in a peridynamic medium

DOE PAGES

Silling, Stewart A.; Littlewood, David J.; Seleson, Pablo

2015-12-10

Here, a notion of material homogeneity is proposed for peridynamic bodies with variable horizon but constant bulk properties. A relation is derived that scales the force state according to the position-dependent horizon while keeping the bulk properties unchanged. Using this scaling relation, if the horizon depends on position, artifacts called ghost forces may arise in a body under a homogeneous deformation. These artifacts depend on the second derivative of the horizon and can be reduced by employing a modified equilibrium equation using a new quantity called the partial stress. Bodies with piecewise constant horizon can be modeled without ghost forcesmore » by using a simpler technique called a splice. As a limiting case of zero horizon, both the partial stress and splice techniques can be used to achieve local-nonlocal coupling. Computational examples, including dynamic fracture in a one-dimensional model with local-nonlocal coupling, illustrate the methods.« less

Antiferromagnetic Interlayer Exchange Coupling in All-Semiconducting EuS/PbS/EuS Trilayers

NASA Technical Reports Server (NTRS)

Smits, C. J. P.; Filip, A. T.; Swagten, H. J. M.; Koopmans, B.; deJonge, W. J. M.; Chernyshova, M.; Kowalczyk, L.; Grasza, K.; Szczerbakow, A.; Story, T.

2003-01-01

A comprehensive experimental study on the antiferromagnetic interlayer exchange coupling in high quality epitaxial all-semiconducting EuSPbSEuS trilayers is reported. The influence of substrates, the thickness of the non-magnetic PbS spacer layer, and of temperature, was investigated by means of SQUID magnetometry. In trilayers with a PbS thickness between 4 and 12 deg A the low temperature hysteresis loops showed the signature of antiferromagnetic coupling. The value of the interlayer exchange coupling energy was determined by simulating the data with a modified Stoner model, including Zeeman, anisotropy, and exchange coupling energies. An important observation was of a strong dependence of the interlayer exchange coupling energy on temperature, consistent with a power law dependence of the exchange coupling constant on the saturation magnetization of the EuS layers. While no theoretical description is readily available, we conjecture that the observed behavior is due to a dependence of the interlayer exchange coupling energy on the exchange splitting of the EuS conduction band.

Constraints on parton distribution functions and extraction of the strong coupling constant from the inclusive jet cross section in pp collisions at [Formula: see text][Formula: see text].

PubMed

Khachatryan, V; Sirunyan, A M; Tumasyan, A; Adam, W; Bergauer, T; Dragicevic, M; Erö, J; Friedl, M; Frühwirth, R; Ghete, V M; Hartl, C; Hörmann, N; Hrubec, J; Jeitler, M; Kiesenhofer, W; Knünz, V; Krammer, M; Krätschmer, I; Liko, D; Mikulec, I; Rabady, D; Rahbaran, B; Rohringer, H; Schöfbeck, R; Strauss, J; Treberer-Treberspurg, W; Waltenberger, W; Wulz, C-E; Mossolov, V; Shumeiko, N; Suarez Gonzalez, J; Alderweireldt, S; Bansal, M; Bansal, S; Cornelis, T; De Wolf, E A; Janssen, X; Knutsson, A; Luyckx, S; Ochesanu, S; Rougny, R; Van De Klundert, M; Van Haevermaet, H; Van Mechelen, P; Van Remortel, N; Van Spilbeeck, A; Blekman, F; Blyweert, S; D'Hondt, J; Daci, N; Heracleous, N; Keaveney, J; Lowette, S; Maes, M; Olbrechts, A; Python, Q; Strom, D; Tavernier, S; Van Doninck, W; Van Mulders, P; Van Onsem, G P; Villella, I; Caillol, C; Clerbaux, B; De Lentdecker, G; Dobur, D; Favart, L; Gay, A P R; Grebenyuk, A; Léonard, A; Mohammadi, A; Perniè, L; Reis, T; Seva, T; Thomas, L; Vander Velde, C; 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Carrillo Montoya, C A; Chasserat, J; Chierici, R; Contardo, D; Depasse, P; El Mamouni, H; Fan, J; Fay, J; Gascon, S; Gouzevitch, M; Ille, B; Kurca, T; Lethuillier, M; Mirabito, L; Perries, S; Ruiz Alvarez, J D; Sabes, D; Sgandurra, L; Sordini, V; Vander Donckt, M; Verdier, P; Viret, S; Xiao, H; Tsamalaidze, Z; Autermann, C; Beranek, S; Bontenackels, M; Edelhoff, M; Feld, L; Hindrichs, O; Klein, K; Ostapchuk, A; Perieanu, A; Raupach, F; Sammet, J; Schael, S; Weber, H; Wittmer, B; Zhukov, V; Ata, M; Brodski, M; Dietz-Laursonn, E; Duchardt, D; Erdmann, M; Fischer, R; Güth, A; Hebbeker, T; Heidemann, C; Hoepfner, K; Klingebiel, D; Knutzen, S; Kreuzer, P; Merschmeyer, M; Meyer, A; Millet, P; Olschewski, M; Padeken, K; Papacz, P; Reithler, H; Schmitz, S A; Sonnenschein, L; Teyssier, D; Thüer, S; Weber, M; Cherepanov, V; Erdogan, Y; Flügge, G; Geenen, H; Geisler, M; Haj Ahmad, W; Heister, A; Hoehle, F; Kargoll, B; Kress, T; Kuessel, Y; Künsken, A; Lingemann, J; Nowack, A; Nugent, I M; Perchalla, L; Pooth, O; Stahl, A; Asin, I; Bartosik, N; Behr, J; Behrenhoff, W; Behrens, U; Bell, A J; Bergholz, M; Bethani, A; Borras, K; Burgmeier, A; Cakir, A; Calligaris, L; Campbell, A; Choudhury, S; Costanza, F; Diez Pardos, C; Dooling, S; Dorland, T; Eckerlin, G; Eckstein, D; Eichhorn, T; Flucke, G; Garcia, J Garay; Geiser, A; Gunnellini, P; Hauk, J; Hempel, M; Horton, D; Jung, H; Kalogeropoulos, A; Kasemann, M; Katsas, P; Kieseler, J; Kleinwort, C; Krücker, D; Lange, W; Leonard, J; Lipka, K; Lobanov, A; Lohmann, W; Lutz, B; Mankel, R; Marfin, I; Melzer-Pellmann, I-A; Meyer, A B; Mittag, G; Mnich, J; Mussgiller, A; Naumann-Emme, S; Nayak, A; Novgorodova, O; Ntomari, E; Perrey, H; Pitzl, D; Placakyte, R; Raspereza, A; Ribeiro Cipriano, P M; Roland, B; Ron, E; Sahin, M Ö; Salfeld-Nebgen, J; Saxena, P; Schmidt, R; Schoerner-Sadenius, T; Schröder, M; Seitz, C; Spannagel, S; Vargas Trevino, A D R; Walsh, R; Wissing, C; Aldaya Martin, M; Blobel, V; Centis Vignali, M; Draeger, A R; Erfle, J; Garutti, E; Goebel, K; Görner, M; Haller, J; Hoffmann, M; Höing, R S; Kirschenmann, H; Klanner, R; Kogler, R; Lange, J; Lapsien, T; Lenz, T; Marchesini, I; Ott, J; Peiffer, T; Pietsch, N; Poehlsen, J; Poehlsen, T; Rathjens, D; Sander, C; Schettler, H; Schleper, P; Schlieckau, E; Schmidt, A; Seidel, M; Sola, V; Stadie, H; Steinbrück, G; Troendle, D; Usai, E; Vanelderen, L; Vanhoefer, A; Barth, C; Baus, C; Berger, J; Böser, C; Butz, E; Chwalek, T; De Boer, W; Descroix, A; Dierlamm, A; Feindt, M; Frensch, F; Giffels, M; Hartmann, F; Hauth, T; Husemann, U; Katkov, I; Kornmayer, A; Kuznetsova, E; Lobelle Pardo, P; Mozer, M U; Müller, Th; Nürnberg, A; Quast, G; Rabbertz, K; Ratnikov, F; Röcker, S; Sieber, G; Simonis, H J; Stober, F M; Ulrich, R; Wagner-Kuhr, J; Wayand, S; Weiler, T; Wolf, R; Anagnostou, G; Daskalakis, G; Geralis, T; Giakoumopoulou, V A; Kyriakis, A; Loukas, D; Markou, A; Markou, C; Psallidas, A; Topsis-Giotis, I; Agapitos, A; Kesisoglou, S; Panagiotou, A; Saoulidou, N; Stiliaris, E; Aslanoglou, X; 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Sudhakar, K; Wickramage, N; Bakhshiansohi, H; Behnamian, H; Etesami, S M; Fahim, A; Goldouzian, R; Khakzad, M; Mohammadi Najafabadi, M; Naseri, M; Paktinat Mehdiabadi, S; Rezaei Hosseinabadi, F; Safarzadeh, B; Zeinali, M; Felcini, M; Grunewald, M; Abbrescia, M; Calabria, C; Chhibra, S S; Colaleo, A; Creanza, D; De Filippis, N; De Palma, M; Fiore, L; Iaselli, G; Maggi, G; Maggi, M; My, S; Nuzzo, S; Pompili, A; Pugliese, G; Radogna, R; Selvaggi, G; Sharma, A; Silvestris, L; Venditti, R; Zito, G; Abbiendi, G; Benvenuti, A C; Bonacorsi, D; Braibant-Giacomelli, S; Brigliadori, L; Campanini, R; Capiluppi, P; Castro, A; Cavallo, F R; Codispoti, G; Cuffiani, M; Dallavalle, G M; Fabbri, F; Fanfani, A; Fasanella, D; Giacomelli, P; Grandi, C; Guiducci, L; Marcellini, S; Masetti, G; Montanari, A; Navarria, F L; Perrotta, A; Rossi, A M; Primavera, F; Rovelli, T; Siroli, G P; Tosi, N; Travaglini, R; Albergo, S; Cappello, G; Chiorboli, M; Costa, S; Giordano, F; Potenza, R; Tricomi, A; Tuve, C; Barbagli, G; Ciulli, V; Civinini, C; D'Alessandro, R; Focardi, E; Gallo, E; Gonzi, S; Gori, V; Lenzi, P; Meschini, M; Paoletti, S; Sguazzoni, G; Tropiano, A; Benussi, L; Bianco, S; Fabbri, F; Piccolo, D; Ferretti, R; Ferro, F; Lo Vetere, M; Robutti, E; Tosi, S; Dinardo, M E; Fiorendi, S; Gennai, S; Gerosa, R; Ghezzi, A; Govoni, P; Lucchini, M T; Malvezzi, S; Manzoni, R A; Martelli, A; Marzocchi, B; Menasce, D; Moroni, L; Paganoni, M; Pedrini, D; Ragazzi, S; Redaelli, N; Tabarelli de Fatis, T; Buontempo, S; Cavallo, N; Di Guida, S; Fabozzi, F; Iorio, A O M; Lista, L; Meola, S; Merola, M; Paolucci, P; Azzi, P; Bacchetta, N; Biasotto, M; Bisello, D; Branca, A; Carlin, R; Checchia, P; Dall'Osso, M; Dorigo, T; Dosselli, U; Galanti, M; Gasparini, F; Gasparini, U; Giubilato, P; Gonella, F; Gozzelino, A; Kanishchev, K; Lacaprara, S; Margoni, M; Montecassiano, F; Pazzini, J; Pozzobon, N; Ronchese, P; Tosi, M; Vanini, S; Ventura, S; Zucchetta, A; Gabusi, M; Ratti, S P; Re, V; Riccardi, C; Salvini, P; Vitulo, P; 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The inclusive jet cross section for proton-proton collisions at a centre-of-mass energy of 7[Formula: see text] was measured by the CMS Collaboration at the LHC with data corresponding to an integrated luminosity of 5.0[Formula: see text]. The measurement covers a phase space up to 2[Formula: see text] in jet transverse momentum and 2.5 in absolute jet rapidity. The statistical precision of these data leads to stringent constraints on the parton distribution functions of the proton. The data provide important input for the gluon density at high fractions of the proton momentum and for the strong coupling constant at large energy scales. Using predictions from perturbative quantum chromodynamics at next-to-leading order, complemented with electroweak corrections, the constraining power of these data is investigated and the strong coupling constant at the Z boson mass [Formula: see text] is determined to be [Formula: see text], which is in agreement with the world average.

Inclusive jet cross section and strong coupling constant measurements at CMS

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

Cerci, Salim, E-mail: Salim.Cerci@cern.ch

2016-03-25

The probes which are abundantly produced in high energetic proton-proton (pp) collisions at the LHC are called jets. Events with jets can be described by Quantum Chromodynamics (QCD) in terms of parton-parton scattering. The inclusive jet cross section in pp collision is the fundamental quantity which can be measured and predicted within the framework of perturbative QCD (pQCD). The strong coupling constant α{sub S} which can be determined empirically in the limit of massless quarks, is the single parameter in QCD. The jet measurements can also be used to determine strong coupling constant α{sub S} and parton density functions (PDFs).more » The recent jet measurements which are performed with the data collected by the CMS detector at different center-of-mass energies and down to very low transverse momentum p{sub T} are presented. The measurements are compared to Monte Carlo predictions and perturbative calculations up to next-to-next-to leading order. Finally, the precision jet measurements give further insight into the QCD dynamics.« less

Dual of the Janus solution: An interface conformal field theory

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

Clark, A.B.; Karch, A.; Freedman, D.Z.

2005-03-15

We propose and study a specific gauge theory dual of the smooth, nonsupersymmetric (and apparently stable) Janus solution of Type IIB supergravity found in Bak et al. [J. High Energy Phys. 05 (2003) 072]. The dual field theory is N=4 SYM theory on two half-spaces separated by a planar interface with different coupling constants in each half-space. We assume that the position dependent coupling multiplies the operator L{sup '} which is the fourth descendent of the primary TrX{sup {l_brace}}{sup I}X{sup J{r_brace}} and closely related to the N=4 Lagrangian density. At the classical level supersymmetry is broken explicitly, but SO(3,2) conformalmore » symmetry is preserved. We use conformal perturbation theory to study various correlation functions to first and second order in the discontinuity of g{sub YM}{sup 2}, confirming quantum level conformal symmetry. Certain quantities such as the vacuum expectation value are protected to all orders in g{sub YM}{sup 2}N, and we find perfect agreement between the weak coupling value in the gauge theory and the strong coupling gravity result. SO(3,2) symmetry requires vanishing vacuum energy, =0, and this is confirmed in first order in the discontinuity.« less

Carbon Nanotube Oscillator Surface Profiling Device and Method of Use

DTIC Science & Technology

2011-11-15

distance p. The constants A and B are the Hamaker constants, which depend on the materials of the two interacting bodies. The total vdW inter...wall CNT 45 with 2L1 =2L2 =150 A and a sample of specific material char- acterized with atomic density a, Hamaker constants A and B, and a friction

Asymptotic Analysis of Time-Dependent Neutron Transport Coupled with Isotopic Depletion and Radioactive Decay

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

Brantley, P S

2006-09-27

We describe an asymptotic analysis of the coupled nonlinear system of equations describing time-dependent three-dimensional monoenergetic neutron transport and isotopic depletion and radioactive decay. The classic asymptotic diffusion scaling of Larsen and Keller [1], along with a consistent small scaling of the terms describing the radioactive decay of isotopes, is applied to this coupled nonlinear system of equations in a medium of specified initial isotopic composition. The analysis demonstrates that to leading order the neutron transport equation limits to the standard time-dependent neutron diffusion equation with macroscopic cross sections whose number densities are determined by the standard system of ordinarymore » differential equations, the so-called Bateman equations, describing the temporal evolution of the nuclide number densities.« less

Stochastic transport models for mixing in variable-density turbulence

NASA Astrophysics Data System (ADS)

Bakosi, J.; Ristorcelli, J. R.

2011-11-01

In variable-density (VD) turbulent mixing, where very-different- density materials coexist, the density fluctuations can be an order of magnitude larger than their mean. Density fluctuations are non-negligible in the inertia terms of the Navier-Stokes equation which has both quadratic and cubic nonlinearities. Very different mixing rates of different materials give rise to large differential accelerations and some fundamentally new physics that is not seen in constant-density turbulence. In VD flows material mixing is active in a sense far stronger than that applied in the Boussinesq approximation of buoyantly-driven flows: the mass fraction fluctuations are coupled to each other and to the fluid momentum. Statistical modeling of VD mixing requires accounting for basic constraints that are not important in the small-density-fluctuation passive-scalar-mixing approximation: the unit-sum of mass fractions, bounded sample space, and the highly skewed nature of the probability densities become essential. We derive a transport equation for the joint probability of mass fractions, equivalent to a system of stochastic differential equations, that is consistent with VD mixing in multi-component turbulence and consistently reduces to passive scalar mixing in constant-density flows.

Possible evolution of a bouncing universe in cosmological models with non-minimally coupled scalar fields

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

Pozdeeva, Ekaterina O.; Vernov, Sergey Yu.; Skugoreva, Maria A.

2016-12-01

We explore dynamics of cosmological models with bounce solutions evolving on a spatially flat Friedmann-Lemaître-Robertson-Walker background. We consider cosmological models that contain the Hilbert-Einstein curvature term, the induced gravity term with a negative coupled constant, and even polynomial potentials of the scalar field. Bounce solutions with non-monotonic Hubble parameters have been obtained and analyzed. The case when the scalar field has the conformal coupling and the Higgs-like potential with an opposite sign is studied in detail. In this model the evolution of the Hubble parameter of the bounce solution essentially depends on the sign of the cosmological constant.

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

Ullrich, C. A.; Kohn, W.

An electron density distribution n(r) which can be represented by that of a single-determinant ground state of noninteracting electrons in an external potential v(r) is called pure-state v -representable (P-VR). Most physical electronic systems are P-VR. Systems which require a weighted sum of several such determinants to represent their density are called ensemble v -representable (E-VR). This paper develops formal Kohn-Sham equations for E-VR physical systems, using the appropriate coupling constant integration. It also derives local density- and generalized gradient approximations, and conditions and corrections specific to ensembles.

Calculation of shear viscosity using Green-Kubo relations within a parton cascade

NASA Astrophysics Data System (ADS)

Wesp, C.; El, A.; Reining, F.; Xu, Z.; Bouras, I.; Greiner, C.

2011-11-01

The shear viscosity of a gluon gas is calculated using the Green-Kubo relation. Time correlations of the energy-momentum tensor in thermal equilibrium are extracted from microscopic simulations using a parton cascade solving various Boltzmann collision processes. We find that the perturbation-QCD- (pQCD-) based gluon bremsstrahlung described by Gunion-Bertsch processes significantly lowers the shear viscosity by a factor of 3 to 8 compared to elastic scatterings. The shear viscosity scales with the coupling as η˜1/[αs2log(1/αs)]. For constant αs the shear viscosity to entropy density ratio η/s has no dependence on temperature. Replacing the pQCD-based collision angle distribution of binary scatterings by an isotropic form decreases the shear viscosity by a factor of 3.

Etching Enhancement Followed by Nitridation on Low-k SiOCH Film in Ar/C5F10O Plasma

NASA Astrophysics Data System (ADS)

Miyawaki, Yudai; Shibata, Emi; Kondo, Yusuke; Takeda, Keigo; Kondo, Hiroki; Ishikawa, Kenji; Okamoto, Hidekazu; Sekine, Makoto; Hori, Masaru

2013-02-01

The etching rates of low-dielectric-constant (low-k), porous SiOCH (p-SiOCH) films were increased by nitrogen-added Ar/C5F10O plasma etching in dual-frequency (60 MHz/2 MHz)-excited parallel plate capacitively coupled plasma. Previously, perfluoropropyl vinyl ether [C5F10O] provided a very high density of CF3+ ions [Nagai et al.: Jpn. J. Appl. Phys. 45 (2006) 7100]. Surface nitridation on the p-SiOCH surface exposed to Ar/N2 plasma led to the etching of larger amounts of p-SiOCH in Ar/C5F10O plasma, which depended on the formation of bonds such as =C(sp2)=N(sp2)- and -C(sp)≡N(sp).

Exploring the effect of hole localization on the charge-phonon dynamics of hole doped delafossite

NASA Astrophysics Data System (ADS)

Mazumder, Nilesh; Mandal, Prasanta; Roy, Rajarshi; Ghorai, Uttam Kumar; Saha, Subhajit; Chattopadhyay, Kalyan Kumar

2017-09-01

For weak or moderate doping, electrical measurement is not suitable for detecting changes in the charge localization inside a semiconductor. Here, to investigate the nature of charge-phonon coupling in the presence of gradually delocalized holes within a weak doping regime (~1016 cm-3), we examine the temperature dependent Raman spectra (303-817 K) of prototype hole doped delafossite CuC{{r}1-x}M{{g}x}{{O}2-y}{{S}y} (x  =  0/0.03, y  =  0/0.01). For both {{E}g} and {{A}1g} phonons, negative lineshape asymmetry and relative thermal hardening are distinctly observed upon SO× and (MgCr\\bullet+SO×) doping. Using Allen formalism, charge density of states at the Fermi level per spin and molecule, and charge delocalization associated to a - b plane, are estimated to increase appreciably upon codoping compared to the c -axis. We delineate the interdependence between charge-phonon coupling constant (λ ) and anharmonic phonon lifetime ({τanh} ), and deduce that excitation of delocalized holes weakly coupled with phonons of larger {τanh} is the governing feature of observed Fano asymmetry (q ) reversal.

Changes in solar wind-magnetosphere coupling with solar cycle, season, and time relative to stream interfaces

NASA Astrophysics Data System (ADS)

McPherron, Robert L.; Baker, Daniel N.; Pulkkinen, T. I.; Hsu, T.-S.; Kissinger, J.; Chu, X.

2013-07-01

Geomagnetic activity depends on a variety of factors including solar zenith angle, solar UV, strength of the interplanetary magnetic field, speed and density of the solar wind, orientation of the Earth’s dipole, distance of the Earth from Sun, occurrence of CMEs and CIRs, and possibly other parameters. We have investigated some of these using state-dependant linear prediction filters. For a given state a prediction filter transforms a coupling function such as rectified solar wind electric field (VBs) to an output like the auroral electrojet index (AL). The area of this filter calculated from the sum of the filter coefficients measures the strength of the coupling. When the input and output are steady for a time longer than the duration of the filter the ratio of output to input is equal to this area. We find coupling strength defined in this way for Es=VBs to AL (and AU) is weakest at solar maximum and strongest at solar minimum. AL coupling displays a semiannual variation being weakest at the solstices and strongest at the equinoxes. AU coupling has only an annual variation being strongest at summer solstice. AL and AU coupling also vary with time relative to a stream interface. Es coupling is weaker after the interface, but ULF coupling is stronger. Total prediction efficiency remains about constant at the interface. The change in coupling strength with the solar cycle can be explained as an effect of more frequent saturation of the polar cap potential causing a smaller ratio of AL to Es. Stronger AL coupling at the equinoxes possibly indicates some process that makes magnetic reconnection less efficient when the dipole axis is tilted along the Earth-Sun line. Strong AU coupling at summer solstice is likely due to high conductivity in northern summer. Coupling changes at a stream interface are correlated with the presence of strong wave activity in ground and satellite measurements and may be an artifact of the method by which solar wind data are propagated.

Primordial origin of nontopological solitons

NASA Technical Reports Server (NTRS)

Frieman, Joshua A.; Gelmini, Graciela B.; Gleiser, Marcelo; Kolb, Edward W.

1988-01-01

The formation of nontopological solitons in a second-order phase transition in the early universe is discussed. Ratios of dimensionless coupling constants in the Lagrangian determine their abundance and mass. For a large range of parameters, nontopological solitons can be cosmologically significant, contributing a significant fraction of the present mass density of the universe.

First-principles method for calculating the rate constants of internal-conversion and intersystem-crossing transitions.

PubMed

Valiev, R R; Cherepanov, V N; Baryshnikov, G V; Sundholm, D

2018-02-28

A method for calculating the rate constants for internal-conversion (k IC ) and intersystem-crossing (k ISC ) processes within the adiabatic and Franck-Condon (FC) approximations is proposed. The applicability of the method is demonstrated by calculation of k IC and k ISC for a set of organic and organometallic compounds with experimentally known spectroscopic properties. The studied molecules were pyrromethene-567 dye, psoralene, hetero[8]circulenes, free-base porphyrin, naphthalene, and larger polyacenes. We also studied fac-Alq 3 and fac-Ir(ppy) 3 , which are important molecules in organic light emitting diodes (OLEDs). The excitation energies were calculated at the multi-configuration quasi-degenerate second-order perturbation theory (XMC-QDPT2) level, which is found to yield excitation energies in good agreement with experimental data. Spin-orbit coupling matrix elements, non-adiabatic coupling matrix elements, Huang-Rhys factors, and vibrational energies were calculated at the time-dependent density functional theory (TDDFT) and complete active space self-consistent field (CASSCF) levels. The computed fluorescence quantum yields for the pyrromethene-567 dye, psoralene, hetero[8]circulenes, fac-Alq 3 and fac-Ir(ppy) 3 agree well with experimental data, whereas for the free-base porphyrin, naphthalene, and the polyacenes, the obtained quantum yields significantly differ from the experimental values, because the FC and adiabatic approximations are not accurate for these molecules.

Experimental Beetle Metapopulations Respond Positively to Dynamic Landscapes and Reduced Connectivity

PubMed Central

Govindan, Byju N.; Swihart, Robert K.

2012-01-01

Interactive effects of multiple environmental factors on metapopulation dynamics have received scant attention. We designed a laboratory study to test hypotheses regarding interactive effects of factors affecting the metapopulation dynamics of red flour beetle, Tribolium castaneum. Within a four-patch landscape we modified resource level (constant and diminishing), patch connectivity (high and low) and patch configuration (static and dynamic) to conduct a 23 factorial experiment, consisting of 8 metapopulations, each with 3 replicates. For comparison, two control populations consisting of isolated and static subpopulations were provided with resources at constant or diminishing levels. Longitudinal data from 22 tri-weekly counts of beetle abundance were analyzed using Bayesian Poisson generalized linear mixed models to estimate additive and interactive effects of factors affecting abundance. Constant resource levels, low connectivity and dynamic patches yielded greater levels of adult beetle abundance. For a given resource level, frequency of colonization exceeded extinction in landscapes with dynamic patches when connectivity was low, thereby promoting greater patch occupancy. Negative density dependence of pupae on adults occurred and was stronger in landscapes with low connectivity and constant resources; these metapopulations also demonstrated greatest stability. Metapopulations in control landscapes went extinct quickly, denoting lower persistence than comparable landscapes with low connectivity. When landscape carrying capacity was constant, habitat destruction coupled with low connectivity created asynchronous local dynamics and refugia within which cannibalism of pupae was reduced. Increasing connectivity may be counter-productive and habitat destruction/recreation may be beneficial to species in some contexts. PMID:22509314

Sparse short-distance connections enhance calcium wave propagation in a 3D model of astrocyte networks

PubMed Central

Lallouette, Jules; De Pittà, Maurizio; Ben-Jacob, Eshel; Berry, Hugues

2014-01-01

Traditionally, astrocytes have been considered to couple via gap-junctions into a syncytium with only rudimentary spatial organization. However, this view is challenged by growing experimental evidence that astrocytes organize as a proper gap-junction mediated network with more complex region-dependent properties. On the other hand, the propagation range of intercellular calcium waves (ICW) within astrocyte populations is as well highly variable, depending on the brain region considered. This suggests that the variability of the topology of gap-junction couplings could play a role in the variability of the ICW propagation range. Since this hypothesis is very difficult to investigate with current experimental approaches, we explore it here using a biophysically realistic model of three-dimensional astrocyte networks in which we varied the topology of the astrocyte network, while keeping intracellular properties and spatial cell distribution and density constant. Computer simulations of the model suggest that changing the topology of the network is indeed sufficient to reproduce the distinct ranges of ICW propagation reported experimentally. Unexpectedly, our simulations also predict that sparse connectivity and restriction of gap-junction couplings to short distances should favor propagation while long–distance or dense connectivity should impair it. Altogether, our results provide support to recent experimental findings that point toward a significant functional role of the organization of gap-junction couplings into proper astroglial networks. Dynamic control of this topology by neurons and signaling molecules could thus constitute a new type of regulation of neuron-glia and glia-glia interactions. PMID:24795613

Intramolecular vibrational energy redistribution and intermolecular energy transfer of benzene in supercritical CO 2: measurements from the gas phase up to liquid densities

NASA Astrophysics Data System (ADS)

von Benten, R.; Charvat, A.; Link, O.; Abel, B.; Schwarzer, D.

2004-03-01

Femtosecond pump probe spectroscopy was employed to measure intramolecular vibrational energy redistribution (IVR) and intermolecular vibrational energy transfer (VET) of benzene in the gas phase and in supercritical (sc) CO 2. We observe two IVR time scales the faster of which proceeds within τ IVR(1)<0.5 ps. The slower IVR component has a time constant of τ IVR(2)=(48±5) ps in the gas phase and in scCO 2 is accelerated by interactions with the solvent. At the highest CO 2 density it is reduced to τ IVR(2)=(6±1) ps. The corresponding IVR rate constants show a similar density dependence as the VET rate constants. Model calculations suggest that both quantities correlate with the local CO 2 density in the immediate surrounding of the benzene molecule.

Quantum electrodynamical time-dependent density functional theory for many-electron systems on a lattice

NASA Astrophysics Data System (ADS)

Farzanehpour, Mehdi; Tokatly, Ilya; Nano-Bio Spectroscopy Group; ETSF Scientific Development Centre Team

2015-03-01

We present a rigorous formulation of the time-dependent density functional theory for interacting lattice electrons strongly coupled to cavity photons. We start with an example of one particle on a Hubbard dimer coupled to a single photonic mode, which is equivalent to the single mode spin-boson model or the quantum Rabi model. For this system we prove that the electron-photon wave function is a unique functional of the electronic density and the expectation value of the photonic coordinate, provided the initial state and the density satisfy a set of well defined conditions. Then we generalize the formalism to many interacting electrons on a lattice coupled to multiple photonic modes and prove the general mapping theorem. We also show that for a system evolving from the ground state of a lattice Hamiltonian any density with a continuous second time derivative is locally v-representable. Spanish Ministry of Economy and Competitiveness (Grant No. FIS2013-46159-C3-1-P), Grupos Consolidados UPV/EHU del Gobierno Vasco (Grant No. IT578-13), COST Actions CM1204 (XLIC) and MP1306 (EUSpec).

Microscopic Modeling of Tribological Phenomena

DTIC Science & Technology

1990-02-28

37,4132 (1988). cohesive energy and lattice constant of nickel (t, -3.54 X 10- 󈧑 erg, ’This interface orientation was chosen in view ofour previous...such as lattice constants, heats of sublimation, elastic constants, vacancy-formation energies and heats of solution (47]. Following equilibration of...of the tip and 10 substrate materials to optimize their embedding energies (which are density dependent, deriving froam the tails of the atomic

The Effect of Temperature on Kinetics and Diffusion Coefficients of Metallocene Derivatives in Polyol-Based Deep Eutectic Solvents

PubMed Central

Bahadori, Laleh; Chakrabarti, Mohammed Harun; Manan, Ninie Suhana Abdul; Hashim, Mohd Ali; Mjalli, Farouq Sabri; AlNashef, Inas Muen; Brandon, Nigel

2015-01-01

The temperature dependence of the density, dynamic viscosity and ionic conductivity of several deep eutectic solvents (DESs) containing ammonium-based salts and hydrogen bond donvnors (polyol type) are investigated. The temperature-dependent electrolyte viscosity as a function of molar conductivity is correlated by means of Walden’s rule. The oxidation of ferrocene (Fc/Fc+) and reduction of cobaltocenium (Cc+/Cc) at different temperatures are studied by cyclic voltammetry and potential-step chronoamperometry in DESs. For most DESs, chronoamperometric transients are demonstrated to fit an Arrhenius-type relation to give activation energies for the diffusion of redox couples at different temperatures. The temperature dependence of the measured conductivities of DES1 and DES2 are better correlated with the Vogel-Tamman-Fulcher equation. The kinetics of the Fc/Fc+ and Cc+/Cc electrochemical systems have been investigated over a temperature range from 298 to 338 K. The heterogeneous electron transfer rate constant is then calculated at different temperatures by means of a logarithmic analysis. The glycerol-based DES (DES5) appears suitable for further testing in electrochemical energy storage devices. PMID:26642045

Toward designed singlet fission: solution photophysics of two indirectly coupled covalent dimers of 1,3-diphenylisobenzofuran.

PubMed

Johnson, Justin C; Akdag, Akin; Zamadar, Matibur; Chen, Xudong; Schwerin, Andrew F; Paci, Irina; Smith, Millicent B; Havlas, Zdeněk; Miller, John R; Ratner, Mark A; Nozik, Arthur J; Michl, Josef

2013-04-25

In order to identify optimal conditions for singlet fission, we are examining the photophysics of 1,3-diphenylisobenzofuran (1) dimers covalently coupled in various ways. In the two dimers studied presently, the coupling is weak. The subunits are linked via the para position of one of the phenyl substituents, in one case (2) through a CH2 linker and in the other (3) directly, but with methyl substituents in ortho positions forcing a nearly perpendicular twist between the two joint phenyl rings. The measurements are accompanied with density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations. Although in neat solid state, 1 undergoes singlet fission with a rate constant higher than 10(11) s(-1); in nonpolar solutions of 2 and 3, the triplet formation rate constant is less than 10(6) s(-1) and fluorescence is the only significant event following electronic excitation. In polar solvents, fluorescence is weaker because the initial excited singlet state S1 equilibrates by sub-nanosecond charge transfer with a nonemissive dipolar species in which a radical cation of 1 is attached to a radical anion of 1. Most of this charge transfer species decays to S0, and some is converted into triplet T1 with a rate constant near 10(8) s(-1). Experimental uncertainties prevent an accurate determination of the number of T1 excitations that result when a single S1 excitation changes into triplet excitation. It would be one if the charge-transfer species undergoes ordinary intersystem crossing and two if it undergoes the second step of two-step singlet fission. The triplet yield maximizes below room temperature to a value of roughly 9% for 3 and 4% for 2. Above ∼360 K, some of the S1 molecules of 3 are converted into an isomeric charge-transfer species with a shorter lifetime, possibly with a twisted intramolecular charge transfer (TICT) structure. This is not observed in 2.

Scale-Dependent Rates of Uranyl Surface Complexation Reaction in Sediments

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

Liu, Chongxuan; Shang, Jianying; Kerisit, Sebastien N.

Scale-dependency of uranyl[U(VI)] surface complexation rates was investigated in stirred flow-cell and column systems using a U(VI)-contaminated sediment from the US Department of Energy, Hanford site, WA. The experimental results were used to estimate the apparent rate of U(VI) surface complexation at the grain-scale and in porous media. Numerical simulations using molecular, pore-scale, and continuum models were performed to provide insights into and to estimate the rate constants of U(VI) surface complexation at the different scales. The results showed that the grain-scale rate constant of U(VI) surface complexation was over 3 to 10 orders of magnitude smaller, dependent on themore » temporal scale, than the rate constant calculated using the molecular simulations. The grain-scale rate was faster initially and slower with time, showing the temporal scale-dependency. The largest rate constant at the grain-scale decreased additional 2 orders of magnitude when the rate was scaled to the porous media in the column. The scaling effect from the grain-scale to the porous media became less important for the slower sorption sites. Pore-scale simulations revealed the importance of coupled mass transport and reactions in both intragranular and inter-granular domains, which caused both spatial and temporal dependence of U(VI) surface complexation rates in the sediment. Pore-scale simulations also revealed a new rate-limiting mechanism in the intragranular porous domains that the rate of coupled diffusion and surface complexation reaction was slower than either process alone. The results provided important implications for developing models to scale geochemical/biogeochemical reactions.« less

Bandstructure modulation for Si-h and Si-g nanotubes in a transverse electric field: Tight binding approach

NASA Astrophysics Data System (ADS)

Chegel, Raad; Behzad, Somayeh

2013-11-01

We have investigated the electronic properties of SiNTs, under the external electric field, using Tight Binding (TB) approximation. It was found that the energy levels, energy gaps, and density of states (DOS) strongly depend on the electric field strength. The large electric strength leads to coupling the neighbor subbands and induce destruction of subband degeneracy, increase of low-energy states, and strong modulation of energy gap which these effects reflect in the DOS spectrum. It has been shown that, the band gap reduction of Si g-NTs is linearly proportional to the electric field strength. The band gap variation for Si h-NTs increases first and later decreases (Metallic) or first remains constant and then decreases (semiconductor). Also we show that the larger diameter tubes are more sensitive to the field strength than smaller ones. The semiconducting metallic transition or vice versa can be achieved through an increasing of applied fields. Number and position of peaks in DOS spectrum are dependent on electric field strength.

Quantum dynamics of a particle with a spin-dependent velocity

NASA Astrophysics Data System (ADS)

Aslangul, Claude

2005-01-01

We study the dynamics of a particle in continuous time and space, the displacement of which is governed by an internal degree of freedom (spin). In one definite limit, the so-called quantum random walk is recovered but, although quite simple, the model possesses a rich variety of dynamics and goes far beyond this problem. Generally speaking, our framework can describe the motion of an electron in a magnetic sea near the Fermi level when linearization of the dispersion law is possible, coupled to a transverse magnetic field. Quite unexpected behaviours are obtained. In particular, we find that when the initial wave packet is fully localized in space, the Jz angular momentum component is frozen; this is an interesting example of an observable which, although it is not a constant of motion, has a constant expectation value. For a non-completely localized wave packet, the effect still occurs although less pronounced, and the spin keeps for ever memory of its initial state. Generally speaking, as time goes on, the spatial density profile looks rather complex, as a consequence of the competition between drift and precession, and displays various shapes according to the ratio between the Larmor period and the characteristic time of flight. The density profile gradually changes from a multimodal quickly moving distribution when the scattering rate is small, to a unimodal standing but flattening distribution in the opposite case.

Inflation from cosmological constant and nonminimally coupled scalar

NASA Astrophysics Data System (ADS)

Glavan, Dražen; Marunović, Anja; Prokopec, Tomislav

2015-08-01

We consider inflation in a universe with a positive cosmological constant and a nonminimally coupled scalar field, in which the field couples both quadratically and quartically to the Ricci scalar. When considered in the Einstein frame and when the nonminimal couplings are negative, the field starts in slow roll and inflation ends with an asymptotic value of the principal slow-roll parameter, ɛE=4 /3 . Graceful exit can be achieved by suitably (tightly) coupling the scalar field to matter, such that at late time the total energy density reaches the scaling of matter, ɛE=ɛm . Quite generically the model produces a red spectrum of scalar cosmological perturbations and a small amount of gravitational radiation. With a suitable choice of the nonminimal couplings, the spectral slope can be as large as ns≃0.955 , which is about one standard deviation away from the central value measured by the Planck satellite. The model can be ruled out by future measurements if any of the following is observed: (a) the spectral index of scalar perturbations is ns>0.960 ; (b) the amplitude of tensor perturbations is above about r ˜10-2 ; (c) the running of the spectral index of scalar perturbations is positive.

The viscosity to entropy ratio: From string theory motivated bounds to warm dense matter

DOE PAGES

Faussurier, G.; Libby, S. B.; Silvestrelli, P. L.

2014-07-04

Here, we study the ratio of viscosity to entropy density in Yukawa one-component plasmas as a function of coupling parameter at fixed screening, and in realistic warm dense matter models as a function of temperature at fixed density. In these two situations, the ratio is minimized for values of the coupling parameters that depend on screening, and for temperatures that in turn depend on density and material. In this context, we also examine Rosenfeld arguments relating transport coefficients to excess reduced entropy for Yukawa one-component plasmas. For these cases we show that this ratio is always above the lower-bound conjecturemore » derived from string theory ideas.« less

Two-Dimensional One-Component Plasma on Flamm's Paraboloid

NASA Astrophysics Data System (ADS)

Fantoni, Riccardo; Téllez, Gabriel

2008-11-01

We study the classical non-relativistic two-dimensional one-component plasma at Coulomb coupling Γ=2 on the Riemannian surface known as Flamm's paraboloid which is obtained from the spatial part of the Schwarzschild metric. At this special value of the coupling constant, the statistical mechanics of the system are exactly solvable analytically. The Helmholtz free energy asymptotic expansion for the large system has been found. The density of the plasma, in the thermodynamic limit, has been carefully studied in various situations.

High pressure study on layered nitride superconductors

NASA Astrophysics Data System (ADS)

Taguchi, Y.; Hisakabe, M.; Ohishi, Y.; Yamanaka, S.; Iwasa, Y.

2004-03-01

Pressure dependence of critical temperature, lattice constant, and phonon frequency has been investigated for layered nitride superconductors, Li_0.5(THF)_yHfNCl and ZrNCl_0.7. The data have been analyzed in terms of MacMillan's theory, and electron-phonon coupling constant λ (=1.3), Coulomb pseudopotential μ^* (=0.31), and relevant phonon frequency (=630 cm-1) have been extracted. The obtained value of λ exceeds 1 in contrast with previous experimental and theoretical results. The present result indicates that, if the superconductivity is within a MacMillan scheme, it is mediated by high frequency phonons in a strong coupling regime.

Properties of strong-coupling magneto-bipolaron qubit in quantum dot under magnetic field

NASA Astrophysics Data System (ADS)

Xu-Fang, Bai; Ying, Zhang; Wuyunqimuge; Eerdunchaolu

2016-07-01

Based on the variational method of Pekar type, we study the energies and the wave-functions of the ground and the first-excited states of magneto-bipolaron, which is strongly coupled to the LO phonon in a parabolic potential quantum dot under an applied magnetic field, thus built up a quantum dot magneto-bipolaron qubit. The results show that the oscillation period of the probability density of the two electrons in the qubit decreases with increasing electron-phonon coupling strength α, resonant frequency of the magnetic field ω c, confinement strength of the quantum dot ω 0, and dielectric constant ratio of the medium η the probability density of the two electrons in the qubit oscillates periodically with increasing time t, angular coordinate φ 2, and dielectric constant ratio of the medium η the probability of electron appearing near the center of the quantum dot is larger, and the probability of electron appearing away from the center of the quantum dot is much smaller. Project supported by the Natural Science Foundation of Hebei Province, China (Grant No. E2013407119) and the Items of Institution of Higher Education Scientific Research of Hebei Province and Inner Mongolia, China (Grant Nos. ZD20131008, Z2015149, Z2015219, and NJZY14189).

Localization on Quantum Graphs with Random Vertex Couplings

NASA Astrophysics Data System (ADS)

Klopp, Frédéric; Pankrashkin, Konstantin

2008-05-01

We consider Schrödinger operators on a class of periodic quantum graphs with randomly distributed Kirchhoff coupling constants at all vertices. We obtain necessary conditions for localization on quantum graphs in terms of finite volume criteria for some energy-dependent discrete Hamiltonians. These conditions hold in the strong disorder limit and at the spectral edges.

A novel solution for hydroxylated PAHs removal by oxidative coupling reaction using Mn oxide.

PubMed

Kang, Ki-Hoon; Lim, Dong-Min; Shin, Hyun-Sang

2008-01-01

In this study, removals of 1-naphthol by oxidative-coupling reaction using birnessite, one of the natural Mn oxides present in soil, was investigated in various experimental conditions (reaction time, Mn oxide loadings, pH). The removal efficiency of 1-naphthol by birnessite was high in all the experimental conditions, and UV-visible and mass spectrometric analyses on the supernatant after reaction confirmed that the reaction products were oligomers formed by oxidative-coupling reaction. Pseudo-first order rate constants, k, for the oxidative transformation of 1-naphthol by birnessite was derived from the kinetic experiments under various amounts of birnessite loadings, and using the observed pseudo-first order rate constants with respect to birnessite loadings, the surface area normalised specific rate constant, k(surf), was also determined to be 9.3 x 10(-4) (L/m(2).min) for 1-naphthol. In addition, the oxidative transformation of 1-naphthol was found to be dependent on solution pH, and the pseudo-first order rate constants were increased from 0.129 at pH 10 to 0.187 at pH 4. (c) IWA Publishing 2008.

Spectral densities for Frenkel exciton dynamics in molecular crystals: A TD-DFTB approach

NASA Astrophysics Data System (ADS)

Plötz, Per-Arno; Megow, Jörg; Niehaus, Thomas; Kühn, Oliver

2017-02-01

Effects of thermal fluctuations on the electronic excitation energies and intermonomeric Coulomb couplings are investigated for a perylene-tetracarboxylic-diimide crystal. To this end, time dependent density functional theory based tight binding (TD-DFTB) in the linear response formulation is used in combination with electronic ground state classical molecular dynamics. As a result, a parametrized Frenkel exciton Hamiltonian is obtained, with the effect of exciton-vibrational coupling being described by spectral densities. Employing dynamically defined normal modes, these spectral densities are analyzed in great detail, thus providing insight into the effect of specific intramolecular motions on excitation energies and Coulomb couplings. This distinguishes the present method from approaches using fixed transition densities. The efficiency by which intramolecular contributions to the spectral density can be calculated is a clear advantage of this method as compared with standard TD-DFT.

QCDNUM: Fast QCD evolution and convolution

NASA Astrophysics Data System (ADS)

Botje, M.

2011-02-01

The QCDNUM program numerically solves the evolution equations for parton densities and fragmentation functions in perturbative QCD. Un-polarised parton densities can be evolved up to next-to-next-to-leading order in powers of the strong coupling constant, while polarised densities or fragmentation functions can be evolved up to next-to-leading order. Other types of evolution can be accessed by feeding alternative sets of evolution kernels into the program. A versatile convolution engine provides tools to compute parton luminosities, cross-sections in hadron-hadron scattering, and deep inelastic structure functions in the zero-mass scheme or in generalised mass schemes. Input to these calculations are either the QCDNUM evolved densities, or those read in from an external parton density repository. Included in the software distribution are packages to calculate zero-mass structure functions in un-polarised deep inelastic scattering, and heavy flavour contributions to these structure functions in the fixed flavour number scheme. Program summaryProgram title: QCDNUM version: 17.00 Catalogue identifier: AEHV_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEHV_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU Public Licence No. of lines in distributed program, including test data, etc.: 45 736 No. of bytes in distributed program, including test data, etc.: 911 569 Distribution format: tar.gz Programming language: Fortran-77 Computer: All Operating system: All RAM: Typically 3 Mbytes Classification: 11.5 Nature of problem: Evolution of the strong coupling constant and parton densities, up to next-to-next-to-leading order in perturbative QCD. Computation of observable quantities by Mellin convolution of the evolved densities with partonic cross-sections. Solution method: Parametrisation of the parton densities as linear or quadratic splines on a discrete grid, and evolution of the spline coefficients by solving (coupled) triangular matrix equations with a forward substitution algorithm. Fast computation of convolution integrals as weighted sums of spline coefficients, with weights derived from user-given convolution kernels. Restrictions: Accuracy and speed are determined by the density of the evolution grid. Running time: Less than 10 ms on a 2 GHz Intel Core 2 Duo processor to evolve the gluon density and 12 quark densities at next-to-next-to-leading order over a large kinematic range.

DIRECTIONAL COUPLERS

DOEpatents

Nigg, D.J.

1961-12-01

A directional coupler of small size is designed. Stripline conductors of non-rectilinear configuration, and separated from each other by a thin dielectric spacer. cross each other at least at two locations at right angles, thus providing practically pure capacitive coupling which substantially eliminates undesirable inductive coupling. The conductors are sandwiched between a pair of ground planes. The coupling factor is dependent only on the thickness and dielectric constant of the dielectric spacer at the point of conductor crossover. (AEC)

Computation of indirect nuclear spin-spin couplings with reduced complexity in pure and hybrid density functional approximations.

PubMed

Luenser, Arne; Kussmann, Jörg; Ochsenfeld, Christian

2016-09-28

We present a (sub)linear-scaling algorithm to determine indirect nuclear spin-spin coupling constants at the Hartree-Fock and Kohn-Sham density functional levels of theory. Employing efficient integral algorithms and sparse algebra routines, an overall (sub)linear scaling behavior can be obtained for systems with a non-vanishing HOMO-LUMO gap. Calculations on systems with over 1000 atoms and 20 000 basis functions illustrate the performance and accuracy of our reference implementation. Specifically, we demonstrate that linear algebra dominates the runtime of conventional algorithms for 10 000 basis functions and above. Attainable speedups of our method exceed 6 × in total runtime and 10 × in the linear algebra steps for the tested systems. Furthermore, a convergence study of spin-spin couplings of an aminopyrazole peptide upon inclusion of the water environment is presented: using the new method it is shown that large solvent spheres are necessary to converge spin-spin coupling values.

Equation of State for Isospin Asymmetric Nuclear Matter Using Lane Potential

NASA Astrophysics Data System (ADS)

Basu, D. N.; Chowdhury, P. Roy; Samanta, C.

2006-10-01

A mean field calculation for obtaining the equation of state (EOS) for symmetric nuclear matter from a density dependent M3Y interaction supplemented by a zero-range potential is described. The energy per nucleon is minimized to obtain the ground state of symmetric nuclear matter. The saturation energy per nucleon used for nuclear matter calculations is determined from the co-efficient of the volume term of Bethe--Weizsäcker mass formula which is evaluated by fitting the recent experimental and estimated atomic mass excesses from Audi--Wapstra--Thibault atomic mass table by minimizing the mean square deviation. The constants of density dependence of the effective interaction are obtained by reproducing the saturation energy per nucleon and the saturation density of spin and isospin symmetric cold infinite nuclear matter. The EOS of symmetric nuclear matter, thus obtained, provide reasonably good estimate of nuclear incompressibility. Once the constants of density dependence are determined, EOS for asymmetric nuclear matter is calculated by adding to the isoscalar part, the isovector component of the M3Y interaction that do not contribute to the EOS of symmetric nuclear matter. These EOS are then used to calculate the pressure, the energy density and the velocity of sound in symmetric as well as isospin asymmetric nuclear matter.

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

Mallow, Anne M; Abdelaziz, Omar; Graham, Samuel

The thermal charging performance of phase change materials, specifically paraffin wax, combined with compressed expanded natural graphite foam is studied under constant heat flux and constant temperature conditions. By varying the heat flux between 0.39 W/cm2 and 1.55 W/cm2 or maintaining a boundary temperature of 60 C for four graphite foam bulk densities, the impact on the rate of thermal energy storage is discussed. Thermal charging experiments indicate that thermal conductivity of the composite is an insufficient metric to compare the influence of graphite foam on the rate of thermal energy storage of the PCM composite. By dividing the latentmore » heat of the composite by the time to melt for various boundary conditions and graphite foam bulk densities, it is determined that bulk density selection is dependent on the applied boundary condition. A greater bulk density is advantageous for samples exposed to a constant temperature near the melting temperature as compared to constant heat flux conditions where a lower bulk density is adequate. Furthermore, the anisotropic nature of graphite foam bulk densities greater than 50 kg/m3 is shown to have an insignificant impact on the rate of thermal charging. These experimental results are used to validate a computational model for future use in the design of thermal batteries for waste heat recovery.« less

Accuracy, precision, and economic efficiency for three methods of thrips (Thysanoptera: Thripidae) population density assessment.

PubMed

Sutherland, Andrew M; Parrella, Michael P

2011-08-01

Western flower thrips, Frankliniella occidentalis (Pergande) (Thysanoptera: Thripidae), is a major horticultural pest and an important vector of plant viruses in many parts of the world. Methods for assessing thrips population density for pest management decision support are often inaccurate or imprecise due to thrips' positive thigmotaxis, small size, and naturally aggregated populations. Two established methods, flower tapping and an alcohol wash, were compared with a novel method, plant desiccation coupled with passive trapping, using accuracy, precision and economic efficiency as comparative variables. Observed accuracy was statistically similar and low (37.8-53.6%) for all three methods. Flower tapping was the least expensive method, in terms of person-hours, whereas the alcohol wash method was the most expensive. Precision, expressed by relative variation, depended on location within the greenhouse, location on greenhouse benches, and the sampling week, but it was generally highest for the flower tapping and desiccation methods. Economic efficiency, expressed by relative net precision, was highest for the flower tapping method and lowest for the alcohol wash method. Advantages and disadvantages are discussed for all three methods used. If relative density assessment methods such as these can all be assumed to accurately estimate a constant proportion of absolute density, then high precision becomes the methodological goal in terms of measuring insect population density, decision making for pest management, and pesticide efficacy assessments.

Plasma-based wakefield accelerators as sources of axion-like particles

NASA Astrophysics Data System (ADS)

Burton, David A.; Noble, Adam

2018-03-01

We estimate the average flux density of minimally-coupled axion-like particles (ALPs) generated by a laser-driven plasma wakefield propagating along a constant strong magnetic field. Our calculations suggest that a terrestrial source based on this approach could generate a pulse of ALPs whose flux density is comparable to that of solar ALPs at Earth. This mechanism is optimal for ALPs with mass in the range of interest of contemporary experiments designed to detect dark matter using microwave cavities.

Adiabatic elimination of inertia of the stochastic microswimmer driven by α -stable noise

NASA Astrophysics Data System (ADS)

Noetel, Joerg; Sokolov, Igor M.; Schimansky-Geier, Lutz

2017-10-01

We consider a microswimmer that moves in two dimensions at a constant speed and changes the direction of its motion due to a torque consisting of a constant and a fluctuating component. The latter will be modeled by a symmetric Lévy-stable (α -stable) noise. The purpose is to develop a kinetic approach to eliminate the angular component of the dynamics to find a coarse-grained description in the coordinate space. By defining the joint probability density function of the position and of the orientation of the particle through the Fokker-Planck equation, we derive transport equations for the position-dependent marginal density, the particle's mean velocity, and the velocity's variance. At time scales larger than the relaxation time of the torque τϕ, the two higher moments follow the marginal density and can be adiabatically eliminated. As a result, a closed equation for the marginal density follows. This equation, which gives a coarse-grained description of the microswimmer's positions at time scales t ≫τϕ , is a diffusion equation with a constant diffusion coefficient depending on the properties of the noise. Hence, the long-time dynamics of a microswimmer can be described as a normal, diffusive, Brownian motion with Gaussian increments.

Adiabatic elimination of inertia of the stochastic microswimmer driven by α-stable noise.

PubMed

Noetel, Joerg; Sokolov, Igor M; Schimansky-Geier, Lutz

2017-10-01

We consider a microswimmer that moves in two dimensions at a constant speed and changes the direction of its motion due to a torque consisting of a constant and a fluctuating component. The latter will be modeled by a symmetric Lévy-stable (α-stable) noise. The purpose is to develop a kinetic approach to eliminate the angular component of the dynamics to find a coarse-grained description in the coordinate space. By defining the joint probability density function of the position and of the orientation of the particle through the Fokker-Planck equation, we derive transport equations for the position-dependent marginal density, the particle's mean velocity, and the velocity's variance. At time scales larger than the relaxation time of the torque τ_{ϕ}, the two higher moments follow the marginal density and can be adiabatically eliminated. As a result, a closed equation for the marginal density follows. This equation, which gives a coarse-grained description of the microswimmer's positions at time scales t≫τ_{ϕ}, is a diffusion equation with a constant diffusion coefficient depending on the properties of the noise. Hence, the long-time dynamics of a microswimmer can be described as a normal, diffusive, Brownian motion with Gaussian increments.

Repetition rate dependency of low-density plasma effects during femtosecond-laser-based surgery of biological tissue

NASA Astrophysics Data System (ADS)

Kuetemeyer, K.; Baumgart, J.; Lubatschowski, H.; Heisterkamp, A.

2009-11-01

Femtosecond laser based nanosurgery of biological tissue is usually done in two different regimes. Depending on the application, low kHz repetition rates above the optical breakdown threshold or high MHz repetition rates in the low-density plasma regime are used. In contrast to the well understood optical breakdown, mechanisms leading to dissection below this threshold are not well known due to the complexity of chemical effects with high numbers of interacting molecules. Furthermore, the laser repetition rate may influence their efficiency. In this paper, we present our study on low-density plasma effects in biological tissue depending on repetition rate by static exposure of porcine corneal stroma to femtosecond pulses. We observed a continuous increase of the laser-induced damage with decreasing repetition rate over two orders of magnitude at constant numbers of applied laser pulses or constant laser pulse energies. Therefore, low repetition rates in the kHz regime are advantageous to minimize the total delivered energy to biological tissue during femtosecond laser irradiation. However, due to frequent excessive damage in this regime directly above the threshold, MHz repetition rates are preferable to create nanometer-sized cuts in the low-density plasma regime.

Chromophore-Dependent Intramolecular Exciton-Vibrational Coupling in the FMO Complex: Quantification and Importance for Exciton Dynamics.

PubMed

Padula, Daniele; Lee, Myeong H; Claridge, Kirsten; Troisi, Alessandro

2017-11-02

In this paper, we adopt an approach suitable for monitoring the time evolution of the intramolecular contribution to the spectral density of a set of identical chromophores embedded in their respective environments. We apply the proposed method to the Fenna-Matthews-Olson (FMO) complex, with the objective to quantify the differences among site-dependent spectral densities and the impact of such differences on the exciton dynamics of the system. Our approach takes advantage of the vertical gradient approximation to reduce the computational demands of the normal modes analysis. We show that the region of the spectral density that is believed to strongly influence the exciton dynamics changes significantly in the timescale of tens of nanoseconds. We then studied the impact of the intramolecular vibrations on the exciton dynamics by considering a model of FMO in a vibronic basis and neglecting the interaction with the environment to isolate the role of the intramolecular exciton-vibration coupling. In agreement with the assumptions in the literature, we demonstrate that high frequency modes at energy much larger than the excitonic energy splitting have negligible influence on exciton dynamics despite the large exciton-vibration coupling. We also find that the impact of including the site-dependent spectral densities on exciton dynamics is not very significant, indicating that it may be acceptable to apply the same spectral density on all sites. However, care needs to be taken for the description of the exciton-vibrational coupling in the low frequency part of intramolecular modes because exciton dynamics is more susceptible to low frequency modes despite their small Huang-Rhys factors.

Mechanistic Explanation of the pH Dependence and Onset Potentials for Hydrocarbon Products from Electrochemical Reduction of CO on Cu (111)

DOE PAGES

Xiao, Hai; Cheng, Tao; Goddard, William A.; ...

2015-12-30

Energy and environmental concerns demand development of more efficient and selective electrodes for electrochemical reduction of CO 2 to form fuels and chemicals. Since Cu is the only pure metal exhibiting reduction to form hydrocarbon chemicals, we focus here on the Cu (111) electrode. We present a methodology for density functional theory calculations to obtain accurate onset electrochemical potentials with explicit constant electrochemical potential and pH effects using implicit solvation. We predict the atomistic mechanisms underlying electrochemical reduction of CO, finding that (1) at acidic pH, the C 1 pathway proceeds through COH to CHOH to form CH 4 whilemore » C 2 (C 3) pathways are kinetically blocked; (2) at neutral pH, the C 1 and C 2 (C 3) pathways share the COH common intermediate, where the branch to C-C coupling is realized by a novel CO-COH pathway; and (3) at high pH, early C-C coupling through adsorbed CO dimerization dominates, suppressing the C 1 pathways by kinetics, thereby boosting selectivity for multi-carbon products.« less

Ice-coupled wave propagation across an abrupt change in ice rigidity, density, or thickness

NASA Astrophysics Data System (ADS)

Barrett, Murray D.; Squire, Vernon A.

1996-09-01

The model of Fox and Squire [1990, 1991, 1994], which discusses the oblique propagation of surface gravity waves from the open sea into an ice sheet of constant thickness and properties, is augmented to include propagation across an abrupt transition of properties within a continuous ice sheet or across two dissimilar ice sheets that abut one another but are free to move independently. Rigidity, thickness, and/or density may change across the transition, allowing, for example, the modeling of ice-coupled waves into, across, and out of refrozen leads and polynyas, across cracks, and through coherent pressure ridges. Reflection and transmission behavior is reported for various changes in properties under both types of transition conditions.

Electronic, phonon and superconducting properties of LaPtBi half-Heusler compound

NASA Astrophysics Data System (ADS)

Shrivastava, Deepika; Sanyal, Sankar P.

2018-05-01

In the framework of density functional theory based on plane wave pseudopotential method and linear response technique, we have studied the electronic, phonon and superconducting properties of LaPtBi half-Heusler compound. The electronic band structure and density of states show that it is gapless semiconductor which is consistent with previous results. The positive phonon frequencies confirm the stability of this compound in cubic MgAgAs phase. Superconductivity is studied in terms of Eliashberg spectral function (α2F(ω)), electron-phonon coupling constants (λ). The value of electron-phonon coupling parameter is found to be 0.41 and the superconducting transition temperature is calculated to be 0.76 K, in excellent agreement with the experimentally reported values.

Prediction of electronic and optical properties of ZnAl2Te4 defect chalcopyrite semiconductor: an ab-initio study

NASA Astrophysics Data System (ADS)

Mayengbam, Rishikanta; Tripathy, S. K.; Pandey, B. P.

2018-03-01

In this paper, we have investigated the structural, electronic and optical properties of ZnAl2Te4 defect chalcopyrite semiconductor using generalized gradient approximation (GGA) within density functional theory (DFT). We have calculated the optimized lattice constants (a and c) and compared with the available experimental values. The optimized lattice constants have been used to calculate the energy band gap and found to be 1.57 eV. The partial density of states and total density of states have been discussed in detail. The frequency dependent dielectric constant and refractive index have been calculated and plotted in the energy range 0-13 eV. All the above parameters have been compared with the available experimental and theoretical values and found good agreement between them.

Finite temperature m=0 upper-hybrid modes in a non-neutral plasma, theory and simulation.

NASA Astrophysics Data System (ADS)

Hart, Grant W.; Takeshi Nakata, M.; Spencer, Ross L.

2007-11-01

Axisymmetric upper-hybrid oscillations have been known to exist in non-neutral plasmas and FTICR/MS devices for a number of years^1,2. However, because they are electrostatic in nature and axisymmetric, they are self-shielding and therefore difficult to detect in long systems. Previous theoretical studies have assumed a zero temperature plasma. In the zero temperature limit these oscillations are not properly represented as a mode, because the frequency at a given radius depends only on the local density and is not coupled to neighboring radii, much like the zero temperature plasma oscillation. Finite temperature provides the coupling which links the oscillation into a coherent mode. We have analyzed the finite-temperature theory of these modes and find that they form an infinite set of modes with frequencies above 2̂c- 2̂p. For a constant density plasma the eigenmodes are Bessel functions. For a more general plasma the eigenmodes must be numerically calculated. We have simulated these modes in our r-θ particle-in-cell code that includes a full Lorentz-force mover^3 and find that the eigenmodes correspond well with the theory.^1 J.J. Bollinger, et al., Phys. Rev. A 48, 525 (1993).^2 S.E. Barlow, et al., Int. J. Mass Spectrom. Ion Processes 74, 97 (1986).^3 M. Takeshi Nakata, et al., Bull. Am. Phys. Soc. 51, 245 (2006).

Constraints on parton distribution functions and extraction of the strong coupling constant from the inclusive jet cross section in pp collisions at $$\\sqrt{s} = 7$$ $$\\,\\text {TeV}$$

DOE PAGES

Khachatryan, Vardan

2015-06-26

The inclusive jet cross section for proton–proton collisions at a centre-of-mass energy of 7TeVwas measured by the CMS Collaboration at the LHC with data corresponding to an integrated luminosity of 5.0fb -1. The measurement covers a phase space up to 2TeV in jet transverse momentum and 2.5 in absolute jet rapidity. The statistical precision of these data leads to stringent constraints on the parton distribution functions of the proton. The data provide important input for the gluon density at high fractions of the proton momentum and for the strong coupling constant at large energy scales. Using predictions from perturbative quantummore » chromodynamics at next-to-leading order, complemented with electroweak corrections, the constraining power of these data is investigated and the strong coupling constant at the Z boson mass M Z is determined to be α S(M Z)=0.1185±0.0019(exp) +0.0060 -0.0037(theo), which is in agreement with the world average.« less

Many-body effects and ultraviolet renormalization in three-dimensional Dirac materials

NASA Astrophysics Data System (ADS)

Throckmorton, Robert E.; Hofmann, Johannes; Barnes, Edwin; Das Sarma, S.

2015-09-01

We develop a theory for electron-electron interaction-induced many-body effects in three-dimensional Weyl or Dirac semimetals, including interaction corrections to the polarizability, electron self-energy, and vertex function, up to second order in the effective fine-structure constant of the Dirac material. These results are used to derive the higher-order ultraviolet renormalization of the Fermi velocity, effective coupling, and quasiparticle residue, revealing that the corrections to the renormalization group flows of both the velocity and coupling counteract the leading-order tendencies of velocity enhancement and coupling suppression at low energies. This in turn leads to the emergence of a critical coupling above which the interaction strength grows with decreasing energy scale. In addition, we identify a range of coupling strengths below the critical point in which the Fermi velocity varies nonmonotonically as the low-energy, noninteracting fixed point is approached. Furthermore, we find that while the higher-order correction to the flow of the coupling is generally small compared to the leading order, the corresponding correction to the velocity flow carries an additional factor of the Dirac cone flavor number (the multiplicity of electron species, e.g. ground-state valley degeneracy arising from the band structure) relative to the leading-order result. Thus, for materials with a larger multiplicity, the regime of velocity nonmonotonicity is reached for modest values of the coupling strength. This is in stark contrast to an approach based on a large-N expansion or the random phase approximation (RPA), where higher-order corrections are strongly suppressed for larger values of the Dirac cone multiplicity. This suggests that perturbation theory in the coupling constant (i.e., the loop expansion) and the RPA/large-N expansion are complementary in the sense that they are applicable in different parameter regimes of the theory. We show how our results for the ultraviolet renormalization of quasiparticle properties can be tested experimentally through measurements of quantities such as the optical conductivity or dielectric function (with carrier density or temperature acting as the scale being varied to induce the running coupling). Although experiments typically access the finite-density regime, we show that our zero-density results still capture clear many-body signatures that should be visible at higher temperatures even in real systems with disorder and finite doping.

Electronic structure and electron-phonon interaction in hexagonal yttrium by density functional calculations

NASA Astrophysics Data System (ADS)

Singh, Prabhakar P.

2007-03-01

To understand the pressure-induced changes in the electronic structure and the electron-phonon interaction in yttrium, we have studied hexagonal-close-packed (hcp) yttrium, stable at ambient pressure, and double hexagonal-close-packed (dhcp) yttrium, stable up to around 44GPa , using density-functional-based methods. Our results show that as one goes from hcp yttrium to dhcp yttrium, there are (i) a substantial charge transfer from s→d with extensive modifications of the d band and a sizable reduction in the density of states at the Fermi energy, (ii) a substantial stiffening of phonon modes with the electron-phonon coupling covering the entire frequency range, and (iii) an increase in the electron-phonon coupling constant λ from 0.55 to 1.24, leading to a change in the superconducting transition temperature Tc from 0.3to15.3K for μ*=0.2 .

Dependence of synchronization on frequency mismatch and network configuration in chemo-mechanical oscillators

NASA Astrophysics Data System (ADS)

Kumar, Pawan; Parmananda, P.

2018-04-01

In this paper, synchronization among the mercury beating heart (MBH) oscillators is studied. In the first set of experiments, two MBH oscillators were taken. Frequency of one oscillator is kept constant and that of the other is increased monotonically. These were then coupled using bidirectional and unidirectional coupling mechanisms separately. Dependence of synchronization on the frequency difference between the two oscillators is investigated. For the second set of experiments involving unidirectional coupling, an ensemble of fifteen oscillators was taken and different configurations of these oscillators were considered. These include an all-to-all network and fractionally distributed master slave configurations. The effect of both the extent of coupling and network configuration on synchronization among these oscillators was investigated.

Evolution of Mars' northern polar seasonal CO2 deposits: Variations in surface brightness and bulk density

NASA Astrophysics Data System (ADS)

Mount, Christopher P.; Titus, Timothy N.

2015-07-01

Small-scale variations of seasonal ice are explored at different geomorphic units on the Northern Polar Seasonal Cap (NPSC). We use seasonal rock shadow measurements, combined with visible and thermal observations, to calculate density over time. The coupling of volume density and albedo allows us to determine the microphysical state of the seasonal CO2 ice. We find two distinct end-members across the NPSC: (1) Snow deposits may anneal to form an overlying slab layer that fractures. These low-density deposits maintain relatively constant densities over springtime. (2) Porous slab deposits likely anneal rapidly in early spring and fracture in late spring. These high-density deposits dramatically increase in density over time. The end-members appear to be correlated with latitude.

Evolution of Mars’ Northern Polar Seasonal CO2 deposits: variations in surface brightness and bulk density

USGS Publications Warehouse

Mount, Christopher P.; Titus, Timothy N.

2015-01-01

Small scale variations of seasonal ice are explored at different geomorphic units on the Northern Polar Seasonal Cap (NPSC). We use seasonal rock shadow measurements, combined with visible and thermal observations, to calculate density over time. The coupling of volume density and albedo allows us to determine the microphysical state of the seasonal CO2 ice. We find two distinct endmembers across the NPSC: 1) Snow deposits may anneal to form an overlying slab layer that fractures. These low density deposits maintain relatively constant densities over springtime. 2) Porous slab deposits likely anneal rapidly in early spring and fracture in late spring. These high density deposits dramatically increase in density over time. The endmembers appear to be correlated with latitude.

On N. Park's Analytical solution for steady state density- and mixing regime—dependent solute transport in a vertical soil column

NASA Astrophysics Data System (ADS)

Thiele, Michael

1998-04-01

Recently, Park [1996] presented an analytical solution for stationary one-dimensional solute transport in a variable-density fluid flow through a vertical soil column. He used the widespread Bear-Scheidegger dispersion model describing solute mixing as a sum of molecular diffusion and velocity-proportional mechanical dispersion effects. His closed-form implicit concentration and pressure distributions thus allow for a discussion of the combined impact of molecular diffusion and mechanical dispersion in a variable-density environment. Whereas Park only considered the example of vanishing molecular diffusion in detail, both phenomena are taken into account simultaneously in the present study in order to elucidate their different influences on concentration distribution characteristics. The boundary value problem dealt with herein is based on an upward inflow of high-density fluid of constant solute concentration and corresponding outflow of a lower constant concentration fluid at the upper end of the column when dispersivity does not change along the flow path. The thickness of the transition zone between the two fluids appeared to strongly depend on the prevailing share of the molecular diffusion and mechanical dispersion mechanisms. The latter can be characterized by a molecular Peclet number Pe, which here is defined as the ratio of the column outflow velocity multiplied by a characteristic pore size and the molecular diffusion coefficient. For very small values of Pe, when molecular diffusion represents the exclusive mixing process, density differences have no impact on transition zone thicknesses. A relative density-;dependent thickness increases with flow velocities (increasing Pe values) very rapidly compared to the density-independent case, and after having passed a maximum decreases asymptotically to a constant value for the large Peclet number limit when mechanical dispersion is the only mixing mechanism. Hence the special transport problem analyzed gives further evidence for the importance of simultaneously considering molecular diffusion and mechanical dispersion in gravity-affected solute transport in porous media.

Fast Faraday fading of long range satellite signals.

NASA Technical Reports Server (NTRS)

Heron, M. L.

1972-01-01

20 MHz radio signals have been received during the day from satellite Beacon-B when it was below the optical horizon by using a bank of narrow filters to improve the signal to noise ratio. The Faraday fading rate becomes constant, under these conditions, at a level determined by the plasma frequency just below the F-layer peak. Variations in the Faraday fading rate reveal fluctuations in the electron density near the peak, while the rate of attaining the constant level depends on the shape of the electron density profile.

Planck 2015 results: XIV. Dark energy and modified gravity

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

Ade, P. A. R.; Aghanim, N.; Arnaud, M.

For this research, we study the implications of Planck data for models of dark energy (DE) and modified gravity (MG) beyond the standard cosmological constant scenario. We start with cases where the DE only directly affects the background evolution, considering Taylor expansions of the equation of state w(a), as well as principal component analysis and parameterizations related to the potential of a minimally coupled DE scalar field. When estimating the density of DE at early times, we significantly improve present constraints and find that it has to be below ~2% (at 95% confidence) of the critical density, even when forcedmore » to play a role for z < 50 only. We then move to general parameterizations of the DE or MG perturbations that encompass both effective field theories and the phenomenology of gravitational potentials in MG models. Lastly, we test a range of specific models, such as k-essence, f(R) theories, and coupled DE. In addition to the latest Planck data, for our main analyses, we use background constraints from baryonic acoustic oscillations, type-Ia supernovae, and local measurements of the Hubble constant. We further show the impact of measurements of the cosmological perturbations, such as redshift-space distortions and weak gravitational lensing. These additional probes are important tools for testing MG models and for breaking degeneracies that are still present in the combination of Planck and background data sets. All results that include only background parameterizations (expansion of the equation of state, early DE, general potentials in minimally-coupled scalar fields or principal component analysis) are in agreement with ΛCDM. Finally, when testing models that also change perturbations (even when the background is fixed to ΛCDM), some tensions appear in a few scenarios: the maximum one found is ~2σ for Planck TT+lowP when parameterizing observables related to the gravitational potentials with a chosen time dependence; the tension increases to, at most, 3σ when external data sets are included. It however disappears when including CMB lensing.« less

Planck 2015 results: XIV. Dark energy and modified gravity

DOE PAGES

Ade, P. A. R.; Aghanim, N.; Arnaud, M.; ...

2016-09-20

For this research, we study the implications of Planck data for models of dark energy (DE) and modified gravity (MG) beyond the standard cosmological constant scenario. We start with cases where the DE only directly affects the background evolution, considering Taylor expansions of the equation of state w(a), as well as principal component analysis and parameterizations related to the potential of a minimally coupled DE scalar field. When estimating the density of DE at early times, we significantly improve present constraints and find that it has to be below ~2% (at 95% confidence) of the critical density, even when forcedmore » to play a role for z < 50 only. We then move to general parameterizations of the DE or MG perturbations that encompass both effective field theories and the phenomenology of gravitational potentials in MG models. Lastly, we test a range of specific models, such as k-essence, f(R) theories, and coupled DE. In addition to the latest Planck data, for our main analyses, we use background constraints from baryonic acoustic oscillations, type-Ia supernovae, and local measurements of the Hubble constant. We further show the impact of measurements of the cosmological perturbations, such as redshift-space distortions and weak gravitational lensing. These additional probes are important tools for testing MG models and for breaking degeneracies that are still present in the combination of Planck and background data sets. All results that include only background parameterizations (expansion of the equation of state, early DE, general potentials in minimally-coupled scalar fields or principal component analysis) are in agreement with ΛCDM. Finally, when testing models that also change perturbations (even when the background is fixed to ΛCDM), some tensions appear in a few scenarios: the maximum one found is ~2σ for Planck TT+lowP when parameterizing observables related to the gravitational potentials with a chosen time dependence; the tension increases to, at most, 3σ when external data sets are included. It however disappears when including CMB lensing.« less

Structure and NMR spectra of some [2.2]paracyclophanes. The dilemma of [2.2]paracyclophane symmetry.

PubMed

Dodziuk, Helena; Szymański, Sławomir; Jaźwiński, Jarosław; Ostrowski, Maciej; Demissie, Taye Beyene; Ruud, Kenneth; Kuś, Piotr; Hopf, Henning; Lin, Shaw-Tao

2011-09-29

Density functional theory (DFT) quantum chemical calculations of the structure and NMR parameters for highly strained hydrocarbon [2.2]paracyclophane 1 and its three derivatives are presented. The calculated NMR parameters are compared with the experimental ones. By least-squares fitting of the (1)H spectra, almost all J(HH) coupling constants could be obtained with high accuracy. Theoretical vicinal J(HH) couplings in the aliphatic bridges, calculated using different basis sets (6-311G(d,p), and Huz-IV) reproduce the experimental values with essentially the same root-mean-square (rms) error of about 1.3 Hz, regardless of the basis set used. These discrepancies could be in part due to a considerable impact of rovibrational effects on the observed J(HH) couplings, since the latter show a measurable dependence on temperature. Because of the lasting literature controversies concerning the symmetry of parent compound 1, D(2h) versus D(2), a critical analysis of the relevant literature data is carried out. The symmetry issue is prone to confusion because, according to some literature claims, the two hypothetical enantiomeric D(2) structures of 1 could be separated by a very low energy barrier that would explain the occurrence of rovibrational effects on the observed vicinal J(HH) couplings. However, the D(2h) symmetry of 1 with a flat energy minimum could also account for these effects.

Density Convection near Radiating ICRF Antennas and its Effect on the Coupling of Lower Hybrid Waves

NASA Astrophysics Data System (ADS)

Ekedahl, A.; Colas, L.; Mayoral, M.-L.; Beaumont, B.; Bibet, Ph.; Brémond, S.; Kazarian, F.; Mailloux, J.; Noterdaeme, J.-M.; Efda-Jet Contributors

2003-12-01

Combined operation of Lower Hybrid (LH) and Ion Cyclotron Resonance Frequency (ICRF) waves can result in a degradation of the LH wave coupling, as observed both in the Tore Supra and JET tokamaks. The reflection coefficient on the part of the LH launcher magnetically connected to the powered ICRF antenna increases, suggesting a local decrease in the electron density in the connecting flux tubes. This has been confirmed by Langmuir probe measurements on the LH launchers in the latest Tore Supra experiments. Moreover, recent experiments in JET indicate that the LH coupling degradation depends on the ICRF power and its launched k//-spectrum. The 2D density distribution around the Tore Supra ICRF antennas has been modelled with the CELLS-code, balancing parallel losses with diffusive transport and sheath induced E×B convection, obtained from RF field mapping using the ICANT-code. The calculations are in qualitative agreement with the experimental observations, i.e. density depletion is obtained, localised mainly in the antenna shadow, and dependent on ICRF power and antenna spectrum.

Flap-Lag-Torsion Stability in Forward Flight

NASA Technical Reports Server (NTRS)

Panda, B.; Chopra, I.

1985-01-01

An aeroelastic stability of three-degree flap-lag-torsion blade in forward flight is examined. Quasisteady aerodynamics with a dynamic inflow model is used. The nonlinear time dependent periodic blade response is calculated using an iterative procedure based on Floquet theory. The periodic perturbation equations are solved for stability using Floquet transition matrix theory as well as constant coefficient approximation in the fixed reference frame. Results are presented for both stiff-inplane and soft-inplane blade configurations. The effects of several parameters on blade stability are examined, including structural coupling, pitch-flap and pitch-lag coupling, torsion stiffness, steady inflow distribution, dynamic inflow, blade response solution and constant coefficient approximation.

A new efficient method for calculation of Frenkel exciton parameters in molecular aggregates

NASA Astrophysics Data System (ADS)

Plötz, Per-Arno; Niehaus, Thomas; Kühn, Oliver

2014-05-01

The Frenkel exciton Hamiltonian is at the heart of many simulations of excitation energy transfer in molecular aggregates. It separates the aggregate into Coulomb-coupled monomers. Here it is shown that the respective parameters, i.e., monomeric excitation energies and Coulomb couplings between transition densities can be efficiently calculated using time-dependent tight-binding-based density functional theory (TD-DFTB). Specifically, Coulomb couplings are expressed in terms of self-consistently determined Mulliken transition charges. The approach is applied to two dimer systems. First, formaldehyde oxime for which a detailed comparison with standard DFT using the B3LYP and the PBE functionals as well as with SCS-CC2 is provided. Second, the Coulomb coupling is explored in dependence on the intermolecular coordinates for a perylene bisimide dimer. This provides structural evidence for the previously observed biphasic aggregation behavior of this dye.

Crossover to the anomalous quantum regime in the extrinsic spin Hall effect of graphene

NASA Astrophysics Data System (ADS)

Ferreira, Aires; Milletari, Mirco

Recent reports of spin-orbit coupling enhancement in chemically modified graphene have opened doors to studies of the spin Hall effect with massless chiral fermions. Here, we theoretically investigate the interaction and impurity density dependence of the extrinsic spin Hall effect in spin-orbit coupled graphene. We present a nonperturbative quantum diagrammatic calculation of the spin Hall response function in the strong-coupling regime that incorporates skew scattering and anomalous impurity density-independent contributions on equal footing. The spin Hall conductivity dependence on Fermi energy and electron-impurity interaction strength reveals the existence of experimentally accessible regions where anomalous quantum processes dominate. Our findings suggest that spin-orbit-coupled graphene is an ideal model system for probing the competition between semiclassical and bona fide quantum scattering mechanisms underlying the spin Hall effect. A.F. gratefully acknowledges the financial support of the Royal Society (U.K.).

Diabatization for Time-Dependent Density Functional Theory: Exciton Transfers and Related Conical Intersections.

PubMed

Tamura, Hiroyuki

2016-11-23

Intermolecular exciton transfers and related conical intersections are analyzed by diabatization for time-dependent density functional theory. The diabatic states are expressed as a linear combination of the adiabatic states so as to emulate the well-defined reference states. The singlet exciton coupling calculated by the diabatization scheme includes contributions from the Coulomb (Förster) and electron exchange (Dexter) couplings. For triplet exciton transfers, the Dexter coupling, charge transfer integral, and diabatic potentials of stacked molecules are calculated for analyzing direct and superexchange pathways. We discuss some topologies of molecular aggregates that induce conical intersections on the vanishing points of the exciton coupling, namely boundary of H- and J-aggregates and T-shape aggregates, as well as canceled exciton coupling to the bright state of H-aggregate, i.e., selective exciton transfer to the dark state. The diabatization scheme automatically accounts for the Berry phase by fixing the signs of reference states while scanning the coordinates.

Doping influence on Sm1 - x Th x OFeAs superconducting properties: Observation of the effect of intrinsic multiple Andreev reflections and determination of the superconducting parameters

NASA Astrophysics Data System (ADS)

Kuzmicheva, T. E.; Kuzmichev, S. A.; Zhigadlo, N. D.

2014-04-01

We studied SNS and S-N-S-N-...-S contacts (where S is a superconductor and N is a normal metal) formed by "break-junction" technique in polycrystalline Sm1 - x Th x OFeAs superconductor samples with critical temperatures T C = 34-45 K. In such contacts (intrinsic) multiple Andreev reflections effects were observed. Using spectroscopies based on these effects, we detected two independent bulk order parameters and determined their magnitudes. Theoretical analysis of the large and the small gap temperature dependences revealed superconducting properties of Sm1 - x Th x OFeAs to be driven by intraband coupling, and (where V ij are the electron-boson interaction matrix elements), whereas the ratio between density of states for the bands with the small and the large gap, N 2/ N 1, correspondingly, was roughly of an order. We estimated "solo" BCS-ratio values in a hypothetic case of zero interband coupling ( V i ≠ j = 0) for each condensate as 2ΔL, S/ k B T {C/L,S} ≤ 4.5. The values are constant within the range of critical temperatures studied, and correspond to a case of strong intraband electron-phonon coupling.

Theoretical study of the magnetic behavior of hexanuclear Cu(II) and Ni(II) polysiloxanolato complexes.

PubMed

Ruiz, Eliseo; Cano, Joan; Alvarez, Santiago; Caneschi, Andrea; Gatteschi, Dante

2003-06-04

A theoretical density functional study of the exchange coupling in hexanuclear polysiloxanolato-bridged complexes of Cu(II) and Ni(II) is presented. By calculating the energies of three different spin configurations, we can obtain estimates of the first-, second-, and third-neighbor exchange coupling constants. The study has been carried out for the complete structures of the Cu pristine cluster and of the chloroenclathrated Ni complex as well as for the hypotethical pristine Ni compound and for magnetically dinuclear analogues M(2)Zn(4) (M = Cu, Ni).

Quantum chaos on a critical Fermi surface.

PubMed

Patel, Aavishkar A; Sachdev, Subir

2017-02-21

We compute parameters characterizing many-body quantum chaos for a critical Fermi surface without quasiparticle excitations. We examine a theory of [Formula: see text] species of fermions at nonzero density coupled to a [Formula: see text] gauge field in two spatial dimensions and determine the Lyapunov rate and the butterfly velocity in an extended random-phase approximation. The thermal diffusivity is found to be universally related to these chaos parameters; i.e., the relationship is independent of [Formula: see text], the gauge-coupling constant, the Fermi velocity, the Fermi surface curvature, and high-energy details.

Dependence of cancer cell adhesion kinetics on integrin ligand surface density measured by a high-throughput label-free resonant waveguide grating biosensor.

PubMed

Orgovan, Norbert; Peter, Beatrix; Bősze, Szilvia; Ramsden, Jeremy J; Szabó, Bálint; Horvath, Robert

2014-02-07

A novel high-throughput label-free resonant waveguide grating (RWG) imager biosensor, the Epic® BenchTop (BT), was utilized to determine the dependence of cell spreading kinetics on the average surface density (v(RGD)) of integrin ligand RGD-motifs. v(RGD) was tuned over four orders of magnitude by co-adsorbing the biologically inactive PLL-g-PEG and the RGD-functionalized PLL-g-PEG-RGD synthetic copolymers from their mixed solutions onto the sensor surface. Using highly adherent human cervical tumor (HeLa) cells as a model system, cell adhesion kinetic data of unprecedented quality were obtained. Spreading kinetics were fitted with the logistic equation to obtain the spreading rate constant (r) and the maximum biosensor response (Δλmax), which is assumed to be directly proportional to the maximum spread contact area (Amax). r was found to be independent of the surface density of integrin ligands. In contrast, Δλmax increased with increasing RGD surface density until saturation at high densities. Interpreting the latter behavior with a simple kinetic mass action model, a 2D dissociation constant of 1753 ± 243 μm(-2) (corresponding to a 3D dissociation constant of ~30 μM) was obtained for the binding between RGD-specific integrins embedded in the cell membrane and PLL-g-PEG-RGD. All of these results were obtained completely noninvasively without using any labels.

Electron density modulation in a pulsed dual-frequency (2/13.56 MHz) dual-antenna inductively coupled plasma discharge

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

Sirse, Nishant, E-mail: nishant.sirse@dcu.ie; Mishra, Anurag; Yeom, Geun Y.

The electron density, n{sub e}, modulation is measured experimentally using a resonance hairpin probe in a pulsed, dual-frequency (2/13.56 MHz), dual-antenna, inductively coupled plasma discharge produced in argon-C{sub 4}F{sub 8} (90–10) gas mixtures. The 2 MHz power is pulsed at a frequency of 1 kHz, whereas 13.56 MHz power is applied in continuous wave mode. The discharge is operated at a range of conditions covering 3–50 mTorr, 100–600 W 13.56 MHz power level, 300–600 W 2 MHz peak power level, and duty ratio of 10%–90%. The experimental results reveal that the quasisteady state n{sub e} is greatly affected by the 2 MHz power levels and slightly affected by 13.56 MHzmore » power levels. It is observed that the electron density increases by a factor of 2–2.5 on increasing 2 MHz power level from 300 to 600 W, whereas n{sub e} increases by only ∼20% for 13.56 MHz power levels of 100–600 W. The rise time and decay time constant of n{sub e} monotonically decrease with an increase in either 2 or 13.56 MHz power level. This effect is stronger at low values of 2 MHz power level. For all the operating conditions, it is observed that the n{sub e} overshoots at the beginning of the on-phase before relaxing to a quasisteady state value. The relative overshoot density (in percent) depends on 2 and 13.56 MHz power levels. On increasing gas pressure, the n{sub e} at first increases, reaching to a maximum value, and then decreases with a further increase in gas pressure. The decay time constant of n{sub e} increases monotonically with pressure, increasing rapidly up to 10 mTorr gas pressure and at a slower rate of rise to 50 mTorr. At a fixed 2/13.56 MHz power level and 10 mTorr gas pressure, the quasisteady state n{sub e} shows maximum for 30%–40% duty ratio and decreases with a further increase in duty ratio.« less

Unconventional iron-based superconductor CsCa2Fe4As4F2: A first-principle study

NASA Astrophysics Data System (ADS)

Singh, Birender; Kumar, Pradeep

2018-05-01

In the present work, we have investigated the structural and electronic properties of newly discovered iron based superconductor CsCa2Fe4As4F2 using first principles calculations. Analysis of the density of states at the Fermi level suggests that Fe-3d states have dominating contribution, and within these 3d states contribution of eg states is significant suggesting multi-band nature of this superconductor. The upper bound of superconducting transition temperature, estimated using electron-phonon coupling constant is found to be ˜2.6 K. To produce the experimental value of transition temperature (28.2 K), a 4-5 times increase in the electron-phonon constant is necessary, hinting that conventional electron-phonon coupling is not enough to explain the origin of superconductivity.

Multiferroic properties of Indian natural ilmenite

NASA Astrophysics Data System (ADS)

Acharya, Truptimayee; Choudhary, R. N. P.

2017-03-01

In this communication, the main results and analysis of extensive studies of electric and magnetic characteristics (relative dielectric constant, tangent loss, electric polarization, electric transport, impedance, magnetic polarization and magneto-electric coupling coefficient) of Indian natural ilmenite (NI) have been presented. Preliminary structural analysis was studied by Rietveld refinement of room temperature XRD data, which suggests the rhombohedral crystal system of NI. Maxwell-Wagner mechanism was used to explain the nature of the frequency dependence of the relative dielectric constant. The impedance analysis reveals that below 270 °C, only the bulk contributes, whereas at higher temperature, both grain boundary and the bulk contribute to the resistive characteristics of the material. The magnitude of the depression angles of the semicircles in the Nyquist plot has been estimated. The correlated barrier hopping model has been used to explain the frequency dependence of ac conductivity of the material. The activation energy of the compound has been estimated using the temperature dependence of dc conductivity plot. The obtained polarization hysteresis loops manifest improper ferroelectric behavior of NI. The existence M-H hysteresis loop supports anti-ferromagnetism in the studied material. The magneto-electric voltage coupling coefficient is found to be 0.7 mV/cm Oe. Hence, other than dielectric constant, electric polarization, magnetization and magneto-electric studies support the existence of multiferroic properties in NI.

Dark energy and equivalence principle constraints from astrophysical tests of the stability of the fine-structure constant

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

Martins, C.J.A.P.; Pinho, A.M.M.; Alves, R.F.C.

2015-08-01

Astrophysical tests of the stability of fundamental couplings, such as the fine-structure constant α, are becoming an increasingly powerful probe of new physics. Here we discuss how these measurements, combined with local atomic clock tests and Type Ia supernova and Hubble parameter data, constrain the simplest class of dynamical dark energy models where the same degree of freedom is assumed to provide both the dark energy and (through a dimensionless coupling, ζ, to the electromagnetic sector) the α variation. Specifically, current data tightly constrains a combination of ζ and the present dark energy equation of state w{sub 0}. Moreover, inmore » these models the new degree of freedom inevitably couples to nucleons (through the α dependence of their masses) and leads to violations of the Weak Equivalence Principle. We obtain indirect bounds on the Eötvös parameter η that are typically stronger than the current direct ones. We discuss the model-dependence of our results and briefly comment on how the forthcoming generation of high-resolution ultra-stable spectrographs will enable significantly tighter constraints.« less

Effect of electron-phonon coupling on energy and density of states renormalizations of dynamically screened graphene

NASA Astrophysics Data System (ADS)

Leblanc, J. P. F.; Carbotte, J. P.; Nicol, E. J.

2012-02-01

Motivated by recent tunneling and angle-resolved photoemission (ARPES) work [1,2], we explore the combined effect of electron-electron and electron-phonon couplings on the renormalized energy dispersion, the spectral function, and the density of states of doped graphene. We find that the plasmarons seen in ARPES are also observable in the density of states and appear as structures with quadratic dependence on energy about the minima. Further, we illustrate how knowledge of the slopes of both the density of states and the renormalized dispersion near the Fermi level can allow for the separation of momentum and frequency dependent renormalizations to the Fermi velocity. This analysis should allow for the isolation of the renormalization due to the electron-phonon interaction from that of the electron-electron interaction. [4pt] [1] Brar et al. Phys. Rev. Lett. 104, 036805 (2010) [2] Bostwick et al. Science 328, p.999 (2010)

Time-dependent simulation of oblique MHD cosmic-ray shocks using the two-fluid model

NASA Technical Reports Server (NTRS)

Frank, Adam; Jones, T. W.; Ryu, Dongsu

1995-01-01

Using a new, second-order accurate numerical method we present dynamical simulations of oblique MHD cosmic-ray (CR)-modified plane shock evolution. Most of the calculations are done with a two-fluid model for diffusive shock acceleration, but we provide also comparisons between a typical shock computed that way against calculations carried out using the more complete, momentum-dependent, diffusion-advection equation. We also illustrate a test showing that these simulations evolve to dynamical equilibria consistent with previously published steady state analytic calculations for such shocks. In order to improve understanding of the dynamical role of magnetic fields in shocks modified by CR pressure we have explored for time asymptotic states the parameter space of upstream fast mode Mach number, M(sub f), and plasma beta. We compile the results into maps of dynamical steady state CR acceleration efficiency, epsilon(sub c). We have run simulations using constant, and nonisotropic, obliquity (and hence spatially) dependent forms of the diffusion coefficient kappa. Comparison of the results shows that while the final steady states achieved are the same in each case, the history of CR-MHD shocks can be strongly modified by variations in kappa and, therefore, in the acceleration timescale. Also, the coupling of CR and MHD in low beta, oblique shocks substantially influences the transient density spike that forms in strongly CR-modified shocks. We find that inside the density spike a MHD slow mode wave can be generated that eventually steepens into a shock. A strong layer develops within the density spike, driven by MHD stresses. We conjecture that currents in the shear layer could, in nonplanar flows, results in enhanced particle accretion through drift acceleration.

Evolution of the radial electric field in high-Te ECH heated plasmas on LHD

NASA Astrophysics Data System (ADS)

Pablant, Novimir; Bitter, Manfred; Delgado Aparicio, Luis F.; Dinklage, Andreas; Gates, David; Goto, Motoshi; Ido, Takeshi; Hill, Kenneth H.; Kubo, Shin; Morita, Shigeru; Nagaoka, Kenichi; Oishi, Tetsutarou; Satake, Shinsuke; Takahashi, Hiromi; Yokoyama, Masayuki; LHD Experiment Group Team

2014-10-01

A detailed study is presented on the evolution of the radial electric field (Er) under a range of densities and injected ECH powers on the Large Helical Device (LHD). These plasmas focused on high-electron temperature ECH heated plasmas which exhibit a transition of Er from the ion-root to the electron-root when either the density is reduced or the ECH power is increased. Measurements of poloidal rotation were achieved using the X-Ray Imaging Crystal Spectrometer (XICS) and are compared with neo-classical predictions of the radial electric field using the GSRAKE and FORTEC-3D codes. This study is based on a series of experiments on LHD which used fast modulation of the gyrotrons on LHD to produce a detailed power scan with a constant power deposition profile. This is a novel application of this technique to LHD, and has provided the most detailed study to date on dependence of the radial electric field on the injected power. Detailed scans of the density at constant injected power were also made, allowing a separation of the power and density dependence.

Theoretical rate constants of super-exchange hole transfer and thermally induced hopping in DNA.

PubMed

Shimazaki, Tomomi; Asai, Yoshihiro; Yamashita, Koichi

2005-01-27

Recently, the electronic properties of DNA have been extensively studied, because its conductivity is important not only to the study of fundamental biological problems, but also in the development of molecular-sized electronics and biosensors. We have studied theoretically the reorganization energies, the activation energies, the electronic coupling matrix elements, and the rate constants of hole transfer in B-form double-helix DNA in water. To accommodate the effects of DNA nuclear motions, a subset of reaction coordinates for hole transfer was extracted from classical molecular dynamics (MD) trajectories of DNA in water and then used for ab initio quantum chemical calculations of electron coupling constants based on the generalized Mulliken-Hush model. A molecular mechanics (MM) method was used to determine the nuclear Franck-Condon factor. The rate constants for two types of mechanisms of hole transfer-the thermally induced hopping (TIH) and the super-exchange mechanisms-were determined based on Marcus theory. We found that the calculated matrix elements are strongly dependent on the conformations of the nucleobase pairs of hole-transferable DNA and extend over a wide range of values for the "rise" base-step parameter but cluster around a particular value for the "twist" parameter. The calculated activation energies are in good agreement with experimental results. Whereas the rate constant for the TIH mechanism is not dependent on the number of A-T nucleobase pairs that act as a bridge, the rate constant for the super-exchange process rapidly decreases when the length of the bridge increases. These characteristic trends in the calculated rate constants effectively reproduce those in the experimental data of Giese et al. [Nature 2001, 412, 318]. The calculated rate constants were also compared with the experimental results of Lewis et al. [Nature 2000, 406, 51].

Influence of ligand-bridged substitution on the exchange coupling constant of chromium-wheels host complexes: a density functional theory study

NASA Astrophysics Data System (ADS)

Sadeghi Googheri, Motahare; Abolhassani, Mohammad Reza; Mirzaei, Mahmoud

2018-05-01

Designing and introducing novel wheel-shaped supramolecular as host complexes with new magnetic properties is the theme of the day. So in this study, new eight binuclear chromium (III) complexes, as models of real chromium-wheel host complexes, were designed based on changing of bridged-ligands and exchange coupling constants (J) of them were calculated using the broken symmetry density functional theory approach. Substitution of fluorine ligand in fluoro-bridged model [Cr2F(tBuCO2)2(H2O)2(OH)4]-1 by halogen anions (Cl-, Br- and I- ) decreased the antiferromagnetic exchange coupling between Cr(III) centres such that by going from F- to I- the J values became more positive. In the case of hydroxo-bridged model [Cr2OH(tBuCO2)2(H2O)2(OH)4]-1, replacement of hydroxyl by methoxy anion (OMe-) strengthened the antiferromagnetic property of the complex but substitution by sulfanide (SH-) and amide (NH2-) anions weakened it and changed the nature of complexes to ferromagnetic. Because of their different magnetic properties, these new investigated complexes can be suggested as interesting synthetic targets. Also, the J value changes due to ligand substitution were evaluated and it was found that the Cr-X bond strength and partial charges of involved atoms were the most effective factors on it.

Relationship between negative differential thermal resistance and asymmetry segment size

NASA Astrophysics Data System (ADS)

Kong, Peng; Hu, Tao; Hu, Ke; Jiang, Zhenhua; Tang, Yi

2018-03-01

Negative differential thermal resistance (NDTR) was investigated in a system consisting of two dissimilar anharmonic lattices exemplified by Frenkel-Kontorova (FK) lattices and Fremi-Pasta-Ulam (FPU) lattices (FK-FPU). The previous theoretical and numerical simulations show the dependence of NDTR are the coupling constant, interface and system size, but we find the segment size also to be an important element. It’s interesting that NDTR region depends on FK segment size rather than FPU segment size in this coupling FK-FPU model. Remarkably, we could observe that NDTR appears in the strong interface coupling strength case which is not NDTR in previous studies. The results are conducive to further developments in designing and fabricating thermal devices.

How does pressure gravitate? Cosmological constant problem confronts observational cosmology

NASA Astrophysics Data System (ADS)

Narimani, Ali; Afshordi, Niayesh; Scott, Douglas

2014-08-01

An important and long-standing puzzle in the history of modern physics is the gross inconsistency between theoretical expectations and cosmological observations of the vacuum energy density, by at least 60 orders of magnitude, otherwise known as the cosmological constant problem. A characteristic feature of vacuum energy is that it has a pressure with the same amplitude, but opposite sign to its energy density, while all the precision tests of General Relativity are either in vacuum, or for media with negligible pressure. Therefore, one may wonder whether an anomalous coupling to pressure might be responsible for decoupling vacuum from gravity. We test this possibility in the context of the Gravitational Aether proposal, using current cosmological observations, which probe the gravity of relativistic pressure in the radiation era. Interestingly, we find that the best fit for anomalous pressure coupling is about half-way between General Relativity (GR), and Gravitational Aether (GA), if we include Planck together with WMAP and BICEP2 polarization cosmic microwave background (CMB) observations. Taken at face value, this data combination excludes both GR and GA at around the 3 σ level. However, including higher resolution CMB observations (``highL'') or baryonic acoustic oscillations (BAO) pushes the best fit closer to GR, excluding the Gravitational Aether solution to the cosmological constant problem at the 4- 5 σ level. This constraint effectively places a limit on the anomalous coupling to pressure in the parametrized post-Newtonian (PPN) expansion, ζ4 = 0.105 ± 0.049 (+highL CMB), or ζ4 = 0.066 ± 0.039 (+BAO). These represent the most precise measurement of this parameter to date, indicating a mild tension with GR (for ΛCDM including tensors, with 0ζ4=), and also among different data sets.

Ground State of the Universe and the Cosmological Constant. A Nonperturbative Analysis.

PubMed

Husain, Viqar; Qureshi, Babar

2016-02-12

The physical Hamiltonian of a gravity-matter system depends on the choice of time, with the vacuum naturally identified as its ground state. We study the expanding Universe with scalar field in the volume time gauge. We show that the vacuum energy density computed from the resulting Hamiltonian is a nonlinear function of the cosmological constant and time. This result provides a new perspective on the relation between time, the cosmological constant, and vacuum energy.

Equilibrium finite-frequency noise of an interacting mesoscopic capacitor studied in time-dependent density functional theory

NASA Astrophysics Data System (ADS)

Dittmann, Niklas; Splettstoesser, Janine; Helbig, Nicole

2018-03-01

We calculate the frequency-dependent equilibrium noise of a mesoscopic capacitor in time-dependent density functional theory (TDDFT). The capacitor is modeled as a single-level quantum dot with on-site Coulomb interaction and tunnel coupling to a nearby reservoir. The noise spectra are derived from linear-response conductances via the fluctuation-dissipation theorem. Thereby, we analyze the performance of a recently derived exchange-correlation potential with time-nonlocal density dependence in the finite-frequency linear-response regime. We compare our TDDFT noise spectra with real-time perturbation theory and find excellent agreement for noise frequencies below the reservoir temperature.

Density and mechanical properties of calcium aluminate cement

NASA Astrophysics Data System (ADS)

Ahmed, Syed Taqi Uddin; Ahmmad, Shaik Kareem

2018-04-01

Calcium aluminate cements are a special type of cements which have their composition mainly dominated by the presence of Monocalcium Aluminates. In the present paper for the first time we have shown theoretical density and elastic constants for various calcium aluminate cements. The density of the present CAS decrease with aluminates presents in the cement. Using the density data, the elastic moduli namely Young's modulus, bulk and shear modulus show strong linear dependence as a function of compositional parameter.

Many-body instabilities and mass generation in slow Dirac materials

NASA Astrophysics Data System (ADS)

Triola, Christopher; Zhu, Jian-Xin; Migliori, Albert; Balatsky, Alexander V.

2015-07-01

Some Kondo insulators are expected to possess topologically protected surface states with linear Dirac spectrum: the topological Kondo insulators. Because the bulk states of these systems typically have heavy effective electron masses, the surface states may exhibit extraordinarily small Fermi velocities that could force the effective fine structure constant of the surface states into the strong coupling regime. Using a tight-binding model, we study the many-body instabilities of these systems and identify regions of parameter space in which the system exhibits spin density wave and charge density wave order.

Determination of the strong coupling constant \\varvec{α _s (m_Z)} in next-to-next-to-leading order QCD using H1 jet cross section measurements

NASA Astrophysics Data System (ADS)

Andreev, V.; Baghdasaryan, A.; Begzsuren, K.; Belousov, A.; Bertone, V.; Bolz, A.; Boudry, V.; Brandt, G.; Brisson, V.; Britzger, D.; Buniatyan, A.; Bylinkin, A.; Bystritskaya, L.; Campbell, A. J.; Cantun Avila, K. B.; Cerny, K.; Chekelian, V.; Contreras, J. G.; Cvach, J.; Currie, J.; Dainton, J. B.; Daum, K.; Diaconu, C.; Dobre, M.; Dodonov, V.; Eckerlin, G.; Egli, S.; Elsen, E.; Favart, L.; Fedotov, A.; Feltesse, J.; Fleischer, M.; Fomenko, A.; Gabathuler, E.; Gayler, J.; Gehrmann, T.; Ghazaryan, S.; Goerlich, L.; Gogitidze, N.; Gouzevitch, M.; Grab, C.; Grebenyuk, A.; Greenshaw, T.; Grindhammer, G.; Gwenlan, C.; Haidt, D.; Henderson, R. C. W.; Hladkỳ, J.; Hoffmann, D.; Horisberger, R.; Hreus, T.; Huber, F.; Huss, A.; Jacquet, M.; Janssen, X.; Jung, A. W.; Jung, H.; Kapichine, M.; Katzy, J.; Kiesling, C.; Klein, M.; Kleinwort, C.; Kogler, R.; Kostka, P.; Kretzschmar, J.; Krücker, D.; Krüger, K.; Landon, M. P. J.; Lange, W.; Laycock, P.; Lebedev, A.; Levonian, S.; Lipka, K.; List, B.; List, J.; Lobodzinski, B.; Malinovski, E.; Martyn, H.-U.; Maxfield, S. J.; Mehta, A.; Meyer, A. B.; Meyer, H.; Meyer, J.; Mikocki, S.; Morozov, A.; Müller, K.; Naumann, Th.; Newman, P. R.; Niebuhr, C.; Niehues, J.; Nowak, G.; Olsson, J. E.; Ozerov, D.; Pascaud, C.; Patel, G. D.; Perez, E.; Petrukhin, A.; Picuric, I.; Pirumov, H.; Pitzl, D.; Plačakytė, R.; Polifka, R.; Rabbertz, K.; Radescu, V.; Raicevic, N.; Ravdandorj, T.; Reimer, P.; Rizvi, E.; Robmann, P.; Roosen, R.; Rostovtsev, A.; Rotaru, M.; Šálek, D.; Sankey, D. P. C.; Sauter, M.; Sauvan, E.; Schmitt, S.; Schoeffel, L.; Schöning, A.; Sefkow, F.; Shushkevich, S.; Soloviev, Y.; Sopicki, P.; South, D.; Spaskov, V.; Specka, A.; Steder, M.; Stella, B.; Straumann, U.; Sutton, M. R.; Sykora, T.; Thompson, P. D.; Traynor, D.; Truöl, P.; Tsakov, I.; Tseepeldorj, B.; Valkárová, A.; Vallée, C.; Van Mechelen, P.; Vazdik, Y.; Wegener, D.; Wünsch, E.; Žáček, J.; Zhang, Z.; Žlebčík, R.; Zohrabyan, H.; Zomer, F.

2017-11-01

The strong coupling constant α _s is determined from inclusive jet and dijet cross sections in neutral-current deep-inelastic ep scattering (DIS) measured at HERA by the H1 collaboration using next-to-next-to-leading order (NNLO) QCD predictions. The dependence of the NNLO predictions and of the resulting value of α _s (m_Z) at the Z-boson mass m_Z are studied as a function of the choice of the renormalisation and factorisation scales. Using inclusive jet and dijet data together, the strong coupling constant is determined to be α _s (m_Z) =0.1157 (20)_exp (29)_th. Complementary, α _s (m_Z) is determined together with parton distribution functions of the proton (PDFs) from jet and inclusive DIS data measured by the H1 experiment. The value α _s (m_Z) =0.1142 (28)_tot obtained is consistent with the determination from jet data alone. The impact of the jet data on the PDFs is studied. The running of the strong coupling is tested at different values of the renormalisation scale and the results are found to be in agreement with expectations.

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

Shi, Z.P.; Fishman, R.S.

Many experiments have verified the presence of a spin-density wave (SDW) within the Cr spacer of Fe/Cr multilayers and wedges. The authors review the recently-proposed interlayer magnetic coupling mediated by a SDW. Unlike previously proposed mechanisms, this magnetic coupling is strongly temperature-dependent. Depending on the temperature and the number N of Cr monolayers (ML), the SDW may be either commensurate (C) or incommensurate (I) with the bcc Cr lattice.

Controllable Interfacial Coupling Effects on the Magnetic Dynamic Properties of Perpendicular [Co/Ni]5/Cu/TbCo Composite Thin Films.

PubMed

Tang, Minghong; Zhao, Bingcheng; Zhu, Weihua; Zhu, Zhendong; Jin, Q Y; Zhang, Zongzhi

2018-02-07

Dynamic magnetic properties in perpendicularly exchange-coupled [Co/Ni] 5 /Cu (t Cu = 0-2 nm)/TbCo structures show strong dependences on the interfacial antiferromagnetic strength J ex , which is controlled by the Cu interlayer thickness. The precession frequency f and effective damping constant α eff of a [Co/Ni] 5 multilayer differ distinctly for parallel (P) and antiparallel (AP) magnetization orientation states. For samples with a thin t Cu , f of the AP state is apparently higher, whereas α eff is lower than that in the P state, owing to the unidirectional exchange bias effect (H EB ) from the TbCo layer. The differences in f and α eff between the two states gradually decrease with increasing t Cu . By using a uniform precession model including an additional H EB term, the field-dependent frequency curves can be well-fitted, and the fitted H EB value is in good agreement with the experimental data. Moreover, the saturation damping constant α 0 displays a nearly linear correlation with J ex . It decreases significantly with J ex and eventually approaches a constant value of 0.027 at t Cu = 2 nm where J ex vanishes. These results provide a better understanding and effective control of magnetization dynamics in exchange-coupled composite structures for spintronic applications.

One-dimensional time-dependent fluid model of a very high density low-pressure inductively coupled plasma

NASA Astrophysics Data System (ADS)

Chaplin, Vernon H.; Bellan, Paul M.

2015-12-01

A time-dependent two-fluid model has been developed to understand axial variations in the plasma parameters in a very high density (peak ne≳ 5 ×1019 m-3 ) argon inductively coupled discharge in a long 1.1 cm radius tube. The model equations are written in 1D with radial losses to the tube walls accounted for by the inclusion of effective particle and energy sink terms. The ambipolar diffusion equation and electron energy equation are solved to find the electron density ne(z ,t ) and temperature Te(z ,t ) , and the populations of the neutral argon 4s metastable, 4s resonant, and 4p excited state manifolds are calculated to determine the stepwise ionization rate and calculate radiative energy losses. The model has been validated through comparisons with Langmuir probe ion saturation current measurements; close agreement between the simulated and measured axial plasma density profiles and the initial density rise rate at each location was obtained at pA r=30 -60 mTorr . We present detailed results from calculations at 60 mTorr, including the time-dependent electron temperature, excited state populations, and energy budget within and downstream of the radiofrequency antenna.

The dynamics of oceanic fronts. I - The Gulf Stream

NASA Technical Reports Server (NTRS)

Kao, T. W.

1980-01-01

The establishment and maintenance of the mean hydrographic properties of large-scale density fronts in the upper ocean is considered. The dynamics is studied by posing an initial value problem starting with a near-surface discharge of buoyant water with a prescribed density deficit into an ambient stationary fluid of uniform density; full time dependent diffusion and Navier-Stokes equations are then used with constant eddy diffusion and viscosity coefficients, together with a constant Coriolis parameter. Scaling analysis reveals three independent scales of the problem including the radius of deformation of the inertial length, buoyancy length, and diffusive length scales. The governing equations are then suitably scaled and the resulting normalized equations are shown to depend on the Ekman number alone for problems of oceanic interest. It is concluded that the mean Gulf Stream dynamics can be interpreted in terms of a solution of the Navier-Stokes and diffusion equations, with the cross-stream circulation responsible for the maintenance of the front; this mechanism is suggested for the maintenance of the Gulf Stream dynamics.

The temperature dependence of vibronic lineshapes: Linear electron-phonon coupling

NASA Astrophysics Data System (ADS)

Roos, Claudia; Köhn, Andreas; Gauss, Jürgen; Diezemann, Gregor

2014-10-01

We calculate the effect of a linear electron-phonon coupling on vibronic transitions of dye molecules of arbitrary complexity. With the assumption of known vibronic frequencies (for instance from quantum-chemical calculations), we give expressions for the absorption or emission lineshapes in a second-order cumulant expansion. We show that the results coincide with those obtained from generalized Redfield theory if one uses the time-local version of the theory and applies the secular approximation. Furthermore, the theory allows to go beyond the Huang-Rhys approximation and can be used to incorporate Dushinsky effects in the treatment of the temperature dependence of optical spectra. We consider both, a pure electron-phonon coupling independent of the molecular vibrations and a coupling bilinear in the molecular vibrational modes and the phonon coordinates. We discuss the behavior of the vibronic density of states for various models for the spectral density representing the coupling of the vibronic system to the harmonic bath. We recover some of the results that have been derived earlier for the spin-boson model and we show that the behavior of the spectral density at low frequencies determines the dominant features of the spectra. In case of the bilinear coupling between the molecular vibrations and the phonons we give analytical expressions for different spectral densities. The spectra are reminiscent of those obtained from the well known Brownian oscillator model and one finds a zero-phonon line and phonon-side bands located at vibrational frequencies of the dye. The intensity of the phonon-side bands diminishes with increasing vibrational frequencies and with decreasing coupling strength (Huang-Rhys factor). It vanishes completely in the Markovian limit where only a Lorentzian zero-phonon line is observed.

Heat capacity and monogamy relations in the mixed-three-spin XXX Heisenberg model at low temperatures

NASA Astrophysics Data System (ADS)

Zad, Hamid Arian; Movahhedian, Hossein

2016-08-01

Heat capacity of a mixed-three-spin (1/2,1,1/2) antiferromagnetic XXX Heisenberg chain is precisely investigated by use of the partition function of the system for which, spins (1,1/2) have coupling constant J1 and spins (1/2,1/2) have coupling constant J2. We verify tripartite entanglement for the model by means of the convex roof extended negativity (CREN) and concurrence as functions of temperature T, homogeneous magnetic field B and the coupling constants J1 and J2. As shown in our previous work, [H. A. Zad, Chin. Phys. B 25 (2016) 030303.] the temperature, the magnetic field and the coupling constants dependences of the heat capacity for such spin system have different behaviors for the entangled and separable states, hence, we did some useful comparisons between this quantity and negativities of its organized bipartite (sub)systems at entangled and separable states. Here, we compare the heat capacity of the mixed-three-spin (1/2,1,1/2) system with the CREN and the tripartite concurrence (as measures of the tripartite entanglement) at low temperature. Ground state phase transitions, and also, transition from ground state to some excited states are explained in detail for this system at zero temperature. Finally, we investigate the heat capacity behavior around those critical points in which these quantum phase transitions occur.

A new phase of disordered phonons modelled by random matrices

NASA Astrophysics Data System (ADS)

Schmittner, Sebastian; Zirnbauer, Martin

2015-03-01

Starting from the clean harmonic crystal and not invoking two-level systems, we propose a model for phonons in a disordered solid. In this model the strength of mass and spring constant disorder can be increased separately. Both types of disorder are modelled by random matrices that couple the degrees of freedom locally. Treated in coherent potential approximation (CPA), the speed of sound decreases with increasing disorder until it reaches zero at finite disorder strength. There, a critical transition to a strong disorder phase occurs. In this novel phase, we find the density of states at zero energy in three dimensions to be finite, leading to a linear temperature dependence of the heat capacity, as observed experimentally for vitreous systems. For any disorder strength, our model is stable, i.e. masses and spring constants are positive, and there are no runaway dynamics. This is ensured by using appropriate probability distributions, inspired by Wishart ensembles, for the random matrices. The CPA self-consistency equations are derived in a very accessible way using planar diagrams. The talk focuses on the model and the results. The first author acknowledges financial support by the Deutsche Telekom Stiftung.

Describing Temperature-Dependent Self-Diffusion Coefficients and Fluidity of 1- and 3-Alcohols with the Compensated Arrhenius Formalism.

PubMed

Fleshman, Allison M; Forsythe, Grant E; Petrowsky, Matt; Frech, Roger

2016-09-22

The location of the hydroxyl group in monohydroxy alcohols greatly affects the temperature dependence of the liquid structure due to hydrogen bonding. Temperature-dependent self-diffusion coefficients, fluidity (the inverse of viscosity), dielectric constant, and density have been measured for several 1-alcohols and 3-alcohols with varying alkyl chain lengths. The data are modeled using the compensated Arrhenius formalism (CAF). The CAF follows a modified transition state theory using an Arrhenius-like expression to describe the transport property, which consists of a Boltzmann factor containing an energy of activation, Ea, and an exponential prefactor containing the temperature-dependent solution dielectric constant, εs(T). Both 1- and 3-alcohols show the Ea of diffusion coefficients (approximately 43 kJ mol(-1)) is higher than the Ea of fluidity (approximately 35 kJ mol(-1)). The temperature dependence of the exponential prefactor in these associated liquids is explained using the dielectric constant and the Kirkwood-Frölich correlation factor, gk. It is argued that the dielectric constant must be used to account for the additional temperature dependence due to variations in the liquid structure (e.g., hydrogen bonding) for the CAF to accurately model the transport property.

Surface impedance and optimum surface resistance of a superconductor with an imperfect surface

NASA Astrophysics Data System (ADS)

Gurevich, Alex; Kubo, Takayuki

2017-11-01

We calculate a low-frequency surface impedance of a dirty, s -wave superconductor with an imperfect surface incorporating either a thin layer with a reduced pairing constant or a thin, proximity-coupled normal layer. Such structures model realistic surfaces of superconducting materials which can contain oxide layers, absorbed impurities, or nonstoichiometric composition. We solved the Usadel equations self-consistently and obtained spatial distributions of the order parameter and the quasiparticle density of states which then were used to calculate a low-frequency surface resistance Rs(T ) and the magnetic penetration depth λ (T ) as functions of temperature in the limit of local London electrodynamics. It is shown that the imperfect surface in a single-band s -wave superconductor results in a nonexponential temperature dependence of Z (T ) at T ≪Tc which can mimic the behavior of multiband or d -wave superconductors. The imperfect surface and the broadening of the gap peaks in the quasiparticle density of states N (ɛ ) in the bulk give rise to a weakly temperature-dependent residual surface resistance. We show that the surface resistance can be optimized and even reduced below its value for an ideal surface by engineering N (ɛ ) at the surface using pair-breaking mechanisms, particularly by incorporating a small density of magnetic impurities or by tuning the thickness and conductivity of the normal layer and its contact resistance. The results of this work address the limit of Rs in superconductors at T ≪Tc , and the ways of engineering the optimal density of states by surface nanostructuring and impurities to reduce losses in superconducting microresonators, thin-film strip lines, and radio-frequency cavities for particle accelerators.

Classification of light sources and their interaction with active and passive environments

NASA Astrophysics Data System (ADS)

El-Dardiry, Ramy G. S.; Faez, Sanli; Lagendijk, Ad

2011-03-01

Emission from a molecular light source depends on its optical and chemical environment. This dependence is different for various sources. We present a general classification in terms of constant-amplitude and constant-power sources. Using this classification, we have described the response to both changes in the local density of states and stimulated emission. The unforeseen consequences of this classification are illustrated for photonic studies by random laser experiments and are in good agreement with our correspondingly developed theory. Our results require a revision of studies on sources in complex media.

Cryogenic Etching of Silicon: An Alternative Method For Fabrication of Vertical Microcantilever Master Molds

PubMed Central

Addae-Mensah, Kweku A.; Retterer, Scott; Opalenik, Susan R.; Thomas, Darrell; Lavrik, Nickolay V.; Wikswo, John P.

2013-01-01

This paper examines the use of deep reactive ion etching (DRIE) of silicon with fluorine high-density plasmas at cryogenic temperatures to produce silicon master molds for vertical microcantilever arrays used for controlling substrate stiffness for culturing living cells. The resultant profiles achieved depend on the rate of deposition and etching of a SiOxFy polymer, which serves as a passivation layer on the sidewalls of the etched structures in relation to areas that have not been passivated with the polymer. We look at how optimal tuning of two parameters, the O2 flow rate and the capacitively coupled plasma (CCP) power, determine the etch profile. All other pertinent parameters are kept constant. We examine the etch profiles produced using e-beam resist as the main etch mask, with holes having diameters of 750 nm, 1 µm, and 2 µm. PMID:24223478

Phonon-driven electron scattering and magnetothermoelectric effect in two-dimensional tin selenide

NASA Astrophysics Data System (ADS)

Yang, Kaike; Ren, Ji-Chang; Qiu, Hongfei; Wang, Jian-Sheng

2018-02-01

The bulk tin selenide (SnSe) is the best thermoelectric material currently with the highest figure-of-merit due to strong phonon-phonon interactions. We investigate the effect of electron-phonon coupling (EPC) on the transport properties of a two-dimensional (2D) SnSe sheet. We demonstrate that EPC plays a key role in the scattering rate when the constant relaxation time approximation is deficient. The EPC strength is especially large in contrast to that of pristine graphene. The scattering rate depends sensitively on the system temperatures and the carrier densities when the Fermi energy approaches the band edge. We also investigate the magnetothermoelectric effect of the 2D SnSe. It is found that at low temperatures there is enormous magnetoelectrical resistivity and magnetothermal resistivity above 200%, suggesting possible potential applications in device design. Our results agree qualitatively well with the experimental data.

Coupled double-distribution-function lattice Boltzmann method for the compressible Navier-Stokes equations.

PubMed

Li, Q; He, Y L; Wang, Y; Tao, W Q

2007-11-01

A coupled double-distribution-function lattice Boltzmann method is developed for the compressible Navier-Stokes equations. Different from existing thermal lattice Boltzmann methods, this method can recover the compressible Navier-Stokes equations with a flexible specific-heat ratio and Prandtl number. In the method, a density distribution function based on a multispeed lattice is used to recover the compressible continuity and momentum equations, while the compressible energy equation is recovered by an energy distribution function. The energy distribution function is then coupled to the density distribution function via the thermal equation of state. In order to obtain an adjustable specific-heat ratio, a constant related to the specific-heat ratio is introduced into the equilibrium energy distribution function. Two different coupled double-distribution-function lattice Boltzmann models are also proposed in the paper. Numerical simulations are performed for the Riemann problem, the double-Mach-reflection problem, and the Couette flow with a range of specific-heat ratios and Prandtl numbers. The numerical results are found to be in excellent agreement with analytical and/or other solutions.

Exchange coupling and magnetic anisotropy of exchanged-biased quantum tunnelling single-molecule magnet Ni3Mn2 complexes using theoretical methods based on Density Functional Theory.

PubMed

Gómez-Coca, Silvia; Ruiz, Eliseo

2012-03-07

The magnetic properties of a new family of single-molecule magnet Ni(3)Mn(2) complexes were studied using theoretical methods based on Density Functional Theory (DFT). The first part of this study is devoted to analysing the exchange coupling constants, focusing on the intramolecular as well as the intermolecular interactions. The calculated intramolecular J values were in excellent agreement with the experimental data, which show that all the couplings are ferromagnetic, leading to an S = 7 ground state. The intermolecular interactions were investigated because the two complexes studied do not show tunnelling at zero magnetic field. Usually, this exchange-biased quantum tunnelling is attributed to the presence of intermolecular interactions calculated with the help of theoretical methods. The results indicate the presence of weak intermolecular antiferromagnetic couplings that cannot explain the ferromagnetic value found experimentally for one of the systems. In the second part, the goal is to analyse magnetic anisotropy through the calculation of the zero-field splitting parameters (D and E), using DFT methods including the spin-orbit effect.

Coupled granular/continuous medium for thermally stable perpendicular magnetic recording

NASA Astrophysics Data System (ADS)

Sonobe, Y.; Weller, D.; Ikeda, Y.; Takano, K.; Schabes, M. E.; Zeltzer, G.; Do, H.; Yen, B. K.; Best, M. E.

2001-10-01

We studied coupled granular/continuous (CGC) perpendicular media consisting of a continuous multilayer structure and a granular layer. The addition of Co/Pt multilayers decreased the nucleation field from 200 to -1800 Oe and increased the squareness from 0.9 to 1.0. The moment decay at room temperature was significantly reduced from -4.8% to -0.05% per decade. At elevated temperatures, strong exchange coupling between a granular layer and a continuous layer is needed for thermal stability. The exchange-coupled continuous layer reduces thermal demagnetization as it effectively increases the grain size, tightens the grain distribution, and prevents the reversal of individual grains. Magnetic Force Microscope image showed a larger magnetic cluster size for the CGC structure. Compared to the CoCr 18Pt 12 medium, the CGC medium had 2.3 dB higher output. However, the noise for the CGC medium increased with the recording density, while the noise for the CoCr 18Pt 12 medium remained constant from 4 to 15 kfc/mm. Further optimization and noise reduction are still required for future high density recording.

Magnetization switching behavior with competing anisotropies in epitaxial Co3FeN /MnN exchange-coupled bilayers

NASA Astrophysics Data System (ADS)

Hajiri, T.; Yoshida, T.; Jaiswal, S.; Filianina, M.; Borie, B.; Ando, H.; Asano, H.; Zabel, H.; Kläui, M.

2016-11-01

We report unusual magnetization switching processes and angular-dependent exchange bias effects in fully epitaxial Co3FeN /MnN bilayers, where magnetocrystalline anisotropy and exchange coupling compete, probed by longitudinal and transverse magneto-optic Kerr effect (MOKE) magnetometry. The MOKE loops show multistep jumps corresponding to the nucleation and propagation of 90∘ domain walls in as-grown bilayers. By inducing exchange coupling, we confirm changes of the magnetization switching process due to the unidirectional anisotropy field of the exchange coupling. Taking into account the experimentally obtained values of the fourfold magnetocrystalline anisotropy, the unidirectional anisotropy field, the exchange-coupling constant, and the uniaxial anisotropy including its direction, the calculated angular-dependent exchange bias reproduces the experimental results. These results demonstrate the essential role of the competition between magnetocrystalline anisotropy and exchange coupling for understanding and tailoring exchange-coupling phenomena usable for engineering switching in fully epitaxial bilayers made of tailored materials.

Computation of Nonretarded London Dispersion Coefficients and Hamaker Constants of Copper Phthalocyanine.

PubMed

Zhao, Yan; Ng, Hou T; Hanson, Eric; Dong, Jiannan; Corti, David S; Franses, Elias I

2010-02-09

A time-dependent density functional theory (TDDFT) scheme has been validated for predictions of the dispersion coefficients of five molecules (H2O, NH3, CO2, C6H6, and pentane) and for predictions of the static dipole polarizabilities of three organometallic compounds (TiCl4, OsO4, and Ge(CH3)4). The convergence of grid spacing has been examined, and two types of pseudopotentials and 13 density functionals have been tested. The nonretarded Hamaker constants A11 are calculated by employing a semiempirical parameter a along with the standard Hamaker constant equation. The parameter a is optimized against six accurate Hamaker constants obtained from the full Lifshitz theory. The dispersion coefficients of copper phthalocyanine CuPc and CuPc-SO3H are then computed. Using the theoretical densities of ρ1 = 1.63 and 1.62 g/cm(3), the Hamaker constants A11 of crystalline α-CuPc and β-CuPc are found to be 14.73 × 10(-20) and 14.66 × 10(-20) J, respectively. Using the experimentally derived density of ρ1 = 1.56 g/cm(3) for a commercially available β-CuPc (nanoparticles of ∼90 nm hydrodynamic diameter), A11 = 13.52 × 10(-20) J is found. Its corresponding effective Hamaker constant in water (A121) is calculated to be 3.07 × 10(-20) J. All computed A11 values for CuPc are noted to be higher than those reported previously.

Optical control of spin-dependent thermal transport in a quantum ring

NASA Astrophysics Data System (ADS)

Abdullah, Nzar Rauf

2018-05-01

We report on calculation of spin-dependent thermal transport through a quantum ring with the Rashba spin-orbit interaction. The quantum ring is connected to two electron reservoirs with different temperatures. Tuning the Rashba coupling constant, degenerate energy states are formed leading to a suppression of the heat and thermoelectric currents. In addition, the quantum ring is coupled to a photon cavity with a single photon mode and linearly polarized photon field. In a resonance regime, when the photon energy is approximately equal to the energy spacing between two lowest degenerate states of the ring, the polarized photon field can significantly control the heat and thermoelectric currents in the system. The roles of the number of photon initially in the cavity, and electron-photon coupling strength on spin-dependent heat and thermoelectric currents are presented.

Perpendicular diffusion of a dilute beam of charged dust particles in a strongly coupled dusty plasma

NASA Astrophysics Data System (ADS)

Liu, Bin; Goree, J.

2014-06-01

The diffusion of projectiles drifting through a target of strongly coupled dusty plasma is investigated in a simulation. A projectile's drift is driven by a constant force F. We characterize the random walk of the projectiles in the direction perpendicular to their drift. The perpendicular diffusion coefficient Dp⊥ is obtained from the simulation data. The force dependence of Dp⊥ is found to be a power law in a high force regime, but a constant at low forces. A mean kinetic energy Wp for perpendicular motion is also obtained. The diffusion coefficient is found to increase with Wp with a linear trend at higher energies, but an exponential trend at lower energies.

Fluctuations, ghosts, and the cosmological constant

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

Hirayama, T.; Holdom, B.

2004-12-15

For a large region of parameter space involving the cosmological constant and mass parameters, we discuss fluctuating spacetime solutions that are effectively Minkowskian on large time and distance scales. Rapid, small amplitude oscillations in the scale factor have a frequency determined by the size of a negative cosmological constant. A field with modes of negative energy is required. If it is gravity that induces a coupling between the ghostlike and normal fields, we find that this results in stochastic rather than unstable behavior. The negative energy modes may also permit the existence of Lorentz invariant fluctuating solutions of finite energymore » density. Finally we consider higher derivative gravity theories and find oscillating metric solutions in these theories without the addition of other fields.« less

Lovelock action with nonsmooth boundaries

NASA Astrophysics Data System (ADS)

Cano, Pablo A.

2018-05-01

We examine the variational problem in Lovelock gravity when the boundary contains timelike and spacelike segments nonsmoothly glued. We show that two kinds of contributions have to be added to the action. The first one is associated with the presence of a boundary in every segment and it depends on intrinsic and extrinsic curvatures. We can think of this contribution as adding a total derivative to the usual surface term of Lovelock gravity. The second one appears in every joint between two segments and it involves the integral along the joint of the Jacobson-Myers entropy density weighted by the Lorentz boost parameter, which relates the orthonormal frames in each segment. We argue that this term can be straightforwardly extended to the case of joints involving null boundaries. As an application, we compute the contribution of these terms to the complexity of global anti-de Sitter space in Lovelock gravity by using the "complexity =action " proposal and we identify possible universal terms for arbitrary values of the Lovelock couplings. We find that they depend on the charge a* controlling the holographic entanglement entropy and on a new constant that we characterize.

Causes and consequences of complex population dynamics in an annual plant, Cardamine pensylvanica

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

Crone, E.E.

1995-11-08

The relative importance of density-dependent and density-independent factors in determining the population dynamics of plants has been widely debated with little resolution. In this thesis, the author explores the effects of density-dependent population regulation on population dynamics in Cardamine pensylvanica, an annual plant. In the first chapter, she shows that experimental populations of C. pensylvanica cycled from high to low density in controlled constant-environment conditions. These cycles could not be explained by external environmental changes or simple models of direct density dependence (N{sub t+1} = f[N{sub t}]), but they could be explained by delayed density dependence (N{sub t+1} = f[N{submore » t}, N{sub t+1}]). In the second chapter, she shows that the difference in the stability properties of population growth models with and without delayed density dependence is due to the presence of Hopf as well as slip bifurcations from stable to chaotic population dynamics. She also measures delayed density dependence due to effects of parental density on offspring quality in C. pensylvanica and shows that this is large enough to be the cause of the population dynamics observed in C. pensylvanica. In the third chapter, the author extends her analyses of density-dependent population growth models to include interactions between competing species. In the final chapter, she compares the effects of fixed spatial environmental variation and variation in population size on the evolutionary response of C. pensylvanica populations.« less

Electronic and thermal properties of germanene and stanene by first-principles calculations

NASA Astrophysics Data System (ADS)

Jomehpour Zaveh, S.; Roknabadi, M. R.; Morshedloo, T.; Modarresi, M.

2016-03-01

The electronic, vibrational and thermal properties of germanene and stanene have been investigated based on density functional theory (DFT) and density functional perturbation theory (DFPT). The electronic band structure, total and partial density of states and phonon dispersion spectrum and states are analyzed. The phonon spectrum is positive for all modes in the first Brillouin zone and there is a phonon energy band gap between acoustic and optical modes which is around 50 cm-1 for both structure. The constant-volume specific heats of two structures are calculated by using phonon spectrum and density of states. The spin-orbit coupling (SOC) opens a direct energy band gap at the Dirac point, softens phonon spectrum and decreases phonon group velocity of ZA mode.

Many-Body Spectral Functions from Steady State Density Functional Theory.

PubMed

Jacob, David; Kurth, Stefan

2018-03-14

We propose a scheme to extract the many-body spectral function of an interacting many-electron system from an equilibrium density functional theory (DFT) calculation. To this end we devise an ideal scanning tunneling microscope (STM) setup and employ the recently proposed steady-state DFT formalism (i-DFT) which allows one to calculate the steady current through a nanoscopic region coupled to two biased electrodes. In our setup, one of the electrodes serves as a probe ("STM tip"), which is weakly coupled to the system we want to measure. In the ideal STM limit of vanishing coupling to the tip, the system is restored to quasi-equilibrium and the normalized differential conductance yields the exact equilibrium many-body spectral function. Calculating this quantity from i-DFT, we derive an exact relation expressing the interacting spectral function in terms of the Kohn-Sham one. As illustrative examples, we apply our scheme to calculate the spectral functions of two nontrivial model systems, namely the single Anderson impurity model and the Constant Interaction Model.

Experimental and theoretical investigation of the temperature dependent electronic quenching of O(1D) atoms in collisions with Kr

NASA Astrophysics Data System (ADS)

Nuñez-Reyes, Dianailys; Kłos, Jacek; Alexander, Millard H.; Dagdigian, Paul J.; Hickson, Kevin M.

2018-03-01

The kinetics and dynamics of the collisional electronic quenching of O(1D) atoms by Kr have been investigated in a joint experimental and theoretical study. The kinetics of quenching were measured over the temperature range 50-296 K using the Laval nozzle method. O(1D) atoms were prepared by 266 nm photolysis of ozone, and the decay of the O(1D) concentration was monitored through vacuum ultraviolet fluorescence at 115.215 nm, from which the rate constant was determined. To interpret the experiments, a quantum close-coupling treatment of the quenching transition from the 1D state to the 3Pj fine-structure levels in collisions with Kr, and also Ar and Xe, was carried out. The relevant potential energy curves and spin-orbit coupling matrix elements were obtained in electronic structure calculations. We find reasonable agreement between computed temperature-dependent O(1D)-Rg (Rg = Ar, Kr, Xe) quenching rate constants and the present measurements for Kr and earlier measurements. In particular, the temperature dependence is well described.

New limits on coupled dark energy model after Planck 2015

NASA Astrophysics Data System (ADS)

Li, Hang; Yang, Weiqiang; Wu, Yabo; Jiang, Ying

2018-06-01

We used the Planck 2015 cosmic microwave background anisotropy, baryon acoustic oscillation, type-Ia supernovae, redshift-space distortions, and weak gravitational lensing to test the model parameter space of coupled dark energy. We assumed the constant and time-varying equation of state parameter for dark energy, and treated dark matter and dark energy as the fluids whose energy transfer was proportional to the combined term of the energy densities and equation of state, such as Q = 3 Hξ(1 +wx) ρx and Q = 3 Hξ [ 1 +w0 +w1(1 - a) ] ρx, the full space of equation of state could be measured when we considered the term (1 +wx) in the energy exchange. According to the joint observational constraint, the results showed that wx = - 1.006-0.027+0.047 and ξ = 0.098-0.098>+0.026 for coupled dark energy with a constant equation of state, w0 = -1.076-0.076+0.085, w1 = - 0.069-0.319+0.361, and ξ = 0.210-0.210+0.048 for a variable equation of state. We did not get any clear evidence for the coupling in the dark fluids at 1 σ region.

Coupling of RF antennas to large volume helicon plasma

NASA Astrophysics Data System (ADS)

Chang, Lei; Hu, Xinyue; Gao, Lei; Chen, Wei; Wu, Xianming; Sun, Xinfeng; Hu, Ning; Huang, Chongxiang

2018-04-01

Large volume helicon plasma sources are of particular interest for large scale semiconductor processing, high power plasma propulsion and recently plasma-material interaction under fusion conditions. This work is devoted to studying the coupling of four typical RF antennas to helicon plasma with infinite length and diameter of 0.5 m, and exploring its frequency dependence in the range of 13.56-70 MHz for coupling optimization. It is found that loop antenna is more efficient than half helix, Boswell and Nagoya III antennas for power absorption; radially parabolic density profile overwhelms Gaussian density profile in terms of antenna coupling for low-density plasma, but the superiority reverses for high-density plasma. Increasing the driving frequency results in power absorption more near plasma edge, but the overall power absorption increases with frequency. Perpendicular stream plots of wave magnetic field, wave electric field and perturbed current are also presented. This work can serve as an important reference for the experimental design of large volume helicon plasma source with high RF power.

Tritium release from neutron-irradiated Li 2O sintered pellets: porosity dependence

NASA Astrophysics Data System (ADS)

Tanifuji, Takaaki; Yamaki, Daiju; Takahashi, Tadashi; Iwamoto, Akira

2000-12-01

The tritium release behaviour from sintered Li 2O pellets of various densities (71-98.5% theoretical density, T.D.) has been investigated by heating tests at a constant rate. It is shown that the tritium release rate depends on porosity at densities above 87% T.D., while no dependence was observed at densities below 86% T.D. The tritium release process is thought to consist of three stages described as follows: (1) the liberation of tritium trapped at point defects due to their recovery (peak at around 570 K); (2) the advection through interconnected pores via adsorption and desorption on their inner walls and diffusion in the gas phase of interconnected pores (peak at around 620 K); (3) the dissolution and release of tritium trapped in closed pores (peaks at around 700, 830 and 1000 K).

Equilibration and hydrodynamics at strong and weak coupling

NASA Astrophysics Data System (ADS)

van der Schee, Wilke

2017-11-01

We give an updated overview of both weak and strong coupling methods to describe the approach to a plasma described by viscous hydrodynamics, a process now called hydrodynamisation. At weak coupling the very first moments after a heavy ion collision is described by the colour-glass condensate framework, but quickly thereafter the mean free path is long enough for kinetic theory to become applicable. Recent simulations indicate thermalization in a time t ∼ 40(η / s) 4 / 3 / T [L. Keegan, A. Kurkela, P. Romatschke, W. van der Schee, Y. Zhu, Weak and strong coupling equilibration in nonabelian gauge theories, JHEP 04 (2016) 031. arxiv:arXiv:1512.05347, doi:10.1007/JHEP04(2016)031], with T the temperature at that time and η / s the shear viscosity divided by the entropy density. At (infinitely) strong coupling it is possible to mimic heavy ion collisions by using holography, which leads to a dual description of colliding gravitational shock waves. The plasma formed hydrodynamises within a time of 0.41/T recent extension found corrections to this result for finite values of the coupling, when η / s is bigger than the canonical value of 1/4π, which leads to t ∼ (0.41 + 1.6 (η / s - 1 / 4 π)) / T [S. Grozdanov, W. van der Schee, Coupling constant corrections in holographic heavy ion collisions, arxiv:arXiv:1610.08976]. Future improvements include the inclusion of the effects of the running coupling constant in QCD.

Domain-wall motion at an ultrahigh speed driven by spin-orbit torque in synthetic antiferromagnets.

PubMed

Yu, Ziyang; Zhang, Yue; Zhang, Zhenhua; Cheng, Ming; Lu, Zhihong; Yang, Xiaofei; Shi, Jing; Xiong, Rui

2018-04-27

In this article, we present our numerical investigation about the spin-orbit-torque induced domain-wall (DW) motion in a synthetic antiferromagnetic multilayer nanotrack. This nanotrack was composed by two ferromagnetic (FM) layers with a RKKY inter-layer antiferromagnetic (AFM) exchange coupling. The velocity of DW was well manipulated by varying parameters including inter-layer exchange constant, the Dzyaloshinskii-Moriya interaction (DMI) strength, the current density and the magnetic anisotropy. The DW velocity was found to be strictly related to the orientation of the moments in the two FM layers. When the interlayer exchange constant or the DMI constant were larger than a critical value, there was a large angle between the moments in one FM layer and that in the other one under the current, and the DW was driven to move at an ultrahigh speed (around 10 000 m s -1 ). However, when the DMI or the AFM exchange coupling was weaker than the critical value, the moments in one FM layer were parallel to that in the other one under the current, and the velocity was significantly reduced.

Non-steady state mass action dynamics without rate constants: dynamics of coupled reactions using chemical potentials

NASA Astrophysics Data System (ADS)

Cannon, William R.; Baker, Scott E.

2017-10-01

Comprehensive and predictive simulation of coupled reaction networks has long been a goal of biology and other fields. Currently, metabolic network models that utilize enzyme mass action kinetics have predictive power but are limited in scope and application by the fact that the determination of enzyme rate constants is laborious and low throughput. We present a statistical thermodynamic formulation of the law of mass action for coupled reactions at both steady states and non-stationary states. The formulation uses chemical potentials instead of rate constants. When used to model deterministic systems, the method corresponds to a rescaling of the time dependent reactions in such a way that steady states can be reached on the same time scale but with significantly fewer computational steps. The relationships between reaction affinities, free energy changes and generalized detailed balance are central to the discussion. The significance for applications in systems biology are discussed as is the concept and assumption of maximum entropy production rate as a biological principle that links thermodynamics to natural selection.

Nonempirical Calculation of Superconducting Transition Temperatures in Light-Element Superconductors.

PubMed

Arita, Ryotaro; Koretsune, Takashi; Sakai, Shiro; Akashi, Ryosuke; Nomura, Yusuke; Sano, Wataru

2017-07-01

Recent progress in the fully nonempirical calculation of the superconducting transition temperature (T c ) is reviewed. Especially, this study focuses on three representative light-element high-T c superconductors, i.e., elemental Li, sulfur hydrides, and alkali-doped fullerides. Here, it is discussed how crucial it is to develop the beyond Migdal-Eliashberg (ME) methods. For Li, a scheme of superconducting density functional theory for the plasmon mechanism is formulated and it is found that T c is dramatically enhanced by considering the frequency dependence of the screened Coulomb interaction. For sulfur hydrides, it is essential to go beyond not only the static approximation for the screened Coulomb interaction, but also the constant density-of-states approximation for electrons, the harmonic approximation for phonons, and the Migdal approximation for the electron-phonon vertex, all of which have been employed in the standard ME calculation. It is also shown that the feedback effect in the self-consistent calculation of the self-energy and the zero point motion considerably affect the calculation of T c . For alkali-doped fullerides, the interplay between electron-phonon coupling and electron correlations becomes more nontrivial. It has been demonstrated that the combination of density functional theory and dynamical mean field theory with the ab initio downfolding scheme for electron-phonon coupled systems works successfully. This study not only reproduces the experimental phase diagram but also obtains a unified view of the high-T c superconductivity and the Mott-Hubbard transition in the fullerides. The results for these high-T c superconductors will provide a firm ground for future materials design of new superconductors. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Systematic study on the isotopic behavior of fusion barrier using the density-dependent nucleon-nucleon interactions

NASA Astrophysics Data System (ADS)

Ghodsi, O. N.; Khalaj, M.

By changing the neutron and nuclear matter incompressibility constant K, we investigate the isotopic behavior of the fusion barriers for the collision of large number of different isotopes with condition of 0.7 ≤ N/Z ≤ 1.36. Here, the double folding (DF) model which is accompanied by density-dependent (DD) versions of M3Y interactions is adopted as a basic heavy ion-ion potential. We show that the selected DD potentials predict a linear behavior for the calculated fusion barrier heights as a function of (N/Z - 1) for both proton- and neutron-rich systems. Moreover, the results indicate that the isotopic behavior of these values depend linearly on the change in the K constant. The isotopic studies conducted on the fusion cross-section also shows that the properties of the nuclear matter in the range of energy which is below the fusion barrier will quite affect the fusion process.

Density-dependent home-range size revealed by spatially explicit capture–recapture

USGS Publications Warehouse

Efford, M.G.; Dawson, Deanna K.; Jhala, Y.V.; Qureshi, Q.

2016-01-01

The size of animal home ranges often varies inversely with population density among populations of a species. This fact has implications for population monitoring using spatially explicit capture–recapture (SECR) models, in which both the scale of home-range movements σ and population density D usually appear as parameters, and both may vary among populations. It will often be appropriate to model a structural relationship between population-specific values of these parameters, rather than to assume independence. We suggest re-parameterizing the SECR model using kp = σp √Dp, where kp relates to the degree of overlap between home ranges and the subscript p distinguishes populations. We observe that kp is often nearly constant for populations spanning a range of densities. This justifies fitting a model in which the separate kp are replaced by the single parameter k and σp is a density-dependent derived parameter. Continuous density-dependent spatial variation in σ may also be modelled, using a scaled non-Euclidean distance between detectors and the locations of animals. We illustrate these methods with data from automatic photography of tigers (Panthera tigris) across India, in which the variation is among populations, from mist-netting of ovenbirds (Seiurus aurocapilla) in Maryland, USA, in which the variation is within a single population over time, and from live-trapping of brushtail possums (Trichosurus vulpecula) in New Zealand, modelling spatial variation within one population. Possible applications and limitations of the methods are discussed. A model in which kp is constant, while density varies, provides a parsimonious null model for SECR. The parameter k of the null model is a concise summary of the empirical relationship between home-range size and density that is useful in comparative studies. We expect deviations from this model, particularly the dependence of kp on covariates, to be biologically interesting.

Effects of ICRF power on SOL density profiles and LH coupling during simultaneous LH and ICRF operation on Alcator C-Mod

NASA Astrophysics Data System (ADS)

Lau, C.; Lin, Y.; Wallace, G.; Wukitch, S. J.; Hanson, G. R.; Labombard, B.; Ochoukov, R.; Shiraiwa, S.; Terry, J.

2013-09-01

A dedicated experiment during simultaneous lower hybrid (LH) and ion cyclotron range-of-frequencies (ICRF) operations is carried out to evaluate and understand the effects of ICRF power on the scrape-off-layer (SOL) density profiles and on the resultant LH coupling for a wide range of plasma parameters on Alcator C-Mod. Operation of the LH launcher with the adjacent ICRF antenna significantly degrades LH coupling while operation with the ICRF antenna that is not magnetically connected to the LH launcher minimally affects LH coupling. An X-mode reflectometer system at three poloidal locations adjacent to the LH launcher and a visible video camera imaging the LH launcher are used to measure local SOL density profile and emissivity modifications with the application of LH and LH + ICRF power. These measurements confirm that the density in front of the LH launcher depends strongly on the magnetic field line mapping of the active ICRF antenna. Reflectometer measurements also observe both ICRF-driven and LH-driven poloidal density profile asymmetries, especially a strong density depletion at certain poloidal locations in front of the LH launcher during operation with a magnetically connected ICRF antenna. The results indicate that understanding both LH-driven flows and ICRF sheath driven flows may be necessary to understand the observed density profile modifications and LH coupling results during simultaneous LH + ICRF operation.

Relative importance of first and second derivatives of nuclear magnetic resonance chemical shifts and spin-spin coupling constants for vibrational averaging.

PubMed

Dracínský, Martin; Kaminský, Jakub; Bour, Petr

2009-03-07

Relative importance of anharmonic corrections to molecular vibrational energies, nuclear magnetic resonance (NMR) chemical shifts, and J-coupling constants was assessed for a model set of methane derivatives, differently charged alanine forms, and sugar models. Molecular quartic force fields and NMR parameter derivatives were obtained quantum mechanically by a numerical differentiation. In most cases the harmonic vibrational function combined with the property second derivatives provided the largest correction of the equilibrium values, while anharmonic corrections (third and fourth energy derivatives) were found less important. The most computationally expensive off-diagonal quartic energy derivatives involving four different coordinates provided a negligible contribution. The vibrational corrections of NMR shifts were small and yielded a convincing improvement only for very accurate wave function calculations. For the indirect spin-spin coupling constants the averaging significantly improved already the equilibrium values obtained at the density functional theory level. Both first and complete second shielding derivatives were found important for the shift corrections, while for the J-coupling constants the vibrational parts were dominated by the diagonal second derivatives. The vibrational corrections were also applied to some isotopic effects, where the corrected values reasonably well reproduced the experiment, but only if a full second-order expansion of the NMR parameters was included. Contributions of individual vibrational modes for the averaging are discussed. Similar behavior was found for the methane derivatives, and for the larger and polar molecules. The vibrational averaging thus facilitates interpretation of previous experimental results and suggests that it can make future molecular structural studies more reliable. Because of the lengthy numerical differentiation required to compute the NMR parameter derivatives their analytical implementation in future quantum chemistry packages is desirable.

Watching excitons move: the time-dependent transition density matrix

NASA Astrophysics Data System (ADS)

Ullrich, Carsten

2012-02-01

Time-dependent density-functional theory allows one to calculate excitation energies and the associated transition densities in principle exactly. The transition density matrix (TDM) provides additional information on electron-hole localization and coherence of specific excitations of the many-body system. We have extended the TDM concept into the real-time domain in order to visualize the excited-state dynamics in conjugated molecules. The time-dependent TDM is defined as an implicit density functional, and can be approximately obtained from the time-dependent Kohn-Sham orbitals. The quality of this approximation is assessed in simple model systems. A computational scheme for real molecular systems is presented: the time-dependent Kohn-Sham equations are solved with the OCTOPUS code and the time-dependent Kohn-Sham TDM is calculated using a spatial partitioning scheme. The method is applied to show in real time how locally created electron-hole pairs spread out over neighboring conjugated molecular chains. The coupling mechanism, electron-hole coherence, and the possibility of charge separation are discussed.

Aromatic Polythiourea Dielectrics with High Energy Density, High Breakdown Strength, and Low Dielectric Loss

NASA Astrophysics Data System (ADS)

Wu, Shan; Burlingame, Quinn; Lin, Minren; Zhang, Qiming

2013-03-01

There is an increasing demand on dielectric materials with high electric energy density and low loss for a broad range of applications in modern electronics and electrical power systems such as hybrid electric vehicles (HEV), medical defibrillators, filters, and switched-mode power supplies. One major challenge in developing dielectric polymers is how to achieve high energy density Ue while maintaining low dielectric loss, even at very high-applied electric fields. Here we show that amorphous polar-polymers with very low impurity concentration can be promising for realizing such a dielectric polymer. Polar-polymer with high dipole moment and weak dipole coupling can provide relatively high dielectric constant for high Ue, eliminate polarization and conduction losses due to weak dipolar coupling and strong polar-scattering to charge carriers. Indeed, an aromatic polythiourea thin film can maintain low loss to high fields (>1 GV/m) with a high Ue (~ 24 J/cm3) , which is very attractive for energy storage capacitors.

Flavours and infra-red instability in holography

NASA Astrophysics Data System (ADS)

Kundu, Arnab

2017-11-01

With a simple gravitational model in five dimensions, defined by Einstein-gravity with a negative cosmological constant, coupled to a Dirac-Born-Infeld and a Chern-Simons term, we explore the fate of BF-bound violation for a probe scalar field and a fluctuation mode of the corresponding geometry. We assume this simple model to capture the dynamics of a strongly coupled SU(N c ) gauge theory with N f fundamental matter, which in the limit O({N}_c)˜ O({N}_f) and with a non-vanishing matter density, is holographically described by an AdS2-geometry in the IR. We demonstrate that, superconductor/superfluid instabilities are facilitated and spontaneous breaking of translational invariance is inhibited with increasing values of ( N f /N c ). This is similar, in spirit, with known results in large N c Quantum Chromodynamics with N f quarks and a non-vanishing density, in which the chiral density wave phase becomes suppressed and superconducting instabilities become favoured as the number of quarks is increased.

Electromagnetic wave energy flow control with a tunable and reconfigurable coupled plasma split-ring resonator metamaterial: A study of basic conditions and configurations

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

Kourtzanidis, Konstantinos, E-mail: kkourt@utexas.edu; Pederson, Dylan M.; Raja, Laxminarayan L.

2016-05-28

We propose and study numerically a tunable and reconfigurable metamaterial based on coupled split-ring resonators (SRRs) and plasma discharges. The metamaterial couples the magnetic-electric response of the SRR structure with the electric response of a controllable plasma slab discharge that occupies a volume of the metamaterial. Because the electric response of a plasma depends on its constitutive parameters (electron density and collision frequency), the plasma-based metamaterial is tunable and active. Using three-dimensional numerical simulations, we analyze the coupled plasma-SRR metamaterial in terms of transmittance, performing parametric studies on the effects of electron density, collisional frequency, and the position of themore » plasma slab with respect to the SRR array. We find that the resonance frequency can be controlled by the plasma position or the plasma-to-collision frequency ratio, while transmittance is highly dependent on the latter.« less

Dynamics of heterogeneous oscillator ensembles in terms of collective variables

NASA Astrophysics Data System (ADS)

Pikovsky, Arkady; Rosenblum, Michael

2011-04-01

We consider general heterogeneous ensembles of phase oscillators, sine coupled to arbitrary external fields. Starting with the infinitely large ensembles, we extend the Watanabe-Strogatz theory, valid for identical oscillators, to cover the case of an arbitrary parameter distribution. The obtained equations yield the description of the ensemble dynamics in terms of collective variables and constants of motion. As a particular case of the general setup we consider hierarchically organized ensembles, consisting of a finite number of subpopulations, whereas the number of elements in a subpopulation can be both finite or infinite. Next, we link the Watanabe-Strogatz and Ott-Antonsen theories and demonstrate that the latter one corresponds to a particular choice of constants of motion. The approach is applied to the standard Kuramoto-Sakaguchi model, to its extension for the case of nonlinear coupling, and to the description of two interacting subpopulations, exhibiting a chimera state. With these examples we illustrate that, although the asymptotic dynamics can be found within the framework of the Ott-Antonsen theory, the transients depend on the constants of motion. The most dramatic effect is the dependence of the basins of attraction of different synchronous regimes on the initial configuration of phases.

Possible origin of nonlinear conductivity and large dielectric constant in the commensurate charge-density-wave phase of 1 T -TaS2

NASA Astrophysics Data System (ADS)

Ma, Yongchang; Hou, Yanhui; Lu, Cuimin; Li, Lijun; Petrovic, Cedomir

2018-05-01

The electric field dependence of the dielectric properties and the nonlinear conductance of 1 T -TaS2 below 50 K has been investigated. A large dielectric constant of about 104 is obtained up to 107 Hz, which cannot be attributed to hopping of the localized carriers alone, the collective excitations of the commensurate charge-density-wave must be another contributor. The dielectric spectra disperse slightly in our measured temperature and frequency range. At a moderate dc bias field, the real part of the dielectric constant ɛ1(ω ) decreases. We propose that the separation of bound soliton-antisoliton pairs may be a contributor to the reduction of ɛ1(ω ) and the accompanying nonlinear conductivity with increasing dc bias.

SmB6 electron-phonon coupling constant from time- and angle-resolved photoelectron spectroscopy

NASA Astrophysics Data System (ADS)

Sterzi, A.; Crepaldi, A.; Cilento, F.; Manzoni, G.; Frantzeskakis, E.; Zacchigna, M.; van Heumen, E.; Huang, Y. K.; Golden, M. S.; Parmigiani, F.

2016-08-01

SmB6 is a mixed valence Kondo system resulting from the hybridization between localized f electrons and delocalized d electrons. We have investigated its out-of-equilibrium electron dynamics by means of time- and angle-resolved photoelectron spectroscopy. The transient electronic population above the Fermi level can be described by a time-dependent Fermi-Dirac distribution. By solving a two-temperature model that well reproduces the relaxation dynamics of the effective electronic temperature, we estimate the electron-phonon coupling constant λ to range from 0.13 ±0.03 to 0.04 ±0.01 . These extremes are obtained assuming a coupling of the electrons with either a phonon mode at 10 or 19 meV. A realistic value of the average phonon energy will give an actual value of λ within this range. Our results provide an experimental report on the material electron-phonon coupling, contributing to both the electronic transport and the macroscopic thermodynamic properties of SmB6.

Spin-orbit torque in a thin film of the topological insulator Bi2Se3: Crossover from the ballistic to diffusive regime

NASA Astrophysics Data System (ADS)

Ren, Y. J.; Deng, W. Y.; Geng, H.; Shen, R.; Shao, L. B.; Sheng, L.; Xing, D. Y.

2017-12-01

The spin-orbit torque provides an efficient method for switching the direction of a magnetization by using an electric field. Owing to the spin-orbit coupling, when an electric field is applied, a nonequilibrium spin density is generated, which exerts a torque on the local magnetization. Here, we investigate the spin-orbit torque in a thin film of topological insulator \\text{Bi}2\\text{Se}3 based upon a Boltzmann equation, with proper boundary conditions, which is applicable from the ballistic regime to the diffusive regime. It is shown that due to the spin-momentum interlocking of the electron surface states, the magnitude of the field-like torque is simply in linear proportion to the longitudinal electrical current. For a fixed electric field, the spin-orbit torque is proportional to the sample length in the ballistic limit, and saturates to a constant in the diffusive limit. The dependence of the torque on the magnetization direction and exchange coupling strength is also studied. Our theory may offer useful guidance for experimental investigations of the spin-orbit torque in finite-size systems.

How Internally Coupled Ears Generate Temporal and Amplitude Cues for Sound Localization.

PubMed

Vedurmudi, A P; Goulet, J; Christensen-Dalsgaard, J; Young, B A; Williams, R; van Hemmen, J L

2016-01-15

In internally coupled ears, displacement of one eardrum creates pressure waves that propagate through air-filled passages in the skull and cause displacement of the opposing eardrum, and conversely. By modeling the membrane, passages, and propagating pressure waves, we show that internally coupled ears generate unique amplitude and temporal cues for sound localization. The magnitudes of both these cues are directionally dependent. The tympanic fundamental frequency segregates a low-frequency regime with constant time-difference magnification from a high-frequency domain with considerable amplitude magnification.

Microscopic theory of the Coulomb based exchange coupling in magnetic tunnel junctions.

PubMed

Udalov, O G; Beloborodov, I S

2017-05-04

We study interlayer exchange coupling based on the many-body Coulomb interaction between conduction electrons in magnetic tunnel junction. This mechanism complements the known interaction between magnetic layers based on virtual electron hopping (or spin currents). We find that these two mechanisms have different behavior on system parameters. The Coulomb based coupling may exceed the hopping based exchange. We show that the Coulomb based exchange interaction, in contrast to the hopping based coupling, depends strongly on the dielectric constant of the insulating layer. The dependence of the interlayer exchange interaction on the dielectric properties of the insulating layer in magnetic tunnel junction is similar to magneto-electric effect where electric and magnetic degrees of freedom are coupled. We calculate the interlayer coupling as a function of temperature and electric field for magnetic tunnel junction with ferroelectric layer and show that the exchange interaction between magnetic leads has a sharp decrease in the vicinity of the ferroelectric phase transition and varies strongly with external electric field.

Quantum entanglement at high temperatures? Bosonic systems in nonequilibrium steady state

NASA Astrophysics Data System (ADS)

Hsiang, Jen-Tsung; Hu, B. L.

2015-11-01

This is the second of a series of three papers examining how viable it is for entanglement to be sustained at high temperatures for quantum systems in thermal equilibrium (Case A), in nonequilibrium (Case B) and in nonequilibrium steady state (NESS) conditions (Case C). The system we analyze here consists of two coupled quantum harmonic oscillators each interacting with its own bath described by a scalar field, set at temperatures T 1 > T 2. For constant bilinear inter-oscillator coupling studied here (Case C1) owing to the Gaussian nature, the problem can be solved exactly at arbitrary temperatures even for strong coupling. We find that the valid entanglement criterion in general is not a function of the bath temperature difference, in contrast to thermal transport in the same NESS setting [1]. Thus lowering the temperature of one of the thermal baths does not necessarily help to safeguard the entanglement between the oscillators. Indeed, quantum entanglement will disappear if any one of the thermal baths has a temperature higher than the critical temperature T c, defined as the temperature above which quantum entanglement vanishes. With the Langevin equations derived we give a full display of how entanglement dynamics in this system depends on T 1, T 2, the inter-oscillator coupling and the system-bath coupling strengths. For weak oscillator-bath coupling the critical temperature T c is about the order of the inverse oscillator frequency, but for strong oscillator-bath coupling it will depend on the bath cutoff frequency. We conclude that in most realistic circumstances, for bosonic systems in NESS with constant bilinear coupling, `hot entanglement' is largely a fiction.

Population Density Modulates Drug Inhibition and Gives Rise to Potential Bistability of Treatment Outcomes for Bacterial Infections.

PubMed

Karslake, Jason; Maltas, Jeff; Brumm, Peter; Wood, Kevin B

2016-10-01

The inoculum effect (IE) is an increase in the minimum inhibitory concentration (MIC) of an antibiotic as a function of the initial size of a microbial population. The IE has been observed in a wide range of bacteria, implying that antibiotic efficacy may depend on population density. Such density dependence could have dramatic effects on bacterial population dynamics and potential treatment strategies, but explicit measures of per capita growth as a function of density are generally not available. Instead, the IE measures MIC as a function of initial population size, and population density changes by many orders of magnitude on the timescale of the experiment. Therefore, the functional relationship between population density and antibiotic inhibition is generally not known, leaving many questions about the impact of the IE on different treatment strategies unanswered. To address these questions, here we directly measured real-time per capita growth of Enterococcus faecalis populations exposed to antibiotic at fixed population densities using multiplexed computer-automated culture devices. We show that density-dependent growth inhibition is pervasive for commonly used antibiotics, with some drugs showing increased inhibition and others decreased inhibition at high densities. For several drugs, the density dependence is mediated by changes in extracellular pH, a community-level phenomenon not previously linked with the IE. Using a simple mathematical model, we demonstrate how this density dependence can modulate population dynamics in constant drug environments. Then, we illustrate how time-dependent dosing strategies can mitigate the negative effects of density-dependence. Finally, we show that these density effects lead to bistable treatment outcomes for a wide range of antibiotic concentrations in a pharmacological model of antibiotic treatment. As a result, infections exceeding a critical density often survive otherwise effective treatments.

Population Density Modulates Drug Inhibition and Gives Rise to Potential Bistability of Treatment Outcomes for Bacterial Infections

PubMed Central

Maltas, Jeff; Brumm, Peter; Wood, Kevin B.

2016-01-01

The inoculum effect (IE) is an increase in the minimum inhibitory concentration (MIC) of an antibiotic as a function of the initial size of a microbial population. The IE has been observed in a wide range of bacteria, implying that antibiotic efficacy may depend on population density. Such density dependence could have dramatic effects on bacterial population dynamics and potential treatment strategies, but explicit measures of per capita growth as a function of density are generally not available. Instead, the IE measures MIC as a function of initial population size, and population density changes by many orders of magnitude on the timescale of the experiment. Therefore, the functional relationship between population density and antibiotic inhibition is generally not known, leaving many questions about the impact of the IE on different treatment strategies unanswered. To address these questions, here we directly measured real-time per capita growth of Enterococcus faecalis populations exposed to antibiotic at fixed population densities using multiplexed computer-automated culture devices. We show that density-dependent growth inhibition is pervasive for commonly used antibiotics, with some drugs showing increased inhibition and others decreased inhibition at high densities. For several drugs, the density dependence is mediated by changes in extracellular pH, a community-level phenomenon not previously linked with the IE. Using a simple mathematical model, we demonstrate how this density dependence can modulate population dynamics in constant drug environments. Then, we illustrate how time-dependent dosing strategies can mitigate the negative effects of density-dependence. Finally, we show that these density effects lead to bistable treatment outcomes for a wide range of antibiotic concentrations in a pharmacological model of antibiotic treatment. As a result, infections exceeding a critical density often survive otherwise effective treatments. PMID:27764095

Three-dimensional model for multi-component reactive transport with variable density groundwater flow

USGS Publications Warehouse

Mao, X.; Prommer, H.; Barry, D.A.; Langevin, C.D.; Panteleit, B.; Li, L.

2006-01-01

PHWAT is a new model that couples a geochemical reaction model (PHREEQC-2) with a density-dependent groundwater flow and solute transport model (SEAWAT) using the split-operator approach. PHWAT was developed to simulate multi-component reactive transport in variable density groundwater flow. Fluid density in PHWAT depends not on only the concentration of a single species as in SEAWAT, but also the concentrations of other dissolved chemicals that can be subject to reactive processes. Simulation results of PHWAT and PHREEQC-2 were compared in their predictions of effluent concentration from a column experiment. Both models produced identical results, showing that PHWAT has correctly coupled the sub-packages. PHWAT was then applied to the simulation of a tank experiment in which seawater intrusion was accompanied by cation exchange. The density dependence of the intrusion and the snow-plough effect in the breakthrough curves were reflected in the model simulations, which were in good agreement with the measured breakthrough data. Comparison simulations that, in turn, excluded density effects and reactions allowed us to quantify the marked effect of ignoring these processes. Next, we explored numerical issues involved in the practical application of PHWAT using the example of a dense plume flowing into a tank containing fresh water. It was shown that PHWAT could model physically unstable flow and that numerical instabilities were suppressed. Physical instability developed in the model in accordance with the increase of the modified Rayleigh number for density-dependent flow, in agreement with previous research. ?? 2004 Elsevier Ltd. All rights reserved.

Towards a multiconfigurational method of increments

NASA Astrophysics Data System (ADS)

Fertitta, E.; Koch, D.; Paulus, B.; Barcza, G.; Legeza, Ö.

2018-06-01

The method of increments (MoI) allows one to successfully calculate cohesive energies of bulk materials with high accuracy, but it encounters difficulties when calculating dissociation curves. The reason is that its standard formalism is based on a single Hartree-Fock (HF) configuration whose orbitals are localised and used for the many-body expansion. In situations where HF does not allow a size-consistent description of the dissociation, the MoI cannot be guaranteed to yield proper results either. Herein, we address the problem by employing a size-consistent multiconfigurational reference for the MoI formalism. This leads to a matrix equation where a coupling derived by the reference itself is employed. In principle, such an approach allows one to evaluate approximate values for the ground as well as excited states energies. While the latter are accurate close to the avoided crossing only, the ground state results are very promising for the whole dissociation curve, as shown by the comparison with density matrix renormalisation group benchmarks. We tested this two-state constant-coupling MoI on beryllium rings of different sizes and studied the error introduced by the constant coupling.

Time and voltage dependences of nanoscale dielectric constant modulation on indium tin oxide films

NASA Astrophysics Data System (ADS)

Li, Liang; Hao, Haoyue; Zhao, Hua

2017-01-01

The modulation of indium tin oxide (ITO) films through surface charge accumulation plays an important role in many different applications. In order to elaborately study the modulation, we measured the dielectric constant of the modulated layer through examining the excitation of surface plasmon polaritons. Charges were pumped on the surfaces of ITO films through applying high voltage in appropriate directions. Experiments unveiled that the dielectric constant of the modulated layer had large variation along with the nanoscale charge accumulation. Corresponding numerical results were worked out through combining Drude model and Mayadas-Shatzkes model. Based on the above results, we deduced the time and voltage dependences of accumulated charge density, which revealed a long-time charge accumulation process.

Study of charged stellar structures in f(R, T) gravity

NASA Astrophysics Data System (ADS)

Sharif, M.; Siddiqa, Aisha

2017-12-01

This paper explores charged stellar structures whose pressure and density are related through polytropic equation of state ( p=ωρ^{σ}; ω is polytropic constant, p is pressure, ρ denotes density and σ is polytropic exponent) in the scenario of f(R,T) gravity (where R is the Ricci scalar and T is the trace of energy-momentum tensor). The Einstein-Maxwell field equations are solved together with the hydrostatic equilibrium equation for f(R,T)=R+2λ T where λ is the coupling constant, also called model parameter. We discuss different features of such configurations (like pressure, mass and charge) using graphical behavior for two values of σ. It is found that the effects of model parameter λ on different quantities remain the same for both cases. The energy conditions are satisfied and stellar configurations are stable in each case.

Unimodular Einstein-Cartan gravity: Dynamics and conservation laws

NASA Astrophysics Data System (ADS)

Bonder, Yuri; Corral, Cristóbal

2018-04-01

Unimodular gravity is an interesting approach to address the cosmological constant problem, since the vacuum energy density of quantum fields does not gravitate in this framework, and the cosmological constant appears as an integration constant. These features arise as a consequence of considering a constrained volume element 4-form that breaks the diffeomorphisms invariance down to volume preserving diffeomorphisms. In this work, the first-order formulation of unimodular gravity is presented by considering the spin density of matter fields as a source of spacetime torsion. Even though the most general matter Lagrangian allowed by the symmetries is considered, dynamical restrictions arise on their functional dependence. The field equations are obtained and the conservation laws associated with the symmetries are derived. It is found that, analogous to torsion-free unimodular gravity, the field equation for the vierbein is traceless; nevertheless, torsion is algebraically related to the spin density as in standard Einstein-Cartan theory. The particular example of massless Dirac spinors is studied, and comparisons with standard Einstein-Cartan theory are shown.

Observation of a Moderate Strength Interaction of Hydrogen with a Coinage Metal Halide: the Rotational Spectrum and Structure of the {p}{-H}_2{-CuCl} and {o}{-H}_2{-CuCl} Complexes

NASA Astrophysics Data System (ADS)

Pickett, Herbert M.; Obenchain, Daniel A.; Grubbs, G. S. Grubbs, Ii; Novick, Stewart E.

2013-06-01

Rotational transitions of the p-H_2-CuCl and o-H_2-CuCl have been observed on a laser ablation equipped FTMW cavity instrument. Computational studies preformed using the APFD density functional and MP2 level of theory were used to predict the structure of the p-H_2-CuCl. Measurements from the J=1-0 to the J=3-2 transitions were used to determine the rotational constants, centrifugal distortion constants, and quadrupole coupling constants for multiple isotopologues of the p-H_2-CuCl species. Similar constants, including spin-spin coupling constants, have also been determined for the o-H_2-CuCl species for the J=2-1 and the J=3-2 transitions. The eQq of the copper in p-H_2-^{63}Cu^{35}Cl was found to be 52.058(2) MHz, a change from the monomer ^{63}Cu^{35}Cl value of 16.1712(24) MHz. A. Austin, G. A. Petersson, M. J. Frisch, F. J. Dobek, G. Scalmani, and K. J. Throssell. Chem. Theor. Comp. 8 (2012) 4989. K. D. Hensel, C. Styger, W. Jager, A. J. Merer, and M. C. L. Gerry, J. Chem. Phys. 99(1993) 3320.

Dynamics of entanglement and uncertainty relation in coupled harmonic oscillator system: exact results

NASA Astrophysics Data System (ADS)

Park, DaeKil

2018-06-01

The dynamics of entanglement and uncertainty relation is explored by solving the time-dependent Schrödinger equation for coupled harmonic oscillator system analytically when the angular frequencies and coupling constant are arbitrarily time dependent. We derive the spectral and Schmidt decompositions for vacuum solution. Using the decompositions, we derive the analytical expressions for von Neumann and Rényi entropies. Making use of Wigner distribution function defined in phase space, we derive the time dependence of position-momentum uncertainty relations. To show the dynamics of entanglement and uncertainty relation graphically, we introduce two toy models and one realistic quenched model. While the dynamics can be conjectured by simple consideration in the toy models, the dynamics in the realistic quenched model is somewhat different from that in the toy models. In particular, the dynamics of entanglement exhibits similar pattern to dynamics of uncertainty parameter in the realistic quenched model.

45° sign switching of effective exchange bias due to competing anisotropies in fully epitaxial Co3FeN/MnN bilayers.

PubMed

Hajiri, T; Yoshida, T; Filianina, M; Jaiswal, S; Borie, B; Asano, H; Zabel, H; Kläui, M

2017-12-05

We report an unusual angular-dependent exchange bias effect in ferromagnet/antiferromagnet bilayers, where both ferromagnet and antiferromagnet are epitaxially grown. Numerical model calculations predict an approximately 45° period for the sign switching of the exchange-bias field, depending on the ratio between magnetocrystalline anisotropy and exchange-coupling constant. The switching of the sign is indicative of a competition between a fourfold magnetocrystalline anisotropy of the ferromagnet and a unidirectional anisotropy field of the exchange coupling. This predicted unusual angular-dependent exchange bias and its magnetization switching process are confirmed by measurements on fully epitaxial Co 3 FeN/MnN bilayers by longitudinal and transverse magneto-optic Kerr effect magnetometry. These results provide a deeper understanding of the exchange coupling phenomena in fully epitaxial bilayers with tailored materials and open up a complex switching energy landscape engineering by anisotropies.

45° sign switching of effective exchange bias due to competing anisotropies in fully epitaxial Co3FeN/MnN bilayers

NASA Astrophysics Data System (ADS)

Hajiri, T.; Yoshida, T.; Filianina, M.; Jaiswal, S.; Borie, B.; Asano, H.; Zabel, H.; Kläui, M.

2018-01-01

We report an unusual angular-dependent exchange bias effect in ferromagnet/antiferromagnet bilayers, where both ferromagnet and antiferromagnet are epitaxially grown. Numerical model calculations predict an approximately 45° period for the sign switching of the exchange-bias field, depending on the ratio between magnetocrystalline anisotropy and exchange-coupling constant. The switching of the sign is indicative of a competition between a fourfold magnetocrystalline anisotropy of the ferromagnet and a unidirectional anisotropy field of the exchange coupling. This predicted unusual angular-dependent exchange bias and its magnetization switching process are confirmed by measurements on fully epitaxial Co3FeN/MnN bilayers by longitudinal and transverse magneto-optic Kerr effect magnetometry. These results provide a deeper understanding of the exchange coupling phenomena in fully epitaxial bilayers with tailored materials and open up a complex switching energy landscape engineering by anisotropies.

1,3-syn-Diaxial Repulsion of Typical Protecting Groups Used in Carbohydrate Chemistry in 3-O-Substituted Derivatives of Isopropyl d-Idopyranosides.

PubMed

Komarova, Bozhena S; Gerbst, Alexey G; Finogenova, Anastasiia M; Dmitrenok, Andrey S; Tsvetkov, Yury E; Nifantiev, Nikolay E

2017-09-01

The strength of 1,3-syn-diaxial repulsion was evaluated for main types of protecting groups (alkyl, silyl, and acyl) usually used in carbohydrate chemistry. As molecular probes for this study, derivatives of isopropyl 2-O-benzyl-4,6-O-benzylidene-α-d-idopyranoside bearing allyl, acetyl, and tert-butyldiphenylsilyl (TBDPS) protecting groups at O-3 were prepared from p-methoxyphenyl d-galactopyranoside. The equilibrium between O S 2 and 4 C 1 conformations in these compounds was investigated using 3 J H,H and 3 J C,H coupling constants that were determined from 1D 1 H NMR and 2D J-resolved HMBC spectra in various solvents. The analysis of the corresponding coupling constants calculated using DFT/B3LYP/pcJ-1 approximation applied to conformations optimized at DFT/B3LYP/6-311++G** level supported the investigation. Proportions of conformers in the equilibrium revealed the highest repulsion between the 3-allyloxy group and the isopropoxy aglycon and its dependence on the solvent polarity. Differences in the conformational behavior of 3-O-allyl and 3-O-acetyl-α-d-idopyranoside derivatives complied with the notion that higher electron density on O-3 increased 1,3-syn-diaxial repulsion. 3-O-TBDPS derivative existed mainly in 4 C 1 conformation. The attenuation of the 1,3-syn-diaxial repulsive interaction indicates that TBDPS has stereoelectronic properties that may have significance in context of fixing unnatural pyranoside conformation with the help of silyl groups but have been disregarded until now.

Lowest triplet (n, π*) electronic state of acrolein: Determination of structural parameters by cavity ringdown spectroscopy and quantum-chemical methods

NASA Astrophysics Data System (ADS)

Hlavacek, Nikolaus C.; McAnally, Michael O.; Drucker, Stephen

2013-02-01

The cavity ringdown absorption spectrum of acrolein (propenal, CH2=CH—CH=O) was recorded near 412 nm, under bulk-gas conditions at room temperature and in a free-jet expansion. The measured spectral region includes the 0^0_0 band of the T1(n, π*) ← S0 system. We analyzed the 0^0_0 rotational contour by using the STROTA computer program [R. H. Judge et al., J. Chem. Phys. 103, 5343 (1995)], 10.1063/1.470569, which incorporates an asymmetric rotor Hamiltonian for simulating and fitting singlet-triplet spectra. We used the program to fit T1(n, π*) inertial constants to the room-temperature contour. The determined values (cm-1), with 2σ confidence intervals, are A = 1.662 ± 0.003, B = 0.1485 ± 0.0006, C = 0.1363 ± 0.0004. Linewidth analysis of the jet-cooled spectrum yielded a value of 14 ± 2 ps for the lifetime of isolated acrolein molecules in the T1(n, π*), v = 0 state. We discuss the observed lifetime in the context of previous computational work on acrolein photochemistry. The spectroscopically derived inertial constants for the T1(n, π*) state were used to benchmark a variety of computational methods. One focus was on complete active space methods, such as complete active space self-consistent field (CASSCF) and second-order perturbation theory with a CASSCF reference function (CASPT2), which are applicable to excited states. We also examined the equation-of-motion coupled-cluster and time-dependent density function theory excited-state methods, and finally unrestricted ground-state techniques, including unrestricted density functional theory and unrestricted coupled-cluster theory with single and double and perturbative triple excitations. For each of the above methods, we or others [O. S. Bokareva et al., Int. J. Quantum Chem. 108, 2719 (2008)], 10.1002/qua.21803 used a triple zeta-quality basis set to optimize the T1(n, π*) geometry of acrolein. We find that the multiconfigurational methods provide the best agreement with fitted inertial constants, while the economical unrestricted Perdew-Burke-Ernzerhof exchange-correlation hybrid functional (UPBE0) technique performs nearly as well.

One-dimensional time-dependent fluid model of a very high density low-pressure inductively coupled plasma

DOE PAGES

Chaplin, Vernon H.; Bellan, Paul M.

2015-12-28

A time-dependent two-fluid model has been developed to understand axial variations in the plasma parameters in a very high density (peak n e~ > 5x10 19 m –3) argon inductively coupled discharge in a long 1.1 cm radius tube. The model equations are written in 1D, with radial losses to the tube walls accounted for by the inclusion of effective particle and energy sink terms. The ambipolar diffusion equation and electron energy equation are solved to find the electron density n e(z,t) and temperature T e(z,t), and the populations of the neutral argon 4s metastable, 4s resonant, and 4p excitedmore » state manifolds are calculated in order to determine the stepwise ionization rate and calculate radiative energy losses. The model has been validated through comparisons with Langmuir probe ion saturation current measurements; close agreement between the simulated and measured axial plasma density profiles and the initial density rise rate at each location was obtained at p Ar = 30-60 mTorr. Lastly, we present detailed results from calculations at 60 mTorr, including the time-dependent electron temperature, excited state populations, and energy budget within and downstream of the radiofrequency (RF) antenna.« less

Effect of peristalsis in balance of intestinal microbial ecosystem

NASA Astrophysics Data System (ADS)

Mirbagheri, Seyed Amir; Fu, Henry C.

2017-11-01

A balance of microbiota density in gastrointestinal tracts is necessary for health of the host. Although peristaltic flow made by intestinal muscles is constantly evacuating the lumen, bacterial density stay balanced. Some of bacteria colonize in the secreted mucus where there is no flow, but the rest resist the peristaltic flow in lumen and maintain their population. Using a coupled two-dimensional model of flow induced by large amplitude peristaltic waves, bacterial motility, reproduction, and diffusion, we address how bacterial growth and motility combined with peristaltic flow affect the balance of the intestinal microbial ecosystem.

Single-molecule interfacial electron transfer dynamics in solar energy conversion

NASA Astrophysics Data System (ADS)

Dhital, Bharat

This dissertation work investigated the parameters affecting the interfacial electron transfer (ET) dynamics in dye-semiconductor nanoparticles (NPs) system by using single-molecule fluorescence spectroscopy and imaging combined with electrochemistry. The influence of the molecule-substrate electronic coupling, the molecular structure, binding geometry on the surface and the molecule-attachment surface chemistry on interfacial charge transfer processes was studied on zinc porphyrin-TiO2 NP systems. The fluorescence blinking measurement on TiO2 NP demonstrated that electronic coupling regulates dynamics of charge transfer processes at the interface depending on the conformation of molecule on the surface. Moreover, semiconductor surface charge induced electronic coupling of molecule which is electrostatically adsorbed on the semiconductor surface also predominantly alters the ET dynamics. Furthermore, interfacial electric field and electron accepting state density dependent ET dynamics has been dissected in zinc porphyrin-TiO2 NP system by observing the single-molecule fluorescence blinking dynamics and fluorescence lifetime with and without applied bias. The significant difference in fluorescence fluctuation and lifetime suggested the modulation of charge transfer dynamics at the interface with external electric field perturbation. Quasi-continuous distribution of fluorescence intensity with applied negative potential was attributed to the faster charge recombination due to reduced density of electron accepting states. The driving force and electron accepting state density ET dependent dynamics has also been probed in zinc porphyrin-TiO2 NP and zinc porphyrin-indium tin oxide (ITO) systems. Study of a molecule adsorbed on two different semiconductors (ITO and TiO2), with large difference in electron densities and distinct driving forces, allows us to observe the changes in rates of back electron transfer process reflected by the suppressed fluorescence blinking of molecule on ITO surface. Finally, the electric field effect on the interface properties has been probed by using surface-enhanced Raman spectroscopy and supported by density functional theory calculations in alizarin-TiO2 system. The perturbation, created by the external potential, has been observed to cause a shift and/or splitting interfacial bond vibrational mode, typical indicator of the coupling energy changes between alizarin and TiO2. Such splitting provides evidence for electric field-dependent electronic coupling changes that have a significant impact on the interfacial electron transfer dynamics.

Green-Naghdi dynamics of surface wind waves in finite depth

NASA Astrophysics Data System (ADS)

Manna, M. A.; Latifi, A.; Kraenkel, R. A.

2018-04-01

The Miles’ quasi laminar theory of waves generation by wind in finite depth h is presented. In this context, the fully nonlinear Green-Naghdi model equation is derived for the first time. This model equation is obtained by the non perturbative Green-Naghdi approach, coupling a nonlinear evolution of water waves with the atmospheric dynamics which works as in the classic Miles’ theory. A depth-dependent and wind-dependent wave growth γ is drawn from the dispersion relation of the coupled Green-Naghdi model with the atmospheric dynamics. Different values of the dimensionless water depth parameter δ = gh/U 1, with g the gravity and U 1 a characteristic wind velocity, produce two families of growth rate γ in function of the dimensionless theoretical wave-age c 0: a family of γ with h constant and U 1 variable and another family of γ with U 1 constant and h variable. The allowed minimum and maximum values of γ in this model are exhibited.

Simultaneous gauche and anomeric effects in α-substituted sulfoxides.

PubMed

Freitas, Matheus P

2012-09-07

α-Substituted sulfoxides can experience both gauche and anomeric effects, since these compounds have the geometric requirements and strong electron donor and acceptor orbitals which are essential to make operative the hyperconjugative nature of these effects. Indeed, the title effects were calculated to take place for 1,3-oxathiane 3-oxide in polar solution, where dipolar effects are absent or at least minimized, while only the gauche effect is present in 2-fluorothiane 1-oxide. Since the fluorine atom is a suitable probe for structural analysis using NMR, the (1)J(CF) dependence on the rotation around the F-C-S═O dihedral angle of (fluoromethyl)methyl sulfoxide was evaluated; differently from 1,2-difluoroethane and fluoro(methoxy)methane, this coupling constant is at least not exclusively dependent on dipolar interactions (or on hyperconjugation). Because of the nonmonotonic behavior of the (1)J(CF) rotational profile, this coupling constant does not appear to be of significant diagnostic value for probing the conformations of α-fluoro sulfoxides.

Theoretical studies of alkyl radicals in the NaY and HY zeolites.

PubMed

Ghandi, Khashayar; Zahariev, Federico E; Wang, Yan Alexander

2005-08-18

Interplay of quantum mechanical calculations and experimental data on hyperfine coupling constants of ethyl radical in zeolites at several temperatures was engaged to study the geometries and binding energies and to predict the temperature dependence of hyperfine splitting of a series of alkyl radicals in zeolites for the first time. The main focus is on the hyperfine interaction of alkyl radicals in the NaY and HY zeolites. The hyperfine splitting for neutral free radicals and free radical cations is predicted for different zeolite environments. This information can be used to establish the nature of the muoniated alkyl radicals in the NaY and HY zeolites via muSR experiments. The muon hyperfine coupling constants of the ethane radical cation in these zeolites are very large with relatively little dependence on temperature. It was found that the intramolecular dynamics of alkyl free radicals are only weakly affected by their strong binding to zeolites. In contrast, the substrate binding has a significant effect on their intermolecular dynamics.

Effect of molecular conformations on the electronic transport in oxygen-substituted alkanethiol molecular junctions

NASA Astrophysics Data System (ADS)

Wang, Minglang; Wang, Hao; Zhang, Guangping; Wang, Yongfeng; Sanvito, Stefano; Hou, Shimin

2018-05-01

The relationship between the molecular structure and the electronic transport properties of molecular junctions based on thiol-terminated oligoethers, which are obtained by replacing every third methylene unit in the corresponding alkanethiols with an oxygen atom, is investigated by employing the non-equilibrium Green's function formalism combined with density functional theory. Our calculations show that the low-bias conductance depends strongly on the conformation of the oligoethers in the junction. Specifically, in the cases of trans-extended conformation, the oxygen-dominated transmission peaks are very sharp and well below the Fermi energy, EF, thus hardly affect the transmission around EF; the Au-S interface hybrid states couple with σ-bonds in the molecular backbone forming the conduction channel at EF, resulting in a conductance decay against the molecular length close to that for alkanethiols. By contrast, for junctions with oligoethers in helical conformations, some π-type oxygen orbitals coupling with the Au-S interface hybrid states contribute to the transmission around EF. The molecule-electrode electronic coupling is also enhanced at the non-thiol side due to the specific spatial orientation introduced by the twist of the molecular backbone. This leads to a much smaller conductance decay constant. Our findings highlight the important role of the molecular conformation of oligoethers in their electronic transport properties and are also helpful for the design of molecular wires with heteroatom-substituted alkanethiols.

Simulations of thermal Rayleigh-Marangoni convection in a three-layer liquid-metal-battery model

NASA Astrophysics Data System (ADS)

Köllner, Thomas; Boeck, Thomas; Schumacher, Jörg

2017-11-01

Operating a liquid-metal battery produces Ohmic losses in the electrolyte layer that separates both metal electrodes. As a consequence, temperature gradients establish which potentially cause thermal convection since density and interfacial tension depend on the local temperature. In our numerical investigations, we considered three plane, immiscible layers governed by the Navier-Stokes-Boussinesq equations held at a constant temperature of 500°C at the bottom and top. A homogeneous current is applied that leads to a preferential heating of the mid electrolyte layer. We chose a typical material combination of Li separated by LiCl-KCl (a molten salt) from Pb-Bi for which we analyzed the linear stability of pure thermal conduction and performed three-dimensional direct-numerical simulations by a pseudospectral method probing different: electrolyte layer heights, overall heights, and current densities. Four instability mechanisms are identified, which are partly coupled to each other: buoyant convection in the upper electrode, buoyant convection in the molten salt layer, and Marangoni convection at both interfaces between molten salt and electrode. The global turbulent heat transfer follows scaling predictions for internally heated buoyant convection. Financial support by the Deutsche Forschungsgemeinschaft under Grant No. KO 5515/1-1 is gratefully acknowledged.

Self-gravitating static non-critical black holes in 4 D Einstein-Klein-Gordon system with nonminimal derivative coupling

NASA Astrophysics Data System (ADS)

Gunara, Bobby Eka; Yaqin, Ainol

2018-06-01

We study static non-critical hairy black holes of four dimensional gravitational model with nonminimal derivative coupling and a scalar potential turned on. By taking an ansatz, namely, the first derivative of the scalar field is proportional to square root of a metric function, we reduce the Einstein field equation and the scalar field equation of motions into a single highly nonlinear differential equation. This setup implies that the hair is secondary-like since the scalar charge-like depends on the non-constant mass-like quantity in the asymptotic limit. Then, we show that near boundaries the solution is not the critical point of the scalar potential and the effective geometries become spaces of constant scalar curvature.

Substitution and protonation effects on spin-spin coupling constants in prototypical aromatic rings: C6H6, C5H5N and C5H5P.

PubMed

Del Bene, Janet E; Elguero, José

2006-08-01

Ab initio equation-of-motion coupled cluster calculations have been carried out to evaluate one-, two-, and three-bond 13C-13C, 15N-13C, 31P-13C coupling constants in benzene, pyridine, pyridinium, phosphinine, and phosphininium. The introduction of N or P heteroatoms into the aromatic ring not only changes the magnitudes of the corresponding X-C coupling constants (J, for X = C, N, or P) but also the signs and magnitudes of corresponding reduced coupling constants (K). Protonation of the heteroatoms also produces dramatic changes in coupling constants and, by removing the lone pair of electrons from the sigma-electron framework, leads to the same signs for corresponding reduced coupling constants for benzene, pyridinium, and phosphininium. C-C coupling constants are rather insensitive to the presence of the heteroatoms and protonation. All terms that contribute to the total coupling constant (except for the diamagnetic spin-orbit (DSO) term) must be computed if good agreement with experimental data is to be obtained. Copyright 2006 John Wiley & Sons, Ltd.

Temperature-dependent ac conductivity and dielectric response of vanadium doped CaCu3Ti4O12 ceramic

NASA Astrophysics Data System (ADS)

Sen, A.; Maiti, U. N.; Thapa, R.; Chattopadhyay, K. K.

2011-09-01

Successful incorporation of vanadium dopant within the giant dielectric material CaCu 3Ti 4O12 (CCTO) through a conventional solid-state sintering process is achieved and its influence on the dielectric as well as electrical properties as a function of temperature and frequency is reported here. Proper crystalline phase formation together with dopant induced lattice constant shrinkage was confirmed through X-ray diffraction. The temperature dependence of the dielectric constant at different constant frequencies was investigated. We infer that the correlated barrier hopping (CBH) model is dominant in the conduction mechanism of the ceramic as per the temperature-dependent ac conductivity measurements. The electronic parameters such as density of the states at the Fermi level, N( E f) and hopping distance, R ω of the ceramic were also calculated using this model.

Bypassing the malfunction junction in warm dense matter simulations

NASA Astrophysics Data System (ADS)

Cangi, Attila; Pribram-Jones, Aurora

2015-03-01

Simulation of warm dense matter requires computational methods that capture both quantum and classical behavior efficiently under high-temperature and high-density conditions. The state-of-the-art approach to model electrons and ions under those conditions is density functional theory molecular dynamics, but this method's computational cost skyrockets as temperatures and densities increase. We propose finite-temperature potential functional theory as an in-principle-exact alternative that suffers no such drawback. In analogy to the zero-temperature theory developed previously, we derive an orbital-free free energy approximation through a coupling-constant formalism. Our density approximation and its associated free energy approximation demonstrate the method's accuracy and efficiency. A.C. has been partially supported by NSF Grant CHE-1112442. A.P.J. is supported by DOE Grant DE-FG02-97ER25308.

Model-supported phototrophic growth studies with Scenedesmus obtusiusculus in a flat-plate photobioreactor.

PubMed

Koller, Anja Pia; Löwe, Hannes; Schmid, Verena; Mundt, Sabine; Weuster-Botz, Dirk

2017-02-01

Light-dependent growth of microalgae can vary remarkably depending on the cultivation system and microalgal strain. Cell size and the pigmentation of each strain, as well as reactor geometry have a great impact on absorption and scattering behavior within a photobioreactor. In this study, the light-dependent, cell-specific growth kinetics of a novel green algae isolate, Scenedesmus obtusiusculus, was studied in a LED-illuminated flat-plate photobioreactor on a lab-scale (1.8 L, 0.09 m 2 ). First, pH-controlled batch processes were performed with S. obtusiusculus at different constant incident photon flux densities. The best performance was achieved by illuminating S. obtusiusculus with 1400 μmol photons m -2  s -1 at the surface of the flat-plate photobioreactor, resulting in the highest biomass concentration (4.95 ± 0.16 g CDW  L -1 within 3.5 d) and the highest specific growth rate (0.22 h -1 ). The experimental data were used to identify the kinetic parameters of different growth models considering light inhibition for S. obtusiusculus. Light attenuation within the flat-plate photobioreactor was considered by varying light transfer models. Based on the identified kinetic growth model of S. obtusiusculus, an optimum growth rate of 0.22 h -1 was estimated at a mean integral photon flux density of 1072 μmol photons m -2  s -1 with the Beer-Lambert law and 1590 μmol photons m -2  s -1 with Schuster's light transfer model in the flat-plate photobioreactor. LED illumination was, thus, increased to keep the identified optimum mean integral photon flux density constant in the batch process assuming Schuster's light transfer model. Compared to the same constant incident photon flux density (1590 μmol photons m -2  s -1 ), biomass concentration was up to 24% higher using the lighting profile until a dry cell mass concentration of 14.4 ± 1.4 g CDW  L -1 was reached. Afterward, the biomass concentration remained constant, whereas cell growth continued in the batch process with constant incident photon flux density. Finally, biomass concentration was 15.5 ± 1.5 g CDW  L -1 and, thus, 7% higher compared to the corresponding batch process with lighting profile. Biotechnol. Bioeng. 2017;114: 308-320. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Harmonic generation with an ultra-strongly coupled cavity polariton

NASA Astrophysics Data System (ADS)

Crescimanno, Michael; Singer, Kenneth; Liu, Bin; McMaster, Michael

2017-04-01

The large dipole density in a new class of glassy organic dyes results in ultrastrong exciton-cavity field coupling leading to polariton splittings of over an eV. We describe the theoretical model and experimental protocol used to understand third harmonic generation (THG) in this system. We quantify the THG enhancement at the polariton branches through its dependence on coupling, cavity-exciton detuning and cavity finesse.

Anisotropic inflation with a non-minimally coupled electromagnetic field to gravity

NASA Astrophysics Data System (ADS)

Adak, Muzaffer; Akarsu, Özgür; Dereli, Tekin; Sert, Özcan

2017-11-01

We consider the non-minimal model of gravity in Y(R) F2-form. We investigate a particular case of the model, for which the higher order derivatives are eliminated but the scalar curvature R is kept to be dynamical via the constraint YRFmnFmn =-2/κ2. The effective fluid obtained can be represented by interacting electromagnetic field and vacuum depending on Y(R), namely, the energy density of the vacuum tracks R while energy density of the conventional electromagnetic field is dynamically scaled with the factor Y(R)/2. We give exact solutions for anisotropic inflation by assuming the volume scale factor of the Universe exhibits a power-law expansion. The directional scale factors do not necessarily exhibit power-law expansion, which would give rise to a constant expansion anisotropy, but expand non-trivially and give rise to a non-monotonically evolving expansion anisotropy that eventually converges to a non-zero constant. Relying on this fact, we discuss the anisotropic e-fold during the inflation by considering observed scale invariance in CMB and demanding the Universe to undergo the same amount of e-folds in all directions. We calculate the residual expansion anisotropy at the end of inflation, though as a result of non-monotonic behaviour of expansion anisotropy all the axes of the Universe undergo the same of amount of e-folds by the end of inflation. We also discuss the generation of the modified electromagnetic field during the first few e-folds of the inflation and its persistence against to the vacuum till end of inflation.

Signal dependence of inter-pixel capacitance in hybridized HgCdTe H2RG arrays for use in James Webb space telescope's NIRcam

NASA Astrophysics Data System (ADS)

Donlon, Kevan; Ninkov, Zoran; Baum, Stefi

2016-08-01

Interpixel capacitance (IPC) is a deterministic electronic coupling by which signal generated in one pixel is measured in neighboring pixels. Examination of dark frames from test NIRcam arrays corroborates earlier results and simulations illustrating a signal dependent coupling. When the signal on an individual pixel is larger, the fractional coupling to nearest neighbors is lesser than when the signal is lower. Frames from test arrays indicate a drop in average coupling from approximately 1.0% at low signals down to approximately 0.65% at high signals depending on the particular array in question. The photometric ramifications for this non-uniformity are not fully understood. This non-uniformity intro-duces a non-linearity in the current mathematical model for IPC coupling. IPC coupling has been mathematically formalized as convolution by a blur kernel. Signal dependence requires that the blur kernel be locally defined as a function of signal intensity. Through application of a signal dependent coupling kernel, the IPC coupling can be modeled computationally. This method allows for simultaneous knowledge of the intrinsic parameters of the image scene, the result of applying a constant IPC, and the result of a signal dependent IPC. In the age of sub-pixel precision in astronomy these effects must be properly understood and accounted for in order for the data to accurately represent the object of observation. Implementation of this method is done through python scripted processing of images. The introduction of IPC into simulated frames is accomplished through convolution of the image with a blur kernel whose parameters are themselves locally defined functions of the image. These techniques can be used to enhance the data processing pipeline for NIRcam.

Relativistic stars in vector-tensor theories

NASA Astrophysics Data System (ADS)

Kase, Ryotaro; Minamitsuji, Masato; Tsujikawa, Shinji

2018-04-01

We study relativistic star solutions in second-order generalized Proca theories characterized by a U (1 )-breaking vector field with derivative couplings. In the models with cubic and quartic derivative coupling, the mass and radius of stars become larger than those in general relativity for negative derivative coupling constants. This phenomenon is mostly attributed to the increase of star radius induced by a slower decrease of the matter pressure compared to general relativity. There is a tendency that the relativistic star with a smaller mass is not gravitationally bound for a low central density and hence is dynamically unstable, but that with a larger mass is gravitationally bound. On the other hand, we show that the intrinsic vector-mode couplings give rise to general relativistic solutions with a trivial field profile, so the mass and radius are not modified from those in general relativity.

Predicting elastic properties of β-HMX from first-principles calculations.

PubMed

Peng, Qing; Rahul; Wang, Guangyu; Liu, Gui-Rong; Grimme, Stefan; De, Suvranu

2015-05-07

We investigate the performance of van der Waals (vdW) functions in predicting the elastic constants of β cyclotetramethylene tetranitramine (HMX) energetic molecular crystals using density functional theory (DFT) calculations. We confirm that the accuracy of the elastic constants is significantly improved using the vdW corrections with environment-dependent C6 together with PBE and revised PBE exchange-correlation functionals. The elastic constants obtained using PBE-D3(0) calculations yield the most accurate mechanical response of β-HMX when compared with experimental stress-strain data. Our results suggest that PBE-D3 calculations are reliable in predicting the elastic constants of this material.

Biofuel combustion. Energetics and kinetics of hydrogen abstraction from carbon-1 in n-butanol by the hydroperoxyl radical calculated by coupled cluster and density functional theories and multistructural variational transition-state theory with multidimensional tunneling.

PubMed

Alecu, I M; Zheng, Jingjing; Papajak, Ewa; Yu, Tao; Truhlar, Donald G

2012-12-20

Multistructural canonical variational transition-state theory with small-curvature multidimensional tunneling (MS-CVT/SCT) is employed to calculate thermal rate constants for hydrogen-atom abstraction from carbon-1 of n-butanol by the hydroperoxyl radical over the temperature range 250-2000 K. The M08-SO hybrid meta-GGA density functional was validated against CCSD(T)-F12a explicitly correlated wave function calculations with the jul-cc-pVTZ basis set. It was then used to compute the properties of all stationary points and the energies and Hessians of a few nonstationary points along the reaction path, which were then used to generate a potential energy surface by the multiconfiguration Shepard interpolation (MCSI) method. The internal rotations in the transition state for this reaction (like those in the reactant alcohol) are strongly coupled to each other and generate multiple stable conformations, which make important contributions to the partition functions. It is shown that neglecting to account for the multiple-structure effects and torsional potential anharmonicity effects that arise from the torsional modes would lead to order-of-magnitude errors in the calculated rate constants at temperatures of interest in combustion.

High-energy side-peak emission of exciton-polariton condensates in high density regime

PubMed Central

Horikiri, Tomoyuki; Yamaguchi, Makoto; Kamide, Kenji; Matsuo, Yasuhiro; Byrnes, Tim; Ishida, Natsuko; Löffler, Andreas; Höfling, Sven; Shikano, Yutaka; Ogawa, Tetsuo; Forchel, Alfred; Yamamoto, Yoshihisa

2016-01-01

In a standard semiconductor laser, electrons and holes recombine via stimulated emission to emit coherent light, in a process that is far from thermal equilibrium. Exciton-polariton condensates–sharing the same basic device structure as a semiconductor laser, consisting of quantum wells coupled to a microcavity–have been investigated primarily at densities far below the Mott density for signatures of Bose-Einstein condensation. At high densities approaching the Mott density, exciton-polariton condensates are generally thought to revert to a standard semiconductor laser, with the loss of strong coupling. Here, we report the observation of a photoluminescence sideband at high densities that cannot be accounted for by conventional semiconductor lasing. This also differs from an upper-polariton peak by the observation of the excitation power dependence in the peak-energy separation. Our interpretation as a persistent coherent electron-hole-photon coupling captures several features of this sideband, although a complete understanding of the experimental data is lacking. A full understanding of the observations should lead to a development in non-equilibrium many-body physics. PMID:27193700

General expressions for the coupling coefficient, quality and filling factors for a cavity with an insert using energy coupled mode theory.

PubMed

Elnaggar, Sameh Y; Tervo, Richard; Mattar, Saba M

2014-05-01

A cavity (CV) with a dielectric resonator (DR) insert forms an excellent probe for the use in electron paramagnetic resonance (EPR) spectrometers. The probe's coupling coefficient, κ, the quality factor, Q, and the filling factor, η are vital in assessing the EPR spectrometer's performance. Coupled mode theory (CMT) is used to derive general expressions for these parameters. For large permittivity the dominating factor in κ is the ratio of the DR and CV cross sectional areas rather than the dielectric constant. Thus in some cases, resonators with low dielectric constant can couple much stronger with the cavity than do resonators with a high dielectric constant. When the DR and CV frequencies are degenerate, the coupled η is the average of the two uncoupled ones. In practical EPR probes the coupled η is approximately half of that of the DR. The Q of the coupled system generally depends on the eigenvectors, uncoupled frequencies (ω1,ω2) and the individual quality factors (Q1,Q2). It is calculated for different probe configurations and found to agree with the corresponding HFSS® simulations. Provided there is a large difference between the Q1, Q2 pair and the frequencies of DR and CV are degenerate, Q is approximately equal to double the minimum of Q1 and Q2. In general, the signal enhancement ratio, Iwithinsert/Iempty, is obtained from Q and η. For low loss DRs it only depends on η1/η2. However, when the DR has a low Q, the uncoupled Qs are also needed. In EPR spectroscopy it is desirable to excite only a single mode. The separation between the modes, Φ, is calculated as a function of κ and Q. It is found to be significantly greater than five times the average bandwidth. Thus for practical probes, it is possible to excite one of the coupled modes without exciting the other. The CMT expressions derived in this article are quite general and are in excellent agreement with the lumped circuit approach and finite numerical simulations. Hence they can also be applied to a loop-gap resonator in a cavity. For the design effective EPR probes, one needs to consider the κ, Q and η parameters. Copyright © 2014 Elsevier Inc. All rights reserved.

General expressions for the coupling coefficient, quality and filling factors for a cavity with an insert using energy coupled mode theory

NASA Astrophysics Data System (ADS)

Elnaggar, Sameh Y.; Tervo, Richard; Mattar, Saba M.

2014-05-01

A cavity (CV) with a dielectric resonator (DR) insert forms an excellent probe for the use in electron paramagnetic resonance (EPR) spectrometers. The probe’s coupling coefficient, κ, the quality factor, Q, and the filling factor, η are vital in assessing the EPR spectrometer’s performance. Coupled mode theory (CMT) is used to derive general expressions for these parameters. For large permittivity the dominating factor in κ is the ratio of the DR and CV cross sectional areas rather than the dielectric constant. Thus in some cases, resonators with low dielectric constant can couple much stronger with the cavity than do resonators with a high dielectric constant. When the DR and CV frequencies are degenerate, the coupled η is the average of the two uncoupled ones. In practical EPR probes the coupled η is approximately half of that of the DR. The Q of the coupled system generally depends on the eigenvectors, uncoupled frequencies (ω1, ω2) and the individual quality factors (Q1, Q2). It is calculated for different probe configurations and found to agree with the corresponding HFSS® simulations. Provided there is a large difference between the Q1, Q2 pair and the frequencies of DR and CV are degenerate, Q is approximately equal to double the minimum of Q1 and Q2. In general, the signal enhancement ratio, I/Iempty, is obtained from Q and η. For low loss DRs it only depends on η1/η2. However, when the DR has a low Q, the uncoupled Qs are also needed. In EPR spectroscopy it is desirable to excite only a single mode. The separation between the modes, Φ, is calculated as a function of κ and Q. It is found to be significantly greater than five times the average bandwidth. Thus for practical probes, it is possible to excite one of the coupled modes without exciting the other. The CMT expressions derived in this article are quite general and are in excellent agreement with the lumped circuit approach and finite numerical simulations. Hence they can also be applied to a loop-gap resonator in a cavity. For the design effective EPR probes, one needs to consider the κ, Q and η parameters.

Dimensionality of nanoscale TiO 2 determines the mechanism of photoinduced electron injection from a CdSe nanoparticle

DOE PAGES

Tafen, De Nyago; Long, Run; Prezhdo, Oleg V.

2014-03-10

Assumptions about electron transfer (ET) mechanisms guide design of catalytic, photovoltaic, and electronic systems. We demonstrate that the mechanism of ET from a CdSe quantum dot (QD) into nanoscale TiO 2 depends on TiO 2 dimensionality. The injection into a TiO 2 QD is adiabatic due to strong donor–acceptor coupling, arising from unsaturated chemical bonds on the QD surface, and low density of acceptor states. In contrast, the injection into a TiO 2 nanobelt (NB) is nonadiabatic, because the state density is high, the donor–acceptor coupling is weak, and multiple phonons accommodate changes in the electronic energy. The CdSe adsorbantmore » breaks symmetry of delocalized TiO 2 NB states, relaxing coupling selection rules, and generating more ET channels. Both mechanisms can give efficient ultrafast injection. Furthermore, the dependence on system properties is very different for the two mechanisms, demonstrating that the fundamental principles leading to efficient charge separation depend strongly on the type of nanoscale material.« less

Dimensionality of nanoscale TiO 2 determines the mechanism of photoinduced electron injection from a CdSe nanoparticle

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

Tafen, De Nyago; Long, Run; Prezhdo, Oleg V.

Assumptions about electron transfer (ET) mechanisms guide design of catalytic, photovoltaic, and electronic systems. We demonstrate that the mechanism of ET from a CdSe quantum dot (QD) into nanoscale TiO 2 depends on TiO 2 dimensionality. The injection into a TiO 2 QD is adiabatic due to strong donor–acceptor coupling, arising from unsaturated chemical bonds on the QD surface, and low density of acceptor states. In contrast, the injection into a TiO 2 nanobelt (NB) is nonadiabatic, because the state density is high, the donor–acceptor coupling is weak, and multiple phonons accommodate changes in the electronic energy. The CdSe adsorbantmore » breaks symmetry of delocalized TiO 2 NB states, relaxing coupling selection rules, and generating more ET channels. Both mechanisms can give efficient ultrafast injection. Furthermore, the dependence on system properties is very different for the two mechanisms, demonstrating that the fundamental principles leading to efficient charge separation depend strongly on the type of nanoscale material.« less

Prey and predator emigration responses in the acarine system Tetranychus urticae-Phytoseiulus persimilis.

PubMed

Bernstein, C

1984-01-01

Some of the processes that influence the emigration of prey and predatory mites from bean plants were investigated experimentally. The emigration of the prey depends on the damage they cause to the plants and on predator density. The predator's emigration rate is a decreasing function of prey density, and does not change (or it slightly decreases) when prey and predator numbers are increased maintaining the same prey/predator ratio. The probability of emigration of the predators is independent of their own density when prey are absent and density dependent when prey density is kep constant. Forty three per cent of the variability in the predator's instantaneous rate of emigration in the different experiments is accounted for by a two parameter negative exponential function of capture rate (number of prey eaten per predator and per unit of time).

Stochastic seasonality and nonlinear density-dependent factors regulate population size in an African rodent

USGS Publications Warehouse

Leirs, H.; Stenseth, N.C.; Nichols, J.D.; Hines, J.E.; Verhagen, R.; Verheyen, W.

1997-01-01

Ecology has long been troubled by the controversy over how populations are regulated. Some ecologists focus on the role of environmental effects, whereas others argue that density-dependent feedback mechanisms are central. The relative importance of both processes is still hotly debated, but clear examples of both processes acting in the same population are rare. Keyfactor analysis (regression of population changes on possible causal factors) and time-series analysis are often used to investigate the presence of density dependence, but such approaches may be biased and provide no information on actual demographic rates. Here we report on both density-dependent and density-independent effects in a murid rodent pest species, the multimammate rat Mastomys natalensis (Smith, 1834), using statistical capture-recapture models. Both effects occur simultaneously, but we also demonstrate that they do not affect all demographic rates in the same way. We have incorporated the obtained estimates of demographic rates in a population dynamics model and show that the observed dynamics are affected by stabilizing nonlinear density-dependent components coupled with strong deterministic and stochastic seasonal components.

Optophononics with Coupled Quantum Dots

DTIC Science & Technology

2014-02-18

polarons’ applicability as an amplifier of the visibility of weakest tunnel coupling channels. This observation via destructive interference proves the...exhibit weak electric field dependence . The |iXnS states exhibit much larger electric field dependence owing to the greater spatial separation of the...gate voltage, Dph¼pr0t2 is the phonon-assisted tunnelling broadening, r0 is the phonon density of states, qFano ¼ niXt=ðnDphÞ is the Fano factor; oph,0

Presynaptic Active Zone Density during Development and Synaptic Plasticity.

PubMed

Clarke, Gwenaëlle L; Chen, Jie; Nishimune, Hiroshi

2012-01-01

Neural circuits transmit information through synapses, and the efficiency of synaptic transmission is closely related to the density of presynaptic active zones, where synaptic vesicles are released. The goal of this review is to highlight recent insights into the molecular mechanisms that control the number of active zones per presynaptic terminal (active zone density) during developmental and stimulus-dependent changes in synaptic efficacy. At the neuromuscular junctions (NMJs), the active zone density is preserved across species, remains constant during development, and is the same between synapses with different activities. However, the NMJ active zones are not always stable, as exemplified by the change in active zone density during acute experimental manipulation or as a result of aging. Therefore, a mechanism must exist to maintain its density. In the central nervous system (CNS), active zones have restricted maximal size, exist in multiple numbers in larger presynaptic terminals, and maintain a constant density during development. These findings suggest that active zone density in the CNS is also controlled. However, in contrast to the NMJ, active zone density in the CNS can also be increased, as observed in hippocampal synapses in response to synaptic plasticity. Although the numbers of known active zone proteins and protein interactions have increased, less is known about the mechanism that controls the number or spacing of active zones. The following molecules are known to control active zone density and will be discussed herein: extracellular matrix laminins and voltage-dependent calcium channels, amyloid precursor proteins, the small GTPase Rab3, an endocytosis mechanism including synaptojanin, cytoskeleton protein spectrins and β-adducin, and a presynaptic web including spectrins. The molecular mechanisms that organize the active zone density are just beginning to be elucidated.

Presynaptic Active Zone Density during Development and Synaptic Plasticity

PubMed Central

Clarke, Gwenaëlle L.; Chen, Jie; Nishimune, Hiroshi

2012-01-01

Neural circuits transmit information through synapses, and the efficiency of synaptic transmission is closely related to the density of presynaptic active zones, where synaptic vesicles are released. The goal of this review is to highlight recent insights into the molecular mechanisms that control the number of active zones per presynaptic terminal (active zone density) during developmental and stimulus-dependent changes in synaptic efficacy. At the neuromuscular junctions (NMJs), the active zone density is preserved across species, remains constant during development, and is the same between synapses with different activities. However, the NMJ active zones are not always stable, as exemplified by the change in active zone density during acute experimental manipulation or as a result of aging. Therefore, a mechanism must exist to maintain its density. In the central nervous system (CNS), active zones have restricted maximal size, exist in multiple numbers in larger presynaptic terminals, and maintain a constant density during development. These findings suggest that active zone density in the CNS is also controlled. However, in contrast to the NMJ, active zone density in the CNS can also be increased, as observed in hippocampal synapses in response to synaptic plasticity. Although the numbers of known active zone proteins and protein interactions have increased, less is known about the mechanism that controls the number or spacing of active zones. The following molecules are known to control active zone density and will be discussed herein: extracellular matrix laminins and voltage-dependent calcium channels, amyloid precursor proteins, the small GTPase Rab3, an endocytosis mechanism including synaptojanin, cytoskeleton protein spectrins and β-adducin, and a presynaptic web including spectrins. The molecular mechanisms that organize the active zone density are just beginning to be elucidated. PMID:22438837

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

Dutta, S.; Saha, J. K.; Chandra, R.

The Rayleigh-Ritz variational technique with a Hylleraas basis set is being tested for the first time to estimate the structural modifications of a lithium atom embedded in a weakly coupled plasma environment. The Debye-Huckel potential is used to mimic the weakly coupled plasma environment. The wave functions for both the helium-like lithium ion and the lithium atom are expanded in the explicitly correlated Hylleraas type basis set which fully takes care of the electron-electron correlation effect. Due to the continuum lowering under plasma environment, the ionization potential of the system gradually decreases leading to the destabilization of the atom. Themore » excited states destabilize at a lower value of the plasma density. The estimated ionization potential agrees fairly well with the few available theoretical estimates. The variation of one and two particle moments, dielectric susceptibility and magnetic shielding constant, with respect to plasma density is also been discussed in detail.« less

Experimental Study of the Exciton Gas-Liquid Transition in Coupled Quantum Wells.

PubMed

Misra, Subhradeep; Stern, Michael; Joshua, Arjun; Umansky, Vladimir; Bar-Joseph, Israel

2018-01-26

We study the exciton gas-liquid transition in GaAs/AlGaAs coupled quantum wells. Below a critical temperature, T_{C}=4.8  K, and above a threshold laser power density the system undergoes a phase transition into a liquid state. We determine the density-temperature phase diagram over the temperature range 0.1-4.8 K. We find that the latent heat increases linearly with temperature at T≲1.1  K, similarly to a Bose-Einstein condensate transition, and becomes constant at 1.1≲T<4.8  K. Resonant Rayleigh scattering measurements reveal that the disorder in the sample is strongly suppressed and the diffusion coefficient sharply increases with decreasing temperature at T

Experimental Study of the Exciton Gas-Liquid Transition in Coupled Quantum Wells

NASA Astrophysics Data System (ADS)

Misra, Subhradeep; Stern, Michael; Joshua, Arjun; Umansky, Vladimir; Bar-Joseph, Israel

2018-01-01

We study the exciton gas-liquid transition in GaAs /AlGaAs coupled quantum wells. Below a critical temperature, TC=4.8 K , and above a threshold laser power density the system undergoes a phase transition into a liquid state. We determine the density-temperature phase diagram over the temperature range 0.1-4.8 K. We find that the latent heat increases linearly with temperature at T ≲1.1 K , similarly to a Bose-Einstein condensate transition, and becomes constant at 1.1 ≲T <4.8 K . Resonant Rayleigh scattering measurements reveal that the disorder in the sample is strongly suppressed and the diffusion coefficient sharply increases with decreasing temperature at T

Volatility dependence of Henry's law constants of condensable organics: Application to estimate depositional loss of secondary organic aerosols

NASA Astrophysics Data System (ADS)

Hodzic, A.; Aumont, B.; Knote, C.; Lee-Taylor, J.; Madronich, S.; Tyndall, G.

2014-07-01

The water solubility of oxidation intermediates of volatile organic compounds that can condense to form secondary organic aerosol (SOA) is largely unconstrained in current chemistry-climate models. We apply the Generator of Explicit Chemistry and Kinetics of Organics in the Atmosphere to calculate Henry's law constants for these intermediate species. Results show a strong negative correlation between Henry's law constants and saturation vapor pressures. Details depend on precursor species, extent of photochemical processing, and NOx levels. Henry's law constants as a function of volatility are made available over a wide range of vapor pressures for use in 3-D models. In an application using the Weather Research and Forecasting model coupled with Chemistry (WRF-Chem) over the U.S. in summer, we find that dry (and wet) deposition of condensable organic vapors leads to major reductions in SOA, decreasing surface concentrations by ~50% (10%) for biogenic and ~40% (6%) for short chain anthropogenic precursors under the considered volatility conditions.

Asymptotic safety of higher derivative quantum gravity non-minimally coupled with a matter system

NASA Astrophysics Data System (ADS)

Hamada, Yuta; Yamada, Masatoshi

2017-08-01

We study asymptotic safety of models of the higher derivative quantum gravity with and without matter. The beta functions are derived by utilizing the functional renormalization group, and non-trivial fixed points are found. It turns out that all couplings in gravity sector, namely the cosmological constant, the Newton constant, and the R 2 and R μν 2 coupling constants, are relevant in case of higher derivative pure gravity. For the Higgs-Yukawa model non-minimal coupled with higher derivative gravity, we find a stable fixed point at which the scalar-quartic and the Yukawa coupling constants become relevant. The relevant Yukawa coupling is crucial to realize the finite value of the Yukawa coupling constants in the standard model.

A generalized population dynamics model for reproductive interference with absolute density dependence.

PubMed

Kyogoku, Daisuke; Sota, Teiji

2017-05-17

Interspecific mating interactions, or reproductive interference, can affect population dynamics, species distribution and abundance. Previous population dynamics models have assumed that the impact of frequency-dependent reproductive interference depends on the relative abundances of species. However, this assumption could be an oversimplification inappropriate for making quantitative predictions. Therefore, a more general model to forecast population dynamics in the presence of reproductive interference is required. Here we developed a population dynamics model to describe the absolute density dependence of reproductive interference, which appears likely when encounter rate between individuals is important. Our model (i) can produce diverse shapes of isoclines depending on parameter values and (ii) predicts weaker reproductive interference when absolute density is low. These novel characteristics can create conditions where coexistence is stable and independent from the initial conditions. We assessed the utility of our model in an empirical study using an experimental pair of seed beetle species, Callosobruchus maculatus and Callosobruchus chinensis. Reproductive interference became stronger with increasing total beetle density even when the frequencies of the two species were kept constant. Our model described the effects of absolute density and showed a better fit to the empirical data than the existing model overall.

Microwave Spectra of the Two Conformers of PROPENE-3-{d}_1 and a Semiexperimental Equilibrium Structure of Propene

NASA Astrophysics Data System (ADS)

Craig, Norman C.; Demaison, J.; Rudolph, Heinz Dieter; Gurusinghe, Ranil M.; Tubergen, Michael; Coudert, L. H.; Szalay, Peter; Császár, Attila

2017-06-01

FT microwave spectra have been observed and analyzed for the S (in-plane) and A (out-of-plane) conformers of propene-3-{d}_1 in the 10-22 GHz region. Both conformers display splittings due to deuterium quadrupole coupling; for the latter one only, a 19 MHz splitting due to internal rotation of the partially deuterated methyl group has been observed. In addition to rotational constants, the analysis yielded quadrupole coupling constants and parameters describing the tunneling splitting and its rotational dependence. Improved rotational constants for parent propene and the three ^{13}C_1 species are recently available. Use of vibration-rotation interaction constants computed at the MP2(FC)/cc-pVTZ level gave equilibrium rotational constants for these six species and for fourteen more deuterium isotopologues with diminished accuracy from early literature data. A semiexperimental equilibrium structure, r_e^{SE}, has been determined for propene by fitting fourteen structural parameters to the equilibrium rotational constants. The new r_e^{SE} structure compares well with an ab initio equilibrium structure computed with the all-electron CCSD(T)/cc-pV(Q,T)Z model and with a structure obtained using the mixed regression method with predicates and equilibrium rotational constants. N. C. Craig, P. Groner, A. R. Conrad, R. Gurusinghe, M. J. Tubergen J. Mol. Spectrosc. 248, 1-6 (2016).

Scalar-tensor theory of gravitation with negative coupling constant

NASA Technical Reports Server (NTRS)

Smalley, L. L.; Eby, P. B.

1976-01-01

The possibility of a Brans-Dicke scalar-tensor gravitation theory with a negative coupling constant is considered. The admissibility of a negative-coupling theory is investigated, and a simplified cosmological solution is obtained which allows a negative derivative of the gravitation constant. It is concluded that a Brans-Dicke theory with a negative coupling constant can be a viable alternative to general relativity and that a large negative value for the coupling constant seems to bring the original scalar-tensor theory into close agreement with perihelion-precession results in view of recent observations of small solar oblateness.

Three-dimensional fully-coupled electrical and thermal transport model of dynamic switching in oxide memristors

DOE PAGES

Gao, Xujiao; Mamaluy, Denis; Mickel, Patrick R.; ...

2015-09-08

In this paper, we present a fully-coupled electrical and thermal transport model for oxide memristors that solves simultaneously the time-dependent continuity equations for all relevant carriers, together with the time-dependent heat equation including Joule heating sources. The model captures all the important processes that drive memristive switching and is applicable to simulate switching behavior in a wide range of oxide memristors. The model is applied to simulate the ON switching in a 3D filamentary TaOx memristor. Simulation results show that, for uniform vacancy density in the OFF state, vacancies fill in the conduction filament till saturation, and then fill outmore » a gap formed in the Ta electrode during ON switching; furthermore, ON-switching time strongly depends on applied voltage and the ON-to-OFF current ratio is sensitive to the filament vacancy density in the OFF state.« less

Surface-peaked medium effects in the interaction of nucleons with finite nuclei

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

Aguayo, F. J.; Arellano, H. F.

We investigate the asymptotic separation of the optical model potential for nucleon-nucleus scattering in momentum space, where the potential is split into a medium-independent term and another depending exclusively on the gradient of the density-dependent g matrix. This decomposition confines the medium sensitivity of the nucleon-nucleus coupling to the surface of the nucleus. We examine this feature in the context of proton-nucleus scattering at beam energies between 30 and 100 MeV and find that the pn coupling accounts for most of this sensitivity. Additionally, based on this general structure of the optical potential we are able to treat both, themore » medium dependence of the effective interaction and the full mixed density as described by single-particle shell models. The calculated scattering observables agree within 10% with those obtained by Arellano, Brieva, and Love in their momentum-space g-folding approach.« less

Perturbation theory corrections to the two-particle reduced density matrix variational method.

PubMed

Juhasz, Tamas; Mazziotti, David A

2004-07-15

In the variational 2-particle-reduced-density-matrix (2-RDM) method, the ground-state energy is minimized with respect to the 2-particle reduced density matrix, constrained by N-representability conditions. Consider the N-electron Hamiltonian H(lambda) as a function of the parameter lambda where we recover the Fock Hamiltonian at lambda=0 and we recover the fully correlated Hamiltonian at lambda=1. We explore using the accuracy of perturbation theory at small lambda to correct the 2-RDM variational energies at lambda=1 where the Hamiltonian represents correlated atoms and molecules. A key assumption in the correction is that the 2-RDM method will capture a fairly constant percentage of the correlation energy for lambda in (0,1] because the nonperturbative 2-RDM approach depends more significantly upon the nature rather than the strength of the two-body Hamiltonian interaction. For a variety of molecules we observe that this correction improves the 2-RDM energies in the equilibrium bonding region, while the 2-RDM energies at stretched or nearly dissociated geometries, already highly accurate, are not significantly changed. At equilibrium geometries the corrected 2-RDM energies are similar in accuracy to those from coupled-cluster singles and doubles (CCSD), but at nonequilibrium geometries the 2-RDM energies are often dramatically more accurate as shown in the bond stretching and dissociation data for water and nitrogen. (c) 2004 American Institute of Physics.

Stokes-Einstein relation for pure simple fluids.

PubMed

Cappelezzo, M; Capellari, C A; Pezzin, S H; Coelho, L A F

2007-06-14

The authors employed the equilibrium molecular dynamics technique to calculate the self-diffusion coefficient and the shear viscosity for simple fluids that obey the Lennard-Jones 6-12 potential in order to investigate the validity of the Stokes-Einstein (SE) relation for pure simple fluids. They performed calculations in a broad range of density and temperature in order to test the SE relation. The main goal of this work is to exactly calculate the constant, here denominated by alpha, present in the SE relation. Also, a modified SE relation where a fluid density is raised to a power in the usual expression is compared to the classical expression. According to the authors' simulations slip boundary conditions (alpha=4) can be satisfied in some state points. An intermediate value of alpha=5 was found in some regions of the phase diagram confirming the mode coupling theory. In addition depending on the phase diagram point and the definition of hydrodynamics radius, stick boundary condition (alpha=6) can be reproduced. The authors investigated the role of the hydrodynamic radius in the SE relation using three different definitions. The authors also present calculations for alpha in a hard-sphere system showing that the slip boundary conditions hold at very high density. They discuss possible explanations for their results and the role of the hydrodynamic radius for different definitions in the SE relation.

Influence of silane coupling agent on microstructure and properties of CCTO-P(VDF-CTFE) composites

NASA Astrophysics Data System (ADS)

Tong, Yang; Zhang, Lin; Bass, Patrick; Rolin, Terry D.; Cheng, Z.-Y.

Influence of the coupling agent on microstructure and dielectric properties of ceramic-polymer composites is systematically studied using CaCu3Ti4O12 (CCTO) as the filler, trichloro-(1H,1H,2H,2H-perfluorooctyl)-silane (Cl3-silane) as coupling agent, and P(VDF-CTFE) 88/12mol.% copolymer as the matrix. It is demonstrated that Cl3-silane molecules can be attached onto CCTO surface using a simple process. The experimental results show that coating CCTO with Cl3-silane can improve the microstructure uniformity of the composites due to the good wettability between Cl3-silane and P(VDF-CTFE), which also significantly improves the electric breakdown field of the composites. It is found that the composites using CCTO coated with 1.0wt.% Cl3-silane exhibit a higher dielectric constant with a higher electric breakdown field. For the composites with 15vol.% CCTO that is coated with 1.0wt.% Cl3-silane, an electric breakdown field of more than 240MV/m is obtained with an energy density of more than 4.5J/cm3. It is also experimentally found that the dielectric constant can be used to easily identify the optimized content of coupling agent.

High current densities enable exoelectrogens to outcompete aerobic heterotrophs for substrate.

PubMed

Ren, Lijiao; Zhang, Xiaoyuan; He, Weihua; Logan, Bruce E

2014-11-01

In mixed-culture microbial fuel cells (MFCs), exoelectrogens and other microorganisms compete for substrate. It has previously been assumed that substrate losses to other terminal electron acceptors over a fed-batch cycle, such as dissolved oxygen, are constant. However, a constant rate of substrate loss would only explain small increases in coulombic efficiencies (CEs, the fraction of substrate recovered as electrical current) with shorter cycle times, but not the large increases in CE that are usually observed with higher current densities and reduced cycle times. To better understand changes in CEs, COD concentrations were measured over time in fed-batch, single-chamber, air-cathode MFCs at different current densities (external resistances). COD degradation rates were all found to be first-order with respect to COD concentration, even under open circuit conditions with no current generation (first-order rate constant of 0.14 ± 0.01 h(-1) ). The rate of COD removal increased when there was current generation, with the highest rate constant (0.33 ± 0.02 h(-1) ) obtained at the lowest external resistance (100 Ω). Therefore, as the substrate concentration was reduced more quickly due to current generation, the rate of loss of substrate to non-exoelectrogens decreased due to this first-order substrate-concentration dependence. As a result, coulombic efficiencies rapidly increased due to decreased, and not constant, removal rates of substrate by non-exoelectrogens. These results show that higher current densities (lower resistances) redirect a greater percentage of substrate into current generation, enabling large increase in CEs with increased current densities. Biotechnol. Bioeng. 2014;111: 2163-2169. © 2014 Wiley Periodicals, Inc. © 2014 Wiley Periodicals, Inc.

Boundary versus bulk behavior of time-dependent correlation functions in one-dimensional quantum systems

NASA Astrophysics Data System (ADS)

Eliëns, I. S.; Ramos, F. B.; Xavier, J. C.; Pereira, R. G.

2016-05-01

We study the influence of reflective boundaries on time-dependent responses of one-dimensional quantum fluids at zero temperature beyond the low-energy approximation. Our analysis is based on an extension of effective mobile impurity models for nonlinear Luttinger liquids to the case of open boundary conditions. For integrable models, we show that boundary autocorrelations oscillate as a function of time with the same frequency as the corresponding bulk autocorrelations. This frequency can be identified as the band edge of elementary excitations. The amplitude of the oscillations decays as a power law with distinct exponents at the boundary and in the bulk, but boundary and bulk exponents are determined by the same coupling constant in the mobile impurity model. For nonintegrable models, we argue that the power-law decay of the oscillations is generic for autocorrelations in the bulk, but turns into an exponential decay at the boundary. Moreover, there is in general a nonuniversal shift of the boundary frequency in comparison with the band edge of bulk excitations. The predictions of our effective field theory are compared with numerical results obtained by time-dependent density matrix renormalization group (tDMRG) for both integrable and nonintegrable critical spin-S chains with S =1 /2 , 1, and 3 /2 .

Characterization of the Hole Transport and Electrical Properties in the Small-Molecule Organic Semiconductors

NASA Astrophysics Data System (ADS)

Wang, L. G.; Zhu, J. J.; Liu, X. L.; Cheng, L. F.

2017-10-01

In this paper, we investigate the hole transport and electrical properties in a small-molecule organic material N, N'-bis(1-naphthyl)- N, N'-diphenyl-1,1'-biphenyl-4,4'-diamine (NPB), which is frequently used in organic light-emitting diodes. It is shown that the thickness-dependent current density versus voltage ( J- V) characteristics of sandwich-type NPB-based hole-only devices cannot be described well using the conventional mobility model without carrier density or electric field dependence. However, a consistent and excellent description of the thickness-dependent and temperature-dependent J- V characteristics of NPB hole-only devices can be obtained with a single set of parameters by using our recently introduced improved model that take into account the temperature, carrier density, and electric field dependence of the mobility. For the small-molecule organic semiconductor studied, we find that the width of the Gaussian distribution of density of states σ and the lattice constant a are similar to the values reported for conjugated polymers. Furthermore, we show that the boundary carrier density has an important effect on the J- V characteristics. Both the maximum of carrier density and the minimum of electric field appear near the interface of NPB hole-only devices.

Thermal transport across metal silicide-silicon interfaces: First-principles calculations and Green's function transport simulations

NASA Astrophysics Data System (ADS)

Sadasivam, Sridhar; Ye, Ning; Feser, Joseph P.; Charles, James; Miao, Kai; Kubis, Tillmann; Fisher, Timothy S.

2017-02-01

Heat transfer across metal-semiconductor interfaces involves multiple fundamental transport mechanisms such as elastic and inelastic phonon scattering, and electron-phonon coupling within the metal and across the interface. The relative contributions of these different transport mechanisms to the interface conductance remains unclear in the current literature. In this work, we use a combination of first-principles calculations under the density functional theory framework and heat transport simulations using the atomistic Green's function (AGF) method to quantitatively predict the contribution of the different scattering mechanisms to the thermal interface conductance of epitaxial CoSi2-Si interfaces. An important development in the present work is the direct computation of interfacial bonding from density functional perturbation theory (DFPT) and hence the avoidance of commonly used "mixing rules" to obtain the cross-interface force constants from bulk material force constants. Another important algorithmic development is the integration of the recursive Green's function (RGF) method with Büttiker probe scattering that enables computationally efficient simulations of inelastic phonon scattering and its contribution to the thermal interface conductance. First-principles calculations of electron-phonon coupling reveal that cross-interface energy transfer between metal electrons and atomic vibrations in the semiconductor is mediated by delocalized acoustic phonon modes that extend on both sides of the interface, and phonon modes that are localized inside the semiconductor region of the interface exhibit negligible coupling with electrons in the metal. We also provide a direct comparison between simulation predictions and experimental measurements of thermal interface conductance of epitaxial CoSi2-Si interfaces using the time-domain thermoreflectance technique. Importantly, the experimental results, performed across a wide temperature range, only agree well with predictions that include all transport processes: elastic and inelastic phonon scattering, electron-phonon coupling in the metal, and electron-phonon coupling across the interface.

Constant-concentration boundary condition: Lessons from the HYDROCOIN variable-density groundwater benchmark problem

USGS Publications Warehouse

Konikow, Leonard F.; Sanford, W.E.; Campbell, P.J.

1997-01-01

In a solute-transport model, if a constant-concentration boundary condition is applied at a node in an active flow field, a solute flux can occur by both advective and dispersive processes. The potential for advective release is demonstrated by reexamining the Hydrologic Code Intercomparison (HYDROCOIN) project case 5 problem, which represents a salt dome overlain by a shallow groundwater system. The resulting flow field includes significant salinity and fluid density variations. Several independent teams simulated this problem using finite difference or finite element numerical models. We applied a method-of-characteristics model (MOCDENSE). The previous numerical implementations by HYDROCOIN teams of a constant-concentration boundary to represent salt release by lateral dispersion only (as stipulated in the original problem definition) was flawed because this boundary condition allows the release of salt into the flow field by both dispersion and advection. When the constant-concentration boundary is modified to allow salt release by dispersion only, significantly less salt is released into the flow field. The calculated brine distribution for case 5 depends very little on which numerical model is used, as long as the selected model is solving the proper equations. Instead, the accuracy of the solution depends strongly on the proper conceptualization of the problem, including the detailed design of the constant-concentration boundary condition. The importance and sensitivity to the manner of specification of this boundary does not appear to have been recognized previously in the analysis of this problem.

Transient nutation electron spin resonance spectroscopy on spin-correlated radical pairs: A theoretical analysis on hyperfine-induced nuclear modulations

NASA Astrophysics Data System (ADS)

Weber, Stefan; Kothe, Gerd; Norris, James R.

1997-04-01

The influence of anisotropic hyperfine interaction on transient nutation electron paramagnetic resonance (EPR) of light-induced spin-correlated radical pairs is studied theoretically using the density operator formalism. Analytical expressions for the time evolution of the transient EPR signal during selective microwave excitation of single transitions are derived for a model system comprised of a weakly coupled radical pair and one hyperfine-coupled nucleus with I=1/2. Zero-quantum electron coherence and single-quantum nuclear coherence are created as a result of the sudden light-induced generation of the radical pair state from a singlet-state precursor. Depending on the relative sizes of the nuclear Zeeman frequency and the secular and pseudo-secular parts of the hyperfine coupling, transitions between levels with different nuclear spin orientations are predicted to modulate the time-dependent EPR signal. These modulations are in addition to the well-known transient nutations and electron zero-quantum precessions. Our calculations provide insight into the mechanism of recent experimental observations of coherent nuclear modulations in the time-resolved EPR signals of doublets and radical pairs. Two distinct mechanisms of the modulations are presented for various microwave magnetic field strengths. The first modulation scheme arises from electron and nuclear coherences initiated by the laser excitation pulse and is "read out" by the weak microwave magnetic field. While the relative modulation depth of these oscillations with respect to the signal intensity is independent of the Rabi frequency, ω1, the frequencies of this coherence phenomenon are modulated by the effective microwave amplitude and determined by the nuclear Zeeman interaction and hyperfine coupling constants as well as the electron-electron spin exchange and dipolar interactions between the two radical pair halves. In a second mechanism the modulations are both created and detected by the microwave radiation. Here, the laser pulse merely defines the beginning of the microwave-induced coherent time evolution. This second mechanism appears the most consistent with current experimental observations.

Fourier-space combination of Planck and Herschel images

NASA Astrophysics Data System (ADS)

Abreu-Vicente, J.; Stutz, A.; Henning, Th.; Keto, E.; Ballesteros-Paredes, J.; Robitaille, T.

2017-08-01

Context. Herschel has revolutionized our ability to measure column densities (NH) and temperatures (T) of molecular clouds thanks to its far infrared multiwavelength coverage. However, the lack of a well defined background intensity level in the Herschel data limits the accuracy of the NH and T maps. Aims: We aim to provide a method that corrects the missing Herschel background intensity levels using the Planck model for foreground Galactic thermal dust emission. For the Herschel/PACS data, both the constant-offset as well as the spatial dependence of the missing background must be addressed. For the Herschel/SPIRE data, the constant-offset correction has already been applied to the archival data so we are primarily concerned with the spatial dependence, which is most important at 250 μm. Methods: We present a Fourier method that combines the publicly available Planck model on large angular scales with the Herschel images on smaller angular scales. Results: We have applied our method to two regions spanning a range of Galactic environments: Perseus and the Galactic plane region around l = 11deg (HiGal-11). We post-processed the combined dust continuum emission images to generate column density and temperature maps. We compared these to previously adopted constant-offset corrections. We find significant differences (≳20%) over significant ( 15%) areas of the maps, at low column densities (NH ≲ 1022 cm-2) and relatively high temperatures (T ≳ 20 K). We have also applied our method to synthetic observations of a simulated molecular cloud to validate our method. Conclusions: Our method successfully corrects the Herschel images, including both the constant-offset intensity level and the scale-dependent background variations measured by Planck. Our method improves the previous constant-offset corrections, which did not account for variations in the background emission levels. The image FITS files used in this paper are only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (http://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/604/A65

A BASIC Program for Use in Teaching Population Dynamics.

ERIC Educational Resources Information Center

Kidd, N. A. C.

1984-01-01

Describes an interactive simulation model which can be used to demonstrate population growth with discrete or overlapping populations and the effects of random, constant, or density-dependent mortality. The program listing (for Commodore PET 4032 microcomputer) is included. (Author/DH)

Current interactions from the one-form sector of nonlinear higher-spin equations

NASA Astrophysics Data System (ADS)

Gelfond, O. A.; Vasiliev, M. A.

2018-06-01

The form of higher-spin current interactions in the sector of one-forms is derived from the nonlinear higher-spin equations in AdS4. Quadratic corrections to higher-spin equations are shown to be independent of the phase of the parameter η = exp ⁡ iφ in the full nonlinear higher-spin equations. The current deformation resulting from the nonlinear higher-spin equations is represented in the canonical form with the minimal number of space-time derivatives. The non-zero spin-dependent coupling constants of the resulting currents are determined in terms of the higher-spin coupling constant η η bar . Our results confirm the conjecture that (anti-)self-dual nonlinear higher-spin equations result from the full system at (η = 0) η bar = 0.

Modeling and characterization of dielectrophoretically structured piezoelectric composites using piezoceramic particle inclusions with high aspect ratios

NASA Astrophysics Data System (ADS)

van den Ende, D. A.; Maier, R. A.; van Neer, P. L. M. J.; van der Zwaag, S.; Randall, C. A.; Groen, W. A.

2013-01-01

In this work, the piezoelectric properties at high electric fields of dielectrophoretically aligned PZT—polymer composites containing high aspect ratio particles (such as short fibers) are presented. Polarization and strain as a function of electric field are evaluated. The properties of the composites are compared to those of PZT-polymer composites with equiaxed particles, continuous PZT fiber-polymer composites, and bulk PZT ceramics. From high-field polarization and strain measurements, the effective field dependent permittivity and piezoelectric charge constant in the poling direction are determined for dielectrophoresis structured PZT-polymer composites, continuous PZT fiber-polymer composites, and bulk PZT ceramics. The changes in dielectric properties of the inclusions and the matrix at high fields influence the dielectric and piezoelectric properties of the composites. It is found that the permittivity and piezoelectric charge constants increase towards a maximum at an applied field of around 2.5-5 kV/mm. The electric field at which the maximum occurs depends on the aspect ratio and degree of alignment of the inclusions. Experimental values of d33 at low and high applied fields are compared to a model describing the composites as a continuous polymer matrix containing PZT particles of various aspect ratios arranged into chains. Thickness mode coupling factors were determined from measured impedance data using fitted equivalent circuit model simulations. The relatively high piezoelectric strain constants, voltage constants, and thickness coupling factors indicate that such aligned short fiber composites could be useful as flexible large area transducers.

A scenario for inflationary magnetogenesis without strong coupling problem

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

Tasinato, Gianmassimo; Institute of Cosmology and Gravitation, University of Portsmouth,Portsmouth, PO1 3FX

2015-03-23

Cosmological magnetic fields pervade the entire universe, from small to large scales. Since they apparently extend into the intergalactic medium, it is tantalizing to believe that they have a primordial origin, possibly being produced during inflation. However, finding consistent scenarios for inflationary magnetogenesis is a challenging theoretical problem. The requirements to avoid an excessive production of electromagnetic energy, and to avoid entering a strong coupling regime characterized by large values for the electromagnetic coupling constant, typically allow one to generate only a tiny amplitude of magnetic field during inflation. We propose a scenario for building gauge-invariant models of inflationary magnetogenesismore » potentially free from these issues. The idea is to derivatively couple a dynamical scalar, not necessarily the inflaton, to fermionic and electromagnetic fields during the inflationary era. Such couplings give additional freedom to control the time-dependence of the electromagnetic coupling constant during inflation. This fact allows us to find conditions to avoid the strong coupling problems that affect many of the existing models of magnetogenesis. We do not need to rely on a particular inflationary set-up for developing our scenario, that might be applied to different realizations of inflation. On the other hand, specific requirements have to be imposed on the dynamics of the scalar derivatively coupled to fermions and electromagnetism, that we are able to satisfy in an explicit realization of our proposal.« less

A scenario for inflationary magnetogenesis without strong coupling problem

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

Tasinato, Gianmassimo, E-mail: gianmassimo.tasinato@port.ac.uk

2015-03-01

Cosmological magnetic fields pervade the entire universe, from small to large scales. Since they apparently extend into the intergalactic medium, it is tantalizing to believe that they have a primordial origin, possibly being produced during inflation. However, finding consistent scenarios for inflationary magnetogenesis is a challenging theoretical problem. The requirements to avoid an excessive production of electromagnetic energy, and to avoid entering a strong coupling regime characterized by large values for the electromagnetic coupling constant, typically allow one to generate only a tiny amplitude of magnetic field during inflation. We propose a scenario for building gauge-invariant models of inflationary magnetogenesismore » potentially free from these issues. The idea is to derivatively couple a dynamical scalar, not necessarily the inflaton, to fermionic and electromagnetic fields during the inflationary era. Such couplings give additional freedom to control the time-dependence of the electromagnetic coupling constant during inflation. This fact allows us to find conditions to avoid the strong coupling problems that affect many of the existing models of magnetogenesis. We do not need to rely on a particular inflationary set-up for developing our scenario, that might be applied to different realizations of inflation. On the other hand, specific requirements have to be imposed on the dynamics of the scalar derivatively coupled to fermions and electromagnetism, that we are able to satisfy in an explicit realization of our proposal.« less

Noise-enhanced coupling between two oscillators with long-term plasticity

NASA Astrophysics Data System (ADS)

Lücken, Leonhard; Popovych, Oleksandr V.; Tass, Peter A.; Yanchuk, Serhiy

2016-03-01

Spike timing-dependent plasticity is a fundamental adaptation mechanism of the nervous system. It induces structural changes of synaptic connectivity by regulation of coupling strengths between individual cells depending on their spiking behavior. As a biophysical process its functioning is constantly subjected to natural fluctuations. We study theoretically the influence of noise on a microscopic level by considering only two coupled neurons. Adopting a phase description for the neurons we derive a two-dimensional system which describes the averaged dynamics of the coupling strengths. We show that a multistability of several coupling configurations is possible, where some configurations are not found in systems without noise. Intriguingly, it is possible that a strong bidirectional coupling, which is not present in the noise-free situation, can be stabilized by the noise. This means that increased noise, which is normally expected to desynchronize the neurons, can be the reason for an antagonistic response of the system, which organizes itself into a state of stronger coupling and counteracts the impact of noise. This mechanism, as well as a high potential for multistability, is also demonstrated numerically for a coupled pair of Hodgkin-Huxley neurons.

Polarization rotation enhancement and scattering mechanisms in waveguide magnetophotonic crystals

NASA Astrophysics Data System (ADS)

Levy, Miguel; Li, Rong

2006-09-01

Intermodal coupling in photonic band gap optical channels in magnetic garnet films is found to leverage the nonreciprocal polarization rotation. Forward fundamental-mode to high-order mode backscattering yields the largest rotations. The underlying mechanism is traced to the dependence of the grating-coupling constant on the modal refractive index and profile of the propagating beam. Large changes in polarization near the band edges are observed in first and second orders. Extreme sensitivity to linear birefringence exists in second order.

Rotational dependence of the predissociation linewidths of the Schumann-Runge bands of O2

NASA Technical Reports Server (NTRS)

Cheung, A. S.-C.; Mok, D. K.-W.; Jamieson, M. J.; Finch, M.; Yoshino, K.; Dalgarno, A.; Parkinson, W. H.

1993-01-01

The rotational coupling constant for the O2 molecule is estimated theoretically, and the predissociation linewidths of the Schumann-Runge bands of vibration levels v = 0-12 are calculated for (O-16)2, (O-16)(O-18), and (O-18)2 molecules in the B 3Sigma-u(-) state. Calculations accounted for both the spin-orbit and rotational couplings with rotational quantum number N up to 20. The theoretical linewidths are compared with experimental widths, showing satisfactory agreement.

Effect of gold nanoparticles on structure and dynamics of binary Lennard-Jones liquid: direct space analysis.

PubMed

Separdar, L; Davatolhagh, S

2013-02-01

We investigate the static structure and diffusive dynamics of binary Lennard-Jones mixture upon supercooling in the presence of gold nanoparticle within the framework of the mode-coupling theory of the dynamic glass transition in the direct space by means of constant-NVT molecular dynamics simulations. It is found that the presence of gold nanoparticle causes the energy per particle and the pressure of this system to decrease with respect to the bulk binary Lennard-Jones mixture. Furthermore, the presence of nanoparticle has a direct effect on the liquid structure and causes the peaks of the radial distribution functions to become shorter with respect to the bulk binary Lennard-Jones liquid. The dynamics of the liquid at a given density is found to be consistent with the mode-coupling theory (MCT) predictions in a certain range at low temperatures. In accordance with the idealized MCT, the diffusion constants D(T) show a power-law behavior at low temperatures for both types of binary Lennard-Jones (BLJ) particles as well as the gold atoms comprising the nanoparticle. The mode-coupling crossover temperature T(c) is the same for all particle types; however, T(c)=0.4 is reduced with respect to that of the bulk BLJ liquid, and the γ exponent is found to depend on the particle type. The existence of the nanoparticle causes the short-time β-relaxation regime to shorten and the range of validity of the MCT shrinks with respect to the bulk BLJ. It is also found that at intermediate and low temperatures the curves of the mean-squared displacements (MSDs) versus tD(T) fall onto a master curve. The MSDs follow the master curve in an identical time range with the long-time α-relaxation regime of the mode-coupling theory. By obtaining the viscosity, it is observed that the Stokes-Einstein relation remains valid at high and intermediate temperatures but breaks down as the temperatures approach T(c) as a result of the cooperative motion or activated processes.

Biomechanics of North Atlantic Right Whale Bone: Mandibular Fracture as a Fatal Endpoint for Blunt Vessel-Whale Collision Modeling

DTIC Science & Technology

2007-09-01

Calibration curves for CT number ( Hounsfield unit )s vs. mineral density (g /c c...12 3 Figure 3.4. Calibration curves for CT number ( Hounsfield units ) vs. apparent density (g /c c...named Hounsfield units (HU) after Sir Godfrey Hounsfield . The CT number is K([i- iw]/pw), where K = a magnifying constant, which depends on the make of CT

Hartree and Exchange in Ensemble Density Functional Theory: Avoiding the Nonuniqueness Disaster.

PubMed

Gould, Tim; Pittalis, Stefano

2017-12-15

Ensemble density functional theory is a promising method for the efficient and accurate calculation of excitations of quantum systems, at least if useful functionals can be developed to broaden its domain of practical applicability. Here, we introduce a guaranteed single-valued "Hartree-exchange" ensemble density functional, E_{Hx}[n], in terms of the right derivative of the universal ensemble density functional with respect to the coupling constant at vanishing interaction. We show that E_{Hx}[n] is straightforwardly expressible using block eigenvalues of a simple matrix [Eq. (14)]. Specialized expressions for E_{Hx}[n] from the literature, including those involving superpositions of Slater determinants, can now be regarded as originating from the unifying picture presented here. We thus establish a clear and practical description for Hartree and exchange in ensemble systems.

Effect of Spin-Orbit Coupling on the Actinide Dioxides AnO2 (An=Th, Pa, U, Np, Pu, and Am): A Screened Hybrid Density Functional Study

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

Wen, Xiaodong; Martin, Richard L.; Roy, Lindsay E.

2012-10-21

We present a systematic comparison of the lattice structures, electronic density of states, and band gaps of actinide dioxides, AnO₂ (An=Th, Pa, U, Np, Pu, and Am) predicted by the Heyd-Scuseria-Ernzerhof screened hybrid density functional (HSE) with the self-consistent inclusion of spin-orbit coupling(SOC). The computed HSE lattice constants and band gaps of AnO₂ are in consistently good agreement with the available experimental data across the series, and differ little from earlier HSE results without SOC. ThO₂ is a simple band insulator (f⁰), while PaO₂, UO₂, and NpO₂ are predicted to be Mott insulators. The remainders (PuO₂ and AmO₂) show considerablemore » O2p/An5f mixing and are classified as charge-transfer insulators. We also compare our results for UO₂, NpO₂, and PuO₂with the PBE+U, self interaction correction (SIC), and dynamic mean-field theory (DMFT) many-body approximations.« less

Control of amplitude chimeras by time delay in oscillator networks

NASA Astrophysics Data System (ADS)

Gjurchinovski, Aleksandar; Schöll, Eckehard; Zakharova, Anna

2017-04-01

We investigate the influence of time-delayed coupling in a ring network of nonlocally coupled Stuart-Landau oscillators upon chimera states, i.e., space-time patterns with coexisting partially coherent and partially incoherent domains. We focus on amplitude chimeras, which exhibit incoherent behavior with respect to the amplitude rather than the phase and are transient patterns, and we show that their lifetime can be significantly enhanced by coupling delay. To characterize their transition to phase-lag synchronization (coherent traveling waves) and other coherent structures, we generalize the Kuramoto order parameter. Contrasting the results for instantaneous coupling with those for constant coupling delay, for time-varying delay, and for distributed-delay coupling, we demonstrate that the lifetime of amplitude chimera states and related partially incoherent states can be controlled, i.e., deliberately reduced or increased, depending upon the type of coupling delay.

Liquid and gas phase NMR spectra of 13CH313CHO acetaldehyde

NASA Astrophysics Data System (ADS)

Makulski, Włodzimierz; Wikieł, Agata J.

2018-01-01

The gas phase NMR experiments perform a vital role in establishing the magnetic shielding and spin-spin coupling constants which are free from intermolecular interactions, equivalent to the parameter of isolated molecules. This work is concerned with an acetaldehyde molecule. Small amounts of acetaldehyde 13CH313CHO in gaseous matrices of CO2 and Xe were studied using high-precision 1H and 13C NMR measurements. Results were extrapolated to the zero-density limit permitting the determinations of the 1H and 13C absolute nuclear magnetic shielding of an isolated acetaldehyde molecule. The difference between the experimental and recent theoretical DFT results is discussed. Several samples of 13CH313CHO dissolved in popular organic and inorganic solvents were also investigated. Gas-to-solution shifts show the influence of the association process when acetaldehyde is transferred from gas to liquid state. Several spin-spin coupling constants in the gas phase and in different solvents were precisely measured.

The evolving Planck mass in classically scale-invariant theories

NASA Astrophysics Data System (ADS)

Kannike, K.; Raidal, M.; Spethmann, C.; Veermäe, H.

2017-04-01

We consider classically scale-invariant theories with non-minimally coupled scalar fields, where the Planck mass and the hierarchy of physical scales are dynamically generated. The classical theories possess a fixed point, where scale invariance is spontaneously broken. In these theories, however, the Planck mass becomes unstable in the presence of explicit sources of scale invariance breaking, such as non-relativistic matter and cosmological constant terms. We quantify the constraints on such classical models from Big Bang Nucleosynthesis that lead to an upper bound on the non-minimal coupling and require trans-Planckian field values. We show that quantum corrections to the scalar potential can stabilise the fixed point close to the minimum of the Coleman-Weinberg potential. The time-averaged motion of the evolving fixed point is strongly suppressed, thus the limits on the evolving gravitational constant from Big Bang Nucleosynthesis and other measurements do not presently constrain this class of theories. Field oscillations around the fixed point, if not damped, contribute to the dark matter density of the Universe.

On the room temperature multiferroic BiFeO3: magnetic, dielectric and thermal properties

NASA Astrophysics Data System (ADS)

Lu, J.; Günther, A.; Schrettle, F.; Mayr, F.; Krohns, S.; Lunkenheimer, P.; Pimenov, A.; Travkin, V. D.; Mukhin, A. A.; Loidl, A.

2010-06-01

Magnetic dc susceptibility between 1.5 and 800 K, ac susceptibility and magnetization, thermodynamic properties, temperature dependence of radio and audio-wave dielectric constants and conductivity, contact-free dielectric constants at mm-wavelengths, as well as ferroelectric polarization are reported for single crystalline BiFeO3. A well developed anomaly in the magnetic susceptibility signals the onset of antiferromagnetic order close to 635 K. Beside this anomaly no further indications of phase or glass transitions are indicated in the magnetic dc and ac susceptibilities down to the lowest temperatures. The heat capacity has been measured from 2 K up to room temperature and significant contributions from magnon excitations have been detected. From the low-temperature heat capacity an anisotropy gap of the magnon modes of the order of 6 meV has been determined. The dielectric constants measured in standard two-point configuration are dominated by Maxwell-Wagner like effects for temperatures T > 300 K and frequencies below 1 MHz. At lower temperatures the temperature dependence of the dielectric constant and loss reveals no anomalies outside the experimental errors, indicating neither phase transitions nor strong spin phonon coupling. The temperature dependence of the dielectric constant was measured contact free at microwave frequencies. At room temperature the dielectric constant has an intrinsic value of 53. The loss is substantial and strongly frequency dependent indicating the predominance of hopping conductivity. Finally, in small thin samples we were able to measure the ferroelectric polarization between 10 and 200 K. The saturation polarization is of the order of 40 μC/cm2, comparable to reports in literature.

Exchange field and Hc dependence on the ferromagnetic material in exchange couples with CoO (abstract)

NASA Astrophysics Data System (ADS)

Takano, Kentaro; Berkowitz, A. E.

1997-04-01

As recording density increases, magnetoresistive (MR) sensors are becoming increasingly important in read heads. NixCo(1-x)O is receiving technological attention for biasing magnetoresistive sensors as a robust alternative to FeMn. The interfacial exchange coupling between a ferromagnetic (FM) layer and an antiferromagnetic (AFM) is observed as an exchange field and an enhanced coercive field of the FM layer. The AFM/FM coupling is sensitive to the interfacial structure and the AFM and FM magnetic parameters. In this work, we deposited various FM layers on similar 300 Å CoO base layers to study the dependence of the FM exchange integral parameter J on the exchange HE and coercive HC fields. CoO was selected as the AFM material because (i) its simple spin and crystal structures facilitate the structural characterization and modeling of its magnetic properties, and (ii) it's modest Néel temperature of 300 K facilitates the use of a superconducting quantum interference device for the magnetic measurements at temperatures ranging from 5 to 400 K. The 300 Å CoO films were reactively sputtered on silicon substrates and capped with various 300 Å FM films, Ni, Co, Fe, and permalloy (Ni81Fe19). The 300 Å CoO base layer films were polycrystalline with columnar grains. The CoO deposition conditions were reproduced to ensure similar structural and magnetic interfacial AF environments. The observed HE temperature dependence cannot be explained by current theoretical models. The temperature dependence of the exchange fields have the common features (i) a blocking temperature Tb=300 K, which corresponds to the bulk Néel temperature of CoO, (ii) a rise in the exchange field with decreasing temperature, (iii) an intermediate temperature region of constant HE (plateau value), and (iv) a second region of linearly increasing HE with decreasing temperatures down to 0 K. The plateau value of the HE decreased inversely with increasing FM magnetization as predicted by theory. The low-temperature increase of HE is more significant in the FM with higher exchange integral J values. The crossover temperature from the plateau to the low-temperature rise in HE appears to be dependent on FM's J value. The increase in the interfacial coupling strength could suggest the magnetic ordering of a secondary phase localized at the interfacial atoms. The temperature dependence of HC enhancement does not share the nonlinear temperature behavior of HE. For T<300 K, HC increases linearly with decreasing temperatures down to 10 K. Although the HC enhancement may have magnetoelastic contributions, the disappearance of the linear enhancement at 300 K, the Néel temperature of CoO, indicates that the dominant mechanism is the interfacial magnetic coupling.

Robust three-body water simulation model

NASA Astrophysics Data System (ADS)

Tainter, C. J.; Pieniazek, P. A.; Lin, Y.-S.; Skinner, J. L.

2011-05-01

The most common potentials used in classical simulations of liquid water assume a pairwise additive form. Although these models have been very successful in reproducing many properties of liquid water at ambient conditions, none is able to describe accurately water throughout its complicated phase diagram. The primary reason for this is the neglect of many-body interactions. To this end, a simulation model with explicit three-body interactions was introduced recently [R. Kumar and J. L. Skinner, J. Phys. Chem. B 112, 8311 (2008), 10.1021/jp8009468]. This model was parameterized to fit the experimental O-O radial distribution function and diffusion constant. Herein we reparameterize the model, fitting to a wider range of experimental properties (diffusion constant, rotational correlation time, density for the liquid, liquid/vapor surface tension, melting point, and the ice Ih density). The robustness of the model is then verified by comparing simulation to experiment for a number of other quantities (enthalpy of vaporization, dielectric constant, Debye relaxation time, temperature of maximum density, and the temperature-dependent second and third virial coefficients), with good agreement.

A power-law coupled three-form dark energy model

NASA Astrophysics Data System (ADS)

Yao, Yan-Hong; Yan, Yang-Jie; Meng, Xin-He

2018-02-01

We consider a field theory model of coupled dark energy which treats dark energy as a three-form field and dark matter as a spinor field. By assuming the effective mass of dark matter as a power-law function of the three-form field and neglecting the potential term of dark energy, we obtain three solutions of the autonomous system of evolution equations, including a de Sitter attractor, a tracking solution and an approximate solution. To understand the strength of the coupling, we confront the model with the latest Type Ia Supernova, Baryon Acoustic Oscillations and Cosmic Microwave Background radiation observations, with the conclusion that the combination of these three databases marginalized over the present dark matter density parameter Ω _{m0} and the present three-form field κ X0 gives stringent constraints on the coupling constant, - 0.017< λ <0.047 (2σ confidence level), by which we present the model's applicable parameter range.

Excitons in Potassium Bromide: A Study using Embedded Time-dependent Density Functional Theory and Equation-of-Motion Coupled Cluster Methods

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

Govind, Niranjan; Sushko, Petr V.; Hess, Wayne P.

2009-03-05

We present a study of the electronic excitations in insulating materials using an embedded- cluster method. The excited states of the embedded cluster are studied systematically using time-dependent density functional theory (TDDFT) and high-level equation-of-motion coupled cluster (EOMCC) methods. In particular, we have used EOMCC models with singles and doubles (EOMCCSD) and two approaches which account for the e®ect of triply excited con¯gurations in non-iterative and iterative fashions. We present calculations of the lowest surface excitations of the well-studied potassium bromide (KBr) system and compare our results with experiment. The bulk-surface exciton shift is also calculated at the TDDFT levelmore » and compared with experiment.« less

Out-of-time-order correlators in finite open systems

NASA Astrophysics Data System (ADS)

Syzranov, S. V.; Gorshkov, A. V.; Galitski, V.

2018-04-01

We study out-of-time-order correlators (OTOCs) of the form for a quantum system weakly coupled to a dissipative environment. Such an open system may serve as a model of, e.g., a small region in a disordered interacting medium coupled to the rest of this medium considered as an environment. We demonstrate that for a system with discrete energy levels the OTOC saturates exponentially ∝∑aie-t /τi+const to a constant value at t →∞ , in contrast with quantum-chaotic systems which exhibit exponential growth of OTOCs. Focusing on the case of a two-level system, we calculate microscopically the decay times τi and the value of the saturation constant. Because some OTOCs are immune to dephasing processes and some are not, such correlators may decay on two sets of parametrically different time scales related to inelastic transitions between the system levels and to pure dephasing processes, respectively. In the case of a classical environment, the evolution of the OTOC can be mapped onto the evolution of the density matrix of two systems coupled to the same dissipative environment.

Mechanical coupling limits the density and quality of self-organized carbon nanotube growth

NASA Astrophysics Data System (ADS)

Bedewy, Mostafa; Hart, A. John

2013-03-01

Aligned carbon nanotube (CNT) structures are promising for many applications; however, as-grown CNT "forests" synthesized by chemical vapor deposition (CVD) are typically low-density and mostly comprise tortuous defective CNTs. Here, we present evidence that the density and alignment of self-organized CNT growth is limited by mechanical coupling among CNTs in contact, in combination with their diameter-dependent growth rates. This study is enabled by comprehensive X-ray characterization of the spatially and temporally-varying internal morphology of CNT forests. Based on this data, we model the time evolution and diameter-dependent scaling of the ensuing mechanical forces on catalyst nanoparticles during CNT growth, which arise from the mismatch between the collective lengthening rate of the forest and the diameter-dependent growth rates of individual CNTs. In addition to enabling self-organization of CNTs into forests, time-varying forces between CNTs in contact dictate the hierarchical tortuous morphology of CNT forests, and may be sufficient to influence the structural quality of CNTs. These forces reach a maximum that is coincident with the maximum density observed in our growth process, and are proportional to CNT diameter. Therefore, we propose that improved manufacturing strategies for self-organized CNTs should consider both chemical and mechanical effects. This may be especially necessary to achieve high density CNT forests with low defect density, such as for improved thermal interfaces and high-permeability membranes.Aligned carbon nanotube (CNT) structures are promising for many applications; however, as-grown CNT "forests" synthesized by chemical vapor deposition (CVD) are typically low-density and mostly comprise tortuous defective CNTs. Here, we present evidence that the density and alignment of self-organized CNT growth is limited by mechanical coupling among CNTs in contact, in combination with their diameter-dependent growth rates. This study is enabled by comprehensive X-ray characterization of the spatially and temporally-varying internal morphology of CNT forests. Based on this data, we model the time evolution and diameter-dependent scaling of the ensuing mechanical forces on catalyst nanoparticles during CNT growth, which arise from the mismatch between the collective lengthening rate of the forest and the diameter-dependent growth rates of individual CNTs. In addition to enabling self-organization of CNTs into forests, time-varying forces between CNTs in contact dictate the hierarchical tortuous morphology of CNT forests, and may be sufficient to influence the structural quality of CNTs. These forces reach a maximum that is coincident with the maximum density observed in our growth process, and are proportional to CNT diameter. Therefore, we propose that improved manufacturing strategies for self-organized CNTs should consider both chemical and mechanical effects. This may be especially necessary to achieve high density CNT forests with low defect density, such as for improved thermal interfaces and high-permeability membranes. Electronic supplementary information (ESI) available: Detailed description of the cold-wall CVD reactor used for growing CNTs; fitting the diameter-dependent model-predicted CNT growth kinetics; time evolution of compressive stresses as a function of CNT diameter; time evolution of the diameter dependent variations in CNT number density; cumulative forest mass kinetics normalized to the number of CNTs. See DOI: 10.1039/c3nr34067h

Density matrix-based time-dependent configuration interaction approach to ultrafast spin-flip dynamics

NASA Astrophysics Data System (ADS)

Wang, Huihui; Bokarev, Sergey I.; Aziz, Saadullah G.; Kühn, Oliver

2017-08-01

Recent developments in attosecond spectroscopy yield access to the correlated motion of electrons on their intrinsic timescales. Spin-flip dynamics is usually considered in the context of valence electronic states, where spin-orbit coupling is weak and processes related to the electron spin are usually driven by nuclear motion. However, for core-excited states, where the core-hole has a nonzero angular momentum, spin-orbit coupling is strong enough to drive spin-flips on a much shorter timescale. Using density matrix-based time-dependent restricted active space configuration interaction including spin-orbit coupling, we address an unprecedentedly short spin-crossover for the example of L-edge (2p→3d) excited states of a prototypical Fe(II) complex. This process occurs on a timescale, which is faster than that of Auger decay (∼4 fs) treated here explicitly. Modest variations of carrier frequency and pulse duration can lead to substantial changes in the spin-state yield, suggesting its control by soft X-ray light.

Diffusion of Conserved Charges in Relativistic Heavy Ion Collisions

NASA Astrophysics Data System (ADS)

Greif, Moritz; Fotakis, Jan. A.; Denicol, Gabriel S.; Greiner, Carsten

2018-06-01

We demonstrate that the diffusion currents do not depend only on gradients of their corresponding charge density, but that the different diffusion charge currents are coupled. This happens in such a way that it is possible for density gradients of a given charge to generate dissipative currents of another charge. Within this scheme, the charge diffusion coefficient is best viewed as a matrix, in which the diagonal terms correspond to the usual charge diffusion coefficients, while the off-diagonal terms describe the coupling between the different currents. In this Letter, we calculate for the first time the complete diffusion matrix for hot and dense nuclear matter, including baryon, electric, and strangeness charges. We find that the baryon diffusion current is strongly affected by baryon charge gradients but also by its coupling to gradients in strangeness. The electric charge diffusion current is found to be strongly affected by electric and strangeness gradients, whereas strangeness currents depend mostly on strange and baryon gradients.

Formation of polyelectrolyte complexes with diethylaminoethyl dextran: charge ratio and molar mass effect.

PubMed

Le Cerf, Didier; Pepin, Anne Sophie; Niang, Pape Momar; Cristea, Mariana; Karakasyan-Dia, Carole; Picton, Luc

2014-11-26

The formation of polyelectrolyte complexes (PECs) between carboxymethyl pullulan and DEAE Dextran, was investigated, in dilute solution, with emphasis on the effect of charge density (molar ratio or pH) and molar masses. Electrophoretic mobility measurements have evidenced that insoluble PECs (neutral electrophoretic mobility) occurs for charge ratio between 0.6 (excess of polycation) and 1 (stoichiometry usual value) according to the pH. This atypical result is explained by the inaccessibility of some permanent cationic charge when screened by pH dependant cationic ones (due to the Hoffman alkylation). Isothermal titration calorimetry (ITC) indicates an endothermic formation of PEC with a binding constant around 10(5) L mol(-1). Finally asymmetrical flow field flow fractionation coupled on line with static multi angle light scattering (AF4/MALS) evidences soluble PECs with very large average molar masses and size around 100 nm, in agreement with scrambled eggs multi-association between various polyelectrolyte chains. Copyright © 2014 Elsevier Ltd. All rights reserved.

Intersubband transitions and many body effects in ZnMgO/ZnO quantum wells

NASA Astrophysics Data System (ADS)

Hierro, Adrian; Montes Bajo, Miguel; Tamayo-Arriola, Julen; Hugues, Maxime; Ulloa, J. M.; Le Biavan, N.; Peretti, Romain; Julien, François; Faist, Jerome; Chauveau, Jean-Michel

2018-02-01

In this work we show the potential of the ZnO/ZnMgO material system for intersubband (ISB)-based devices. This family of alloys presents a unique set of properties that makes it highly attractive for THz emission as well as strong coupling regimes: it has a very large longitudinal optical phonon energy of 72 meV, it can be doped up to 1021 cm-3, it is very ionic with a large difference between the static and high frequency dielectric constants, and it can be grown homoepitaxially on native substrates with low defect densities. The films analyzed here are grown by molecular beam epitaxy (MBE) on a non-polar orientation, the m-plane, with varying QW thicknesses and 30% Mg concentrations in the barrier, and are examined with polarization-dependent IR absorption spectroscopy. The QW band structure and the intersubband transitions energies are modeled considering many body effects, which are key to predict correctly the measured values.

Quantum dynamics of a two-atom-qubit system

NASA Astrophysics Data System (ADS)

Van Hieu, Nguyen; Bich Ha, Nguyen; Linh, Le Thi Ha

2009-09-01

A physical model of the quantum information exchange between two qubits is studied theoretically. The qubits are two identical two-level atoms, the physical mechanism of the quantum information exchange is the mutual dependence of the reduced density matrices of two qubits generated by their couplings with a multimode radiation field. The Lehmberg-Agarwal master equation is exactly solved. The explicit form of the mutual dependence of two reduced density matrices is established. The application to study the entanglement of two qubits is discussed.

45^○ sign switching of effective exchange bias due to competing anisotropies in fully epitaxial Co₃FeN/MnN bilayers.

PubMed

Hajiri, Tetsuya; Yoshida, Takuya; Filianina, Mariia; Jaiswal, Samridh; Borie, Benjamin; Asano, H; Zabel, Hartmut; Klaui, Mathias

2017-11-20

We report an unusual angular-dependent exchange bias effect in ferromagnet/antiferromagnet bilayers, where both ferromagnet and antiferromagnet are epitaxially grown. Numerical model calculations predict an approximately 45$^\\circ$ period for the sign switching of the exchange-bias field, depending on the ratio between magnetocrystalline anisotropy and exchange-coupling constant. The switching of the sign is indicative of a competition between a fourfold magnetocrystalline anisotropy of the ferromagnet and a unidirectional anisotropy field of the exchange coupling. This predicted unusual angular-dependent exchange bias and its magnetization switching process are confirmed by measurements on fully epitaxial Co$_3$FeN/MnN bilayers by longitudinal and transverse magneto-optic Kerr effect magnetometry. These results provide a deeper understanding of the exchange coupling phenomena in fully epitaxial bilayers with tailored materials and open up a complex switching energy landscape engineering by anisotropies. © 2017 IOP Publishing Ltd.

Coordination of Slow Waves With Sleep Spindles Predicts Sleep-Dependent Memory Consolidation in Schizophrenia.

PubMed

Demanuele, Charmaine; Bartsch, Ullrich; Baran, Bengi; Khan, Sheraz; Vangel, Mark G; Cox, Roy; Hämäläinen, Matti; Jones, Matthew W; Stickgold, Robert; Manoach, Dara S

2017-01-01

Schizophrenia patients have correlated deficits in sleep spindle density and sleep-dependent memory consolidation. In addition to spindle density, memory consolidation is thought to rely on the precise temporal coordination of spindles with slow waves (SWs). We investigated whether this coordination is intact in schizophrenia and its relation to motor procedural memory consolidation. Twenty-one chronic medicated schizophrenia patients and 17 demographically matched healthy controls underwent two nights of polysomnography, with training on the finger tapping motor sequence task (MST) on the second night and testing the following morning. We detected SWs (0.5-4 Hz) and spindles during non-rapid eye movement (NREM) sleep. We measured SW-spindle phase-amplitude coupling and its relation with overnight improvement in MST performance. Patients did not differ from controls in the timing of SW-spindle coupling. In both the groups, spindles peaked during the SW upstate. For patients alone, the later in the SW upstate that spindles peaked and the more reliable this phase relationship, the greater the overnight MST improvement. Regression models that included both spindle density and SW-spindle coordination predicted overnight improvement significantly better than either parameter alone, suggesting that both contribute to memory consolidation. Schizophrenia patients show intact spindle-SW temporal coordination, and these timing relationships, together with spindle density, predict sleep-dependent memory consolidation. These relations were seen only in patients suggesting that their memory is more dependent on optimal spindle-SW timing, possibly due to reduced spindle density. Interventions to improve memory may need to increase spindle density while preserving or enhancing the coordination of NREM oscillations. © Sleep Research Society 2016. Published by Oxford University Press on behalf of the Sleep Research Society. All rights reserved. For permissions, please e-mail journals.permissions@oup.com.

Density functional theory of electron transfer beyond the Born-Oppenheimer approximation: Case study of LiF

NASA Astrophysics Data System (ADS)

Li, Chen; Requist, Ryan; Gross, E. K. U.

2018-02-01

We perform model calculations for a stretched LiF molecule, demonstrating that nonadiabatic charge transfer effects can be accurately and seamlessly described within a density functional framework. In alkali halides like LiF, there is an abrupt change in the ground state electronic distribution due to an electron transfer at a critical bond length R = Rc, where an avoided crossing of the lowest adiabatic potential energy surfaces calls the validity of the Born-Oppenheimer approximation into doubt. Modeling the R-dependent electronic structure of LiF within a two-site Hubbard model, we find that nonadiabatic electron-nuclear coupling produces a sizable elongation of the critical Rc by 0.5 bohr. This effect is very accurately captured by a simple and rigorously derived correction, with an M-1 prefactor, to the exchange-correlation potential in density functional theory, M = reduced nuclear mass. Since this nonadiabatic term depends on gradients of the nuclear wave function and conditional electronic density, ∇Rχ(R) and ∇Rn(r, R), it couples the Kohn-Sham equations at neighboring R points. Motivated by an observed localization of nonadiabatic effects in nuclear configuration space, we propose a local conditional density approximation—an approximation that reduces the search for nonadiabatic density functionals to the search for a single function y(n).

Measuring the dependence of the decay curve on the electron energy deposit in NaI(Tl)

NASA Astrophysics Data System (ADS)

Choong, W.-S.; Bizarri, G.; Cherepy, N. J.; Hull, G.; Moses, W. W.; Payne, S. A.

2011-08-01

We report on the first measurement of the decay times of NaI(Tl) as a function of the deposited electron energy. It has been suggested that the decay curve depends on the ionization density, which is correlated with the electron energy deposit in the scintillator. The ionization creates excitation states, which can decay radiatively and non-radiatively through a number of competing processes. As a result, the rate at which the excitation decays depends on the ionization density. A measurement of the decay curve as a function of the ionization density will allow us to probe the kinetic rates of the competing processes. The Scintillator Light Yield Non-proportionality Characterization Instrument (SLYNCI) measures the electron response of scintillators utilizing fast sampling ADCs to digitize the raw signals from the detectors, and so can provide a measurement of the light pulse shape from the scintillator. Using data collected with the SLYNCI instrument, the intrinsic scintillation profile is extracted on an event-by-event basis by deconvolving the raw signal with the impulse response of the system. Scintillation profiles with the same electron energy deposit are summed to obtain decay curves as a function of the deposited electron energy. The decay time constants are obtained by fitting the decay curves with a two-component exponential decay. While a slight dependence of the decay time constants on the electron energy deposit is observed, the results are not statistically significant.

Modeling ultrafast solvated electronic dynamics using time-dependent density functional theory and polarizable continuum model.

PubMed

Liang, Wenkel; Chapman, Craig T; Ding, Feizhi; Li, Xiaosong

2012-03-01

A first-principles solvated electronic dynamics method is introduced. Solvent electronic degrees of freedom are coupled to the time-dependent electronic density of a solute molecule by means of the implicit reaction field method, and the entire electronic system is propagated in time. This real-time time-dependent approach, incorporating the polarizable continuum solvation model, is shown to be very effective in describing the dynamical solvation effect in the charge transfer process and yields a consistent absorption spectrum in comparison to the conventional linear response results in solution. © 2012 American Chemical Society

Density functional theory and experimental study of the electronic structure and transport properties of La, V, Nb, and Ta doped SrTiO3

NASA Astrophysics Data System (ADS)

Baniecki, J. D.; Ishii, M.; Aso, H.; Kurihara, K.; Ricinschi, Dan

2013-01-01

The electronic structure and transport properties of donor doped SrTiO3 are studied using density functional theory with spin-orbit coupling and conductivity, Hall, and Seebeck effect measurements over a wide temperature range (100 K to 600 K). Split-off energies ΔSO are tunable through the dopant SO interaction strength and concentration varying from 28.1 meV for pure STO to 70.93 meV for SrTi0.5Nb0.5O3. At lower carrier concentrations and temperatures, SO coupling has a marked effect on both the filling dependence of the density-of-states mass as well as the temperature dependence of the Seebeck coefficient, with quantitative theoretical predictions based on DFT calculations that include the SO interaction in closer agreement to the experimental data. Moreover, the results suggest that the predictive power of the current theory is not unlimited, with less accuracy for the calculated S predicting the magnitude of the experimental S data at lower dopant concentrations than for degenerately doped systems. A concentration dependent mass enhancement of ˜2-5, relative to the density-of-states mass in the local density approximation, possibly due to the influence of electronic screening of the electron-phonon interaction, would bring the theoretical S in accord with the experimental S data. This additional carrier-dependent enhancement mechanism for S may give an additional degree of freedom in terms of designing new higher efficiency thermoelectric energy materials.

The effect of cross linking density on the mechanical properties and structure of the epoxy polymers: molecular dynamics simulation.

PubMed

Shokuhfar, Ali; Arab, Behrouz

2013-09-01

Recently, great attention has been focused on using epoxy polymers in different fields such as aerospace, automotive, biotechnology, and electronics, owing to their superior properties. In this study, the classical molecular dynamics (MD) was used to simulate the cross linking of diglycidyl ether of bisphenol-A (DGEBA) with diethylenetriamine (DETA) curing agent, and to study the behavior of resulted epoxy polymer with different conversion rates. The constant-strain (static) approach was then applied to calculate the mechanical properties (Bulk, shear and Young's moduli, elastic stiffness constants, and Poisson's ratio) of the uncured and cross-linked systems. Estimated material properties were found to be in good agreement with experimental observations. Moreover, the dependency of mechanical properties on the cross linking density was investigated and revealed improvements in the mechanical properties with increasing the cross linking density. The radial distribution function (RDF) was also used to study the evolution of local structures of the simulated systems as a function of cross linking density.

Multiple Quantum Coherences (MQ) NMR and Entanglement Dynamics in the Mixed-Three-Spin XXX Heisenberg Model with Single-Ion Anisotropy

NASA Astrophysics Data System (ADS)

Hamid, Arian Zad

2016-12-01

We analytically investigate Multiple Quantum (MQ) NMR dynamics in a mixed-three-spin (1/2,1,1/2) system with XXX Heisenberg model at the front of an external homogeneous magnetic field B. A single-ion anisotropy property ζ is considered for the spin-1. The intensities dependence of MQ NMR coherences on their orders (zeroth and second orders) for two pairs of spins (1,1/2) and (1/2,1/2) of the favorite tripartite system are obtained. It is also investigated dynamics of the pairwise quantum entanglement for the bipartite (sub)systems (1,1/2) and (1/2,1/2) permanently coupled by, respectively, coupling constants J}1 and J}2, by means of concurrence and fidelity. Then, some straightforward comparisons are done between these quantities and the intensities of MQ NMR coherences and ultimately some interesting results are reported. We also show that the time evolution of MQ coherences based on the reduced density matrix of the pair spins (1,1/2) is closely connected with the dynamics of the pairwise entanglement. Finally, we prove that one can introduce MQ coherence of the zeroth order corresponds to the pair spins (1,1/2) as an entanglement witness at some special time intervals.

Size-dependent electrocatalytic activity of gold nanoparticles on HOPG and highly boron-doped diamond surfaces.

PubMed

Brülle, Tine; Ju, Wenbo; Niedermayr, Philipp; Denisenko, Andrej; Paschos, Odysseas; Schneider, Oliver; Stimming, Ulrich

2011-12-06

Gold nanoparticles were prepared by electrochemical deposition on highly oriented pyrolytic graphite (HOPG) and boron-doped, epitaxial 100-oriented diamond layers. Using a potentiostatic double pulse technique, the average particle size was varied in the range from 5 nm to 30 nm in the case of HOPG as a support and between < 1 nm and 15 nm on diamond surfaces, while keeping the particle density constant. The distribution of particle sizes was very narrow, with standard deviations of around 20% on HOPG and around 30% on diamond. The electrocatalytic activity towards hydrogen evolution and oxygen reduction of these carbon supported gold nanoparticles in dependence of the particle sizes was investigated using cyclic voltammetry. For oxygen reduction the current density normalized to the gold surface (specific current density) increased for decreasing particle size. In contrast, the specific current density of hydrogen evolution showed no dependence on particle size. For both reactions, no effect of the different carbon supports on electrocatalytic activity was observed.

Measurement of the magnetic anisotropy energy constants for magneto-optical recording media

NASA Technical Reports Server (NTRS)

Hajjar, R. A.; Wu, T. H.; Mansuripur, M.

1992-01-01

Measurement of the magneto-optical polar Kerr effect is performed on rare earth-transition metal (RE-TM) amorphous films using in-plane fields. From this measurement and the measurement of the saturation magnetization using a vibrating sample magnetometer (VSM), the magnetic anisotropy constants are determined. The temperature dependence is presented of the magnetic anisotropy in the range of -175 to 175 C. The results show a dip in the anisotropy near magnetic compensation. This anomaly is explained based on the finite exchange coupling between the rare earth and transition metal subnetworks.

Polarized pressure dependence of the anisotropic dielectric functions of highly oriented poly(p-phenylene vinylene)

NASA Astrophysics Data System (ADS)

Morandi, V.; Galli, M.; Marabelli, F.; Comoretto, D.

2010-04-01

In this work, we combined an experimental technique and a detailed data analysis to investigate the influence of an applied pressure on the anisotropic dielectric functions of highly oriented poly(p-phenylene vinylene) (PPV). The dielectric constants were derived from polarized reflectance spectra recorded through a diamond anvil cell up to 50 kbar. The presence of the diamond anvils strongly affects measured spectra requiring the development in an optical model able to take all spurious effects into account. A parametric procedure was then applied to derive the complex dielectric constants for both polarizations as a function of pressure. A detailed analysis of their pressure dependence allows addressing the role of intermolecular interactions and electron-phonon coupling in highly oriented PPV.

Theoretical study of orbital ordering induced structural phase transition in iron pnictides

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

Jena, Sushree Sangita, E-mail: sushree@iopb.res.in; Rout, G. C., E-mail: gcr@iopb.res.in; Panda, S. K., E-mail: skp@iopb.res.in

2016-05-06

We attribute the structural phase transition (SPT) in the parent compounds of the iron pnictides to orbital ordering. Due to anisotropy of the d{sub xz} and d{sub yz} orbitals in the xy plane, orbital ordering makes the orthorhombic structure more favorable and thus inducing the SPT. We consider a one band model Hamiltonian consisting of first and second-nearest-neighbor hopping of the electrons. We introduce Jahn-Tellar (JT) distortion in the system arising due to the orbital ordering present in this system. We calculate the electron Green’s function by using Zuvareb’s Green’s function technique and hence calculate an expression for the temperaturemore » dependent lattice strain which is computed numerically and self-consistently. The temperature dependent electron specific heat is calculated by minimizing the free energy of the system. The lattice strain is studied by varying the JT coupling and elastic constant of the system. The structural anomaly is studied through the electron occupation number and the specific heat by varying the physical parameters like JT coupling, lattice constant, chemical potential and hopping integrals of the system.« less

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.

Thermodynamically consistent relations involving plasticity, internal energy and thermal effects.

PubMed

Schreyer, H L; Maudlin, P J

2005-11-15

Experimental data associated with plastic deformations indicate that the temperature is less than that predicted from dissipation based on plastic work. To obtain reasonable correlation between theoretical and experimental results, the plastic work is often multiplied by a constant beta. This paper provides an alternative thermodynamic framework in which it is proposed that there is an additional internal energy associated with dislocation pile-up or increase in dislocation density. The form of this internal energy follows from experimental data that relates flow stress to dislocation density and to equivalent plastic strain. The result is that beta is not a constant but a derived function. Representative results for beta and temperature as functions of effective plastic strain are provided for both an uncoupled and a coupled thermoplastic theory. In addition to providing features that are believed to be representative of many metals, the formulation can be used as a basis for more advanced theories such as those needed for large deformations and general forms of internal energy.

Exploratory studies of new avenues to achieve high electromechanical response and high dielectric constant in polymeric materials

NASA Astrophysics Data System (ADS)

Huang, Cheng

High performance soft electronic materials are key elements in advanced electronic devices for broad range applications including capacitors, actuators, artificial muscles and organs, smart materials and structures, microelectromechanical (MEMS) and microfluidic devices, acoustic devices and sensors. This thesis exploits new approaches to improve the electromechanical response and dielectric response of these materials. By making use of novel material phenomena such as large anisotropy in dipolar response in liquid crystals (LCs) and all-organic composites in which high dielectric constant organic solids and conductive polymers are either physically blended into or chemically grafted to a polymer matrix, we demonstrate that high dielectric constant and high electromechanical conversion efficiency comparable to that in ceramic materials can be achieved. Nano-composite approach can also be utilized to improve the performance of the electronic electroactive polymers (EAPs) and composites, for example, exchange coupling between the fillers and matrix with very large dielectric contrast can lead to significantly enhance the dielectric response as well as electromechanical response when the heterogeneity size of the composite is comparable to the exchange length. In addition to the dielectric composites, in which high dielectric constant fillers raise the dielectric constant of composites, conductive percolation can also lead to high dielectric constant in polymeric materials. An all-polymer percolative composite is introduced which exhibits very high dielectric constant (>7,000). The flexible all-polymer composites with a high dielectric constant make it possible to induce a high electromechanical response under a much reduced electric field in the field effect electroactive polymer (EAP) actuators (a strain of 2.65% with an elastic energy density of 0.18 J/cm3 can be achieved under a field of 16 V/mum). Agglomeration of the particles can also be effectively prevented by in situ preparation. High dielectric constant copper phthalocyanine oligomer and conductive polyaniline oligomer were successfully bonded to polyurethane backbone to form fully functionalized nano-phase polymers. Improvement of dispersibility of oligomers in polymer matrix makes the system self-organize the nanocomposites possessing oligomer nanophase (below 30nm) within the fully functionalized polymers. The resulting nanophase polymers significantly enhance the interface effect, which through the exchange coupling raises the dielectric response markedly above that expected from simple mixing rules for dielectric composites. Consequently, these nano-phase polymers offer a high dielectric constant (a dielectric constant near 1,000 at 20 Hz), improve the breakdown field and mechanical properties, and exhibit high electromechanical response. A longitudinal strain of more than -14% can be induced under a much reduced field, 23 V/mum, with an elastic energy density of higher than 1 J/cm3. The elastic modulus is as high as 100MPa, and a transverse strain is 7% under the same field. (Abstract shortened by UMI.)

On the Usage of Locally Dense Basis Sets in the Calculation of NMR Indirect Nuclear Spin-Spin Coupling Constants

NASA Astrophysics Data System (ADS)

Sanchez, Marina; Provasi, Patricio F.; Aucar, Gustavo A.; Sauer, Stephan P. A.

Locally dense basis sets (

Towards homonuclear J solid-state NMR correlation experiments for half-integer quadrupolar nuclei: experimental and simulated 11B MAS spin-echo dephasing and calculated 2J(BB) coupling constants for lithium diborate.

PubMed

Barrow, Nathan S; Yates, Jonathan R; Feller, Steven A; Holland, Diane; Ashbrook, Sharon E; Hodgkinson, Paul; Brown, Steven P

2011-04-07

Magic-angle spinning (MAS) NMR spin-echo dephasing is systematically investigated for the spin I = 3/2 (11)B nucleus in lithium diborate, Li(2)O·2B(2)O(3). A clear dependence on the quadrupolar frequency (ω(Q)(PAS)/2π = 3C(Q)/[4I(2I- 1)]) is observed: the B3 (larger C(Q)) site dephases more slowly than the B4 site at all investigated MAS frequencies (5 to 20 kHz) at 14.1 T. Increasing the MAS frequency leads to markedly slower dephasing for the B3 site, while there is a much less evident effect for the B4 site. Considering samples at 5, 25, 80 (natural abundance) and 100% (11)B isotopic abundance, dephasing becomes faster for both sites as the (11)B isotopic abundance increases. The experimental behaviour is rationalised using density matrix simulations for two and three dipolar-coupled (11)B nuclei. The experimentally observed slower dephasing for the larger C(Q) (B3) site is reproduced in all simulations and is explained by the reintroduction of the dipolar coupling by the so-called "spontaneous quadrupolar-driven recoupling mechanism" having a different dependence on the MAS frequency for different quadrupolar frequencies. Specifically, isolated spin-pair simulations show that the spontaneous quadrupolar-driven recoupling mechanism is most efficient when the quadrupolar frequency is equal to twice the MAS frequency. While for isolated spin-pair simulations, increasing the MAS frequency leads to faster dephasing, agreement with experiment is observed for three-spin simulations which additionally include the homogeneous nature of the homonuclear dipolar coupling network. First-principles calculations, using the GIPAW approach, of the (2)J(11B-11B) couplings in lithium diborate, metaborate and triborate are presented: a clear trend is revealed whereby the (2)J(11B-11B) couplings increase with increasing B-O-B bond angle and B-B distance. However, the calculated (2)J(11B-11B) couplings are small (0.95, 1.20 and 2.65 Hz in lithium diborate), thus explaining why no zero crossing due to J modulation is observed experimentally, even for the sample at 25% (11)B where significant spin-echo intensity remains out to durations of ∼200 ms.

Direct approach for bioprocess optimization in a continuous flat-bed photobioreactor system.

PubMed

Kwon, Jong-Hee; Rögner, Matthias; Rexroth, Sascha

2012-11-30

Application of photosynthetic micro-organisms, such as cyanobacteria and green algae, for the carbon neutral energy production raises the need for cost-efficient photobiological processes. Optimization of these processes requires permanent control of many independent and mutably dependent parameters, for which a continuous cultivation approach has significant advantages. As central factors like the cell density can be kept constant by turbidostatic control, light intensity and iron content with its strong impact on productivity can be optimized. Both are key parameters due to their strong dependence on photosynthetic activity. Here we introduce an engineered low-cost 5 L flat-plate photobioreactor in combination with a simple and efficient optimization procedure for continuous photo-cultivation of microalgae. Based on direct determination of the growth rate at constant cell densities and the continuous measurement of O₂ evolution, stress conditions and their effect on the photosynthetic productivity can be directly observed. Copyright © 2012 Elsevier B.V. All rights reserved.

Analysis of the structural, electronic and optic properties of Ni doped MgSiP{sub 2} semiconductor chalcopyrite compound

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

Kocak, Belgin, E-mail: koakbelgin@gmail.com; Ciftci, Yasemin Oztekin, E-mail: yasemin@gazi.edu.tr

2016-03-25

The structural, electronic band structure and optic properties of the Ni doped MgSiP{sub 2} chalcopyrite compound have been performed by using first-principles method in the density functional theory (DFT) as implemented in Vienna Ab-initio Simulation Package (VASP). The generalized gradient approximation (GGA) in the scheme of Perdew, Burke and Ernzerhof (PBE) is used for the exchange and correlation functional. The present lattice constant (a) follows generally the Vegard’s law. The electronic band structure, total and partial density of states (DOS and PDOS) are calculated. We present data for the frequency dependence of imaginary and real parts of dielectric functions ofmore » Ni doped MgSiP{sub 2}. For further investigation of the optical properties the reflectivity, refractive index, extinction coefficient and electron energy loss function are also predicted. Our obtained results indicate that the lattice constants, electronic band structure and optical properties of this compound are dependent on the substitution concentration of Ni.« less

Computing sextic centrifugal distortion constants by DFT: A benchmark analysis on halogenated compounds

NASA Astrophysics Data System (ADS)

Pietropolli Charmet, Andrea; Stoppa, Paolo; Tasinato, Nicola; Giorgianni, Santi

2017-05-01

This work presents a benchmark study on the calculation of the sextic centrifugal distortion constants employing cubic force fields computed by means of density functional theory (DFT). For a set of semi-rigid halogenated organic compounds several functionals (B2PLYP, B3LYP, B3PW91, M06, M06-2X, O3LYP, X3LYP, ωB97XD, CAM-B3LYP, LC-ωPBE, PBE0, B97-1 and B97-D) were used for computing the sextic centrifugal distortion constants. The effects related to the size of basis sets and the performances of hybrid approaches, where the harmonic data obtained at higher level of electronic correlation are coupled with cubic force constants yielded by DFT functionals, are presented and discussed. The predicted values were compared to both the available data published in the literature and those obtained by calculations carried out at increasing level of electronic correlation: Hartree-Fock Self Consistent Field (HF-SCF), second order Møller-Plesset perturbation theory (MP2), and coupled-cluster single and double (CCSD) level of theory. Different hybrid approaches, having the cubic force field computed at DFT level of theory coupled to harmonic data computed at increasing level of electronic correlation (up to CCSD level of theory augmented by a perturbational estimate of the effects of connected triple excitations, CCSD(T)) were considered. The obtained results demonstrate that they can represent reliable and computationally affordable methods to predict sextic centrifugal terms with an accuracy almost comparable to that yielded by the more expensive anharmonic force fields fully computed at MP2 and CCSD levels of theory. In view of their reduced computational cost, these hybrid approaches pave the route to the study of more complex systems.

How Actuated Particles Effectively Capture Biomolecular Targets

PubMed Central

2017-01-01

Because of their high surface-to-volume ratio and adaptable surface functionalization, particles are widely used in bioanalytical methods to capture molecular targets. In this article, a comprehensive study is reported of the effectiveness of protein capture by actuated magnetic particles. Association rate constants are quantified in experiments as well as in Brownian dynamics simulations for different particle actuation configurations. The data reveal how the association rate depends on the particle velocity, particle density, and particle assembly characteristics. Interestingly, single particles appear to exhibit target depletion zones near their surface, caused by the high density of capture molecules. The depletion effects are even more limiting in cases with high particle densities. The depletion effects are overcome and protein capture rates are enhanced by applying dynamic particle actuation, resulting in an increase in the association rate constants by up to 2 orders of magnitude. PMID:28192952

A Simple and Reliable Setup for Monitoring Corrosion Rate of Steel Rebars in Concrete

PubMed Central

Jibran, Mohammed Abdul Azeem; Azad, Abul Kalam

2014-01-01

The accuracy in the measurement of the rate of corrosion of steel in concrete depends on many factors. The high resistivity of concrete makes the polarization data erroneous due to the Ohmic drop. The other source of error is the use of an arbitrarily assumed value of the Stern-Geary constant for calculating corrosion current density. This paper presents the outcomes of a research work conducted to develop a reliable and low-cost experimental setup and a simple calculation procedure that can be utilised to calculate the corrosion current density considering the Ohmic drop compensation and the actual value of the Stern-Geary constants calculated using the polarization data. The measurements conducted on specimens corroded to different levels indicate the usefulness of the developed setup to determine the corrosion current density with and without Ohmic drop compensation. PMID:24526907

The Meyer-Neldel rule and the statistical shift of the Fermi level in amorphous semiconductors

NASA Astrophysics Data System (ADS)

Kikuchi, Minoru

1988-11-01

The statistical model is used to study the origin of the Meyer-Neldel (MN) rule [σ0∝exp(AEσ)] in a tetrahedral amorphous system. It is shown that a deep minimum in the gap density of states spectrum can lead to the linearity of the Fermi energy F(T) to the derivative (dF/dkT), as required from the rule. An expression is derived which relates the constant A in the rule to the gap density of states spectrum. The dispersion ranges of σ0 and Eσ are found to be related with the constant A. Model calculations show a magnitude of A and a wide dispersion of σ0 and Eσ in fair agreement with the experimental observations. A discussion is given to what extent the MN rule is dependent on the gap density of states spectrum.

Nonreciprocal Transverse Photonic Spin and Magnetization-Induced Electromagnetic Spin-Orbit Coupling

PubMed Central

Levy, Miguel; Karki, Dolendra

2017-01-01

We present a formulation of electromagnetic spin-orbit coupling in magneto-optic media, and propose an alternative source of spin-orbit coupling to non-paraxial optics vortices. Our treatment puts forth a formulation of nonreciprocal transverse-spin angular-momentum-density shifts for evanescent waves in magneto-optic waveguide media. It shows that magnetization-induced electromagnetic spin-orbit coupling is possible, and that it leads to unequal spin to orbital angular momentum conversion in magneto-optic media evanescent waves in opposite propagation-directions. Generation of free-space helicoidal beams based on this conversion is shown to be spin-helicity- and magnetization-dependent. We show that transverse-spin to orbital angular momentum coupling into magneto-optic waveguide media engenders spin-helicity-dependent unidirectional propagation. This unidirectional effect produces different orbital angular momenta in opposite directions upon excitation-spin-helicity reversals. PMID:28059120

Femtosecond buildup of phonon-plasmon coupling in photoexcited InP observed by ultrabroadband THz probing

NASA Astrophysics Data System (ADS)

Huber, Rupert; Kübler, Carl; Tübel, Stefan; Leitenstorfer, Alfred

2006-02-01

We study the ultrafast transition of a pure longitudinal optical phonon resonance to a coupled phonon-plasmon system. Following 10-fs photoexcitation of intrinsic indium phosphide, ultrabroadband THz opto-electronics monitors the buildup of coherent beats of the emerging hybrid modes directly in the time domain with sub-cycle resolution. Mutual repulsion and redistribution of the oscillator strength of the interacting phonons and plasmons are seen to emerge on a delayed femtosecond time scale. Both branches of the mixed modes are monitored for various excitation densities N. We observe a pronounced anticrossing of the coupled resonances as a function of N. The characteristic formation time for phonon-plasmon coupling exhibits density dependence. The time is approximately set by one oscillation cycle of the upper branch of the mixed modes.

Hamiltonian mean-field model: effect of temporal perturbation in coupling matrix

NASA Astrophysics Data System (ADS)

Bhadra, Nivedita; Patra, Soumen K.

2018-05-01

The Hamiltonian mean-field (HMF) model is a system of fully coupled rotators which exhibits a second-order phase transition at some critical energy in its canonical ensemble. We investigate the case where the interaction between the rotors is governed by a time-dependent coupling matrix. Our numerical study reveals a shift in the critical point due to the temporal modulation. The shift in the critical point is shown to be independent of the modulation frequency above some threshold value, whereas the impact of the amplitude of modulation is dominant. In the microcanonical ensemble, the system with constant coupling reaches a quasi-stationary state (QSS) at an energy near the critical point. Our result indicates that the QSS subsists in presence of such temporal modulation of the coupling parameter.

Design of PCB search coils for AC magnetic flux density measurement

NASA Astrophysics Data System (ADS)

Ulvr, Michal

2018-04-01

This paper presents single-layer, double-layer and ten-layer planar square search coils designed for AC magnetic flux density amplitude measurement up to 1 T in the low frequency range in a 10 mm air gap. The printed-circuit-board (PCB) method was used for producing the search coils. Special attention is given to a full characterization of the PCB search coils including a comparison between the detailed analytical design method and the finite integration technique method (FIT) on the one hand, and experimental results on the other. The results show very good agreement in the resistance, inductance and search coil constant values (the area turns) and also in the frequency dependence of the search coil constant.

Hyperfine coupling of the iodine {\\boldsymbol{D}}{0}_{{\\boldsymbol{u}}}^{+} and β1 g ion-pair states

NASA Astrophysics Data System (ADS)

Baturo, V. V.; Cherepanov, I. N.; Lukashov, S. S.; Petrov, A. N.; Poretsky, S. A.; Pravilov, A. M.

2018-05-01

Detailed studies of I2(β1 g , v β = 13, J β ∼ D{0}u+, v D = 12, J D and D, 48, J D ∼ β, 47, J β ) rovibronic state coupling have been carried out using two-step two-color, hν 1 + hν 2 and hν 1 + 2hν 2, optical–optical double resonance excitation schemes, respectively. The hyperfine interaction satisfying the | {{Δ }}J| = 0, 1 selection rules (magnetic-dipole interaction) has been observed. No electric-quadrupole hyperfine coupling (| {{Δ }}J| = 2) has been found. The dependences of ratios of luminescence intensities from the rovibronic states populated due to the hyperfine coupling to those from optically populated ones on energy gaps between these states have been experimentally determined. The matrix elements as well as the hyperfine structure constant have been obtained using these dependences. It is shown that they increase slightly with the vibrational quantum number of the states.

Experimental determination of the effective strong coupling constant

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

Alexandre Deur; Volker Burkert; Jian-Ping Chen

2007-07-01

We extract an effective strong coupling constant from low Q{sup 2} data on the Bjorken sum. Using sum rules, we establish its Q{sup 2}-behavior over the complete Q{sup 2}-range. The result is compared to effective coupling constants extracted from different processes and to calculations based on Schwinger-Dyson equations, hadron spectroscopy or lattice QCD. Although the connection between the experimentally extracted effective coupling constant and the calculations is not clear, the results agree surprisingly well.

Construction of nonsingular pre-big-bang and ekpyrotic cosmologies and the resulting density perturbations

NASA Astrophysics Data System (ADS)

Tsujikawa, Shinji; Brandenberger, Robert; Finelli, Fabio

2002-10-01

We consider the construction of nonsingular pre-big-bang and ekpyrotic type cosmological models realized by the addition to the action of specific higher-order terms stemming from quantum corrections. We study models involving general relativity coupled to a single scalar field with a potential motivated by the ekpyrotic scenario. We find that the inclusion of the string loop and quantum correction terms in the string frame makes it possible to obtain solutions of the variational equations which are nonsingular and bouncing in the Einstein frame, even when a negative exponential potential is present, as is the case in the ekpyrotic scenario. This allows us to discuss the evolution of cosmological perturbations without the need to invoke matching conditions between two Einstein universes, one representing the contracting branch, the second the expanding branch. We analyze the spectra of perturbations produced during the bouncing phase and find that the spectrum of curvature fluctuations in the model proposed originally to implement the ekpyrotic scenario has a large blue tilt (nR=3). Except for instabilities introduced on small scales, the result agrees with what is obtained by imposing continuity of the induced metric and of the extrinsic curvature across a constant scalar field (up to k2 corrections equal to the constant energy density) matching surface between the contracting and the expanding Einstein universes. We also discuss nonsingular cosmological solutions obtained when a Gauss-Bonnet term with a coefficient suitably dependent on the scalar matter field is added to the action in the Einstein frame with a potential for the scalar field present. In this scenario, nonsingular solutions are found which start in an asymptotically flat state, undergo a period of superexponential inflation, and end with a graceful exit. The spectrum of fluctuations is also calculated in this case.

Kny Coupling Constants and Form Factors from the Chiral Bag Model

NASA Astrophysics Data System (ADS)

Jeong, M. T.; Cheon, Il-T.

2000-09-01

The form factors and coupling constants for KNΛ and KNΣ interactions have been calculated in the framework of the Chiral Bag Model with vector mesons. Taking into account vector meson (ρ, ω, K*) field effects, we find -3.88 ≤ gKNΛ ≤ -3.67 and 1.15 ≤ gKNΣ ≤ 1.24, where the quark-meson coupling constants are determined by fitting the renormalized, πNN coupling constant, [gπNN(0)]2/4π = 14.3. It is shown that vector mesons make significant contributions to the coupling constants gKNΛ and gKNΣ. Our values are existing within the experimental limits compared to the phenomenological values extracted from the kaon photo production experiments.

The phonon-coupling model for Skyrme forces

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

Lyutorovich, N.; Tselyaev, V.; Speth, J., E-mail: J.Speth@fz-juelich.de

2016-11-15

A short review on the self-consistent RPA based on the energy-density functional of the Skyrme type is given. We also present an extension of the RPA where the coupling of phonons to the single-particle states is considered. Within this approach we present numerical results which are compared with data. The self-consistent approach is compared with the Landau–Migdal theory. Here we derive from the self-consistent ph interaction, the Landau–Migdal parameters as well as their density dependence. In the Appendix a new derivation of the reduced matrix elements of the ph interaction is presented.

COSMOLOGY OF CHAMELEONS WITH POWER-LAW COUPLINGS

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

Mota, David F.; Winther, Hans A.

2011-05-20

In chameleon field theories, a scalar field can couple to matter with gravitational strength and still evade local gravity constraints due to a combination of self-interactions and the couplings to matter. Originally, these theories were proposed with a constant coupling to matter; however, the chameleon mechanism also extends to the case where the coupling becomes field dependent. We study the cosmology of chameleon models with power-law couplings and power-law potentials. It is found that these generalized chameleons, when viable, have a background expansion very close to {Lambda}CDM, but can in some special cases enhance the growth of the linear perturbationsmore » at low redshifts. For the models we consider, it is found that this region of the parameter space is ruled out by local gravity constraints. Imposing a coupling to dark matter only, the local constraints are avoided, and it is possible to have observable signatures on the linear matter perturbations.« less

Renormalization of Collective Modes in Large-Scale Neural Dynamics

NASA Astrophysics Data System (ADS)

Moirogiannis, Dimitrios; Piro, Oreste; Magnasco, Marcelo O.

2017-05-01

The bulk of studies of coupled oscillators use, as is appropriate in Physics, a global coupling constant controlling all individual interactions. However, because as the coupling is increased, the number of relevant degrees of freedom also increases, this setting conflates the strength of the coupling with the effective dimensionality of the resulting dynamics. We propose a coupling more appropriate to neural circuitry, where synaptic strengths are under biological, activity-dependent control and where the coupling strength and the dimensionality can be controlled separately. Here we study a set of N→ ∞ strongly- and nonsymmetrically-coupled, dissipative, powered, rotational dynamical systems, and derive the equations of motion of the reduced system for dimensions 2 and 4. Our setting highlights the statistical structure of the eigenvectors of the connectivity matrix as the fundamental determinant of collective behavior, inheriting from this structure symmetries and singularities absent from the original microscopic dynamics.

Two-dimensional Coupled Petrological-tectonic Modelling of Extensional Basins

NASA Astrophysics Data System (ADS)

Kaus, B. J. P.; Podladchikov, Y. Y.; Connolly, J. A. D.

Most numerical codes that simulate the deformation of a lithosphere assume the den- sity of the lithosphere to be either constant or depend only on temperature and pres- sure. It is, however, well known that rocks undergo phase transformations in response to changes in pressure and temperature. Such phase transformations may substantially alter the bulk properties of the rock (i.e., density, thermal conductivity, thermal ex- pansivity and elastic moduli). Several previous studies demonstrated that the density effects due to phase transitions are indeed large enough to have an impact on the litho- sphere dynamics. These studies were however oversimplified in that they accounted for only one or two schematic discontinuous phase transitions. The current study there- fore takes into account all the reactions that occur for a realistic lithospheric composi- tion. Calculation of the phase diagram and bulk physical properties of the stable phase assemblages for the crust and mantle within the continental lithosphere was done ac- counting for mineral solution behaviour using a free energy minimization program for natural rock compositions. The results of these calculations provide maps of the varia- tions in rock properties as a function of pressure and temperature that are easily incor- porated in any dynamic model computations. In this contribution we implemented a density map in the two-dimensional basin code TECMOD2D. We compare the results of the model with metamorphic reactions with a model without reactions and define some effective parameters that allow the use of a simpler model that still mimics most of the density effects of the metamorphic reactions.

Spontaneous symmetry breaking and electronic and dielectric properties in commensurate La7 /4Sr1 /4CuO4 and La5 /3Sr1 /3NiO4

NASA Astrophysics Data System (ADS)

Petersen, J.; Bechstedt, F.; Furthmüller, J.; Scolfaro, L. M.

2018-05-01

Complex ordered phases involving spin and charge degrees of freedom in condensed matter, such as layered cuprates and nickelates, are exciting but not well understood solid-state phenomena. The rich underlying physics of the overdoped high-temperature superconductor L a7 /4S r1 /4Cu O4 and colossal dielectric constant insulator L a5 /3S r1 /3Ni O4 is studied from first principles within density functional (perturbation) theory, including an effective Hubbard potential U for the exchange and correlation of d orbitals. Charge density wave (CDW) and spin density wave (SDW) orders are found in both materials, where the stripes are commensurate with the lattice. The SDWs are accompanied by complex antiferromagnetic spin arrangements along the stripes. The first series of conduction bands related to the pseudogap observed in the cuprate are found to be directly related to CDW order, while the colossal dielectric constant in the nickelate is demonstrated to be a result of vibronic coupling with CDW order. Differences between the two oxides are related to how the stripes fill with carriers.

Can the Dielectric Constant of Fullerene Derivatives Be Enhanced by Side-Chain Manipulation? A Predictive First-Principles Computational Study.

PubMed

Sami, Selim; Haase, Pi A B; Alessandri, Riccardo; Broer, Ria; Havenith, Remco W A

2018-04-19

The low efficiency of organic photovoltaic (OPV) devices has often been attributed to the strong Coulombic interactions between the electron and hole, impeding the charge separation process. Recently, it has been argued that by increasing the dielectric constant of materials used in OPVs, this strong interaction could be screened. In this work, we report the application of periodic density functional theory together with the coupled perturbed Kohn-Sham method to calculate the electronic contribution to the dielectric constant for fullerene C 60 derivatives, a ubiquitous class of molecules in the field of OPVs. The results show good agreement with experimental data when available and also reveal an important undesirable outcome when manipulating the side chain to maximize the static dielectric constant: in all cases, the electronic contribution to the dielectric constant decreases as the side chain increases in size. This information should encourage both theoreticians and experimentalists to further investigate the relevance of contributions to the dielectric constant from slower processes like vibrations and dipolar reorientations for facilitating the charge separation, because electronically, enlarging the side chain of conventional fullerene derivatives only lowers the dielectric constant, and consequently, their electronic dielectric constant is upper bound by the one of C 60 .

Can the Dielectric Constant of Fullerene Derivatives Be Enhanced by Side-Chain Manipulation? A Predictive First-Principles Computational Study

PubMed Central

2018-01-01

The low efficiency of organic photovoltaic (OPV) devices has often been attributed to the strong Coulombic interactions between the electron and hole, impeding the charge separation process. Recently, it has been argued that by increasing the dielectric constant of materials used in OPVs, this strong interaction could be screened. In this work, we report the application of periodic density functional theory together with the coupled perturbed Kohn–Sham method to calculate the electronic contribution to the dielectric constant for fullerene C60 derivatives, a ubiquitous class of molecules in the field of OPVs. The results show good agreement with experimental data when available and also reveal an important undesirable outcome when manipulating the side chain to maximize the static dielectric constant: in all cases, the electronic contribution to the dielectric constant decreases as the side chain increases in size. This information should encourage both theoreticians and experimentalists to further investigate the relevance of contributions to the dielectric constant from slower processes like vibrations and dipolar reorientations for facilitating the charge separation, because electronically, enlarging the side chain of conventional fullerene derivatives only lowers the dielectric constant, and consequently, their electronic dielectric constant is upper bound by the one of C60. PMID:29561616

UNIVERSE IN A BLACK HOLE IN EINSTEIN–CARTAN GRAVITY

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

Popławski, Nikodem, E-mail: NPoplawski@newhaven.edu

The conservation law for the angular momentum in curved spacetime, consistent with relativistic quantum mechanics, requires that the antisymmetric part of the affine connection (torsion tensor) is a variable in the principle of least action. The coupling between the spin of elementary particles and torsion in the Einstein–Cartan theory of gravity generates gravitational repulsion at extremely high densities in fermionic matter, approximated as a spin fluid, and thus avoids the formation of singularities in black holes. The collapsing matter in a black hole should therefore bounce at a finite density and then expand into a new region of space onmore » the other side of the event horizon, which may be regarded as a nonsingular, closed universe. We show that quantum particle production caused by an extremely high curvature near a bounce can create enormous amounts of matter, produce entropy, and generate a finite period of exponential expansion (inflation) of this universe. This scenario can thus explain inflation without a scalar field and reheating. We show that, depending on the particle production rate, such a universe may undergo several nonsingular bounces until it has enough matter to reach a size at which the cosmological constant starts cosmic acceleration. The last bounce can be regarded as the big bang of this universe.« less

Universe in a Black Hole in Einstein-Cartan Gravity

NASA Astrophysics Data System (ADS)

Popławski, Nikodem

2016-12-01

The conservation law for the angular momentum in curved spacetime, consistent with relativistic quantum mechanics, requires that the antisymmetric part of the affine connection (torsion tensor) is a variable in the principle of least action. The coupling between the spin of elementary particles and torsion in the Einstein-Cartan theory of gravity generates gravitational repulsion at extremely high densities in fermionic matter, approximated as a spin fluid, and thus avoids the formation of singularities in black holes. The collapsing matter in a black hole should therefore bounce at a finite density and then expand into a new region of space on the other side of the event horizon, which may be regarded as a nonsingular, closed universe. We show that quantum particle production caused by an extremely high curvature near a bounce can create enormous amounts of matter, produce entropy, and generate a finite period of exponential expansion (inflation) of this universe. This scenario can thus explain inflation without a scalar field and reheating. We show that, depending on the particle production rate, such a universe may undergo several nonsingular bounces until it has enough matter to reach a size at which the cosmological constant starts cosmic acceleration. The last bounce can be regarded as the big bang of this universe.

Holographic constraints on Bjorken hydrodynamics at finite coupling

NASA Astrophysics Data System (ADS)

DiNunno, Brandon S.; Grozdanov, Sašo; Pedraza, Juan F.; Young, Steve

2017-10-01

In large- N c conformal field theories with classical holographic duals, inverse coupling constant corrections are obtained by considering higher-derivative terms in the corresponding gravity theory. In this work, we use type IIB supergravity and bottom-up Gauss-Bonnet gravity to study the dynamics of boost-invariant Bjorken hydrodynamics at finite coupling. We analyze the time-dependent decay properties of non-local observables (scalar two-point functions and Wilson loops) probing the different models of Bjorken flow and show that they can be expressed generically in terms of a few field theory parameters. In addition, our computations provide an analytically quantifiable probe of the coupling-dependent validity of hydrodynamics at early times in a simple model of heavy-ion collisions, which is an observable closely analogous to the hydrodynamization time of a quark-gluon plasma. We find that to third order in the hydrodynamic expansion, the convergence of hydrodynamics is improved and that generically, as expected from field theory considerations and recent holographic results, the applicability of hydrodynamics is delayed as the field theory coupling decreases.

Communication: On the calculation of time-dependent electron flux within the Born-Oppenheimer approximation: A flux-flux reflection principle

NASA Astrophysics Data System (ADS)

Albert, Julian; Hader, Kilian; Engel, Volker

2017-12-01

It is commonly assumed that the time-dependent electron flux calculated within the Born-Oppenheimer (BO) approximation vanishes. This is not necessarily true if the flux is directly determined from the continuity equation obeyed by the electron density. This finding is illustrated for a one-dimensional model of coupled electronic-nuclear dynamics. There, the BO flux is in perfect agreement with the one calculated from a solution of the time-dependent Schrödinger equation for the coupled motion. A reflection principle is derived where the nuclear BO flux is mapped onto the electronic flux.

Elastic constants of stressed and unstressed materials in the phase-field crystal model

NASA Astrophysics Data System (ADS)

Wang, Zi-Le; Huang, Zhi-Feng; Liu, Zhirong

2018-04-01

A general procedure is developed to investigate the elastic response and calculate the elastic constants of stressed and unstressed materials through continuum field modeling, particularly the phase-field crystal (PFC) models. It is found that for a complete description of system response to elastic deformation, the variations of all the quantities of lattice wave vectors, their density amplitudes (including the corresponding anisotropic variation and degeneracy breaking), the average atomic density, and system volume should be incorporated. The quantitative and qualitative results of elastic constant calculations highly depend on the physical interpretation of the density field used in the model, and also importantly, on the intrinsic pressure that usually pre-exists in the model system. A formulation based on thermodynamics is constructed to account for the effects caused by constant pre-existing stress during the homogeneous elastic deformation, through the introducing of a generalized Gibbs free energy and an effective finite strain tensor used for determining the elastic constants. The elastic properties of both solid and liquid states can be well produced by this unified approach, as demonstrated by an analysis for the liquid state and numerical evaluations for the bcc solid phase. The numerical calculations of bcc elastic constants and Poisson's ratio through this method generate results that are consistent with experimental conditions, and better match the data of bcc Fe given by molecular dynamics simulations as compared to previous work. The general theory developed here is applicable to the study of different types of stressed or unstressed material systems under elastic deformation.

Simulated glass-forming polymer melts: dynamic scattering functions, chain length effects, and mode-coupling theory analysis.

PubMed

Frey, S; Weysser, F; Meyer, H; Farago, J; Fuchs, M; Baschnagel, J

2015-02-01

We present molecular-dynamics simulations for a fully flexible model of polymer melts with different chain length N ranging from short oligomers (N = 4) to values near the entanglement length (N = 64). For these systems we explore the structural relaxation of the supercooled melt near the critical temperature T c of mode-coupling theory (MCT). Coherent and incoherent scattering functions are analyzed in terms of the idealized MCT. For temperatures T > T c we provide evidence for the space-time factorization property of the β relaxation and for the time-temperature superposition principle (TTSP) of the α relaxation, and we also discuss deviations from these predictions for T ≈ T c. For T larger than the smallest temperature where the TTSP holds we perform a quantitative analysis of the dynamics with the asymptotic MCT predictions for the late β regime. Within MCT a key quantity, in addition to T c, is the exponent parameter λ. For the fully flexible polymer models studied we find that λ is independent of N and has a value (λ = 0.735 ) typical of simple glass-forming liquids. On the other hand, the critical temperature increases with chain length toward an asymptotic value T c (∞) . This increase can be described by T c (∞) - T c(N) ∼ 1/N and may be interpreted in terms of the N dependence of the monomer density ρ, if we assume that the MCT glass transition is ruled by a soft-sphere-like constant coupling parameter Γ c = ρ c T c (-1/4), where ρ c is the monomer density at T c. In addition, we also estimate T c from a Hansen-Verlet-like criterion and MCT calculations based on structural input from the simulation. For our polymer model both the Hansen-Verlet criterion and the MCT calculations suggest T c to decrease with increasing chain length, in contrast to the direct analysis of the simulation data.

Coulomb couplings in solubilised light harvesting complex II (LHCII): challenging the ideal dipole approximation from TDDFT calculations.

PubMed

López-Tarifa, P; Liguori, Nicoletta; van den Heuvel, Naudin; Croce, Roberta; Visscher, Lucas

2017-07-19

The light harvesting complex II (LHCII), is a pigment-protein complex responsible for most of the light harvesting in plants. LHCII harvests sunlight and transfers excitation energy to the reaction centre of the photo-system, where the water oxidation process takes place. The energetics of LHCII can be modulated by means of conformational changes allowing a switch from a harvesting to a quenched state. In this state, the excitation energy is no longer transferred but converted into thermal energy to prevent photooxidation. Based on molecular dynamics simulations at the microsecond time scale, we have recently proposed that the switch between different fluorescent states can be probed by correlating shifts in the chromophore-chromophore Coulomb interactions to particular protein movements. However, these findings are based upon calculations in the ideal point dipole approximation (IDA) where the Coulomb couplings are simplified as first order dipole-dipole interactions, also assuming that the chromophore transition dipole moments lay in particular directions of space with constant moduli (FIX-IDA). In this work, we challenge this approximation using the time-dependent density functional theory (TDDFT) combined with the frozen density embedding (FDE) approach. Our aim is to establish up to which limit FIX-IDA can be applied and which chromophore types are better described under this approximation. For that purpose, we use the classical trajectories of solubilised light harvesting complex II (LHCII) we have recently reported [Liguori et al., Sci. Rep., 2015, 5, 15661] and selected three pairs of chromophores containing chlorophyll and carotenoids (Chl and Car): Chla611-Chla612, Chlb606-Chlb607 and Chla612-Lut620. Using the FDE in the Tamm-Dancoff approximation (FDEc-TDA), we show that IDA is accurate enough for predicting Chl-Chl Coulomb couplings. However, the FIX-IDA largely overestimates Chl-Car interactions mainly because the transition dipole for the Cars is not trivially oriented on the polyene chain.

Gas Pressure-Drop Experiment

ERIC Educational Resources Information Center

Luyben, William L.; Tuzla, Kemal

2010-01-01

Most chemical engineering undergraduate laboratories have fluid mechanics experiments in which pressure drops through pipes are measured over a range of Reynolds numbers. The standard fluid is liquid water, which is essentially incompressible. Since density is constant, pressure drop does not depend on the pressure in the pipe. In addition, flow…

Measurement of the ratio of the inclusive 3-jet cross section to the inclusive 2-jet cross section in pp collisions at and first determination of the strong coupling constant in the TeV range

NASA Astrophysics Data System (ADS)

Chatrchyan, S.; Khachatryan, V.; Sirunyan, A. M.; Tumasyan, A.; Adam, W.; Bergauer, T.; Dragicevic, M.; Erö, J.; Fabjan, C.; Friedl, M.; Frühwirth, R.; Ghete, V. M.; Hörmann, N.; Hrubec, J.; Jeitler, M.; Kiesenhofer, W.; Knünz, V.; Krammer, M.; Krätschmer, I.; Liko, D.; Mikulec, I.; Rabady, D.; Rahbaran, B.; Rohringer, C.; Rohringer, H.; Schöfbeck, R.; Strauss, J.; Taurok, A.; Treberer-Treberspurg, W.; Waltenberger, W.; Wulz, C.-E.; Mossolov, V.; Shumeiko, N.; Suarez Gonzalez, J.; Alderweireldt, S.; Bansal, M.; Bansal, S.; Cornelis, T.; De Wolf, E. A.; Janssen, X.; Knutsson, A.; Luyckx, S.; Mucibello, L.; Ochesanu, S.; Roland, B.; Rougny, R.; Van Haevermaet, H.; Van Mechelen, P.; Van Remortel, N.; Van Spilbeeck, A.; Blekman, F.; Blyweert, S.; D'Hondt, J.; Kalogeropoulos, A.; Keaveney, J.; Maes, M.; Olbrechts, A.; Tavernier, S.; Van Doninck, W.; Van Mulders, P.; Van Onsem, G. P.; Villella, I.; Clerbaux, B.; De Lentdecker, G.; Favart, L.; Gay, A. P. R.; Hreus, T.; Léonard, A.; Marage, P. E.; Mohammadi, A.; Reis, T.; Thomas, L.; Vander Velde, C.; Vanlaer, P.; Wang, J.; Adler, V.; Beernaert, K.; Benucci, L.; Cimmino, A.; Costantini, S.; Dildick, S.; Garcia, G.; Klein, B.; Lellouch, J.; Marinov, A.; Mccartin, J.; Ocampo Rios, A. A.; Ryckbosch, D.; Sigamani, M.; Strobbe, N.; Thyssen, F.; Tytgat, M.; Walsh, S.; Yazgan, E.; Zaganidis, N.; Basegmez, S.; Beluffi, C.; Bruno, G.; Castello, R.; Caudron, A.; Ceard, L.; Delaere, C.; du Pree, T.; Favart, D.; Forthomme, L.; Giammanco, A.; Hollar, J.; Lemaitre, V.; Liao, J.; Militaru, O.; Nuttens, C.; Pagano, D.; Pin, A.; Piotrzkowski, K.; Popov, A.; Selvaggi, M.; Vizan Garcia, J. M.; Beliy, N.; Caebergs, T.; Daubie, E.; Hammad, G. H.; Alves, G. A.; Correa Martins Junior, M.; Martins, T.; Pol, M. E.; Souza, M. H. G.; Aldá Júnior, W. L.; Carvalho, W.; Chinellato, J.; Custódio, A.; Da Costa, E. M.; De Jesus Damiao, D.; De Oliveira Martins, C.; Fonseca De Souza, S.; Malbouisson, H.; Malek, M.; Matos Figueiredo, D.; Mundim, L.; Nogima, H.; Prado Da Silva, W. L.; Santoro, A.; Soares Jorge, L.; Sznajder, A.; Tonelli Manganote, E. J.; Vilela Pereira, A.; Anjos, T. S.; Bernardes, C. A.; Dias, F. A.; Fernandez Perez Tomei, T. R.; Gregores, E. M.; Lagana, C.; Marinho, F.; Mercadante, P. G.; Novaes, S. F.; Padula, Sandra S.; Genchev, V.; Iaydjiev, P.; Piperov, S.; Rodozov, M.; Stoykova, S.; Sultanov, G.; Tcholakov, V.; Trayanov, R.; Vutova, M.; Dimitrov, A.; Hadjiiska, R.; Kozhuharov, V.; Litov, L.; Pavlov, B.; Petkov, P.; Bian, J. G.; Chen, G. M.; Chen, H. S.; Jiang, C. H.; Liang, D.; Liang, S.; Meng, X.; Tao, J.; Wang, J.; Wang, X.; Wang, Z.; Xiao, H.; Xu, M.; Asawatangtrakuldee, C.; Ban, Y.; Guo, Y.; Li, Q.; Li, W.; Liu, S.; Mao, Y.; Qian, S. J.; Wang, D.; Zhang, L.; Zou, W.; Avila, C.; Carrillo Montoya, C. A.; Gomez, J. P.; Gomez Moreno, B.; Sanabria, J. C.; Godinovic, N.; Lelas, D.; Plestina, R.; Polic, D.; Puljak, I.; Antunovic, Z.; Kovac, M.; Brigljevic, V.; Duric, S.; Kadija, K.; Luetic, J.; Mekterovic, D.; Morovic, S.; Tikvica, L.; Attikis, A.; Mavromanolakis, G.; Mousa, J.; Nicolaou, C.; Ptochos, F.; Razis, P. A.; Finger, M.; Finger, M.; Assran, Y.; Ellithi Kamel, A.; Mahmoud, M. A.; Mahrous, A.; Radi, A.; Kadastik, M.; Müntel, M.; Murumaa, M.; Raidal, M.; Rebane, L.; Tiko, A.; Eerola, P.; Fedi, G.; Voutilainen, M.; Härkönen, J.; Karimäki, V.; Kinnunen, R.; Kortelainen, M. J.; Lampén, T.; Lassila-Perini, K.; Lehti, S.; Lindén, T.; Luukka, P.; Mäenpää, T.; Peltola, T.; Tuominen, E.; Tuominiemi, J.; Tuovinen, E.; Wendland, L.; Korpela, A.; Tuuva, T.; Besancon, M.; Choudhury, S.; Couderc, F.; Dejardin, M.; Denegri, D.; Fabbro, B.; Faure, J. L.; Ferri, F.; Ganjour, S.; Givernaud, A.; Gras, P.; Hamel de Monchenault, G.; Jarry, P.; Locci, E.; Malcles, J.; Millischer, L.; Nayak, A.; Rander, J.; Rosowsky, A.; Titov, M.; Baffioni, S.; Beaudette, F.; Benhabib, L.; Bianchini, L.; Bluj, M.; Busson, P.; Charlot, C.; Daci, N.; Dahms, T.; Dalchenko, M.; Dobrzynski, L.; Florent, A.; Granier de Cassagnac, R.; Haguenauer, M.; Miné, P.; Mironov, C.; Naranjo, I. N.; Nguyen, M.; Ochando, C.; Paganini, P.; Sabes, D.; Salerno, R.; Sirois, Y.; Veelken, C.; Zabi, A.; Agram, J.-L.; Andrea, J.; Bloch, D.; Bodin, D.; Brom, J.-M.; Chabert, E. C.; Collard, C.; Conte, E.; Drouhin, F.; Fontaine, J.-C.; Gelé, D.; Goerlach, U.; Goetzmann, C.; Juillot, P.; Le Bihan, A.-C.; Van Hove, P.; Beauceron, S.; Beaupere, N.; Boudoul, G.; Brochet, S.; Chasserat, J.; Chierici, R.; Contardo, D.; Depasse, P.; El Mamouni, H.; Fay, J.; Gascon, S.; Gouzevitch, M.; Ille, B.; Kurca, T.; Lethuillier, M.; Mirabito, L.; Perries, S.; Sgandurra, L.; Sordini, V.; Tschudi, Y.; Vander Donckt, M.; Verdier, P.; Viret, S.; Tsamalaidze, Z.; Autermann, C.; Beranek, S.; Calpas, B.; Edelhoff, M.; Feld, L.; Heracleous, N.; Hindrichs, O.; Klein, K.; Merz, J.; Ostapchuk, A.; Perieanu, A.; Raupach, F.; Sammet, J.; Schael, S.; Sprenger, D.; Weber, H.; Wittmer, B.; Zhukov, V.; Ata, M.; Caudron, J.; Dietz-Laursonn, E.; Duchardt, D.; Erdmann, M.; Fischer, R.; Güth, A.; Hebbeker, T.; Heidemann, C.; Hoepfner, K.; Klingebiel, D.; Kreuzer, P.; Merschmeyer, M.; Meyer, A.; Olschewski, M.; Padeken, K.; Papacz, P.; Pieta, H.; Reithler, H.; Schmitz, S. A.; Sonnenschein, L.; Steggemann, J.; Teyssier, D.; Thüer, S.; Weber, M.; Cherepanov, V.; Erdogan, Y.; Flügge, G.; Geenen, H.; Geisler, M.; Haj Ahmad, W.; Hoehle, F.; Kargoll, B.; Kress, T.; Kuessel, Y.; Lingemann, J.; Nowack, A.; Nugent, I. M.; Perchalla, L.; Pooth, O.; Stahl, A.; Aldaya Martin, M.; Asin, I.; Bartosik, N.; Behr, J.; Behrenhoff, W.; Behrens, U.; Bergholz, M.; Bethani, A.; Borras, K.; Burgmeier, A.; Cakir, A.; Calligaris, L.; Campbell, A.; Costanza, F.; Diez Pardos, C.; Dorland, T.; Eckerlin, G.; Eckstein, D.; Flucke, G.; Geiser, A.; Glushkov, I.; Gunnellini, P.; Habib, S.; Hauk, J.; Hellwig, G.; Jung, H.; Kasemann, M.; Katsas, P.; Kleinwort, C.; Kluge, H.; Krämer, M.; Krücker, D.; Kuznetsova, E.; Lange, W.; Leonard, J.; Lipka, K.; Lohmann, W.; Lutz, B.; Mankel, R.; Marfin, I.; Melzer-Pellmann, I.-A.; Meyer, A. B.; Mnich, J.; Mussgiller, A.; Naumann-Emme, S.; Novgorodova, O.; Nowak, F.; Olzem, J.; Perrey, H.; Petrukhin, A.; Pitzl, D.; Raspereza, A.; Ribeiro Cipriano, P. M.; Riedl, C.; Ron, E.; Salfeld-Nebgen, J.; Schmidt, R.; Schoerner-Sadenius, T.; Sen, N.; Stein, M.; Walsh, R.; Wissing, C.; Blobel, V.; Enderle, H.; Erfle, J.; Gebbert, U.; Görner, M.; Gosselink, M.; Haller, J.; Heine, K.; Höing, R. S.; Kaussen, G.; Kirschenmann, H.; Klanner, R.; Lange, J.; Peiffer, T.; Pietsch, N.; Rathjens, D.; Sander, C.; Schettler, H.; Schleper, P.; Schlieckau, E.; Schmidt, A.; Schröder, M.; Schum, T.; Seidel, M.; Sibille, J.; Sola, V.; Stadie, H.; Steinbrück, G.; Thomsen, J.; Vanelderen, L.; Barth, C.; Baus, C.; Berger, J.; Böser, C.; Chwalek, T.; De Boer, W.; Descroix, A.; Dierlamm, A.; Feindt, M.; Guthoff, M.; Hackstein, C.; Hartmann, F.; Hauth, T.; Heinrich, M.; Held, H.; Hoffmann, K. H.; Husemann, U.; Katkov, I.; Komaragiri, J. R.; Kornmayer, A.; Lobelle Pardo, P.; Martschei, D.; Mueller, S.; Müller, Th.; Niegel, M.; Nürnberg, A.; Oberst, O.; Ott, J.; Quast, G.; Rabbertz, K.; Ratnikov, F.; Ratnikova, N.; Röcker, S.; Schilling, F.-P.; Schott, G.; Simonis, H. J.; Stober, F. M.; Troendle, D.; Ulrich, R.; Wagner-Kuhr, J.; Wayand, S.; Weiler, T.; Zeise, M.; Anagnostou, G.; Daskalakis, G.; Geralis, T.; Kesisoglou, S.; Kyriakis, A.; Loukas, D.; Markou, A.; Markou, C.; Ntomari, E.; Gouskos, L.; Mertzimekis, T. J.; Panagiotou, A.; Saoulidou, N.; Stiliaris, E.; Aslanoglou, X.; Evangelou, I.; Flouris, G.; Foudas, C.; Kokkas, P.; Manthos, N.; Papadopoulos, I.; Paradas, E.; Bencze, G.; Hajdu, C.; Hidas, P.; Horvath, D.; Radics, B.; Sikler, F.; Veszpremi, V.; Vesztergombi, G.; Zsigmond, A. J.; Beni, N.; Czellar, S.; Molnar, J.; Palinkas, J.; Szillasi, Z.; Karancsi, J.; Raics, P.; Trocsanyi, Z. L.; Ujvari, B.; Beri, S. B.; Bhatnagar, V.; Dhingra, N.; Gupta, R.; Kaur, M.; Mehta, M. Z.; Mittal, M.; Nishu, N.; Saini, L. K.; Sharma, A.; Singh, J. B.; Kumar, Ashok; Kumar, Arun; Ahuja, S.; Bhardwaj, A.; Choudhary, B. C.; Malhotra, S.; Naimuddin, M.; Ranjan, K.; Saxena, P.; Sharma, V.; Shivpuri, R. K.; Banerjee, S.; Bhattacharya, S.; Chatterjee, K.; Dutta, S.; Gomber, B.; Jain, Sa.; Jain, Sh.; Khurana, R.; Modak, A.; Mukherjee, S.; Roy, D.; Sarkar, S.; Sharan, M.; Abdulsalam, A.; Dutta, D.; Kailas, S.; Kumar, V.; Mohanty, A. K.; Pant, L. M.; Shukla, P.; Topkar, A.; Aziz, T.; Chatterjee, R. M.; Ganguly, S.; Guchait, M.; Gurtu, A.; Maity, M.; Majumder, G.; Mazumdar, K.; Mohanty, G. B.; Parida, B.; Sudhakar, K.; Wickramage, N.; Banerjee, S.; Dugad, S.; Arfaei, H.; Bakhshiansohi, H.; Etesami, S. M.; Fahim, A.; Hesari, H.; Jafari, A.; Khakzad, M.; Mohammadi Najafabadi, M.; Paktinat Mehdiabadi, S.; Safarzadeh, B.; Zeinali, M.; Grunewald, M.; Abbrescia, M.; Barbone, L.; Calabria, C.; Chhibra, S. S.; Colaleo, A.; Creanza, D.; De Filippis, N.; De Palma, M.; Fiore, L.; Iaselli, G.; Maggi, G.; Maggi, M.; Marangelli, B.; My, S.; Nuzzo, S.; Pacifico, N.; Pompili, A.; Pugliese, G.; Selvaggi, G.; Silvestris, L.; Singh, G.; Venditti, R.; Verwilligen, P.; Zito, G.; Abbiendi, G.; Benvenuti, A. C.; Bonacorsi, D.; Braibant-Giacomelli, S.; Brigliadori, L.; Campanini, R.; Capiluppi, P.; Castro, A.; Cavallo, F. R.; Cuffiani, M.; Dallavalle, G. M.; Fabbri, F.; Fanfani, A.; Fasanella, D.; Giacomelli, P.; Grandi, C.; Guiducci, L.; Marcellini, S.; Masetti, G.; Meneghelli, M.; Montanari, A.; Navarria, F. L.; Odorici, F.; Perrotta, A.; Primavera, F.; Rossi, A. M.; Rovelli, T.; Siroli, G. P.; Tosi, N.; Travaglini, R.; Albergo, S.; Chiorboli, M.; Costa, S.; Potenza, R.; Tricomi, A.; Tuve, C.; Barbagli, G.; Ciulli, V.; Civinini, C.; D'Alessandro, R.; Focardi, E.; Frosali, S.; Gallo, E.; Gonzi, S.; Lenzi, P.; Meschini, M.; Paoletti, S.; Sguazzoni, G.; Tropiano, A.; Benussi, L.; Bianco, S.; Fabbri, F.; Piccolo, D.; Fabbricatore, P.; Musenich, R.; Tosi, S.; Benaglia, A.; De Guio, F.; Di Matteo, L.; Fiorendi, S.; Gennai, S.; Ghezzi, A.; Govoni, P.; Lucchini, M. T.; Malvezzi, S.; Manzoni, R. A.; Martelli, A.; Massironi, A.; Menasce, D.; Moroni, L.; Paganoni, M.; Pedrini, D.; Ragazzi, S.; Redaelli, N.; Tabarelli de Fatis, T.; Buontempo, S.; Cavallo, N.; De Cosa, A.; Fabozzi, F.; Iorio, A. O. M.; Lista, L.; Meola, S.; Merola, M.; Paolucci, P.; Azzi, P.; Bacchetta, N.; Bellan, P.; Biasotto, M.; Bisello, D.; Branca, A.; Carlin, R.; Checchia, P.; Dorigo, T.; Fanzago, F.; Galanti, M.; Gasparini, F.; Gasparini, U.; Giubilato, P.; Gonella, F.; Gozzelino, A.; Kanishchev, K.; Lacaprara, S.; Lazzizzera, I.; Margoni, M.; Meneguzzo, A. T.; Montecassiano, F.; Pazzini, J.; Pozzobon, N.; Ronchese, P.; Sgaravatto, M.; Simonetto, F.; Torassa, E.; Tosi, M.; Zotto, P.; Gabusi, M.; Ratti, S. P.; Riccardi, C.; Vitulo, P.; Biasini, M.; Bilei, G. M.; Fanò, L.; Lariccia, P.; Mantovani, G.; Menichelli, M.; Nappi, A.; Romeo, F.; Saha, A.; Santocchia, A.; Spiezia, A.; Androsov, K.; Azzurri, P.; Bagliesi, G.; Boccali, T.; Broccolo, G.; Castaldi, R.; D'Agnolo, R. T.; Dell'Orso, R.; Fiori, F.; Foà, L.; Giassi, A.; Kraan, A.; Ligabue, F.; Lomtadze, T.; Martini, L.; Messineo, A.; Palla, F.; Rizzi, A.; Serban, A. T.; Spagnolo, P.; Squillacioti, P.; Tenchini, R.; Tonelli, G.; Venturi, A.; Verdini, P. G.; Vernieri, C.; Barone, L.; Cavallari, F.; Del Re, D.; Diemoz, M.; Fanelli, C.; Grassi, M.; Longo, E.; Margaroli, F.; Meridiani, P.; Micheli, F.; Nourbakhsh, S.; Organtini, G.; Paramatti, R.; Rahatlou, S.; Soffi, L.; Amapane, N.; Arcidiacono, R.; Argiro, S.; Arneodo, M.; Biino, C.; Cartiglia, N.; Casasso, S.; Costa, M.; Dellacasa, G.; Demaria, N.; Mariotti, C.; Maselli, S.; Migliore, E.; Monaco, V.; Musich, M.; Obertino, M. M.; Pastrone, N.; Pelliccioni, M.; Potenza, A.; Romero, A.; Ruspa, M.; Sacchi, R.; Solano, A.; Staiano, A.; Tamponi, U.; Belforte, S.; Candelise, V.; Casarsa, M.; Cossutti, F.; Della Ricca, G.; Gobbo, B.; La Licata, C.; Marone, M.; Montanino, D.; Penzo, A.; Schizzi, A.; Zanetti, A.; Kim, T. Y.; Nam, S. K.; Chang, S.; Kim, D. H.; Kim, G. N.; Kim, J. E.; Kong, D. J.; Oh, Y. D.; Park, H.; Son, D. C.; Kim, J. Y.; Kim, Zero J.; Song, S.; Choi, S.; Gyun, D.; Hong, B.; Jo, M.; Kim, H.; Kim, T. J.; Lee, K. S.; Park, S. K.; Roh, Y.; Choi, M.; Kim, J. H.; Park, C.; Park, I. C.; Park, S.; Ryu, G.; Choi, Y.; Choi, Y. K.; Goh, J.; Kim, M. S.; Kwon, E.; Lee, B.; Lee, J.; Lee, S.; Seo, H.; Yu, I.; Grigelionis, I.; Juodagalvis, A.; Castilla-Valdez, H.; De La Cruz-Burelo, E.; Heredia-de La Cruz, I.; Lopez-Fernandez, R.; Martínez-Ortega, J.; Sanchez-Hernandez, A.; Villasenor-Cendejas, L. M.; Carrillo Moreno, S.; Vazquez Valencia, F.; Salazar Ibarguen, H. A.; Casimiro Linares, E.; Morelos Pineda, A.; Reyes-Santos, M. A.; Krofcheck, D.; Bell, A. J.; Butler, P. H.; Doesburg, R.; Reucroft, S.; Silverwood, H.; Ahmad, M.; Asghar, M. I.; Butt, J.; Hoorani, H. R.; Khalid, S.; Khan, W. A.; Khurshid, T.; Qazi, S.; Shah, M. A.; Shoaib, M.; Bialkowska, H.; Boimska, B.; Frueboes, T.; Górski, M.; Kazana, M.; Nawrocki, K.; Romanowska-Rybinska, K.; Szleper, M.; Wrochna, G.; Zalewski, P.; Brona, G.; Bunkowski, K.; Cwiok, M.; Dominik, W.; Doroba, K.; Kalinowski, A.; Konecki, M.; Krolikowski, J.; Misiura, M.; Wolszczak, W.; Almeida, N.; Bargassa, P.; David, A.; Faccioli, P.; Ferreira Parracho, P. G.; Gallinaro, M.; Rodrigues Antunes, J.; Seixas, J.; Varela, J.; Vischia, P.; Bunin, P.; Gavrilenko, M.; Golutvin, I.; Gorbunov, I.; Kamenev, A.; Karjavin, V.; Konoplyanikov, V.; Kozlov, G.; Lanev, A.; Malakhov, A.; Matveev, V.; Moisenz, P.; Palichik, V.; Perelygin, V.; Shmatov, S.; Skatchkov, N.; Smirnov, V.; Zarubin, A.; Evstyukhin, S.; Golovtsov, V.; Ivanov, Y.; Kim, V.; Levchenko, P.; Murzin, V.; Oreshkin, V.; Smirnov, I.; Sulimov, V.; Uvarov, L.; Vavilov, S.; Vorobyev, A.; Vorobyev, An.; Andreev, Yu.; Dermenev, A.; Gninenko, S.; Golubev, N.; Kirsanov, M.; Krasnikov, N.; Pashenkov, A.; Tlisov, D.; Toropin, A.; Epshteyn, V.; Erofeeva, M.; Gavrilov, V.; Lychkovskaya, N.; Popov, V.; Safronov, G.; Semenov, S.; Spiridonov, A.; Stolin, V.; Vlasov, E.; Zhokin, A.; Andreev, V.; Azarkin, M.; Dremin, I.; Kirakosyan, M.; Leonidov, A.; Mesyats, G.; Rusakov, S. V.; Vinogradov, A.; Belyaev, A.; Boos, E.; Dubinin, M.; Dudko, L.; Ershov, A.; Gribushin, A.; Klyukhin, V.; Kodolova, O.; Lokhtin, I.; Markina, A.; Obraztsov, S.; Petrushanko, S.; Savrin, V.; Snigirev, A.; Azhgirey, I.; Bayshev, I.; Bitioukov, S.; Kachanov, V.; Kalinin, A.; Konstantinov, D.; Krychkine, V.; Petrov, V.; Ryutin, R.; Sobol, A.; Tourtchanovitch, L.; Troshin, S.; Tyurin, N.; Uzunian, A.; Volkov, A.; Adzic, P.; Ekmedzic, M.; Krpic, D.; Milosevic, J.; Aguilar-Benitez, M.; Alcaraz Maestre, J.; Battilana, C.; Calvo, E.; Cerrada, M.; Chamizo Llatas, M.; Colino, N.; De La Cruz, B.; Delgado Peris, A.; Domínguez Vázquez, D.; Fernandez Bedoya, C.; Fernández Ramos, J. P.; Ferrando, A.; Flix, J.; Fouz, M. C.; Garcia-Abia, P.; Gonzalez Lopez, O.; Goy Lopez, S.; Hernandez, J. M.; Josa, M. I.; Merino, G.; Navarro De Martino, E.; Puerta Pelayo, J.; Quintario Olmeda, A.; Redondo, I.; Romero, L.; Santaolalla, J.; Soares, M. S.; Willmott, C.; Albajar, C.; de Trocóniz, J. F.; Brun, H.; Cuevas, J.; Fernandez Menendez, J.; Folgueras, S.; Gonzalez Caballero, I.; Lloret Iglesias, L.; Piedra Gomez, J.; Brochero Cifuentes, J. A.; Cabrillo, I. J.; Calderon, A.; Chuang, S. H.; Duarte Campderros, J.; Fernandez, M.; Gomez, G.; Gonzalez Sanchez, J.; Graziano, A.; Jorda, C.; Lopez Virto, A.; Marco, J.; Marco, R.; Martinez Rivero, C.; Matorras, F.; Munoz Sanchez, F. J.; Rodrigo, T.; Rodríguez-Marrero, A. Y.; Ruiz-Jimeno, A.; Scodellaro, L.; Vila, I.; Vilar Cortabitarte, R.; Abbaneo, D.; Auffray, E.; Auzinger, G.; Bachtis, M.; Baillon, P.; Ball, A. H.; Barney, D.; Bendavid, J.; Benitez, J. F.; Bernet, C.; Bianchi, G.; Bloch, P.; Bocci, A.; Bonato, A.; Bondu, O.; Botta, C.; Breuker, H.; Camporesi, T.; Cerminara, G.; Christiansen, T.; Coarasa Perez, J. A.; Colafranceschi, S.; d'Enterria, D.; Dabrowski, A.; De Roeck, A.; De Visscher, S.; Di Guida, S.; Dobson, M.; Dupont-Sagorin, N.; Elliott-Peisert, A.; Eugster, J.; Funk, W.; Georgiou, G.; Giffels, M.; Gigi, D.; Gill, K.; Giordano, D.; Girone, M.; Giunta, M.; Glege, F.; Gomez-Reino Garrido, R.; Gowdy, S.; Guida, R.; Hammer, J.; Hansen, M.; Harris, P.; Hartl, C.; Hegner, B.; Hinzmann, A.; Innocente, V.; Janot, P.; Kaadze, K.; Karavakis, E.; Kousouris, K.; Krajczar, K.; Lecoq, P.; Lee, Y.-J.; Lourenço, C.; Magini, N.; Malberti, M.; Malgeri, L.; Mannelli, M.; Masetti, L.; Meijers, F.; Mersi, S.; Meschi, E.; Moser, R.; Mulders, M.; Musella, P.; Nesvold, E.; Orsini, L.; Palencia Cortezon, E.; Perez, E.; Perrozzi, L.; Petrilli, A.; Pfeiffer, A.; Pierini, M.; Pimiä, M.; Piparo, D.; Polese, G.; Quertenmont, L.; Racz, A.; Reece, W.; Rojo, J.; Rolandi, G.; Rovelli, C.; Rovere, M.; Sakulin, H.; Santanastasio, F.; Schäfer, C.; Schwick, C.; Segoni, I.; Sekmen, S.; Sharma, A.; Siegrist, P.; Silva, P.; Simon, M.; Sphicas, P.; Spiga, D.; Stoye, M.; Tsirou, A.; Veres, G. I.; Vlimant, J. R.; Wöhri, H. K.; Worm, S. D.; Zeuner, W. D.; Bertl, W.; Deiters, K.; Erdmann, W.; Gabathuler, K.; Horisberger, R.; Ingram, Q.; Kaestli, H. C.; König, S.; Kotlinski, D.; Langenegger, U.; Meier, F.; Renker, D.; Rohe, T.; Bachmair, F.; Bäni, L.; Bortignon, P.; Buchmann, M. A.; Casal, B.; Chanon, N.; Deisher, A.; Dissertori, G.; Dittmar, M.; Donegà, M.; Dünser, M.; Eller, P.; Grab, C.; Hits, D.; Lecomte, P.; Lustermann, W.; Marini, A. C.; Martinez Ruiz del Arbol, P.; Mohr, N.; Moortgat, F.; Nägeli, C.; Nef, P.; Nessi-Tedaldi, F.; Pandolfi, F.; Pape, L.; Pauss, F.; Peruzzi, M.; Ronga, F. J.; Rossini, M.; Sala, L.; Sanchez, A. K.; Starodumov, A.; Stieger, B.; Takahashi, M.; Tauscher, L.; Thea, A.; Theofilatos, K.; Treille, D.; Urscheler, C.; Wallny, R.; Weber, H. A.; Amsler, C.; Chiochia, V.; Favaro, C.; Ivova Rikova, M.; Kilminster, B.; Millan Mejias, B.; Otiougova, P.; Robmann, P.; Snoek, H.; Taroni, S.; Tupputi, S.; Verzetti, M.; Cardaci, M.; Chen, K. H.; Ferro, C.; Kuo, C. M.; Li, S. W.; Lin, W.; Lu, Y. J.; Volpe, R.; Yu, S. S.; Bartalini, P.; Chang, P.; Chang, Y. H.; Chang, Y. W.; Chao, Y.; Chen, K. F.; Dietz, C.; Grundler, U.; Hou, W.-S.; Hsiung, Y.; Kao, K. Y.; Lei, Y. J.; Lu, R.-S.; Majumder, D.; Petrakou, E.; Shi, X.; Shiu, J. G.; Tzeng, Y. M.; Wang, M.; Asavapibhop, B.; Suwonjandee, N.; Adiguzel, A.; Bakirci, M. N.; Cerci, S.; Dozen, C.; Dumanoglu, I.; Eskut, E.; Girgis, S.; Gokbulut, G.; Gurpinar, E.; Hos, I.; Kangal, E. E.; Kayis Topaksu, A.; Onengut, G.; Ozdemir, K.; Ozturk, S.; Polatoz, A.; Sogut, K.; Sunar Cerci, D.; Tali, B.; Topakli, H.; Vergili, M.; Akin, I. V.; Aliev, T.; Bilin, B.; Bilmis, S.; Deniz, M.; Gamsizkan, H.; Guler, A. M.; Karapinar, G.; Ocalan, K.; Ozpineci, A.; Serin, M.; Sever, R.; Surat, U. E.; Yalvac, M.; Zeyrek, M.; Gülmez, E.; Isildak, B.; Kaya, M.; Kaya, O.; Ozkorucuklu, S.; Sonmez, N.; Bahtiyar, H.; Barlas, E.; Cankocak, K.; Günaydin, Y. O.; Vardarlı, F. I.; Yücel, M.; Levchuk, L.; Sorokin, P.; Brooke, J. J.; Clement, E.; Cussans, D.; Flacher, H.; Frazier, R.; Goldstein, J.; Grimes, M.; Heath, G. P.; Heath, H. F.; Kreczko, L.; Metson, S.; Newbold, D. M.; Nirunpong, K.; Poll, A.; Senkin, S.; Smith, V. J.; Williams, T.; Basso, L.; Bell, K. W.; Belyaev, A.; Brew, C.; Brown, R. M.; Cockerill, D. J. A.; Coughlan, J. A.; Harder, K.; Harper, S.; Jackson, J.; Olaiya, E.; Petyt, D.; Radburn-Smith, B. C.; Shepherd-Themistocleous, C. H.; Tomalin, I. R.; Womersley, W. J.; Bainbridge, R.; Buchmuller, O.; Burton, D.; Colling, D.; Cripps, N.; Cutajar, M.; Dauncey, P.; Davies, G.; Della Negra, M.; Ferguson, W.; Fulcher, J.; Futyan, D.; Gilbert, A.; Guneratne Bryer, A.; Hall, G.; Hatherell, Z.; Hays, J.; Iles, G.; Jarvis, M.; Karapostoli, G.; Kenzie, M.; Lane, R.; Lucas, R.; Lyons, L.; Magnan, A.-M.; Marrouche, J.; Mathias, B.; Nandi, R.; Nash, J.; Nikitenko, A.; Pela, J.; Pesaresi, M.; Petridis, K.; Pioppi, M.; Raymond, D. M.; Rogerson, S.; Rose, A.; Seez, C.; Sharp, P.; Sparrow, A.; Tapper, A.; Vazquez Acosta, M.; Virdee, T.; Wakefield, S.; Wardle, N.; Whyntie, T.; Chadwick, M.; Cole, J. E.; Hobson, P. R.; Khan, A.; Kyberd, P.; Leggat, D.; Leslie, D.; Martin, W.; Reid, I. D.; Symonds, P.; Teodorescu, L.; Turner, M.; Dittmann, J.; Hatakeyama, K.; Kasmi, A.; Liu, H.; Scarborough, T.; Charaf, O.; Cooper, S. I.; Henderson, C.; Rumerio, P.; Avetisyan, A.; Bose, T.; Fantasia, C.; Heister, A.; Lawson, P.; Lazic, D.; Rohlf, J.; Sperka, D.; John, J. St.; Sulak, L.; Alimena, J.; Bhattacharya, S.; Christopher, G.; Cutts, D.; Demiragli, Z.; Ferapontov, A.; Garabedian, A.; Heintz, U.; Kukartsev, G.; Laird, E.; Landsberg, G.; Luk, M.; Narain, M.; Segala, M.; Sinthuprasith, T.; Speer, T.; Breedon, R.; Breto, G.; Calderon De La Barca Sanchez, M.; Chauhan, S.; Chertok, M.; Conway, J.; Conway, R.; Cox, P. T.; Erbacher, R.; Gardner, M.; Houtz, R.; Ko, W.; Kopecky, A.; Lander, R.; Mall, O.; Miceli, T.; Nelson, R.; Pellett, D.; Ricci-Tam, F.; Rutherford, B.; Searle, M.; Smith, J.; Squires, M.; Tripathi, M.; Wilbur, S.; Yohay, R.; Andreev, V.; Cline, D.; Cousins, R.; Erhan, S.; Everaerts, P.; Farrell, C.; Felcini, M.; Hauser, J.; Ignatenko, M.; Jarvis, C.; Rakness, G.; Schlein, P.; Takasugi, E.; Traczyk, P.; Valuev, V.; Weber, M.; Babb, J.; Clare, R.; Dinardo, M. E.; Ellison, J.; Gary, J. W.; Giordano, F.; Hanson, G.; Liu, H.; Long, O. R.; Luthra, A.; Nguyen, H.; Paramesvaran, S.; Sturdy, J.; Sumowidagdo, S.; Wilken, R.; Wimpenny, S.; Andrews, W.; Branson, J. G.; Cerati, G. B.; Cittolin, S.; Evans, D.; Holzner, A.; Kelley, R.; Lebourgeois, M.; Letts, J.; Macneill, I.; Mangano, B.; Padhi, S.; Palmer, C.; Petrucciani, G.; Pieri, M.; Sani, M.; Sharma, V.; Simon, S.; Sudano, E.; Tadel, M.; Tu, Y.; Vartak, A.; Wasserbaech, S.; Würthwein, F.; Yagil, A.; Yoo, J.; Barge, D.; Bellan, R.; Campagnari, C.; D'Alfonso, M.; Danielson, T.; Flowers, K.; Geffert, P.; George, C.; Golf, F.; Incandela, J.; Justus, C.; Kalavase, P.; Kovalskyi, D.; Krutelyov, V.; Lowette, S.; Magaña Villalba, R.; Mccoll, N.; Pavlunin, V.; Ribnik, J.; Richman, J.; Rossin, R.; Stuart, D.; To, W.; West, C.; Apresyan, A.; Bornheim, A.; Bunn, J.; Chen, Y.; Di Marco, E.; Duarte, J.; Kcira, D.; Ma, Y.; Mott, A.; Newman, H. B.; Rogan, C.; Spiropulu, M.; Timciuc, V.; Veverka, J.; Wilkinson, R.; Xie, S.; Yang, Y.; Zhu, R. Y.; Azzolini, V.; Calamba, A.; Carroll, R.; Ferguson, T.; Iiyama, Y.; Jang, D. W.; Liu, Y. F.; Paulini, M.; Russ, J.; Vogel, H.; Vorobiev, I.; Cumalat, J. P.; Drell, B. R.; Ford, W. T.; Gaz, A.; Luiggi Lopez, E.; Nauenberg, U.; Smith, J. G.; Stenson, K.; Ulmer, K. A.; Wagner, S. R.; Alexander, J.; Chatterjee, A.; Eggert, N.; Gibbons, L. K.; Hopkins, W.; Khukhunaishvili, A.; Kreis, B.; Mirman, N.; Nicolas Kaufman, G.; Patterson, J. R.; Ryd, A.; Salvati, E.; Sun, W.; Teo, W. D.; Thom, J.; Thompson, J.; Tucker, J.; Weng, Y.; Winstrom, L.; Wittich, P.; Winn, D.; Abdullin, S.; Albrow, M.; Anderson, J.; Apollinari, G.; Bauerdick, L. A. T.; Beretvas, A.; Berryhill, J.; Bhat, P. C.; Burkett, K.; Butler, J. N.; Chetluru, V.; Cheung, H. W. K.; Chlebana, F.; Cihangir, S.; Elvira, V. D.; Fisk, I.; Freeman, J.; Gao, Y.; Gottschalk, E.; Gray, L.; Green, D.; Gutsche, O.; Harris, R. M.; Hirschauer, J.; Hooberman, B.; Jindariani, S.; Johnson, M.; Joshi, U.; Klima, B.; Kunori, S.; Kwan, S.; Linacre, J.; Lincoln, D.; Lipton, R.; Lykken, J.; Maeshima, K.; Marraffino, J. M.; Martinez Outschoorn, V. I.; Maruyama, S.; Mason, D.; McBride, P.; Mishra, K.; Mrenna, S.; Musienko, Y.; Newman-Holmes, C.; O'Dell, V.; Prokofyev, O.; Sexton-Kennedy, E.; Sharma, S.; Spalding, W. J.; Spiegel, L.; Taylor, L.; Tkaczyk, S.; Tran, N. V.; Uplegger, L.; Vaandering, E. W.; Vidal, R.; Whitmore, J.; Wu, W.; Yang, F.; Yun, J. C.; Acosta, D.; Avery, P.; Bourilkov, D.; Chen, M.; Cheng, T.; Das, S.; De Gruttola, M.; Di Giovanni, G. P.; Dobur, D.; Drozdetskiy, A.; Field, R. D.; Fisher, M.; Fu, Y.; Furic, I. K.; Hugon, J.; Kim, B.; Konigsberg, J.; Korytov, A.; Kropivnitskaya, A.; Kypreos, T.; Low, J. F.; Matchev, K.; Milenovic, P.; Mitselmakher, G.; Muniz, L.; Remington, R.; Rinkevicius, A.; Skhirtladze, N.; Snowball, M.; Yelton, J.; Zakaria, M.; Gaultney, V.; Hewamanage, S.; Lebolo, L. M.; Linn, S.; Markowitz, P.; Martinez, G.; Rodriguez, J. L.; Adams, T.; Askew, A.; Bochenek, J.; Chen, J.; Diamond, B.; Gleyzer, S. V.; Haas, J.; Hagopian, S.; Hagopian, V.; Johnson, K. F.; Prosper, H.; Veeraraghavan, V.; Weinberg, M.; Baarmand, M. M.; Dorney, B.; Hohlmann, M.; Kalakhety, H.; Yumiceva, F.; Adams, M. R.; Apanasevich, L.; Bazterra, V. E.; Betts, R. R.; Bucinskaite, I.; Callner, J.; Cavanaugh, R.; Evdokimov, O.; Gauthier, L.; Gerber, C. E.; Hofman, D. J.; Khalatyan, S.; Kurt, P.; Lacroix, F.; Moon, D. H.; O'Brien, C.; Silkworth, C.; Strom, D.; Turner, P.; Varelas, N.; Akgun, U.; Albayrak, E. A.; Bilki, B.; Clarida, W.; Dilsiz, K.; Duru, F.; Griffiths, S.; Merlo, J.-P.; Mermerkaya, H.; Mestvirishvili, A.; Moeller, A.; Nachtman, J.; Newsom, C. R.; Ogul, H.; Onel, Y.; Ozok, F.; Sen, S.; Tan, P.; Tiras, E.; Wetzel, J.; Yetkin, T.; Yi, K.; Barnett, B. A.; Blumenfeld, B.; Bolognesi, S.; Fehling, D.; Giurgiu, G.; Gritsan, A. V.; Hu, G.; Maksimovic, P.; Swartz, M.; Whitbeck, A.; Baringer, P.; Bean, A.; Benelli, G.; Kenny, R. P., III; Murray, M.; Noonan, D.; Sanders, S.; Stringer, R.; Wood, J. S.; Barfuss, A. F.; Chakaberia, I.; Ivanov, A.; Khalil, S.; Makouski, M.; Maravin, Y.; Shrestha, S.; Svintradze, I.; Gronberg, J.; Lange, D.; Rebassoo, F.; Wright, D.; Baden, A.; Calvert, B.; Eno, S. C.; Gomez, J. A.; Hadley, N. J.; Kellogg, R. G.; Kolberg, T.; Lu, Y.; Marionneau, M.; Mignerey, A. C.; Pedro, K.; Peterman, A.; Skuja, A.; Temple, J.; Tonjes, M. B.; Tonwar, S. C.; Apyan, A.; Bauer, G.; Busza, W.; Butz, E.; Cali, I. A.; Chan, M.; Dutta, V.; Gomez Ceballos, G.; Goncharov, M.; Kim, Y.; Klute, M.; Lai, Y. S.; Levin, A.; Luckey, P. D.; Ma, T.; Nahn, S.; Paus, C.; Ralph, D.; Roland, C.; Roland, G.; Stephans, G. S. F.; Stöckli, F.; Sumorok, K.; Sung, K.; Velicanu, D.; Wolf, R.; Wyslouch, B.; Yang, M.; Yilmaz, Y.; Yoon, A. S.; Zanetti, M.; Zhukova, V.; Dahmes, B.; De Benedetti, A.; Franzoni, G.; Gude, A.; Haupt, J.; Kao, S. C.; Klapoetke, K.; Kubota, Y.; Mans, J.; Pastika, N.; Rusack, R.; Sasseville, M.; Singovsky, A.; Tambe, N.; Turkewitz, J.; Cremaldi, L. M.; Kroeger, R.; Perera, L.; Rahmat, R.; Sanders, D. A.; Summers, D.; Avdeeva, E.; Bloom, K.; Bose, S.; Claes, D. R.; Dominguez, A.; Eads, M.; Gonzalez Suarez, R.; Keller, J.; Kravchenko, I.; Lazo-Flores, J.; Malik, S.; Snow, G. R.; Dolen, J.; Godshalk, A.; Iashvili, I.; Jain, S.; Kharchilava, A.; Kumar, A.; Rappoccio, S.; Wan, Z.; Alverson, G.; Barberis, E.; Baumgartel, D.; Chasco, M.; Haley, J.; Nash, D.; Orimoto, T.; Trocino, D.; Wood, D.; Zhang, J.; Anastassov, A.; Hahn, K. A.; Kubik, A.; Lusito, L.; Mucia, N.; Odell, N.; Pollack, B.; Pozdnyakov, A.; Schmitt, M.; Stoynev, S.; Velasco, M.; Won, S.; Berry, D.; Brinkerhoff, A.; Chan, K. M.; Hildreth, M.; Jessop, C.; Karmgard, D. J.; Kolb, J.; Lannon, K.; Luo, W.; Lynch, S.; Marinelli, N.; Morse, D. M.; Pearson, T.; Planer, M.; Ruchti, R.; Slaunwhite, J.; Valls, N.; Wayne, M.; Wolf, M.; Antonelli, L.; Bylsma, B.; Durkin, L. S.; Hill, C.; Hughes, R.; Kotov, K.; Ling, T. Y.; Puigh, D.; Rodenburg, M.; Smith, G.; Vuosalo, C.; Williams, G.; Winer, B. L.; Wolfe, H.; Berry, E.; Elmer, P.; Halyo, V.; Hebda, P.; Hegeman, J.; Hunt, A.; Jindal, P.; Koay, S. A.; Lopes Pegna, D.; Lujan, P.; Marlow, D.; Medvedeva, T.; Mooney, M.; Olsen, J.; Piroué, P.; Quan, X.; Raval, A.; Saka, H.; Stickland, D.; Tully, C.; Werner, J. S.; Zenz, S. C.; Zuranski, A.; Brownson, E.; Lopez, A.; Mendez, H.; Ramirez Vargas, J. E.; Alagoz, E.; Benedetti, D.; Bolla, G.; Bortoletto, D.; De Mattia, M.; Everett, A.; Hu, Z.; Jones, M.; Jung, K.; Koybasi, O.; Kress, M.; Leonardo, N.; Maroussov, V.; Merkel, P.; Miller, D. H.; Neumeister, N.; Shipsey, I.; Silvers, D.; Svyatkovskiy, A.; Vidal Marono, M.; Wang, F.; Xu, L.; Yoo, H. D.; Zablocki, J.; Zheng, Y.; Guragain, S.; Parashar, N.; Adair, A.; Akgun, B.; Ecklund, K. M.; Geurts, F. J. M.; Li, W.; Padley, B. P.; Redjimi, R.; Roberts, J.; Zabel, J.; Betchart, B.; Bodek, A.; Covarelli, R.; de Barbaro, P.; Demina, R.; Eshaq, Y.; Ferbel, T.; Garcia-Bellido, A.; Goldenzweig, P.; Han, J.; Harel, A.; Miner, D. C.; Petrillo, G.; Vishnevskiy, D.; Zielinski, M.; Bhatti, A.; Ciesielski, R.; Demortier, L.; Goulianos, K.; Lungu, G.; Malik, S.; Mesropian, C.; Arora, S.; Barker, A.; Chou, J. P.; Contreras-Campana, C.; Contreras-Campana, E.; Duggan, D.; Ferencek, D.; Gershtein, Y.; Gray, R.; Halkiadakis, E.; Hidas, D.; Lath, A.; Panwalkar, S.; Park, M.; Patel, R.; Rekovic, V.; Robles, J.; Rose, K.; Salur, S.; Schnetzer, S.; Seitz, C.; Somalwar, S.; Stone, R.; Thomas, S.; Walker, M.; Cerizza, G.; Hollingsworth, M.; Spanier, S.; Yang, Z. C.; York, A.; Eusebi, R.; Flanagan, W.; Gilmore, J.; Kamon, T.; Khotilovich, V.; Montalvo, R.; Osipenkov, I.; Pakhotin, Y.; Perloff, A.; Roe, J.; Safonov, A.; Sakuma, T.; Suarez, I.; Tatarinov, A.; Toback, D.; Akchurin, N.; Damgov, J.; Dragoiu, C.; Dudero, P. R.; Jeong, C.; Kovitanggoon, K.; Lee, S. W.; Libeiro, T.; Volobouev, I.; Appelt, E.; Delannoy, A. G.; Greene, S.; Gurrola, A.; Johns, W.; Maguire, C.; Mao, Y.; Melo, A.; Sharma, M.; Sheldon, P.; Snook, B.; Tuo, S.; Velkovska, J.; Arenton, M. W.; Boutle, S.; Cox, B.; Francis, B.; Goodell, J.; Hirosky, R.; Ledovskoy, A.; Lin, C.; Neu, C.; Wood, J.; Gollapinni, S.; Harr, R.; Karchin, P. E.; Kottachchi Kankanamge Don, C.; Lamichhane, P.; Sakharov, A.; Anderson, M.; Belknap, D. A.; Borrello, L.; Carlsmith, D.; Cepeda, M.; Dasu, S.; Friis, E.; Grogg, K. S.; Grothe, M.; Hall-Wilton, R.; Herndon, M.; Hervé, A.; Klabbers, P.; Klukas, J.; Lanaro, A.; Lazaridis, C.; Loveless, R.; Mohapatra, A.; Mozer, M. U.; Ojalvo, I.; Pierro, G. A.; Ross, I.; Savin, A.; Smith, W. H.; Swanson, J.

2013-10-01

A measurement is presented of the ratio of the inclusive 3-jet cross section to the inclusive 2-jet cross section as a function of the average transverse momentum, , of the two leading jets in the event. The data sample was collected during 2011 at a proton-proton centre-of-mass energy of 7 TeV with the CMS detector at the LHC, corresponding to an integrated luminosity of 5.0 fb-1. The strong coupling constant at the scale of the Z boson mass is determined to be α S ( M Z)=0.1148±0.0014 (exp.)±0.0018 (PDF)±0.0050(theory), by comparing the ratio in the range to the predictions of perturbative QCD at next-to-leading order. This is the first determination of α S ( M Z) from measurements at momentum scales beyond 0.6 TeV. The predicted ratio depends only indirectly on the evolution of the parton distribution functions of the proton such that this measurement also serves as a test of the evolution of the strong coupling constant. No deviation from the expected behaviour is observed.

Time-dependent density functional theory (TD-DFT) coupled with reference interaction site model self-consistent field explicitly including spatial electron density distribution (RISM-SCF-SEDD)

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

Yokogawa, D., E-mail: d.yokogawa@chem.nagoya-u.ac.jp; Institute of Transformative Bio-Molecules

2016-09-07

Theoretical approach to design bright bio-imaging molecules is one of the most progressing ones. However, because of the system size and computational accuracy, the number of theoretical studies is limited to our knowledge. To overcome the difficulties, we developed a new method based on reference interaction site model self-consistent field explicitly including spatial electron density distribution and time-dependent density functional theory. We applied it to the calculation of indole and 5-cyanoindole at ground and excited states in gas and solution phases. The changes in the optimized geometries were clearly explained with resonance structures and the Stokes shift was correctly reproduced.

Dielectric and impedance spectral characteristics of bulk ZnIn2Se4

NASA Astrophysics Data System (ADS)

El-Nahass, M. M.; Attia, A. A.; Salem, G. F.; Ali, H. A. M.; Ismail, M. I.

2014-02-01

The frequency and temperature dependence of ac conductivity, dielectric constant and dielectric loss of ZnIn2Se4 in a pellet form were investigated in the frequency range of 102-106 Hz and temperature range of 293-356 K. The behavior of ac conductivity was interpreted by the correlated barrier hopping (CBH) model. Temperature dependence of ac conductivity indicates that ac conduction is a thermally activated process. The density of localized states N(EF) and ac activation energy were estimated for various frequencies. Dielectric constant and dielectric loss showed a decrease with increasing frequency and an increase with increasing in temperature. The frequency dependence of real and imaginary parts of the complex impedance was investigated. The relaxation time decreases with the increase in temperature. The impedance spectrum exhibits the appearance of the single semicircular arc. The radius of semicircular arcs decreases with increasing temperature which suggests a mechanism of temperature-dependent on relaxation.

Coupled polaritonic band gaps in the anisotropic piezoelectric superlattices

NASA Astrophysics Data System (ADS)

Tang, Zheng-Hua; Jiang, Zheng-Sheng; Chen, Tao; Jiang, Chun-Zhi; Lei, Da-Jun; Huang, Jian-Quan; Qiu, Feng; Yao, Min; Huang, Xiao-Yi

2018-01-01

Anisotropic piezoelectric superlattices (APSs) with the periodic arrangement of polarized anisotropic piezoelectric domains in a certain direction are presented, in which the coupled polaritonic band gaps (CPBGs) can be obtained in the whole Brillouin Zone and the maximum relative bandwidth (band-gap sizes divided by their midgap frequencies) of 5.1% can be achieved. The general characteristics of the APSs are similar to those of the phononic crystals composed of two types of materials, with the main difference being the formation mechanism of the CPBGs, which originate from the couplings between lattice vibrations along two different directions and electromagnetic waves rather than from the periodical modulation of density and elastic constants. In addition, there are no lattice mismatches because the APSs are made of the same material. Thus, the APSs can also be extended to the construction of novel acousto-optic devices.

In-medium effects via nuclear stopping in asymmetric colliding nuclei

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

Kaur, Mandeep

2016-05-06

The nuclear stopping is studied using isospin-dependent quantum molecular dynamics (IQMD) model in asymmetric colliding nuclei by varying mass asymmetry. The calculations have been done at incident energies varying between 50 and 400 MeV/nucleon for different impact parameters. We investigate the relative role of constant scaled and density-dependent scaled cross-sections. Our study reveals that nuclear stopping depends on the mass asymmetry, incident energy and impact parameter, however, it is independent of the way of scaling the cross-section.

Effects of ionic concentration gradient on electroosmotic flow mixing in a microchannel.

PubMed

Peng, Ran; Li, Dongqing

2015-02-15

Effects of ionic concentration gradient on electroosmotic flow (EOF) mixing of one stream of a high concentration electrolyte solution with a stream of a low concentration electrolyte solution in a microchannel are investigated numerically. The concentration field, flow field and electric field are strongly coupled via concentration dependent zeta potential, dielectric constant and electric conductivity. The results show that the electric field and the flow velocity are non-uniform when the concentration dependence of these parameters is taken into consideration. It is also found that when the ionic concentration of the electrolyte solution is higher than 1M, the electrolyte solution essentially cannot enter the channel due to the extremely low electroosmotic flow mobility. The effects of the concentration dependence of zeta potential, dielectric constant and electric conductivity on electroosmotic flow mixing are studied. Copyright © 2014 Elsevier Inc. All rights reserved.

Theoretical study of the vibrational relaxation of the methyl radical in collisions with helium

NASA Astrophysics Data System (ADS)

Ma, Qianli; Dagdigian, Paul J.; Alexander, Millard H.

2013-03-01

We report a theoretical investigation of the relaxation of the umbrella vibrational mode (the ν2 mode) of the CH3 molecule in its ground tilde{X}^2A_2^' ' } electronic state in collisions with helium. We have calculated a four-dimensional potential energy surface (PES) for the interaction between CH3 with different umbrella displacements and a helium atom, using a restricted open-shell coupled-cluster method with inclusion of all single, double, and (perturbatively) triple excitations [RCCSD(T)]. With this PES we carried out full close-coupling scattering calculations including all CH3 umbrella-rotational levels with v2 ⩽ 3. To our knowledge, this work represents the first fully quantum calculations of ro-vibrational relaxation of a polyatomic. In more detail, we investigate propensities in the calculated ro-vibrational cross sections and the dependence on initial rotational excitation, as well as determining thermal rate constants. Overall, ro-vibrational relaxation is nearly two orders of magnitude less efficient than pure-rotational relaxation, with a noticeable dependence on the initial rotational level. We predict the room temperature v2 = 1 vibrational relaxation rate constant to be 5.4 × 10-12 cm3 molecule-1 s-1, compared to the rate constants for pure-rotational relaxation of the lower rotational levels (˜2.0 × 10-10 cm3 molecule-1 s-1).

The vibrational dependence of dissociative recombination: Rate constants for N{sub 2}{sup +}

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

Guberman, Steven L., E-mail: slg@sci.org

Dissociative recombination rate constants are reported with electron temperature dependent uncertainties for the lowest 5 vibrational levels of the N{sub 2}{sup +} ground state. The rate constants are determined from ab initio calculations of potential curves, electronic widths, quantum defects, and cross sections. At 100 K electron temperature, the rate constants overlap with the exception of the third vibrational level. At and above 300 K, the rate constants for excited vibrational levels are significantly smaller than that for the ground level. It is shown that any experimentally determined total rate constant at 300 K electron temperature that is smaller thanmore » 2.0 × 10{sup −7} cm{sup 3}/s is likely to be for ions that have a substantially excited vibrational population. Using the vibrational level specific rate constants, the total rate constant is in very good agreement with that for an excited vibrational distribution found in a storage ring experiment. It is also shown that a prior analysis of a laser induced fluorescence experiment is quantitatively flawed due to the need to account for reactions with unknown rate constants. Two prior calculations of the dissociative recombination rate constant are shown to be inconsistent with the cross sections upon which they are based. The rate constants calculated here contribute to the resolution of a 30 year old disagreement between modeled and observed N{sub 2}{sup +} ionospheric densities.« less

Local-spin-density calculations for iron: Effect of spin interpolation on ground-state properties

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

MacLaren, J.M.; Clougherty, D.P.; Albers, R.C.

1990-08-15

Scalar-relativistic self-consistent linear muffin-tin orbital (LMTO) calculations for bcc and fcc Fe have been performed with several different local approximations to the exchange and correlation energy density and potential. Overall, in contrast to the conclusions of previous studies, we find that the local-spin-density approximation to exchange and correlation can provide an adequate description of bulk Fe {ital provided} that a proper parametrization of the correlation energy density and potential of the homogeneous electron gas over both spin and density is used. Lattice constants, found from the position of the minimum of the total energy as a function of Wigner-Seitz radius,more » agree to within 1% (for {ital s},{ital p},{ital d} LMTO's only) and within 1--2% (for {ital s},{ital p},{ital d},{ital f} LMTO's) of the experimental lattice constants for all forms used for the local correlation. The best agreement, however, was obtained using a local correlation potential derived from the Vosko-Wilk-Nusair form for the spin dependence of the correlation energy density. The calculation performed with this correlation potential was also the only calculation to correctly predict a bcc ferromagnetic ground state.« less

Partial compilation and revision of basic data in the WATEQ programs

USGS Publications Warehouse

Nordstrom, D. Kirk; Valentine, S.D.; Ball, J.W.; Plummer, Niel; Jones, B.F.

1984-01-01

Several portions of the basic data in the WATEQ series of computer programs (WATEQ, WATEQF, WATEQ2, WATEQ3, and PHREEQE) are compiled. The density and dielectric constant of water and their temperature dependence are evaluated for the purpose of updating the Debye-Huckel solvent parameters in the activity coefficient equations. The standard state thermodynamic properties of the Fe2+ and Fe3+ aqueous ions are refined. The main portion of this report is a comprehensive listing of aluminum hydrolysis constants, aluminum fluoride, aluminum sulfate, calcium chloride, magnesium chloride, potassium sulfate and sodium sulfate stability constants, solubility product constants for gibbsite and amorphous aluminum hydroxide, and the standard electrode potentials for Fe (s)/Fe2+(aq) and Fe2 +(aq)/Fe3+(aq). (USGS)

Mechanical behavior of bioactive composite cements consisting of resin and glass-ceramic powder in a simulated body fluid: effect of silane coupling agent.

PubMed

Miyata, N; Matsuura, W; Kokubo, T; Nakamura, T

2004-09-01

Time-dependent strength behavior was investigated for bisphenol-a-glycidyl methacrylate/triethylene glycol dimethacrylate (Bis-GMA/TEGDMA) resin cements combined with glass-ceramic A-W filler treated with various kinds of silane coupling agents. The fracture strength of the composite resin cements was measured by three-point bending as a function of stressing rate in a simulated body fluid (SBF), and thereby the stress-corrosion susceptibility constant was evaluated. The fracture strength was found to depend on the kind of coupling agent used. For the present Bis-GMA/TEGDMA resin, the silane coupling agents without hydrophilic amine groups can be used to obtain good adhesion between resin and A-W filler owing to their nature of co-polymerizing with the resin. On the other hand, all the composite resin cements showed nearly the same degree of stress-corrosion susceptibility whether the A-W fillers were treated or untreated with silane coupling agents. This means that the stress-corrosion susceptibility of the present composite cements is predominantly affected by that of the matrix resin. Thus, the microcrack formation and growth at the resin matrix near particle - resin interface were thought to determine overall time-dependent strength behavior of the composite cements.

Lateral carrier diffusion in InGaAs/GaAs coupled quantum dot-quantum well system

NASA Astrophysics Data System (ADS)

Pieczarka, M.; Syperek, M.; Biegańska, D.; Gilfert, C.; Pavelescu, E. M.; Reithmaier, J. P.; Misiewicz, J.; Sek, G.

2017-05-01

The lateral carrier diffusion process is investigated in coupled InGaAs/GaAs quantum dot-quantum well (QD-QW) structures by means of spatially resolved photoluminescence spectroscopy at low temperature. Under non-resonant photo-excitation above the GaAs bandgap, the lateral carrier transport reflected in the distorted electron-hole pair emission profiles is found to be mainly governed by high energy carriers created within the 3D density of states of GaAs. In contrast, for the case of resonant excitation tuned to the QW-like ground state of the QD-QW system, the emission profiles remain unaffected by the excess kinetic energy of carriers and local phonon heating within the pump spot. The lateral diffusion lengths are determined and present certain dependency on the coupling strength between QW and QDs. While for a strongly coupled structure the diffusion length is found to be around 0.8 μm and monotonically increases up to 1.4 μm with the excitation power density, in weakly coupled structures, it is determined to ca. 1.6 μm and remained virtually independent of the pumping power density.

Longitudinal Relaxation of Ferromagnetic Grains

NASA Astrophysics Data System (ADS)

Würger, Alois

1998-07-01

We study the activated longitudinal dynamics of a small single-domain magnet with uniaxial anisotropy, coupled to quantum noise. The smallest finite eigenvalue λ1 = γ0e-EB/kBT of the relaxation matrix is evaluated in a controlled approximation. For white noise we find γ0~T-1 at moderate temperatures and γ0 = const at very low T. Coupling to elastic waves leads to a prefactor that is linear in T or constant, depending on temperature. At very low T, the discreteness of the energy spectrum is crucial.

Theoretical study of triplet state properties of free-base porphin

NASA Astrophysics Data System (ADS)

Loboda, Oleksandr; Tunell, Ingvar; Minaev, Boris; Ågren, Hans

2005-06-01

This paper presents results and analysis of various properties of the triplet state of free-base porphin (FBP) as calculated by density-functional theory. The radiative lifetime of phosphorescence lines and microwave signals in optical detection of magnetic resonance (ODMR) spectra are obtained using the B3LYP hybrid density-functional and the quadratic response method. The zero-field splitting (ZFS) in the lowest triplet state, a3 B2u, of FBP is calculated as an expectation value of spin-spin coupling operator using the self-consistent field wavefunction. The second-order contribution to ZFS from the spin-orbit coupling operator is found to be almost negligible. The interpretation of the ODMR spectrum is completed by computing the hyperfine tensors of the 14N, 13C and hydrogen atoms in the lowest triplet state. The most intense phosphorescence emission corresponds to the Tz-spin-sublevel of the a3 B2u state, where the z-axis lies in the N-H direction of the FBP molecule in a qualitative agreement with ODMR data. The results indicate that the observed decay of the lowest triplet state of FBP molecule is determined by non-radiative deactivation. The calculated radiative rate constant for the Tz-spin-sublevel kz = 2.65 × 10-3 s-1 is in agreement with the value kz ≃ 2 × 10-3 s-1, estimated by van Dorp et al. [W. van Dorp, W. Schoemaker, M. Soma, J. van der Waals, Mol. Phys. 30 (1975) 1701] from kinetic analysis of microwave-induced fluorescent signals. The correct prediction of the spin quantization axis of the most active spin sublevel and of its radiative lifetime in the lowest triplet state of the FBP molecule is taken as a proof of capability of the quadratic response time-dependent density-functional theory.

A Weakly Nonlinear Model for the Damping of Resonantly Forced Density Waves in Dense Planetary Rings

NASA Astrophysics Data System (ADS)

Lehmann, Marius; Schmidt, Jürgen; Salo, Heikki

2016-10-01

In this paper, we address the stability of resonantly forced density waves in dense planetary rings. Goldreich & Tremaine have already argued that density waves might be unstable, depending on the relationship between the ring’s viscosity and the surface mass density. In the recent paper Schmidt et al., we have pointed out that when—within a fluid description of the ring dynamics—the criterion for viscous overstability is satisfied, forced spiral density waves become unstable as well. In this case, linear theory fails to describe the damping, but nonlinearity of the underlying equations guarantees a finite amplitude and eventually a damping of the wave. We apply the multiple scale formalism to derive a weakly nonlinear damping relation from a hydrodynamical model. This relation describes the resonant excitation and nonlinear viscous damping of spiral density waves in a vertically integrated fluid disk with density dependent transport coefficients. The model consistently predicts density waves to be (linearly) unstable in a ring region where the conditions for viscous overstability are met. Sufficiently far away from the Lindblad resonance, the surface mass density perturbation is predicted to saturate to a constant value due to nonlinear viscous damping. The wave’s damping lengths of the model depend on certain input parameters, such as the distance to the threshold for viscous overstability in parameter space and the ground state surface mass density.

Oceanic lithosphere and asthenosphere - Thermal and mechanical structure

NASA Technical Reports Server (NTRS)

Schubert, G.; Yuen, D. A.; Froidevaux, C.

1976-01-01

A coupled thermomechanical subsolidus model of the oceanic lithosphere and asthenosphere is developed which includes vertical heat conduction, a temperature-dependent thermal conductivity, heat advection by a horizontal and vertical mass flow that depends on depth and age, contributions of viscous dissipation or shear heating, a linear or nonlinear deformation law relating shear stress and strain rate, as well as a temperature- and pressure-dependent viscosity. The model requires a constant horizontal velocity and temperature at the surface, but zero horizontal velocity and constant temperature at great depths. The depth- and age-dependent temperature, horizontal and vertical velocities, and viscosity structure of the lithosphere and asthenosphere are determined along with the age-dependent shear stress in those two zones. The ocean-floor topography, oceanic heat flow, and lithosphere thickness are deduced as functions of ocean-floor age; seismic velocity profiles which exhibit a marked low-velocity zone are constructed from the age-dependent geotherms and assumed values of the elastic parameters. It is found that simple boundary-layer cooling determines the thermal structure at young ages, while effects of viscous dissipation become more important at older ages.

The Pressure Dependence of Structural, Electronic, Mechanical, Vibrational, and Thermodynamic Properties of Palladium-Based Heusler Alloys

NASA Astrophysics Data System (ADS)

Çoban, Cansu

2017-08-01

The pressure dependent behaviour of the structural, electronic, mechanical, vibrational, and thermodynamic properties of Pd2TiX (X=Ga, In) Heusler alloys was investigated by ab initio calculations. The lattice constant, the bulk modulus and its first pressure derivative, the electronic band structure and the density of states (DOS), mechanical properties such as elastic constants, anisotropy factor, Young's modulus, etc., the phonon dispersion curves and phonon DOS, entropy, heat capacity, and free energy were obtained under pressure. It was determined that the calculated lattice parameters are in good agreement with the literature, the elastic constants obey the stability criterion, and the phonon dispersion curves have no negative frequency which shows that the compounds are stable. The band structures at 0, 50, and 70 GPa showed valence instability at the L point which explains the superconductivity in Pd2TiX (X=Ga, In).

A nonlinear coupled soil moisture-vegetation model

NASA Astrophysics Data System (ADS)

Liu, Shikuo; Liu, Shida; Fu, Zuntao; Sun, Lan

2005-06-01

Based on the physical analysis that the soil moisture and vegetation depend mainly on the precipitation and evaporation as well as the growth, decay and consumption of vegetation a nonlinear dynamic coupled system of soil moisture-vegetation is established. Using this model, the stabilities of the steady states of vegetation are analyzed. This paper focuses on the research of the vegetation catastrophe point which represents the transition between aridness and wetness to a great extent. It is shown that the catastrophe point of steady states of vegetation depends mainly on the rainfall P and saturation value v0, which is selected to balance the growth and decay of vegetation. In addition, when the consumption of vegetation remains constant, the analytic solution of the vegetation equation is obtained.

Study of electronic and magnetic properties of h-BN on Ni surfaces: A DFT approach

NASA Astrophysics Data System (ADS)

Sahoo, M. R.; Sahu, S.; Kushwaha, A. K.; Nayak, S.

2018-04-01

Hexagonal boron nitride (h-BN) is a promising material for implementation in spintronics due to large band gap, low spin-orbit coupling, and a small lattice mismatch to graphene and close-packedsurfaces of fcc-Ni(111). Electronic and magnetic properties of single layer hexagonal Boron Nitride (h-BN) on Ni (111) surface have been studied with density functional calculation. Since lattice constants of nickel surfaces are very close to that of h-BN, nickel acts as a good substrate. We found that the interaction between 2Pz - 3dz2 orbitals leads to change in electronic band structure as well as density of states which results spin polarization in h-BN.

Electronic and optical properties of Fe2SiO4 under pressure effect: ab initio study

NASA Astrophysics Data System (ADS)

Xiao, Lingping; Li, Xiaobin; Yang, Xue

2018-05-01

We report first-principles studies the structural, electronic, and optical properties of the Fe2SiO4 fayalite in orthorhombic structure, including pressure dependence of structural parameters, band structures, density of states, and optical constants up to 30 GPa. The calculated results indicate that the linear compressibility along b axis is significantly higher than a and c axes, which is in agreement with earlier work. Meanwhile, the pressure dependence of the electronic band structure, density of states and partial density of states of Fe2SiO4 fayalite up to 30 GPa were presented. Moreover, the evolution of the dielectric function, absorption coefficient (α(ω)), reflectivity (R(ω)), and the real part of the refractive index (n(ω)) at high pressure are also presented.

FP-LAPW calculations of equation of state and elastic properties of α and β phases of tungsten carbide at high pressure

NASA Astrophysics Data System (ADS)

Mishra, Vinayak; Chaturvedi, Shashank

2013-03-01

Tungsten carbide is used in high pressure devices therefore knowledge of its elastic properties and their pressure dependence is of utmost practical importance. In this paper we present first principles results of equation of state and elastic properties of α and β phases of tungsten carbide and compare our results with the available reported experimental results. These calculations have been performed using the FPLAPW method within the framework of density functional theory. Enthalpies of α and β phases of WC have been compared up to 350 GPa to investigate possibility of structural transformation. Density-dependent Grüneisen parameter has been deduced from P-V isotherm using the well-known Slater's formula. High pressure elastic constants of α and β phases of WC have been calculated by applying various distortions to the original crystal structure. The elastic properties such as bulk, shear and Young's moduli have been derived from the calculated elastic constants. Pressure-dependent longitudinal velocity, shear velocity, Debye temperature and melting temperature have been deduced from the elastic properties. These calculated properties are in good agreement with the available experimental results.

Numerical integration of KPZ equation with restrictions

NASA Astrophysics Data System (ADS)

Torres, M. F.; Buceta, R. C.

2018-03-01

In this paper, we introduce a novel integration method of Kardar–Parisi–Zhang (KPZ) equation. It is known that if during the discrete integration of the KPZ equation the nearest-neighbor height-difference exceeds a critical value, instabilities appear and the integration diverges. One way to avoid these instabilities is to replace the KPZ nonlinear-term by a function of the same term that depends on a single adjustable parameter which is able to control pillars or grooves growing on the interface. Here, we propose a different integration method which consists of directly limiting the value taken by the KPZ nonlinearity, thereby imposing a restriction rule that is applied in each integration time-step, as if it were the growth rule of a restricted discrete model, e.g. restricted-solid-on-solid (RSOS). Taking the discrete KPZ equation with restrictions to its dimensionless version, the integration depends on three parameters: the coupling constant g, the inverse of the time-step k, and the restriction constant ε which is chosen to eliminate divergences while keeping all the properties of the continuous KPZ equation. We study in detail the conditions in the parameters’ space that avoid divergences in the 1-dimensional integration and reproduce the scaling properties of the continuous KPZ with a particular parameter set. We apply the tested methodology to the d-dimensional case (d = 3, 4 ) with the purpose of obtaining the growth exponent β, by establishing the conditions of the coupling constant g under which we recover known values reached by other authors, particularly for the RSOS model. This method allows us to infer that d  =  4 is not the critical dimension of the KPZ universality class, where the strong-coupling phase disappears.

Suppression of Baryon Diffusion and Transport in a Baryon Rich Strongly Coupled Quark-Gluon Plasma

NASA Astrophysics Data System (ADS)

Rougemont, Romulo; Noronha, Jorge; Noronha-Hostler, Jacquelyn

2015-11-01

Five dimensional black hole solutions that describe the QCD crossover transition seen in (2 +1 ) -flavor lattice QCD calculations at zero and nonzero baryon densities are used to obtain predictions for the baryon susceptibility, baryon conductivity, baryon diffusion constant, and thermal conductivity of the strongly coupled quark-gluon plasma in the range of temperatures 130 MeV ≤T ≤300 MeV and baryon chemical potentials 0 ≤μB≤400 MeV . Diffusive transport is predicted to be suppressed in this region of the QCD phase diagram, which is consistent with the existence of a critical end point at larger baryon densities. We also calculate the fourth-order baryon susceptibility at zero baryon chemical potential and find quantitative agreement with recent lattice results. The baryon transport coefficients computed in this Letter can be readily implemented in state-of-the-art hydrodynamic codes used to investigate the dense QGP currently produced at RHIC's low energy beam scan.

Contact angle of sessile drops in Lennard-Jones systems.

PubMed

Becker, Stefan; Urbassek, Herbert M; Horsch, Martin; Hasse, Hans

2014-11-18

Molecular dynamics simulations are used for studying the contact angle of nanoscale sessile drops on a planar solid wall in a system interacting via the truncated and shifted Lennard-Jones potential. The entire range between total wetting and dewetting is investigated by varying the solid-fluid dispersive interaction energy. The temperature is varied between the triple point and the critical temperature. A correlation is obtained for the contact angle in dependence of the temperature and the dispersive interaction energy. Size effects are studied by varying the number of fluid particles at otherwise constant conditions, using up to 150,000 particles. For particle numbers below 10,000, a decrease of the contact angle is found. This is attributed to a dependence of the solid-liquid surface tension on the droplet size. A convergence to a constant contact angle is observed for larger system sizes. The influence of the wall model is studied by varying the density of the wall. The effective solid-fluid dispersive interaction energy at a contact angle of θ = 90° is found to be independent of temperature and to decrease linearly with the solid density. A correlation is developed that describes the contact angle as a function of the dispersive interaction, the temperature, and the solid density. The density profile of the sessile drop and the surrounding vapor phase is described by a correlation combining a sigmoidal function and an oscillation term.

Charged systems in bulk and at interfaces

NASA Astrophysics Data System (ADS)

Moreira, André Guérin

2001-05-01

One of the rules-of-thumb of colloid and surface physics is that most surfaces are charged when in contact with a solvent, usually water. This is the case, for instance, in charge-stabilized colloidal suspensions, where the surface of the colloidal particles are charged (usually with a charge of hundreds to thousands of e, the elementary charge), monolayers of ionic surfactants sitting at an air-water interface (where the water-loving head groups become charged by releasing counterions), or bilayers containing charged phospholipids (as cell membranes). In this work, we look at some model-systems that, although being a simplified version of reality, are expected to capture some of the physical properties of real charged systems (colloids and electrolytes). We initially study the simple double layer, composed by a charged wall in the presence of its counterions. The charges at the wall are smeared out and the dielectric constant is the same everywhere. The Poisson-Boltzmann (PB) approach gives asymptotically exact counterion density profiles around charged objects in the weak-coupling limit of systems with low-valent counterions, surfaces with low charge density and high temperature (or small Bjerrum length). Using Monte Carlo simulations, we obtain the profiles around the charged wall and compare it with both Poisson-Boltzmann (in the low coupling limit) and the novel strong coupling (SC) theory in the opposite limit of high couplings. In the latter limit, the simulations show that the SC leads in fact to asymptotically correct density profiles. We also compare the Monte Carlo data with previously calculated corrections to the Poisson-Boltzmann theory. We also discuss in detail the methods used to perform the computer simulations. After studying the simple double layer in detail, we introduce a dielectric jump at the charged wall and investigate its effect on the counterion density distribution. As we will show, the Poisson-Boltzmann description of the double layer remains a good approximation at low coupling values, while the strong coupling theory is shown to lead to the correct density profiles close to the wall (and at all couplings). For very large couplings, only systems where the difference between the dielectric constants of the wall and of the solvent is small are shown to be well described by SC. Another experimentally relevant modification to the simple double layer is to make the charges at the plane discrete. The counterions are still assumed to be point-like, but we constraint the distance of approach between ions in the plane and counterions to a minimum distance D. The ratio between D and the distance between neighboring ions in the plane is, as we will see, one of the important quantities in determining the influence of the discrete nature of the charges at the wall over the density profiles. Another parameter that plays an important role, as in the previous case, is the coupling as we will demonstrate, systems with higher coupling are more subject to discretization effects than systems with low coupling parameter. After studying the isolated double layer, we look at the interaction between two double layers. The system is composed by two equally charged walls at distance d, with the counterions confined between them. The charge at the walls is smeared out and the dielectric constant is the same everywhere. Using Monte-Carlo simulations we obtain the inter-plate pressure in the global parameter space, and the pressure is shown to be negative (attraction) at certain conditions. The simulations also show that the equilibrium plate separation (where the pressure changes from attractive to repulsive) exhibits a novel unbinding transition. We compare the Monte Carlo results with the strong-coupling theory, which is shown to describe well the bound states of systems with moderate and high couplings. The regime where the two walls are very close to each other is also shown to be well described by the SC theory. Finally, Using a field-theoretic approach, we derive the exact low-density ("virial") expansion of a binary mixture of positively and negatively charged hard spheres (two-component hard-core plasma, TCPHC). The free energy obtained is valid for systems where the diameters d_+ and d_- and the charge valences q_+ and q_- of positive and negative ions are unconstrained, i.e., the same expression can be used to treat dilute salt solutions (where typically d_+ ~ d_- and q_+ ~ q_-) as well as colloidal suspensions (where the difference in size and valence between macroions and counterions can be very large). We also discuss some applications of our results. Eine der Faustregeln der Kolloid- und Oberflächenphysik ist, dass die meisten Oberflächen geladen sind, wenn sie mit einem Lösungsmittel, normalerweise Wasser, in Kontakt treten. Dies ist zum Beispiel bei ladungsstabilisierten Kolloidalen Suspensionen der Fall, bei denen die Oberfläche der Kolloidteilchen geladen ist (gewöhnlich mit einer Ladung von mehreren Hunderttausend Elementarladungen), oder bei Monoschichten ionischer Tenside, die auf einer Luft-Wasser Grenzfläche sitzen (wobei die wasserliebenden Kopfgruppen durch die Freisetzung von Gegenionen geladen werden), sowie bei Doppelschichten, die geladene phospholipide enthalten (wie Zellmembranen). In dieser Arbeit betrachten wir einige Modellsysteme, die zwar eine vereinfachte Fassung der Realität darstellen, von denen wir aber dennoch erwarten koennen, dass wir mit ihrer Hilfe einige physikalische Eigenschaften realer geladener Systeme (Kolloide und Elektrolyte) einfangen können.

Dependence of the quasiparticle recombination rate on the superconducting gap and TC

NASA Astrophysics Data System (ADS)

Carr, G. L.; Xi, Xiaoxiang; Hwang, J.; Tashiro, H.; Reitze, D. H.; Tanner, D. B.

2010-03-01

The relaxation of excess quasiparticles in a BCS superconductor is known to depend on quantities such as the quasiparticle & phonon density of states, and their coupling (Kaplan et al, Phys. Rev. B 14 4854, 1976). Disorder or an applied field can disrupt superconductivity, as evidenced by a reduced TC. We consider some simple modifications to the quasiparticle density of states consistent with a suppressed energy gap and TC, leading to changes in the intrinsic and effective (measured) rates for excess quasiparticles to recombine into pairs. We review some results for disordered MoGe and discuss the magnetic-field dependence of the recombination process.

Reaction of SO2 with OH in the atmosphere.

PubMed

Long, Bo; Bao, Junwei Lucas; Truhlar, Donald G

2017-03-15

The OH + SO 2 reaction plays a critical role in understanding the oxidation of SO 2 in the atmosphere, and its rate constant is critical for clarifying the fate of SO 2 in the atmosphere. The rate constant of the OH + SO 2 reaction is calculated here by using beyond-CCSDT correlation energy calculations for a benchmark, validated density functional methods for direct dynamics, canonical variational transition state theory with anharmonicity and multidimensional tunneling for the high-pressure rate constant, and system-specific quantum RRK theory for pressure effects; the combination of these methods can compete in accuracy with experiments. There has been a long-term debate in the literature about whether the OH + SO 2 reaction is barrierless, but our calculations indicate a positive barrier with an transition structure that has an enthalpy of activation of 0.27 kcal mol -1 at 0 K. Our results show that the high-pressure limiting rate constant of the OH + SO 2 reaction has a positive temperature dependence, but the rate constant at low pressures has a negative temperature dependence. The computed high-pressure limiting rate constant at 298 K is 1.25 × 10 -12 cm 3 molecule -1 s -1 , which agrees excellently with the value (1.3 × 10 -12 cm 3 molecule -1 s -1 ) recommended in the most recent comprehensive evaluation for atmospheric chemistry. We show that the atmospheric lifetime of SO 2 with respect to oxidation by OH depends strongly on altitude (in the range 0-50 km) due to the falloff effect. We introduce a new interpolation procedure for fitting the combined temperature and pressure dependence of the rate constant, and it fits the calculated rate constants over the whole range with a mean unsigned error of only 7%. The present results provide reliable kinetics data for this specific reaction, and also they demonstrate convenient theoretical methods that can be reliable for predicting rate constants of other gas-phase reactions.

Nonadiabatic Dynamics in Single-Electron Tunneling Devices with Time-Dependent Density-Functional Theory

NASA Astrophysics Data System (ADS)

Dittmann, Niklas; Splettstoesser, Janine; Helbig, Nicole

2018-04-01

We simulate the dynamics of a single-electron source, modeled as a quantum dot with on-site Coulomb interaction and tunnel coupling to an adjacent lead in time-dependent density-functional theory. Based on this system, we develop a time-nonlocal exchange-correlation potential by exploiting analogies with quantum-transport theory. The time nonlocality manifests itself in a dynamical potential step. We explicitly link the time evolution of the dynamical step to physical relaxation timescales of the electron dynamics. Finally, we discuss prospects for simulations of larger mesoscopic systems.

Nonadiabatic Dynamics in Single-Electron Tunneling Devices with Time-Dependent Density-Functional Theory.

PubMed

Dittmann, Niklas; Splettstoesser, Janine; Helbig, Nicole

2018-04-13

We simulate the dynamics of a single-electron source, modeled as a quantum dot with on-site Coulomb interaction and tunnel coupling to an adjacent lead in time-dependent density-functional theory. Based on this system, we develop a time-nonlocal exchange-correlation potential by exploiting analogies with quantum-transport theory. The time nonlocality manifests itself in a dynamical potential step. We explicitly link the time evolution of the dynamical step to physical relaxation timescales of the electron dynamics. Finally, we discuss prospects for simulations of larger mesoscopic systems.

Examination and evaluation of the use of screen heaters for the measurement of the high temperature pyrolysis kinetics of polyethene and polypropene

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

Westerhout, R.W.J.; Balk, R.H.P.; Meijer, R.

1997-08-01

A screen heater with a gas sweep was developed and applied to study the pyrolysis kinetics of low density polyethene (LDPE) and polypropene (PP) at temperatures ranging from 450 to 530 C. The aim of this study was to examine the applicability of screen heaters to measure these kinetics. On-line measurement of the rate of volatiles formation using a hydrocarbon analyzer was applied to enable the determination of the conversion rate over the entire conversion range on the basis of a single experiment. Another important feature of the screen heater used in this study is the possibility to measure pyrolysismore » kinetics under nearly isothermal conditions. The kinetic constants for LDPE and PP pyrolysis were determined, using a first order model to describe the conversion rate in the 70--90% conversion range and the random chain dissociation model for the entire conversion range. In addition to the experimental work two single particle models have been developed which both incorporate a mass and a (coupled) enthalpy balance, which were used to assess the influence of internal and external heat transfer processes on the pyrolysis process. The first model assumes a variable density and constant volume during the pyrolysis process, whereas the second model assumes a constant density and a variable volume. An important feature of these models is that they can accommodate kinetic models for which no analytical representation of the pyrolysis kinetics is available.« less

Gate-tunable polarized phase of two-dimensional electrons at the LaAlO3/SrTiO3 interface.

PubMed

Joshua, Arjun; Ruhman, Jonathan; Pecker, Sharon; Altman, Ehud; Ilani, Shahal

2013-06-11

Controlling the coupling between localized spins and itinerant electrons can lead to exotic magnetic states. A novel system featuring local magnetic moments and extended 2D electrons is the interface between LaAlO3 and SrTiO3. The magnetism of the interface, however, was observed to be insensitive to the presence of these electrons and is believed to arise solely from extrinsic sources like oxygen vacancies and strain. Here we show the existence of unconventional electronic phases in the LaAlO3/SrTiO3 system pointing to an underlying tunable coupling between itinerant electrons and localized moments. Using anisotropic magnetoresistance and anomalous Hall effect measurements in a unique in-plane configuration, we identify two distinct phases in the space of carrier density and magnetic field. At high densities and fields, the electronic system is strongly polarized and shows a response, which is highly anisotropic along the crystalline directions. Surprisingly, below a density-dependent critical field, the polarization and anisotropy vanish whereas the resistivity sharply rises. The unprecedented vanishing of the easy axes below a critical field is in sharp contrast with other coupled magnetic systems and indicates strong coupling with the moments that depends on the symmetry of the itinerant electrons. The observed interplay between the two phases indicates the nature of magnetism at the LaAlO3/SrTiO3 interface as both having an intrinsic origin and being tunable.

Gate-tunable polarized phase of two-dimensional electrons at the LaAlO3/SrTiO3 interface

PubMed Central

Joshua, Arjun; Ruhman, Jonathan; Pecker, Sharon; Altman, Ehud; Ilani, Shahal

2013-01-01

Controlling the coupling between localized spins and itinerant electrons can lead to exotic magnetic states. A novel system featuring local magnetic moments and extended 2D electrons is the interface between LaAlO3 and SrTiO3. The magnetism of the interface, however, was observed to be insensitive to the presence of these electrons and is believed to arise solely from extrinsic sources like oxygen vacancies and strain. Here we show the existence of unconventional electronic phases in the LaAlO3/SrTiO3 system pointing to an underlying tunable coupling between itinerant electrons and localized moments. Using anisotropic magnetoresistance and anomalous Hall effect measurements in a unique in-plane configuration, we identify two distinct phases in the space of carrier density and magnetic field. At high densities and fields, the electronic system is strongly polarized and shows a response, which is highly anisotropic along the crystalline directions. Surprisingly, below a density-dependent critical field, the polarization and anisotropy vanish whereas the resistivity sharply rises. The unprecedented vanishing of the easy axes below a critical field is in sharp contrast with other coupled magnetic systems and indicates strong coupling with the moments that depends on the symmetry of the itinerant electrons. The observed interplay between the two phases indicates the nature of magnetism at the LaAlO3/SrTiO3 interface as both having an intrinsic origin and being tunable. PMID:23708121

Superconductivity induced by flexural modes in non-σh-symmetric Dirac-like two-dimensional materials: A theoretical study for silicene and germanene

NASA Astrophysics Data System (ADS)

Fischetti, Massimo V.; Polley, Arup

2018-04-01

In two-dimensional crystals that lack symmetry under reflections on the horizontal plane of the lattice (non-σh-symmetric), electrons can couple to flexural modes (ZA phonons) at first order. We show that in materials of this type that also exhibit a Dirac-like electron dispersion, the strong coupling can result in electron pairing mediated by these phonons, as long as the flexural modes are not damped or suppressed by additional interactions with a supporting substrate or gate insulator. We consider several models: The weak-coupling limit, which is applicable only in the case of gapped and parabolic materials, like stanene and HfSe2, thanks to the weak coupling; the full gap-equation, solved using the constant-gap approximation and considering statically screened interactions; its extensions to energy-dependent gap and to dynamic screening. We argue that in the case of silicene and germanene superconductivity mediated by this process can exhibit a critical temperature of a few degrees K, or even a few tens of degrees K when accounting for the effect of a high-dielectric-constant environment. We conclude that the electron/flexural-modes coupling should be included in studies of possible superconductivity in non-σh-symmetric two-dimensional crystals, even if alternative forms of coupling are considered.

Support for the existence of invertible maps between electronic densities and non-analytic 1-body external potentials in non-relativistic time-dependent quantum mechanics

NASA Astrophysics Data System (ADS)

Mosquera, Martín A.

2017-10-01

Provided the initial state, the Runge-Gross theorem establishes that the time-dependent (TD) external potential of a system of non-relativistic electrons determines uniquely their TD electronic density, and vice versa (up to a constant in the potential). This theorem requires the TD external potential and density to be Taylor-expandable around the initial time of the propagation. This paper presents an extension without this restriction. Given the initial state of the system and evolution of the density due to some TD scalar potential, we show that a perturbative (not necessarily weak) TD potential that induces a non-zero divergence of the external force-density, inside a small spatial subset and immediately after the initial propagation time, will cause a change in the density within that subset, implying that the TD potential uniquely determines the TD density. In this proof, we assume unitary evolution of wavefunctions and first-order differentiability (which does not imply analyticity) in time of the internal and external force-densities, electronic density, current density, and their spatial derivatives over the small spatial subset and short time interval.

Influences of temperature on asymmetric quantum dot qubit in Coulombic impunity potential

NASA Astrophysics Data System (ADS)

Chen, Y.-J.; Song, H.-T.; Xiao, J.-L.

2018-05-01

Using the variational method of the Pekar-type, we study the influences of the temperature on the asymmetric quantum dot (QD) qubit in the Coulombic impunity potential. Then we derive the numerical results and formulate the derivative relationships of the electron probability density and the electron oscillation period in the superposition state of the ground state and the first-excited state with the electron-phonon coupling constant, the Coulombic impurity potential, the transverse and longitudinal confinement strengths at different temperatures, respectively.

Disorder effect on the Friedel oscillations in a one-dimensional Mott insulator

NASA Astrophysics Data System (ADS)

Weiss, Y.; Goldstein, M.; Berkovits, R.

2007-07-01

The Friedel oscillations resulting from coupling a quantum dot to one edge of a disordered one-dimensional wire in the Mott insulator regime are calculated numerically using the density matrix renormalization group method. By investigating the influence of a constant weak disorder on the Friedel oscillations decay we find that the effect of disorder is reduced by increasing the interaction strength. This behavior is opposite to the recently reported influence of disorder in the Anderson insulator regime.

Density functional theory of electron transfer beyond the Born-Oppenheimer approximation: Case study of LiF.

PubMed

Li, Chen; Requist, Ryan; Gross, E K U

2018-02-28

We perform model calculations for a stretched LiF molecule, demonstrating that nonadiabatic charge transfer effects can be accurately and seamlessly described within a density functional framework. In alkali halides like LiF, there is an abrupt change in the ground state electronic distribution due to an electron transfer at a critical bond length R = R c , where an avoided crossing of the lowest adiabatic potential energy surfaces calls the validity of the Born-Oppenheimer approximation into doubt. Modeling the R-dependent electronic structure of LiF within a two-site Hubbard model, we find that nonadiabatic electron-nuclear coupling produces a sizable elongation of the critical R c by 0.5 bohr. This effect is very accurately captured by a simple and rigorously derived correction, with an M -1 prefactor, to the exchange-correlation potential in density functional theory, M = reduced nuclear mass. Since this nonadiabatic term depends on gradients of the nuclear wave function and conditional electronic density, ∇ R χ(R) and ∇ R n(r, R), it couples the Kohn-Sham equations at neighboring R points. Motivated by an observed localization of nonadiabatic effects in nuclear configuration space, we propose a local conditional density approximation-an approximation that reduces the search for nonadiabatic density functionals to the search for a single function y(n).

Third-order Douglas-Kroll Relativistic Coupled-Cluster Theory through Connected Single, Double, Triple, and Quadruple Substitutions: Applications to Diatomic and Triatomic Hydrides

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

Hirata, So; Yanai, Takeshi; De Jong, Wibe A.

Coupled-cluster methods including through and up to the connected single, double, triple, and quadruple substitutions (CCSD, CCSDT, and CCSDTQ) have been automatically derived and implemented for sequential and parallel executions for use in conjunction with a one-component third-order Douglas-Kroll (DK3) approximation for relativistic corrections. A combination of the converging electron-correlation methods, the accurate relativistic reference wave functions, and the use of systematic basis sets tailored to the relativistic approximation has been shown to predict the experimental singlet-triplet separations within 0.02 eV (0.5 kcal/mol) for five triatomic hydrides (CH2, NH2+, SiH2, PH2+, and AsH2+), the experimental bond lengths within 0.002 angstroms,more » rotational constants within 0.02 cm-1, vibration-rotation constants within 0.01 cm-1, centrifugal distortion constants within 2 %, harmonic vibration frequencies within 9 cm-1 (0.4 %), anharmonic vibrational constants within 2 cm-1, and dissociation energies within 0.03 eV (0.8 kcal/mol) for twenty diatomic hydrides (BH, CH, NH, OH, FH, AlH, SiH, PH, SH, ClH, GaH, GeH, AsH, SeH, BrH, InH, SnH, SbH, TeH, and IH) containing main-group elements across the second through fifth periods of the periodic table. In these calculations, spin-orbit effects on dissociation energies, which were assumed to be additive, were estimated from the measured spin-orbit coupling constants of atoms and diatomic molecules, and an electronic energy in the complete-basis-set, complete-electron-correlation limit has been extrapolated by the formula which was in turn based on the exponential-Gaussian extrapolation formula of the basis set dependence.« less

Nonlinear microrheology of dense colloidal suspensions: A mode-coupling theory

NASA Astrophysics Data System (ADS)

Gazuz, I.; Fuchs, M.

2013-03-01

A mode-coupling theory for the motion of a strongly forced probe particle in a dense colloidal suspension is presented. Starting point is the Smoluchowski equation for N bath and a single probe particle. The probe performs Brownian motion under the influence of a strong constant and uniform external force Fex. It is immersed in a dense homogeneous bath of (different) particles also performing Brownian motion. Fluid and glass states are considered; solvent flow effects are neglected. Based on a formally exact generalized Green-Kubo relation, mode coupling approximations are performed and an integration through transients approach applied. A microscopic theory for the nonlinear velocity-force relations of the probe particle in a dense fluid and for the (de-) localized probe in a glass is obtained. It extends the mode coupling theory of the glass transition to strongly forced tracer motion and describes active microrheology experiments. A force threshold is identified which needs to be overcome to pull the probe particle free in a glass. For the model of hard sphere particles, the microscopic equations for the threshold force and the probability density of the localized probe are solved numerically. Neglecting the spatial structure of the theory, a schematic model is derived which contains two types of bifurcation, the glass transition and the force-induced delocalization, and which allows for analytical and numerical solutions. We discuss its phase diagram, forcing effects on the time-dependent correlation functions, and the friction increment. The model was successfully applied to simulations and experiments on colloidal hard sphere systems [Gazuz , Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.102.248302 102, 248302 (2009)], while we provide detailed information on its derivation and general properties.

Magnetic ground state of the multiferroic hexagonal LuFe O3

NASA Astrophysics Data System (ADS)

Suresh, Pittala; Vijaya Laxmi, K.; Bera, A. K.; Yusuf, S. M.; Chittari, Bheema Lingam; Jung, Jeil; Anil Kumar, P. S.

2018-05-01

The structural, electric, and magnetic properties of bulk hexagonal LuFe O3 are investigated. Single phase hexagonal LuFe O3 has been successfully stabilized in the bulk form without any doping by sol-gel method. The hexagonal crystal structure with P 63c m space group has been confirmed by x-ray-diffraction, neutron-diffraction, and Raman spectroscopy study at room temperature. Neutron diffraction confirms the hexagonal phase of LuFe O3 persists down to 6 K. Further, the x-ray photoelectron spectroscopy established the 3+ oxidation state of Fe ions. The temperature-dependent magnetic dc susceptibility, specific heat, and neutron-diffraction studies confirm an antiferromagnetic ordering below the Néel temperature (TN)˜130 K . Analysis of magnetic neutron-diffraction patterns reveals an in-plane (a b -plane) 120∘ antiferromagnetic structure, characterized by a propagation vector k =(0 0 0 ) with an ordered moment of 2.84 μB/F e3 + at 6 K. The 120∘ antifferomagnetic ordering is further confirmed by spin-orbit coupling density functional theory calculations. The on-site coulomb interaction (U ) and Hund's parameter (JH) on Fe atoms reproduced the neutron-diffraction Γ1 spin pattern among the Fe atoms. P -E loop measurements at room temperature confirm an intrinsic ferroelectricity of the sample with remnant polarization Pr˜0.18 μ C /c m2 . A clear anomaly in the dielectric data is observed at ˜TN revealing the presence of magnetoelectric coupling. A change in the lattice constants at TN has also been found, indicating the presence of a strong magnetoelastic coupling. Thus a coupling between lattice, electric, and magnetic degrees of freedom is established in bulk hexagonal LuFe O3 .

An equivalent dipole analysis of PZT ceramics and lead-free piezoelectric single crystals

NASA Astrophysics Data System (ADS)

Bell, Andrew J.

2016-04-01

The recently proposed Equivalent Dipole Model for describing the electromechanical properties of ionic solids in terms of 3 ions and 2 bonds has been applied to PZT ceramics and lead-free single crystal piezoelectric materials, providing analysis in terms of an effective ionic charge and the asymmetry of the interatomic force constants. For PZT it is shown that, as a function of composition across the morphotropic phase boundary, the dominant bond compliance peaks at 52% ZrO2. The stiffer of the two bonds shows little composition dependence with no anomaly at the phase boundary. The effective charge has a maximum value at 50% ZrO2, decreasing across the phase boundary region, but becoming constant in the rhombohedral phase. The single crystals confirm that both the asymmetry in the force constants and the magnitude of effective charge are equally important in determining the values of the piezoelectric charge coefficient and the electromechanical coupling coefficient. Both are apparently temperature dependent, increasing markedly on approaching the Curie temperature.

Two coupled effects of sub micron silica particles on the mechanical relaxation behavior of ethylene-propylene-diene rubber chains.

PubMed

Gu, Zhen; Zhang, Xian; Ding, Xin; Bao, Chao; Fang, Fei; Li, Shiyuan; Zhou, Haifeng; Xue, Meng; Wang, Huan; Tian, Xingyou

2014-08-28

This article studied the influence of silica (SiO2) particles on the crosslinked network and the molecular mobility of ethylene-propylene-diene (EPDM) rubber chains by dynamic mechanical analysis (DMA). When SiO2 fraction is lower than 8 phr, the chain segments that participate in the glass-rubber transition (α transition) decrease with increasing the SiO2 content, while the whole crosslinked network is almost unaffected by the presence of SiO2. When the SiO2 fraction increases to about 20 phr, there appears a new tan δ peak (α' transition) above the α transition. This could be because the crosslinking reaction took place only on a small scale and the formed network became gradually incomplete when the content of the particles exceeded some critical value, and the α' transition is attributed primarily to the motion of non-elastic network chains loosely attached to the three-dimensional network. However, at SiO2 loadings higher than 40 phr, the crosslinking density was kept basically constant. The α' transition is hindered by a restriction of the chain mobility due to SiO2. The different changes of α' transition depended on the two coupled effects of SiO2, including restricting the chain mobility and decreasing the crosslinking density. Correspondingly, with increasing the mobility of EPDM chains and SiO2-induced strengthening, the mechanical properties of EPDM composite are dramatically improved. With the addition of 20 phr of SiO2 in the EPDM, a 113% increase in the elongation at break, a 510% increase in the fracture energy, and a 283% increase in the tensile strength are achieved.

Phase modulation in dipolar-coupled A 2 spin systems: effect of maximum state mixing in 1H NMR in vivo

NASA Astrophysics Data System (ADS)

Schröder, Leif; Schmitz, Christian; Bachert, Peter

2004-12-01

Coupling constants of nuclear spin systems can be determined from phase modulation of multiplet resonances. Strongly coupled systems such as citrate in prostatic tissue exhibit a more complex modulation than AX connectivities, because of substantial mixing of quantum states. An extreme limit is the coupling of n isochronous spins (A n system). It is observable only for directly connected spins like the methylene protons of creatine and phosphocreatine which experience residual dipolar coupling in intact muscle tissue in vivo. We will demonstrate that phase modulation of this "pseudo-strong" system is quite simple compared to those of AB systems. Theory predicts that the spin-echo experiment yields conditions as in the case of weak interactions, in particular, the phase modulation depends linearly on the line splitting and the echo time.

Multiverse understanding of cosmological coincidences

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

Bousso, Raphael; Hall, Lawrence J.; Nomura, Yasunori

2009-09-15

There is a deep cosmological mystery: although dependent on very different underlying physics, the time scales of structure formation, of galaxy cooling (both radiatively and against the CMB), and of vacuum domination do not differ by many orders of magnitude, but are all comparable to the present age of the universe. By scanning four landscape parameters simultaneously, we show that this quadruple coincidence is resolved. We assume only that the statistical distribution of parameter values in the multiverse grows towards certain catastrophic boundaries we identify, across which there are drastic regime changes. We find order-of-magnitude predictions for the cosmological constant,more » the primordial density contrast, the temperature at matter-radiation equality, the typical galaxy mass, and the age of the universe, in terms of the fine structure constant and the electron, proton and Planck masses. Our approach permits a systematic evaluation of measure proposals; with the causal patch measure, we find no runaway of the primordial density contrast and the cosmological constant to large values.« less

High-pressure study of layered nitride superconductors

NASA Astrophysics Data System (ADS)

Taguchi, Y.; Hisakabe, M.; Ohishi, Y.; Yamanaka, S.; Iwasa, Y.

2004-09-01

Pressure dependence of critical temperature, lattice constant, and phonon frequency has been investigated for layered nitride superconductors, ZrNCl0.7 and Li0.5(THF)yHfNCl . The analysis of the data in terms of MacMillan’s theory indicated that the relevant phonon frequencies are low ( ≈50 and 100cm-1 , respectively), and that the electron-phonon coupling constant λ is larger than 3 in both compounds in sharp contrast with previous experimental and theoretical results. This result may suggest a possibility that other bosonic excitation than phonon additionally contributes to the pairing interaction in these materials.

Multiscale Electrodynamics/Time-Dependent Density Functional Theory Modeling of Coupled Plasmon/Molecule Excitations

NASA Astrophysics Data System (ADS)

Lopata, Kenneth; Smith, Holden

The coupled dynamics of molecular chromophores and plasmons at surface of metal nanostructures are important for a range of processes such as molecular sensing, light harvesting, and near-field photochemistry. Modeling these dynamics from first principles, however, is challenging, as the large system sizes precludes a purely quantum mechanical treatment. In this talk I will present an approach based on propagating the plasmonic currents and fields using electrodynamics (finite-difference time-domain) with each chromophore described using an isolated quantum sub-region embedded in the overall classical background. This approach can be readily parallelized over these quantum regions, which enables large multiscale simulations of tens or hundreds of dyes, each of which is described individually by real-time time-dependent density functional theory. Application to gold nanoparticles coated with malachite green and rhodamine 6G monolayers shows good agreement with experimentally measured coupling spectra, including the polariton peaks, as well as the plasmon and molecular depletions. This research was supported by the Louisiana Board of Regents Research Competitiveness Subprogram under Contract Number LEQSF(2014-17)-RD-A-0.

Gravitational particle production in inflation. A fresh look

NASA Astrophysics Data System (ADS)

Yajnik, Urjit A.

1990-01-01

Gravitational production of energy density in the case of a minimally coupled scalar field is treated using quantum field theory in curved spacetime. We calculate 0> of the produced particles. The results for the massless case can be applied to gravitons, but an unphysically large contribution is found from wavelengths longer than the horizon size. Gravitons of wavelengths smaller that the horizon give rise to energy density ϱgrav~H4 (H being the Hubble constant during inflation). In the case of a light scalar of mass m≪H the long wavelengths contribute ϱm~H5/m, which too can become unphysically large for sufficiently small m. We also discuss how this energy density subsequently evolves. Address after August 1989: Physics Department, Indian Institute of Technology, Bombay 400 076, India.

Short range ferromagnetic, magneto-electric, and magneto-dielectric effect in ceramic Co{sub 3}TeO{sub 6}

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

Singh, Harishchandra, E-mail: singh85harish@gmail.com, E-mail: singh85harish@rrcat.gov.in; Ghosh, Haranath; Indus Synchrotrons Utilization Division, Raja Ramanna Center for Advanced Technology, Indore 452013

2016-01-28

We report observation of magneto-electric and magneto-dielectric couplings along with short range ferromagnetic order in ceramic Cobalt Tellurate (Co{sub 3}TeO{sub 6}, CTO) using magnetic, structural, dielectric, pyroelectric, and polarization studies. DC magnetization along with dielectric constant measurements indicate a coupling between magnetic order and electrical polarization. A strong anomaly in the dielectric constant at ∼17.4 K in zero magnetic field indicates spontaneous electric polarization, consistent with a recent neutron diffraction study. Observation of weak short range ferromagnetic order at lower temperatures is attributed to the Griffiths-like ferromagnetism. Furthermore, magnetic field dependence of the ferroelectric transition follows earlier theoretical predictions, applicable tomore » single crystal CTO. Finally, combined dielectric, pyroelectric, and polarization measurements suggest that the ground state of CTO may possess spontaneous symmetry breaking in the absence of magnetic field.« less

Steady-state kinetics of solitary batrachotoxin-treated sodium channels. Kinetics on a bounded continuum of polymer conformations.

PubMed Central

Rubinson, K A

1992-01-01

The underlying principles of the kinetics and equilibrium of a solitary sodium channel in the steady state are examined. Both the open and closed kinetics are postulated to result from round-trip excursions from a transition region that separates the openable and closed forms. Exponential behavior of the kinetics can have origins different from small-molecule systems. These differences suggest that the probability density functions (PDFs) that describe the time dependences of the open and closed forms arise from a distribution of rate constants. The distribution is likely to arise from a thermal modulation of the channel structure, and this provides a physical basis for the following three-variable equation: [formula; see text] Here, A0 is a scaling term, k is the mean rate constant, and sigma quantifies the Gaussian spread for the contributions of a range of effective rate constants. The maximum contribution is made by k, with rates faster and slower contributing less. (When sigma, the standard deviation of the spread, goes to zero, then p(f) = A0 e-kt.) The equation is applied to the single-channel steady-state probability density functions for batrachotoxin-treated sodium channels (1986. Keller et al. J. Gen. Physiol. 88: 1-23). The following characteristics are found: (a) The data for both open and closed forms of the channel are fit well with the above equation, which represents a Gaussian distribution of first-order rate processes. (b) The simple relationship [formula; see text] holds for the mean effective rat constants. Or, equivalently stated, the values of P open calculated from the k values closely agree with the P open values found directly from the PDF data. (c) In agreement with the known behavior of voltage-dependent rate constants, the voltage dependences of the mean effective rate constants for the opening and closing of the channel are equal and opposite over the voltage range studied. That is, [formula; see text] "Bursts" are related to the well-known cage effect of solution chemistry. PMID:1312365

Ecological drivers of guanaco recruitment: variable carrying capacity and density dependence.

PubMed

Marino, Andrea; Pascual, Miguel; Baldi, Ricardo

2014-08-01

Ungulates living in predator-free reserves offer the opportunity to study the influence of food limitation on population dynamics without the potentially confounding effects of top-down regulation or livestock competition. We assessed the influence of relative forage availability and population density on guanaco recruitment in two predator-free reserves in eastern Patagonia, with contrasting scenarios of population density. We also explored the relative contribution of the observed recruitment to population growth using a deterministic linear model to test the assumption that the studied populations were closed units. The observed densities increased twice as fast as our theoretical populations, indicating that marked immigration has taken place during the recovery phase experienced by both populations, thus we rejected the closed-population assumption. Regarding the factors driving variation in recruitment, in the low- to medium-density setting, we found a positive linear relationship between recruitment and surrogates of annual primary production, whereas no density dependence was detected. In contrast, in the high-density scenario, both annual primary production and population density showed marked effects, indicating a positive relationship between recruitment and per capita food availability above a food-limitation threshold. Our results support the idea that environmental carrying capacity fluctuates in response to climatic variation, and that these fluctuations have relevant consequences for herbivore dynamics, such as amplifying density dependence in drier years. We conclude that including the coupling between environmental variability in resources and density dependence is crucial to model ungulate population dynamics; to overlook temporal changes in carrying capacity may even mask density dependence as well as other important processes.

Nonadiabatic rate constants for proton transfer and proton-coupled electron transfer reactions in solution: Effects of quadratic term in the vibronic coupling expansion

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

Soudackov, Alexander V.; Hammes-Schiffer, Sharon

2015-11-21

Rate constant expressions for vibronically nonadiabatic proton transfer and proton-coupled electron transfer reactions are presented and analyzed. The regimes covered include electronically adiabatic and nonadiabatic reactions, as well as high-frequency and low-frequency proton donor-acceptor vibrational modes. These rate constants differ from previous rate constants derived with the cumulant expansion approach in that the logarithmic expansion of the vibronic coupling in terms of the proton donor-acceptor distance includes a quadratic as well as a linear term. The analysis illustrates that inclusion of this quadratic term in the framework of the cumulant expansion framework may significantly impact the rate constants at highmore » temperatures for proton transfer interfaces with soft proton donor-acceptor modes that are associated with small force constants and weak hydrogen bonds. The effects of the quadratic term may also become significant in these regimes when using the vibronic coupling expansion in conjunction with a thermal averaging procedure for calculating the rate constant. In this case, however, the expansion of the coupling can be avoided entirely by calculating the couplings explicitly for the range of proton donor-acceptor distances sampled. The effects of the quadratic term for weak hydrogen-bonding systems are less significant for more physically realistic models that prevent the sampling of unphysical short proton donor-acceptor distances. Additionally, the rigorous relation between the cumulant expansion and thermal averaging approaches is clarified. In particular, the cumulant expansion rate constant includes effects from dynamical interference between the proton donor-acceptor and solvent motions and becomes equivalent to the thermally averaged rate constant when these dynamical effects are neglected. This analysis identifies the regimes in which each rate constant expression is valid and thus will be important for future applications to proton transfer and proton-coupled electron transfer in chemical and biological processes.« less

Absolute NMR shielding scales and nuclear spin–rotation constants in {sup 175}LuX and {sup 197}AuX (X = {sup 19}F, {sup 35}Cl, {sup 79}Br and {sup 127}I)

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

Demissie, Taye B., E-mail: taye.b.demissie@uit.no; Komorovsky, Stanislav; Repisky, Michal

2015-10-28

We present nuclear spin–rotation constants, absolute nuclear magnetic resonance (NMR) shielding constants, and shielding spans of all the nuclei in {sup 175}LuX and {sup 197}AuX (X = {sup 19}F, {sup 35}Cl, {sup 79}Br, {sup 127}I), calculated using coupled-cluster singles-and-doubles with a perturbative triples (CCSD(T)) correction theory, four-component relativistic density functional theory (relativistic DFT), and non-relativistic DFT. The total nuclear spin–rotation constants determined by adding the relativistic corrections obtained from DFT calculations to the CCSD(T) values are in general in agreement with available experimental data, indicating that the computational approach followed in this study allows us to predict reliable results formore » the unknown spin–rotation constants in these molecules. The total NMR absolute shielding constants are determined for all the nuclei following the same approach as that applied for the nuclear spin–rotation constants. In most of the molecules, relativistic effects significantly change the computed shielding constants, demonstrating that straightforward application of the non-relativistic formula relating the electronic contribution to the nuclear spin–rotation constants and the paramagnetic contribution to the shielding constants does not yield correct results. We also analyze the origin of the unusually large absolute shielding constant and its relativistic correction of gold in AuF compared to the other gold monohalides.« less

Direct evaluation of boson dynamics via finite-temperature time-dependent variation with multiple Davydov states.

PubMed

Fujihashi, Yuta; Wang, Lu; Zhao, Yang

2017-12-21

Recent advances in quantum optics allow for exploration of boson dynamics in dissipative many-body systems. However, the traditional descriptions of quantum dissipation using reduced density matrices are unable to capture explicit information of bath dynamics. In this work, efficient evaluation of boson dynamics is demonstrated by combining the multiple Davydov Ansatz with finite-temperature time-dependent variation, going beyond what state-of-the-art density matrix approaches are capable to offer for coupled electron-boson systems. To this end, applications are made to excitation energy transfer in photosynthetic systems, singlet fission in organic thin films, and circuit quantum electrodynamics in superconducting devices. Thanks to the multiple Davydov Ansatz, our analysis of boson dynamics leads to clear revelation of boson modes strongly coupled to electronic states, as well as in-depth description of polaron creation and destruction in the presence of thermal fluctuations.

Time-dependent broken-symmetry density functional theory simulation of the optical response of entangled paramagnetic defects: Color centers in lithium fluoride

NASA Astrophysics Data System (ADS)

Janesko, Benjamin G.

2018-02-01

Parameter-free atomistic simulations of entangled solid-state paramagnetic defects may aid in the rational design of devices for quantum information science. This work applies time-dependent density functional theory (TDDFT) embedded-cluster simulations to a prototype entangled-defect system, namely two adjacent singlet-coupled F color centers in lithium fluoride. TDDFT calculations accurately reproduce the experimental visible absorption of both isolated and coupled F centers. The most accurate results are obtained by combining spin symmetry breaking to simulate strong correlation, a large fraction of exact (Hartree-Fock-like) exchange to minimize the defect electrons' self-interaction error, and a standard semilocal approximation for dynamical correlations between the defect electrons and the surrounding ionic lattice. These results motivate application of two-reference correlated ab initio approximations to the M-center, and application of TDDFT in parameter-free simulations of more complex entangled paramagnetic defect architectures.

Hidden axion dark matter decaying through mixing with QCD axion and the 3.5 keV X-ray line

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

Higaki, Tetsutaro; Kitajima, Naoya; Takahashi, Fuminobu, E-mail: thigaki@post.kek.jp, E-mail: kitajima@tuhep.phys.tohoku.ac.jp, E-mail: fumi@tuhep.phys.tohoku.ac.jp

2014-12-01

Hidden axions may be coupled to the standard model particles through a kinetic or mass mixing with QCD axion. We study a scenario in which a hidden axion constitutes a part of or the whole of dark matter and decays into photons through the mixing, explaining the 3.5 keV X-ray line signal. Interestingly, the required long lifetime of the hidden axion dark matter can be realized for the QCD axion decay constant at an intermediate scale, if the mixing is sufficiently small. In such a two component dark matter scenario, the primordial density perturbations of the hidden axion can bemore » highly non-Gaussian, leading to a possible dispersion in the X-ray line strength from various galaxy clusters and near-by galaxies. We also discuss how the parallel and orthogonal alignment of two axions affects their couplings to gauge fields. In particular, the QCD axion decay constant can be much larger than the actual Peccei-Quinn symmetry breaking.« less

Electric Properties of Pb(Sb1/2Nb1/2)O3 PbTiO3 PbZrO3 Ceramics

NASA Astrophysics Data System (ADS)

Kawamura, Yasushi; Ohuchi, Hiromu

1994-09-01

Solid-solution ceramics of ternary system xPb(Sb1/2Nb1/2)O3 yPbTiO3 zPbZrO3 were prepared by the solid-state reaction of powder materials. Ceramic, electric, dielectric and piezoelectric properties and crystal structures of the system were studied. Sintering of the system xPb(Sb1/2Nb1/2)O3 yPbTiO3 zPbZrO3 is much easier than that of each end composition, and well-sintered high-density ceramics were obtained for the compositions near the morphotropic transformation. Piezoelectric ceramics with high relative dielectric constants, high radial coupling coefficient and low resonant resistance were obtained for the composition near the morphotropic transformation. The composition Pb(Sb1/2Nb1/2)0.075Ti0.45Zr0.475O3 showed the highest dielectric constant (ɛr=1690), and the composition Pb(Sb1/2Nb1/2)0.05Ti0.45Zr0.5O3 showed the highest radial coupling coefficient (kp=64%).

Strain and ferroelectric soft-mode induced superconductivity in strontium titanate

NASA Astrophysics Data System (ADS)

Dunnett, K.; Narayan, Awadhesh; Spaldin, N. A.; Balatsky, A. V.

2018-04-01

We investigate the effects of strain on superconductivity with particular reference to SrTiO3. Assuming that a ferroelectric mode that softens under tensile strain is responsible for the coupling, an increase in the critical temperature and range of carrier densities for superconductivity is predicted, while the peak of the superconducting dome shifts towards lower carrier densities. Using a Ginzburg-Landau approach in 2D, we find a linear dependence of the critical temperature on strain: if the couplings between the order parameter and strains in different directions differ while their sum is fixed, different behaviors under uniaxial and biaxial strain can be understood.

Nonrelativistic approaches derived from point-coupling relativistic models

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

Lourenco, O.; Dutra, M.; Delfino, A.

2010-03-15

We construct nonrelativistic versions of relativistic nonlinear hadronic point-coupling models, based on new normalized spinor wave functions after small component reduction. These expansions give us energy density functionals that can be compared to their relativistic counterparts. We show that the agreement between the nonrelativistic limit approach and the Skyrme parametrizations becomes strongly dependent on the incompressibility of each model. We also show that the particular case A=B=0 (Walecka model) leads to the same energy density functional of the Skyrme parametrizations SV and ZR2, while the truncation scheme, up to order {rho}{sup 3}, leads to parametrizations for which {sigma}=1.

Influence of heat and particle fluxes nonlocality on spatial distribution of plasma density in two-chamber inductively coupled plasma sources

NASA Astrophysics Data System (ADS)

Kudryavtsev, A. A.; Serditov, K. Yu.

2012-07-01

This study presents 2D simulations of the two-chamber inductively coupled plasma source where power is supplied in the small discharge chamber and extends by electron thermal conductivity mechanism to the big diffusion chamber. Depending on pressure, two main scenarios of plasma density and its spatial distribution behavior were identified. One case is characterized by the localization of plasma in the small driver chamber where power is deposed. Another case describes when the diffusion chamber becomes the main source of plasma with maximum of the electron density. The differences in spatial distribution are caused by local or non-local behavior of electron energy transport in the discharge volume due to different characteristic scale of heat transfer with electronic conductivity.

Density functional theory studies on the structures and electronic communication of meso-ferrocenylporphyrins: long range orbital coupling via porphyrin core.

PubMed

Zhang, Lijuan; Qi, Dongdong; Zhang, Yuexing; Bian, Yongzhong; Jiang, Jianzhuang

2011-02-01

The molecular and electronic structures together with the electronic absorption spectra of a series of metal free meso-ferrocenylporphyrins, namely 5-ferrocenylporphyrin (1), 5,10-diferrocenylporphyrin (2), 5,15-diferrocenylporphyrin (3), 5,10,15-triferrocenylporphyrin (4), and 5,10,15,20-tetraferrocenylporphyrin (5) have been studied with the density functional theory (DFT) and time-dependent density functional theory (TD-DFT) methods. For the purpose of comparative studies, metal free porphyrin without any ferrocenyl group (0) and isolated ferrocene (6) were also calculated. The effects of the number and position of meso-attached ferrocenyl substituents on their molecular and electronic structures, atomic charges, molecular orbitals, and electronic absorption spectra of 1-5 were systematically investigated. The orbital coupling is investigated in detail, explaining well the long range coupling of ferrocenyl substituents connected via porphyrin core and the systematic change in the electronic absorption spectra of porphyrin compounds. Copyright © 2010 Elsevier Inc. All rights reserved.

Sound waves and flexural mode dynamics in two-dimensional crystals

NASA Astrophysics Data System (ADS)

Michel, K. H.; Scuracchio, P.; Peeters, F. M.

2017-09-01

Starting from a Hamiltonian with anharmonic coupling between in-plane acoustic displacements and out-of-plane (flexural) modes, we derived coupled equations of motion for in-plane displacements correlations and flexural mode density fluctuations. Linear response theory and time-dependent thermal Green's functions techniques are applied in order to obtain different response functions. As external perturbations we allow for stresses and thermal heat sources. The displacement correlations are described by a Dyson equation where the flexural density distribution enters as an additional perturbation. The flexural density distribution satisfies a kinetic equation where the in-plane lattice displacements act as a perturbation. In the hydrodynamic limit this system of coupled equations is at the basis of a unified description of elastic and thermal phenomena, such as isothermal versus adiabatic sound motion and thermal conductivity versus second sound. The general theory is formulated in view of application to graphene, two-dimensional h-BN, and 2H-transition metal dichalcogenides and oxides.

Chlorine decay and bacterial inactivation kinetics in drinking water in the tropics.

PubMed

Thøgersen, J; Dahi, E

1996-09-01

The decay of free chlorine (Cl2) and combined chlorine (mostly monochloramine: NH2Cl) and the inactivation of bacteria was examined in Dar es Salaam, Tanzania. Batch experiments, pilot-scale pipe experiments and full-scale pipe experiments were carried out to establish the kinetics for both decay and inactivation, and to compare the two disinfectants for use under tropical conditions. The decay of both disinfectants closely followed first order kinetics, with respect to the concentration of both disinfectant and disinfectant-consuming substances. Bacterial densities exhibited a kinetic pattern consisting of first order inactivation with respect to the density of the bacteria and the concentration of the disinfectant, and first order growth with respect to the bacterial density. The disinfection kinetic model takes the decaying concentration of the disinfectant into account. The decay rate constant for free chlorine was 114 lg(-1)h(-1), while the decay rate constant for combined chlorine was 1.84 lg(-1)h(-1) (1.6% of the decay rate for free chlorine). The average concentration of disinfectant consuming substances in the water phase was 2.6 mg Cl2/l for free chlorine and 5.6 mg NH2Cl/l for combined chlorine. The decay rate constant and the concentration of disinfectant consuming substances when water was pumped through pipes, depended on whether or not chlorination was continuous. Combined chlorine especially could clean the pipes of disinfectant consuming substances. The inactivation rate constant λ, was estimated at 3.06×10(4) lg(-1)h(-1). Based on the inactivation rate constant, and a growth rate constant determined in a previous study, the critical concentration of free chlorine was found to be 0.08 mg Cl2/l. The critical concentration is a value below which growth rates dominate over inactivation.

Low energy determination of the QCD strong coupling constant on the lattice

DOE PAGES

Maezawa, Yu; Petreczky, Peter

2016-09-28

Here we present a determination of the strong coupling constant from lattice QCD using the moments of pseudo-scalar charmonium correlators calculated using highly improved staggerered quark action. We obtain a value α s( μ = mc) = 0.3397(56), which is the lowest energy determination of the strong coupling constant so far.

Heating rate effects in simulated liquid Al2O_3

NASA Astrophysics Data System (ADS)

van Hoang, Vo

2006-01-01

The heating rate effects in simulated liquid Al{2}O{3} have been investigated by Molecular Dynamics (MD) method. Simulations were done in the basic cube under periodic boundary conditions containing 3000 ions with Born-Mayer type pair potentials. The temperature of the system was increasing linearly in time from the zero temperature as T(t)=T0 +γ t, where γ is the heating rate. The heating rate dependence of density and enthalpy of the system was found. Calculations show that static properties of the system such as the coordination number distributions and bond-angle distributions slightly depend on γ . Structure of simulated amorphous Al{2}O{3} model with the real density at the ambient pressure is in good agreement with Lamparter's experimental data. The heating rate dependence of dynamics of the system has been studied through the diffusion constant, mean-squared atomic displacement and comparison of partial radial distribution functions (PRDFs) for 10% most mobile and immobile particles with the corresponding mean ones. Finally, the evolution of diffusion constant of Al and O particles and structure of the system upon heating for the smallest heating rate was studied and presented. And we find that the temperature dependence of self-diffusion constant in the high temperature region shows a crossover to one which can be described well by a power law, D∝ (T-Tc )^γ . The critical temperature Tc is about 3500 K and the exponent γ is close to 0.941 for Al and to 0.925 for O particles. The glass phase transition temperature Tg for the Al{2}O{3} system is at anywhere around 2000 K.

The Effects of Experimental Conditions on the Refractive Index and Density of Low-Temperature Ices: Solid Carbon Dioxide

NASA Technical Reports Server (NTRS)

Loeffler, M. J.; Moore, M. H.; Gerakines, P. A.

2016-01-01

We present the first study on the effects of the deposition technique on the measurements of the visible refractive index and the density of a low-temperature ice using solid carbon dioxide (CO2) at 14-70 K as an example. While our measurements generally agree with previous studies that show a dependence of index and density on temperature below 50 K, we also find that the measured values depend on the method used to create each sample. Below 50 K, we find that the refractive index varied by as much as 4% and the density by as much as 16% at a single temperature depending on the deposition method. We also show that the Lorentz-Lorenz approximation is valid for solid CO2 across the full 14-70 K temperature range, regardless of the deposition method used. Since the refractive index and density are important in calculations of optical constants and infrared (IR) band strengths of materials, our results suggest that the deposition method must be considered in cases where nvis and ? are not measured in the same experimental setup where the IR spectral measurements are made.

A new time dependent density functional algorithm for large systems and plasmons in metal clusters

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

Baseggio, Oscar; Fronzoni, Giovanna; Stener, Mauro, E-mail: stener@univ.trieste.it

2015-07-14

A new algorithm to solve the Time Dependent Density Functional Theory (TDDFT) equations in the space of the density fitting auxiliary basis set has been developed and implemented. The method extracts the spectrum from the imaginary part of the polarizability at any given photon energy, avoiding the bottleneck of Davidson diagonalization. The original idea which made the present scheme very efficient consists in the simplification of the double sum over occupied-virtual pairs in the definition of the dielectric susceptibility, allowing an easy calculation of such matrix as a linear combination of constant matrices with photon energy dependent coefficients. The methodmore » has been applied to very different systems in nature and size (from H{sub 2} to [Au{sub 147}]{sup −}). In all cases, the maximum deviations found for the excitation energies with respect to the Amsterdam density functional code are below 0.2 eV. The new algorithm has the merit not only to calculate the spectrum at whichever photon energy but also to allow a deep analysis of the results, in terms of transition contribution maps, Jacob plasmon scaling factor, and induced density analysis, which have been all implemented.« less

Kinks in the σ band of graphene induced by electron-phonon coupling.

PubMed

Mazzola, Federico; Wells, Justin W; Yakimova, Rositza; Ulstrup, Søren; Miwa, Jill A; Balog, Richard; Bianchi, Marco; Leandersson, Mats; Adell, Johan; Hofmann, Philip; Balasubramanian, T

2013-11-22

Angle-resolved photoemission spectroscopy reveals pronounced kinks in the dispersion of the σ band of graphene. Such kinks are usually caused by the combination of a strong electron-boson interaction and the cutoff in the Fermi-Dirac distribution. They are therefore not expected for the σ band of graphene that has a binding energy of more than ≈3.5 eV. We argue that the observed kinks are indeed caused by the electron-phonon interaction, but the role of the Fermi-Dirac distribution cutoff is assumed by a cutoff in the density of σ states. The existence of the effect suggests a very weak coupling of holes in the σ band not only to the π electrons of graphene but also to the substrate electronic states. This is confirmed by the presence of such kinks for graphene on several different substrates that all show a strong coupling constant of λ≈1.

The study for the incipient solvation process of NaCl in water: the observation of the NaCl-(H2O)n (n = 1, 2, and 3) complexes using Fourier-transform microwave spectroscopy.

PubMed

Mizoguchi, Asao; Ohshima, Yasuhiro; Endo, Yasuki

2011-08-14

Pure rotational spectra of the sodium chloride-water complexes, NaCl-(H(2)O)(n) (n = 1, 2, and 3), in the vibronic ground state have been observed by a Fourier- transform microwave spectrometer coupled with a laser ablation source. The (37)Cl-isotopic species and a few deuterated species have also been observed. From the analyses of the spectra, the rotational constants, the centrifugal distortion constants, and the nuclear quadrupole coupling constants of the Na and Cl nuclei were determined precisely for all the species. The molecular structures of NaCl-(H(2)O)(n) were determined using the rotational constants and the molecular symmetry. The charge distributions around Na and Cl nuclei in NaCl are dramatically changed by the complex formation with H(2)O. Prominent dependences of the bond lengths r(Na-Cl) on the number of H(2)O were also observed. By a comparison with results of theoretical studies, it is shown that the structure of NaCl-(H(2)O)(3) is approaching to that of the contact ion-pair, which is considered to be an intermediate species in the incipient solvation process.

The symmetry energy, neutron skin thickness and isovector dipole response of neutron-rich nuclei

NASA Astrophysics Data System (ADS)

Horvat, A.; Paar, N.

2015-04-01

The isotopic evolution of the relationship between the symmetry energy at saturation density of nuclear matter (J), neutron skin thickness (ΔR) and relevant observables related to isovector dipole excitations in neutron rich 116-136Sn isotopes has been investigated in the framework of relativistic nuclear energy density functional theory. The description employs a family of effective interactions with density dependent meson-nucleon couplings (DDME) spanning the range of values J = 30 - 38 MeV.

Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations

NASA Astrophysics Data System (ADS)

Kubas, Adam; Hoffmann, Felix; Heck, Alexander; Oberhofer, Harald; Elstner, Marcus; Blumberger, Jochen

2014-03-01

We introduce a database (HAB11) of electronic coupling matrix elements (Hab) for electron transfer in 11 π-conjugated organic homo-dimer cations. High-level ab inito calculations at the multireference configuration interaction MRCI+Q level of theory, n-electron valence state perturbation theory NEVPT2, and (spin-component scaled) approximate coupled cluster model (SCS)-CC2 are reported for this database to assess the performance of three DFT methods of decreasing computational cost, including constrained density functional theory (CDFT), fragment-orbital DFT (FODFT), and self-consistent charge density functional tight-binding (FODFTB). We find that the CDFT approach in combination with a modified PBE functional containing 50% Hartree-Fock exchange gives best results for absolute Hab values (mean relative unsigned error = 5.3%) and exponential distance decay constants β (4.3%). CDFT in combination with pure PBE overestimates couplings by 38.7% due to a too diffuse excess charge distribution, whereas the economic FODFT and highly cost-effective FODFTB methods underestimate couplings by 37.6% and 42.4%, respectively, due to neglect of interaction between donor and acceptor. The errors are systematic, however, and can be significantly reduced by applying a uniform scaling factor for each method. Applications to dimers outside the database, specifically rotated thiophene dimers and larger acenes up to pentacene, suggests that the same scaling procedure significantly improves the FODFT and FODFTB results for larger π-conjugated systems relevant to organic semiconductors and DNA.