Magnetocrystalline anisotropy in cobalt based magnets: a choice of correlation parameters and the relativistic effects

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

Nguyen, Manh Cuong; Yao, Yongxin; Wang, Cai-Zhuang

The dependence of the magnetocrystalline anisotropy energy (MAE) in MCo 5 (M = Y, La, Ce, Gd) and CoPt on the Coulomb correlations and strength of spin orbit (SO) interaction within the GGA + U scheme is investigated. A range of parameters suitable for the satisfactory description of key magnetic properties is determined. We show that for a large variation of SO interaction the MAE in these materials can be well described by the traditional second order perturbation theory. We also show that in these materials the MAE can be both proportional and negatively proportional to the orbital moment anisotropymore » (OMA) of Co atoms. Dependence of relativistic effects on Coulomb correlations, applicability of the second order perturbation theory for the description of MAE, and effective screening of the SO interaction in these systems are discussed using a generalized virial theorem. Finally, such determined sets of parameters of Coulomb correlations can be used in much needed large scale atomistic simulations.« less

(14)N overtone transition in double rotation solid-state NMR.

PubMed

Haies, Ibraheem M; Jarvis, James A; Brown, Lynda J; Kuprov, Ilya; Williamson, Philip T F; Carravetta, Marina

2015-10-07

Solid-state NMR transitions involving outer energy levels of the spin-1 (14)N nucleus are immune, to first order in perturbation theory, to the broadening caused by the nuclear quadrupole interaction. The corresponding overtone spectra, when acquired in conjunction with magic-angle sample spinning, result in lines, which are just a few kHz wide, permitting the direct detection of nitrogen compounds without the need for labeling. Despite the success of this technique, "overtone" resonances are still broadened due to indirect, second order effects arising from the large quadrupolar interaction. Here we demonstrate that another order of magnitude in spectral resolution may be gained by using double rotation. This brings the width of the (14)N solid-state NMR lines much closer to the region commonly associated with high-resolution solid-state NMR spectroscopy of (15)N and demonstrates the improvements in resolution that may be possible through the development of pulsed methodologies to suppress these second order effects.

Theory of plasmonic effects in nonlinear optics: the case of graphene

NASA Astrophysics Data System (ADS)

Rostami, Habib; Katsnelson, Mikhail I.; Polini, Marco; Mikhail I. Katsnelson Collaboration; Habib Rostami; Marco Polini Collaboration

The nonlinear optical properties of two-dimensional electronic systems are beginning to attract considerable interest both in the theoretical and experimental sectors. Recent experiments on the nonlinear optical properties of graphene reveal considerably strong third harmonic generation and four-wave mixing of this single-atomic-layer electronic system. We develop a large-N theory of electron-electron interaction corrections to multi-legged Feynman diagrams describing second- and third-order nonlinear response functions. Our theory is completely general and is useful to understand all second- and third-order nonlinear effects, including harmonic generation, wave mixing, and photon drag. We apply our theoretical framework to the case of graphene, by carrying out microscopic calculations of the second- and third-order nonlinear response functions of an interacting two-dimensional gas of massless Dirac fermions. We compare our results with recent measurements, where all-optical launching of graphene plasmons has been achieved. This work was supported by Fondazione Istituto Italiano di Tecnologia, the European Union's Horizon 2020 research and innovation programme under Grant agreement No. 696656 GrapheneCore, and the ERC Advanced Grant 338957 FEMTO/NANO (M.I.K.).

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

NASA Astrophysics Data System (ADS)

Throckmorton, Robert; Hofmann, Johannes; Barnes, Edwin

We develop a theory for electron-electron interaction-induced many-body effects in three dimensional (3D) 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 (RG) 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 non-monotonically as the low-energy, non-interacting 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 relative to the leading-order result. Supported by LPS-MPO-CMTC.

Coulomb Interactions in Hanbury Brown-Twiss Experiments with Electrons

ERIC Educational Resources Information Center

Shen, Kan

2009-01-01

This dissertation examines the effect of Coulomb interactions in Hanbury Brown-Twiss (HBT) type experiments with electrons. HBT experiments deal with intensity interference, which is related to the second-order correlation function of the particle field. This is an extension of the usual amplitude interference experiment, such as Young's…

Nonlinear evolution of energetic-particles-driven waves in collisionless plasmas

NASA Astrophysics Data System (ADS)

Li, Shuhan; Liu, Jinyuan; Wang, Feng; Shen, Wei; Li, Dong

2018-06-01

A one-dimensional electrostatic collisionless particle-in-cell code has been developed to study the nonlinear interaction between electrostatic waves and energetic particles (EPs). For a single wave, the results are clear and agree well with the existing theories. For coexisting two waves, although the mode nonlinear coupling between two wave fields is ignored, the second-order phase space islands can still exist between first-order islands generated by the two waves. However, the second-order phase islands are not formed by the superposed wave fields and the perturbed motions of EPs induced by the combined effect of two main resonances make these structures in phase space. Owing to these second-order islands, energy can be transferred between waves, even if the overlap of two main resonances never occurs. Depending on the distance between the main resonance islands in velocity space, the second-order island can affect the nonlinear dynamics and saturations of waves.

First- and second-order metal-insulator phase transitions and topological aspects of a Hubbard-Rashba system

NASA Astrophysics Data System (ADS)

Marcelino, Edgar

2017-05-01

This paper considers a model consisting of a kinetic term, Rashba spin-orbit coupling and short-range Coulomb interaction at zero temperature. The Coulomb interaction is decoupled by a mean-field approximation in the spin channel using field theory methods. The results feature a first-order phase transition for any finite value of the chemical potential and quantum criticality for vanishing chemical potential. The Hall conductivity is also computed using the Kubo formula in a mean-field effective Hamiltonian. In the limit of infinite mass the kinetic term vanishes and all the phase transitions are of second order; in this case the spontaneous symmetry-breaking mechanism adds a ferromagnetic metallic phase to the system and features a zero-temperature quantization of the Hall conductivity in the insulating one.

Skyrme interaction to second order in nuclear matter

NASA Astrophysics Data System (ADS)

Kaiser, N.

2015-09-01

Based on the phenomenological Skyrme interaction various density-dependent nuclear matter quantities are calculated up to second order in many-body perturbation theory. The spin-orbit term as well as two tensor terms contribute at second order to the energy per particle. The simultaneous calculation of the isotropic Fermi-liquid parameters provides a rigorous check through the validity of the Landau relations. It is found that published results for these second order contributions are incorrect in most cases. In particular, interference terms between s-wave and p-wave components of the interaction can contribute only to (isospin or spin) asymmetry energies. Even with nine adjustable parameters, one does not obtain a good description of the empirical nuclear matter saturation curve in the low density region 0\\lt ρ \\lt 2{ρ }0. The reason for this feature is the too strong density-dependence {ρ }8/3 of several second-order contributions. The inclusion of the density-dependent term \\frac{1}{6}{t}3{ρ }1/6 is therefore indispensable for a realistic description of nuclear matter in the Skyrme framework.

Rigorous theory of molecular orientational nonlinear optics

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

Kwak, Chong Hoon, E-mail: chkwak@ynu.ac.kr; Kim, Gun Yeup

2015-01-15

Classical statistical mechanics of the molecular optics theory proposed by Buckingham [A. D. Buckingham and J. A. Pople, Proc. Phys. Soc. A 68, 905 (1955)] has been extended to describe the field induced molecular orientational polarization effects on nonlinear optics. In this paper, we present the generalized molecular orientational nonlinear optical processes (MONLO) through the calculation of the classical orientational averaging using the Boltzmann type time-averaged orientational interaction energy in the randomly oriented molecular system under the influence of applied electric fields. The focal points of the calculation are (1) the derivation of rigorous tensorial components of the effective molecularmore » hyperpolarizabilities, (2) the molecular orientational polarizations and the electronic polarizations including the well-known third-order dc polarization, dc electric field induced Kerr effect (dc Kerr effect), optical Kerr effect (OKE), dc electric field induced second harmonic generation (EFISH), degenerate four wave mixing (DFWM) and third harmonic generation (THG). We also present some of the new predictive MONLO processes. For second-order MONLO, second-order optical rectification (SOR), Pockels effect and difference frequency generation (DFG) are described in terms of the anisotropic coefficients of first hyperpolarizability. And, for third-order MONLO, third-order optical rectification (TOR), dc electric field induced difference frequency generation (EFIDFG) and pump-probe transmission are presented.« less

Matter bispectrum beyond Horndeski theories

NASA Astrophysics Data System (ADS)

Hirano, Shin'ichi; Kobayashi, Tsutomu; Tashiro, Hiroyuki; Yokoyama, Shuichiro

2018-05-01

The Horndeski scalar-tensor theory and its recent extensions allow nonlinear derivative interactions of the scalar degree of freedom. We study the matter bispectrum of large scale structure as a probe of these modified gravity theories, focusing in particular on the effect of the terms that newly appear in the so-called "beyond Horndeski" theories. We derive the second-order solution for the matter density perturbations and find that the interactions beyond Horndeski lead to a new time-dependent coefficient in the second-order kernel which differs in general from the standard value of general relativity and the Horndeski theory. This can deform the matter bispectrum at the folded triangle configurations (k1+k2=k3 ), while it is never possible within the Horndeski theory.

Relativistic calculation of correlational energy for a helium-like atom

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

Palchikov, V.G.

This paper presents an analytical method for calculating the firstorder correlational energy from the electron interaction, taking account of lag effects. Explicit analytical expressions are obtained for radial matrix elements. The nonrelativistic limit is investigated. The given method may be used to calculate correlation effects in higher orders of perturbation theory (second and higher orders with respect to 1/z) using the Strum expansion for the Coulomb Green's functions.

Degenerate limit thermodynamics beyond leading order for models of dense matter

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

Constantinou, Constantinos, E-mail: c.constantinou@fz-juelich.de; Muccioli, Brian, E-mail: bm956810@ohio.edu; Prakash, Madappa, E-mail: prakash@ohio.edu

2015-12-15

Analytical formulas for next-to-leading order temperature corrections to the thermal state variables of interacting nucleons in bulk matter are derived in the degenerate limit. The formalism developed is applicable to a wide class of non-relativistic and relativistic models of hot and dense matter currently used in nuclear physics and astrophysics (supernovae, proto-neutron stars and neutron star mergers) as well as in condensed matter physics. We consider the general case of arbitrary dimensionality of momentum space and an arbitrary degree of relativity (for relativistic models). For non-relativistic zero-range interactions, knowledge of the Landau effective mass suffices to compute next-to-leading order effects,more » but for finite-range interactions, momentum derivatives of the Landau effective mass function up to second order are required. Results from our analytical formulas are compared with the exact results for zero- and finite-range potential and relativistic mean-field theoretical models. In all cases, inclusion of next-to-leading order temperature effects substantially extends the ranges of partial degeneracy for which the analytical treatment remains valid. Effects of many-body correlations that deserve further investigation are highlighted.« less

Effect of interacting second- and third-order stimulus-dependent correlations on population-coding asymmetries.

PubMed

Montangie, Lisandro; Montani, Fernando

2016-10-01

Spike correlations among neurons are widely encountered in the brain. Although models accounting for pairwise interactions have proved able to capture some of the most important features of population activity at the level of the retina, the evidence shows that pairwise neuronal correlation analysis does not resolve cooperative population dynamics by itself. By means of a series expansion for short time scales of the mutual information conveyed by a population of neurons, the information transmission can be broken down into firing rate and correlational components. In a proposed extension of this framework, we investigate the information components considering both second- and higher-order correlations. We show that the existence of a mixed stimulus-dependent correlation term defines a new scenario for the interplay between pairwise and higher-than-pairwise interactions in noise and signal correlations that would lead either to redundancy or synergy in the information-theoretic sense.

Phase Transitions in Definite Total Spin States of Two-Component Fermi Gases.

PubMed

Yurovsky, Vladimir A

2017-05-19

Second-order phase transitions have no latent heat and are characterized by a change in symmetry. In addition to the conventional symmetric and antisymmetric states under permutations of bosons and fermions, mathematical group-representation theory allows for non-Abelian permutation symmetry. Such symmetry can be hidden in states with defined total spins of spinor gases, which can be formed in optical cavities. The present work shows that the symmetry reveals itself in spin-independent or coordinate-independent properties of these gases, namely as non-Abelian entropy in thermodynamic properties. In weakly interacting Fermi gases, two phases appear associated with fermionic and non-Abelian symmetry under permutations of particle states, respectively. The second-order transitions between the phases are characterized by discontinuities in specific heat. Unlike other phase transitions, the present ones are not caused by interactions and can appear even in ideal gases. Similar effects in Bose gases and strong interactions are discussed.

A Comparison between Oceanographic Parameters and Seafloor Pressures; Measured, Theoretical and Modelled, and Terrestrial Seismic Data

NASA Astrophysics Data System (ADS)

Donne, Sarah; Bean, Christopher; Craig, David; Dias, Frederic; Christodoulides, Paul

2016-04-01

Microseisms are continuous seismic vibrations which propagate mainly as surface Rayleigh and Love waves. They are generated by the Earth's oceans and there are two main types; primary and secondary microseisms. Primary microseisms are generated through the interaction of travelling surface gravity ocean waves with the seafloor in shallow waters relative to the wavelength of the ocean wave. Secondary microseisms, on the other hand are generated when two opposing wave trains interact and a non-linear second order effect produces a pressure fluctuation which is depth independent. The conditions necessary to produce secondary microseisms are presented in Longuet-Higgins (1950) through the interaction of two travelling waves with the same wave period and which interact at an angle of 180 degrees. Equivalent surface pressure density (p2l) is modelled using the numerical ocean wave model Wavewatch III and this term is considered as the microseism source term. This work presents an investigation of the theoretical second order pressures generated through the interaction of travelling waves with varying wave amplitude, period and angle of incidence. Predicted seafloor pressures calculated off the Southwest coast of Ireland are compared with terrestrially recorded microseism records, measured seafloor pressures and oceanographic parameters. The work presented in this study suggests that a broad set of sea states can generate second order seafloor pressures that are consistent with seafloor pressure measurements. Local seismic arrays throughout Ireland allow us to investigate the temporal covariance of these seafloor pressures with microseism source locations.

Application of Statistic Experimental Design to Assess the Effect of Gammairradiation Pre-Treatment on the Drying Characteristics and Qualities of Wheat

NASA Astrophysics Data System (ADS)

Yu, Yong; Wang, Jun

Wheat, pretreated by 60Co gamma irradiation, was dried by hot-air with irradiation dosage 0-3 kGy, drying temperature 40-60 °C, and initial moisture contents 19-25% (drying basis). The drying characteristics and dried qualities of wheat were evaluated based on drying time, average dehydration rate, wet gluten content (WGC), moisture content of wet gluten (MCWG)and titratable acidity (TA). A quadratic rotation-orthogonal composite experimental design, with three variables (at five levels) and five response functions, and analysis method were employed to study the effect of three variables on the individual response functions. The five response functions (drying time, average dehydration rate, WGC, MCWG, TA) correlated with these variables by second order polynomials consisting of linear, quadratic and interaction terms. A high correlation coefficient indicated the suitability of the second order polynomial to predict these response functions. The linear, interaction and quadratic effects of three variables on the five response functions were all studied.

Non-local Second Order Closure Scheme for Boundary Layer Turbulence and Convection

NASA Astrophysics Data System (ADS)

Meyer, Bettina; Schneider, Tapio

2017-04-01

There has been scientific consensus that the uncertainty in the cloud feedback remains the largest source of uncertainty in the prediction of climate parameters like climate sensitivity. To narrow down this uncertainty, not only a better physical understanding of cloud and boundary layer processes is required, but specifically the representation of boundary layer processes in models has to be improved. General climate models use separate parameterisation schemes to model the different boundary layer processes like small-scale turbulence, shallow and deep convection. Small scale turbulence is usually modelled by local diffusive parameterisation schemes, which truncate the hierarchy of moment equations at first order and use second-order equations only to estimate closure parameters. In contrast, the representation of convection requires higher order statistical moments to capture their more complex structure, such as narrow updrafts in a quasi-steady environment. Truncations of moment equations at second order may lead to more accurate parameterizations. At the same time, they offer an opportunity to take spatially correlated structures (e.g., plumes) into account, which are known to be important for convective dynamics. In this project, we study the potential and limits of local and non-local second order closure schemes. A truncation of the momentum equations at second order represents the same dynamics as a quasi-linear version of the equations of motion. We study the three-dimensional quasi-linear dynamics in dry and moist convection by implementing it in a LES model (PyCLES) and compare it to a fully non-linear LES. In the quasi-linear LES, interactions among turbulent eddies are suppressed but nonlinear eddy—mean flow interactions are retained, as they are in the second order closure. In physical terms, suppressing eddy—eddy interactions amounts to suppressing, e.g., interactions among convective plumes, while retaining interactions between plumes and the environment (e.g., entrainment and detrainment). In a second part, we employ the possibility to include non-local statistical correlations in a second-order closure scheme. Such non-local correlations allow to directly incorporate the spatially coherent structures that occur in the form of convective updrafts penetrating the boundary layer. This allows us to extend the work that has been done using assumed-PDF schemes for parameterising boundary layer turbulence and shallow convection in a non-local sense.

Selfishness as second-order altruism

PubMed Central

Eldakar, Omar Tonsi; Wilson, David Sloan

2008-01-01

Selfishness is seldom considered a group-beneficial strategy. In the typical evolutionary formulation, altruism benefits the group, selfishness undermines altruism, and the purpose of the model is to identify mechanisms, such as kinship or reciprocity, that enable altruism to evolve. Recent models have explored punishment as an important mechanism favoring the evolution of altruism, but punishment can be costly to the punisher, making it a form of second-order altruism. This model identifies a strategy called “selfish punisher” that involves behaving selfishly in first-order interactions and altruistically in second-order interactions by punishing other selfish individuals. Selfish punishers cause selfishness to be a self-limiting strategy, enabling altruists to coexist in a stable equilibrium. This polymorphism can be regarded as a division of labor, or mutualism, in which the benefits obtained by first-order selfishness help to “pay” for second-order altruism. PMID:18448681

Constrained State Estimation for Individual Localization in Wireless Body Sensor Networks

PubMed Central

Feng, Xiaoxue; Snoussi, Hichem; Liang, Yan; Jiao, Lianmeng

2014-01-01

Wireless body sensor networks based on ultra-wideband radio have recently received much research attention due to its wide applications in health-care, security, sports and entertainment. Accurate localization is a fundamental problem to realize the development of effective location-aware applications above. In this paper the problem of constrained state estimation for individual localization in wireless body sensor networks is addressed. Priori knowledge about geometry among the on-body nodes as additional constraint is incorporated into the traditional filtering system. The analytical expression of state estimation with linear constraint to exploit the additional information is derived. Furthermore, for nonlinear constraint, first-order and second-order linearizations via Taylor series expansion are proposed to transform the nonlinear constraint to the linear case. Examples between the first-order and second-order nonlinear constrained filters based on interacting multiple model extended kalman filter (IMM-EKF) show that the second-order solution for higher order nonlinearity as present in this paper outperforms the first-order solution, and constrained IMM-EKF obtains superior estimation than IMM-EKF without constraint. Another brownian motion individual localization example also illustrates the effectiveness of constrained nonlinear iterative least square (NILS), which gets better filtering performance than NILS without constraint. PMID:25390408

A computational study on the interaction between a vortex and a shock wave

NASA Technical Reports Server (NTRS)

Meadows, Kristine R.; Kumar, Ajay; Hussaini, M. Y.

1989-01-01

A computational study of two-dimensional shock vortex interaction is discussed in this paper. A second order upwind finite volume method is used to solve the Euler equations in conservation form. In this method, the shock wave is captured rather than fitted so that the cases where shock vortex interaction may cause secondary shocks can also be investigated. The effects of vortex strength on the computed flow and acoustic field generated by the interaction are qualitatively evaluated.

Spin-locking of half-integer quadrupolar nuclei in nuclear magnetic resonance of solids: second-order quadrupolar and resonance offset effects.

PubMed

Ashbrook, Sharon E; Wimperis, Stephen

2009-11-21

Spin-locking of spin I=3/2 and I=5/2 nuclei in the presence of small resonance offset and second-order quadrupolar interactions has been investigated using both exact and approximate theoretical and experimental nuclear magnetic resonance (NMR) approaches. In the presence of second-order quadrupolar interactions, we show that the initial rapid dephasing that arises from the noncommutation of the state prepared by the first pulse and the spin-locking Hamiltonian gives rise to tensor components of the spin density matrix that are antisymmetric with respect to inversion, in addition to those symmetric with respect to inversion that are found when only a first-order quadrupolar interaction is considered. We also find that spin-locking of multiple-quantum coherence in a static solid is much more sensitive to resonance offset than that of single-quantum coherence and show that good spin-locking of multiple-quantum coherence can still be achieved if the resonance offset matches the second-order shift of the multiple-quantum coherence in the appropriate reference frame. Under magic angle spinning (MAS) conditions, and in the "adiabatic" limit, we demonstrate that rotor-driven interconversion of central-transition single- and three-quantum coherences for a spin I=3/2 nucleus can be best achieved by performing the spin-locking on resonance with the three-quantum coherence in the three-quantum frame. Finally, in the "sudden" MAS limit, we show that spin I=3/2 spin-locking behavior is generally similar to that found in static solids, except when the central-transition nutation rate matches a multiple of the MAS rate and a variety of rotary resonance phenomena are observed depending on the internal spin interactions present. This investigation should aid in the application of spin-locking techniques to multiple-quantum NMR of quadrupolar nuclei and of cross-polarization and homonuclear dipolar recoupling experiments to quadrupolar nuclei such as (7)Li, (11)B, (17)O, (23)Na, and (27)Al.

All-Optical Control of Linear and Nonlinear Energy Transfer via the Zeno Effect

NASA Astrophysics Data System (ADS)

Guo, Xiang; Zou, Chang-Ling; Jiang, Liang; Tang, Hong X.

2018-05-01

Microresonator-based nonlinear processes are fundamental to applications including microcomb generation, parametric frequency conversion, and harmonics generation. While nonlinear processes involving either second- (χ(2 )) or third- (χ(3 )) order nonlinearity have been extensively studied, the interaction between these two basic nonlinear processes has seldom been reported. In this paper we demonstrate a coherent interplay between second- and third- order nonlinear processes. The parametric (χ(2 ) ) coupling to a lossy ancillary mode shortens the lifetime of the target photonic mode and suppresses its density of states, preventing the photon emissions into the target photonic mode via the Zeno effect. Such an effect is then used to control the stimulated four-wave mixing process and realize a suppression ratio of 34.5.

Multistability of second-order competitive neural networks with nondecreasing saturated activation functions.

PubMed

Nie, Xiaobing; Cao, Jinde

2011-11-01

In this paper, second-order interactions are introduced into competitive neural networks (NNs) and the multistability is discussed for second-order competitive NNs (SOCNNs) with nondecreasing saturated activation functions. Firstly, based on decomposition of state space, Cauchy convergence principle, and inequality technique, some sufficient conditions ensuring the local exponential stability of 2N equilibrium points are derived. Secondly, some conditions are obtained for ascertaining equilibrium points to be locally exponentially stable and to be located in any designated region. Thirdly, the theory is extended to more general saturated activation functions with 2r corner points and a sufficient criterion is given under which the SOCNNs can have (r+1)N locally exponentially stable equilibrium points. Even if there is no second-order interactions, the obtained results are less restrictive than those in some recent works. Finally, three examples with their simulations are presented to verify the theoretical analysis.

Nonlinear vibrational spectroscopy of surfactants at liquid interfaces

NASA Astrophysics Data System (ADS)

Miranda, Paulo Barbeitas

Surfactants are widely used to modify physical and chemical properties of interfaces. They play an important role in many technological problems. Surfactant monolayers are also of great scientific interest because they are two-dimensional systems that may exhibit a very rich phase transition behavior and can also be considered as a model system for biological interfaces. In this Thesis, we use a second-order nonlinear optical technique (Sum-Frequency Generation - SFG) to obtain vibrational spectra of surfactant monolayers at liquid/vapor and solid/liquid interfaces. The technique has several advantages: it is intrinsically surface-specific, can be applied to buried interfaces, has submonolayer sensitivity and is remarkably sensitive to the conformational order of surfactant monolayers. The first part of the Thesis is concerned with surfactant monolayers at the air/water interface (Langmuir films). Surface crystallization of an alcohol Langmuir film and of liquid alkanes are studied and their phase transition behaviors are found to be of different nature, although driven by similar intermolecular interactions. The effect of crystalline order of Langmuir monolayers on the interfacial water structure is also investigated. It is shown that water forms a well-ordered hydrogen-bonded network underneath an alcohol monolayer, in contrast to a fatty acid monolayer which induces a more disordered structure. In the latter case, ionization of the monolayer becomes more significant with increase of the water pH value, leading to an electric-field-induced ordering of interfacial water molecules. We also show that the orientation and conformation of fairly complicated molecules in a Langmuir monolayer can be completely mapped out using a combination of SFG and second harmonic generation (SHG). For a quantitative analysis of molecular orientation at an interface, local-field corrections must be included. The second part is a study of self-assembled surfactant monolayers at the solid/liquid interface. It is shown that the conformation of a monolayer adsorbed onto a solid substrate and immersed in a liquid is highly dependent on the monolayer surface density and on the nature of intermolecular interactions in the liquid. Fully packed monolayers are well ordered in any environment due to strong surfactant-surfactant interactions and limited liquid penetration into the monolayer. In contrast, loosely packed monolayers are very sensitive to the liquid environment. Non-polar liquids cause a mild increase in the surfactant conformational disorder. Polar liquids induce more disorder and hydrogen-bonding liquids produce highly disordered conformations due to the hydrophobic effect. When immersed in alkanes, under certain conditions the surfactant chains may become highly ordered due to their interaction with the liquid molecules (chain-chain interaction). In the case of long-chain alcohols, competition between the hydrophobic effect and chain-chain interaction is observed.

Quantum speed limit constraints on a nanoscale autonomous refrigerator

NASA Astrophysics Data System (ADS)

Mukhopadhyay, Chiranjib; Misra, Avijit; Bhattacharya, Samyadeb; Pati, Arun Kumar

2018-06-01

Quantum speed limit, furnishing a lower bound on the required time for the evolution of a quantum system through the state space, imposes an ultimate natural limitation to the dynamics of physical devices. Quantum absorption refrigerators, however, have attracted a great deal of attention in the past few years. In this paper, we discuss the effects of quantum speed limit on the performance of a quantum absorption refrigerator. In particular, we show that there exists a tradeoff relation between the steady cooling rate of the refrigerator and the minimum time taken to reach the steady state. Based on this, we define a figure of merit called "bounding second order cooling rate" and show that this scales linearly with the unitary interaction strength among the constituent qubits. We also study the increase of bounding second-order cooling rate with the thermalization strength. We subsequently demonstrate that coherence in the initial three qubit system can significantly increase the bounding second-order cooling rate. We study the efficiency of the refrigerator at maximum bounding second-order cooling rate and, in a limiting case, we show that the efficiency at maximum bounding second-order cooling rate is given by a simple formula resembling the Curzon-Ahlborn relation.

Tensor Fermi liquid parameters in nuclear matter from chiral effective field theory

NASA Astrophysics Data System (ADS)

Holt, J. W.; Kaiser, N.; Whitehead, T. R.

2018-05-01

We compute from chiral two- and three-body forces the complete quasiparticle interaction in symmetric nuclear matter up to twice nuclear matter saturation density. Second-order perturbative contributions that account for Pauli blocking and medium polarization are included, allowing for an exploration of the full set of central and noncentral operator structures permitted by symmetries and the long-wavelength limit. At the Hartree-Fock level, the next-to-next-to-leading order three-nucleon force contributes to all noncentral interactions, and their strengths grow approximately linearly with the nucleon density up to that of saturated nuclear matter. Three-body forces are shown to enhance the already strong proton-neutron effective tensor interaction, while the corresponding like-particle tensor force remains small. We also find a large isovector cross-vector interaction but small center-of-mass tensor interactions in the isoscalar and isovector channels. The convergence of the expansion of the noncentral quasiparticle interaction in Landau parameters and Legendre polynomials is studied in detail.

Breit interaction effects in relativistic theory of the nuclear spin-rotation tensor.

PubMed

Aucar, I Agustín; Gómez, Sergio S; Giribet, Claudia G; Ruiz de Azúa, Martín C

2013-09-07

In this work, relativistic effects on the nuclear spin-rotation (SR) tensor originated in the electron-nucleus and electron-electron Breit interactions are analysed. To this end, four-component numerical calculations were carried out in model systems HX (X=H,F,Cl,Br,I). The electron-nucleus Breit interaction couples the electrons and nuclei dynamics giving rise to a purely relativistic contribution to the SR tensor. Its leading order in 1/c is of the same value as that of relativistic corrections on the usual second order expression of the SR tensor considered in previous work [I. A. Aucar, S. S. Gómez, J. I. Melo, C. G. Giribet, and M. C. Ruiz de Azúa, J. Chem. Phys. 138, 134107 (2013)], and therefore it is absolutely necessary to establish its relative importance. For the sake of completeness, the corresponding effect originating in the electron-electron Breit interaction is also considered. It is verified that in all cases these Breit interactions yield only very small corrections to the SR tensors of both the X and H nuclei in the present series of compounds. Results of the present work strongly suggest that in order to achieve experimental accuracy in the theoretical study of the SR tensor both electron-nucleus and electron-electron Breit effects can be safely neglected.

Investigation of the linear and second-order nonlinear optical properties of molecular crystals within the local field theory.

PubMed

Seidler, Tomasz; Stadnicka, Katarzyna; Champagne, Benoît

2013-09-21

In this paper it is shown that modest calculations combining first principles evaluations of the molecular properties with electrostatic interaction schemes to account for the crystal environment effects are reliable for predicting and interpreting the experimentally measured electric linear and second-order nonlinear optical susceptibilities of molecular crystals within the experimental error bars. This is illustrated by considering two molecular crystals, namely: 2-methyl-4-nitroaniline and 4-(N,N-dimethylamino)-3-acetamidonitrobenzene. Three types of surrounding effects should be accounted for (i) the polarization due to the surrounding molecules, described here by static electric fields originating from their electric dipoles or charge distributions, (ii) the intermolecular interactions, which affect the geometry and particularly the molecular conformation, and (iii) the screening of the external electric field by the constitutive molecules. This study further highlights the role of electron correlation on the linear and nonlinear responses of molecular crystals and the challenge of describing frequency dispersion.

Spectra of turbulent static pressure fluctuations in jet mixing layers

NASA Technical Reports Server (NTRS)

Jones, B. G.; Adrian, R. J.; Nithianandan, C. K.; Planchon, H. P., Jr.

1977-01-01

Spectral similarity laws are derived for the power spectra of turbulent static pressure fluctuations by application of dimensional analysis in the limit of large turbulent Reynolds number. The theory predicts that pressure spectra are generated by three distinct types of interaction in the velocity fields: a fourth order interaction between fluctuating velocities, an interaction between the first order mean shear and the third order velocity fluctuations, and an interaction between the second order mean shear rate and the second order fluctuating velocity. Measurements of one-dimensional power spectra of the turbulent static pressure fluctuations in the driven mixing layer of a subsonic, circular jet are presented, and the spectra are examined for evidence of spectral similarity. Spectral similarity is found for the low wavenumber range when the large scale flow on the centerline of the mixing layer is self-preserving. The data are also consistent with the existence of universal inertial subranges for the spectra of each interaction mode.

Interactional Feedback in Naturalistic Interaction between L2 English Learners

ERIC Educational Resources Information Center

Ranaweera, Mahishi

2015-01-01

Theoretical and empirical data support that the feedback given in small group activities promote second language acquisition. There are many studies that have examined the impact of interaction on second language acquisition in controlled language situations. This study examines the small group activity "conversation partner" in order to…

Fourier's law of heat conduction: quantum mechanical master equation analysis.

PubMed

Wu, Lian-Ao; Segal, Dvira

2008-06-01

We derive the macroscopic Fourier's Law of heat conduction from the exact gain-loss time convolutionless quantum master equation under three assumptions for the interaction kernel. To second order in the interaction, we show that the first two assumptions are natural results of the long time limit. The third assumption can be satisfied by a family of interactions consisting of an exchange effect. The pure exchange model directly leads to energy diffusion in a weakly coupled spin- 12 chain.

Rapid measurement of protein osmotic second virial coefficients by self-interaction chromatography.

PubMed Central

Tessier, Peter M; Lenhoff, Abraham M; Sandler, Stanley I

2002-01-01

Weak protein interactions are often characterized in terms of the osmotic second virial coefficient (B(22)), which has been shown to correlate with protein phase behavior, such as crystallization. Traditional methods for measuring B(22), such as static light scattering, are too expensive in terms of both time and protein to allow extensive exploration of the effects of solution conditions on B(22). In this work we have measured protein interactions using self-interaction chromatography, in which protein is immobilized on chromatographic particles and the retention of the same protein is measured in isocratic elution. The relative retention of the protein reflects the average protein interactions, which we have related to the second virial coefficient via statistical mechanics. We obtain quantitative agreement between virial coefficients measured by self-interaction chromatography and traditional characterization methods for both lysozyme and chymotrypsinogen over a wide range of pH and ionic strengths, yet self-interaction chromatography requires at least an order of magnitude less time and protein than other methods. The method thus holds significant promise for the characterization of protein interactions requiring only commonly available laboratory equipment, little specialized expertise, and relatively small investments of both time and protein. PMID:11867474

Gettering in multicrystalline silicon: A design-of-experiments approach

NASA Astrophysics Data System (ADS)

Schubert, W. K.

1994-12-01

Design-of-experiment methods were used to study gettering due to phosphorus diffusion and aluminum alloying in four industrial multicrystalline silicon materials: Silicon-Film material from AstroPower, heat-exchanger method (HEM) material from Crystal Systems, edge-defined film-fed growth (EFG) material from Mobil Solar, and cast material from Solarex. Time and temperature for the diffusion and alloy processes were chosen for a four-factor quadratic interaction experiment. Simple diagnostic devices were used to evaluate the gettering. Only EFG and HEM materials exhibited statistically significant gettering effects within the ranges used for the various parameters. Diffusion and alloying temperature were significant for HEM material; also there was a second-order interaction between the diffusion time and temperature. There was no interaction between the diffusion and alloying processes in HEM material. EFG material showed a first-order dependence on diffusion temperature and a second-order interaction between the diffusion temperature and the alloying time. Gettering recommendations for the HEM material were used to produce the best-yet Sandia cells on this material, but correlation with the gettering experiment was not strong. Some of the discrepancy arises from necessary processing differences between the diagnostic devices and regular solar cells. This issue and other lessons learned concerning this type of experiment are discussed.

Incorporating social groups' responses in a descriptive model for second- and higher-order impact identification

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

Sutheerawatthana, Pitch, E-mail: pitch.venture@gmail.co; Minato, Takayuki, E-mail: minato@k.u-tokyo.ac.j

The response of a social group is a missing element in the formal impact assessment model. Previous discussion of the involvement of social groups in an intervention has mainly focused on the formation of the intervention. This article discusses the involvement of social groups in a different way. A descriptive model is proposed by incorporating a social group's response into the concept of second- and higher-order effects. The model is developed based on a cause-effect relationship through the observation of phenomena in case studies. The model clarifies the process by which social groups interact with a lower-order effect and thenmore » generate a higher-order effect in an iterative manner. This study classifies social groups' responses into three forms-opposing, modifying, and advantage-taking action-and places them in six pathways. The model is expected to be used as an analytical tool for investigating and identifying impacts in the planning stage and as a framework for monitoring social groups' responses during the implementation stage of a policy, plan, program, or project (PPPPs).« less

Second-order discrete Kalman filtering equations for control-structure interaction simulations

NASA Technical Reports Server (NTRS)

Park, K. C.; Belvin, W. Keith; Alvin, Kenneth F.

1991-01-01

A general form for the first-order representation of the continuous, second-order linear structural dynamics equations is introduced in order to derive a corresponding form of first-order Kalman filtering equations (KFE). Time integration of the resulting first-order KFE is carried out via a set of linear multistep integration formulas. It is shown that a judicious combined selection of computational paths and the undetermined matrices introduced in the general form of the first-order linear structural systems leads to a class of second-order discrete KFE involving only symmetric, N x N solution matrix.

Micro-/nanoscale multi-field coupling in nonlinear photonic devices

NASA Astrophysics Data System (ADS)

Yang, Qing; Wang, Yubo; Tang, Mingwei; Xu, Pengfei; Xu, Yingke; Liu, Xu

2017-08-01

The coupling of mechanics/electronics/photonics may improve the performance of nanophotonic devices not only in the linear region but also in the nonlinear region. This review letter mainly presents the recent advances on multi-field coupling in nonlinear photonic devices. The nonlinear piezoelectric effect and piezo-phototronic effects in quantum wells and fibers show that large second-order nonlinear susceptibilities can be achieved, and second harmonic generation and electro-optic modulation can be enhanced and modulated. Strain engineering can tune the lattice structures and induce second order susceptibilities in central symmetry semiconductors. By combining the absorption-based photoacoustic effect and intensity-dependent photobleaching effect, subdiffraction imaging can be achieved. This review will also discuss possible future applications of these novel effects and the perspective of their research. The review can help us develop a deeper knowledge of the substance of photon-electron-phonon interaction in a micro-/nano- system. Moreover, it can benefit the design of nonlinear optical sensors and imaging devices with a faster response rate, higher efficiency, more sensitivity and higher spatial resolution which could be applied in environmental detection, bio-sensors, medical imaging and so on.

Correlation effects in superconducting quantum dot systems

NASA Astrophysics Data System (ADS)

Pokorný, Vladislav; Žonda, Martin

2018-05-01

We study the effect of electron correlations on a system consisting of a single-level quantum dot with local Coulomb interaction attached to two superconducting leads. We use the single-impurity Anderson model with BCS superconducting baths to study the interplay between the proximity induced electron pairing and the local Coulomb interaction. We show how to solve the model using the continuous-time hybridization-expansion quantum Monte Carlo method. The results obtained for experimentally relevant parameters are compared with results of self-consistent second order perturbation theory as well as with the numerical renormalization group method.

Effective interactions in a quantum Bose-Bose mixture

NASA Astrophysics Data System (ADS)

Utesov, O. I.; Baglay, M. I.; Andreev, S. V.

2018-05-01

We generalize the Beliaev diagrammatic theory of an interacting spinless Bose-Einstein condensate to the case of a binary mixture. We derive a set of coupled Dyson equations and find analytically the Green's functions of the system. The elementary excitation spectrum consists of two branches, one of which takes the characteristic parabolic form ω ∝p2 in the limit of a spin-independent interaction. We observe renormalization of the magnon mass and the spin-wave velocity due to the Andreev-Bashkin entrainment effect. For a three-dimensional weakly interacting gas the spectrum can be obtained by applying the Bogoliubov transformation to a second-quantized Hamiltonian in which the microscopic two-body potentials in each channel are replaced by the corresponding off-shell scattering amplitudes. The superfluid drag density can be calculated by considering a mixture of phonons and magnons interacting via the effective potentials. We show that this problem is identical to the second-order perturbative treatment of a Bose polaron. In two dimensions the drag contributes to the magnon dispersion already in the first approximation. Our consideration provides a basis for systematic study of emergent phases in quantum degenerate Bose-Bose mixtures.

Role of phonons in the metal-insulator phase transition.

NASA Technical Reports Server (NTRS)

Langer, W. D.

1972-01-01

Review, for the transition series oxides, of the Mattis and Lander model, which is one of electrons interacting with lattice vibrations (electron and phonon interaction). The model displays superconducting, insulating, and metallic phases. Its basic properties evolve from a finite crystallographic distortion associated with a dominant phonon mode and the splitting of the Brillouin zone into two subzones, a property of simple cubic and body centered cubic lattices. The order of the metal-insulator phase transition is examined. The basic model has a second-order phase transition and the effects of additional mechanisms on the model are calculated. The way in which these mechanisms affect the magnetically ordered transition series oxides as described by the Hubbard model is discussed.

The Effects of Interactive and Passive Distraction on Cold Pressor Pain in Preschool-aged Children

PubMed Central

Dahlquist, Lynnda M.; Wohlheiter, Karen

2011-01-01

Objective Using a mixed model design, this study examined the effects of interactive versus passive distraction on healthy preschool-aged children’s cold pressor pain tolerance. Methods Sixty-one children aged 3–5 years were randomly assigned to one of the following: interactive distraction, passive distraction, or no distraction control. Participants underwent a baseline cold pressor trial followed by interactive distraction trial, passive distraction trial, or second baseline trial. One or two additional trials followed. Children originally assigned to distraction received the alternate distraction intervention. Controls participated in both interactive and passive distraction trials in counterbalanced order. Results Participants showed significantly higher pain tolerance during both interactive and passive distraction relative to baseline. The two distraction conditions did not differ. Conclusions Interactive and passive video game distraction appear to be effective for preschool-aged children during laboratory pain exposure. Future studies should examine whether more extensive training would enhance effects of interactive video game distraction. PMID:21278378

Saturation behavior: a general relationship described by a simple second-order differential equation.

PubMed

Kepner, Gordon R

2010-04-13

The numerous natural phenomena that exhibit saturation behavior, e.g., ligand binding and enzyme kinetics, have been approached, to date, via empirical and particular analyses. This paper presents a mechanism-free, and assumption-free, second-order differential equation, designed only to describe a typical relationship between the variables governing these phenomena. It develops a mathematical model for this relation, based solely on the analysis of the typical experimental data plot and its saturation characteristics. Its utility complements the traditional empirical approaches. For the general saturation curve, described in terms of its independent (x) and dependent (y) variables, a second-order differential equation is obtained that applies to any saturation phenomena. It shows that the driving factor for the basic saturation behavior is the probability of the interactive site being free, which is described quantitatively. Solving the equation relates the variables in terms of the two empirical constants common to all these phenomena, the initial slope of the data plot and the limiting value at saturation. A first-order differential equation for the slope emerged that led to the concept of the effective binding rate at the active site and its dependence on the calculable probability the interactive site is free. These results are illustrated using specific cases, including ligand binding and enzyme kinetics. This leads to a revised understanding of how to interpret the empirical constants, in terms of the variables pertinent to the phenomenon under study. The second-order differential equation revealed the basic underlying relations that describe these saturation phenomena, and the basic mathematical properties of the standard experimental data plot. It was shown how to integrate this differential equation, and define the common basic properties of these phenomena. The results regarding the importance of the slope and the new perspectives on the empirical constants governing the behavior of these phenomena led to an alternative perspective on saturation behavior kinetics. Their essential commonality was revealed by this analysis, based on the second-order differential equation.

Emotion in languaging: languaging as affective, adaptive, and flexible behavior in social interaction

PubMed Central

Jensen, Thomas W.

2014-01-01

This article argues for a view on languaging as inherently affective. Informed by recent ecological tendencies within cognitive science and distributed language studies a distinction between first order languaging (language as whole-body sense making) and second order language (language as system like constraints) is put forward. Contrary to common assumptions within linguistics and communication studies separating language-as-a-system from language use (resulting in separations between language vs. body-language and verbal vs. non-verbal communication etc.) the first/second order distinction sees language as emanating from behavior making it possible to view emotion and affect as integral parts languaging behavior. Likewise, emotion and affect are studied, not as inner mental states, but as processes of organism-environment interactions. Based on video recordings of interaction between (1) children with special needs, and (2) couple in therapy and the therapist patterns of reciprocal influences between interactants are examined. Through analyzes of affective stance and patterns of inter-affectivity it is exemplified how language and emotion should not be seen as separate phenomena combined in language use, but rather as completely intertwined phenomena in languaging behavior constrained by second order patterns. PMID:25076921

Enhanced Chiral Discriminatory van der Waals Interactions Mediated by Chiral Surfaces

NASA Astrophysics Data System (ADS)

Barcellona, Pablo; Safari, Hassan; Salam, A.; Buhmann, Stefan Yoshi

2017-05-01

We predict a discriminatory interaction between a chiral molecule and an achiral molecule which is mediated by a chiral body. To achieve this, we generalize the van der Waals interaction potential between two ground-state molecules with electric, magnetic, and chiral response to nontrivial environments. The force is evaluated using second-order perturbation theory with an effective Hamiltonian. Chiral media enhance or reduce the free interaction via many-body interactions, making it possible to measure the chiral contributions to the van der Waals force with current technology. The van der Waals interaction is discriminatory with respect to enantiomers of different handedness and could be used to separate enantiomers. We also suggest a specific geometric configuration where the electric contribution to the van der Waals interaction is zero, making the chiral component the dominant effect.

Phase transitions and thermodynamic properties of antiferromagnetic Ising model with next-nearest-neighbor interactions on the Kagomé lattice

NASA Astrophysics Data System (ADS)

Ramazanov, M. K.; Murtazaev, A. K.; Magomedov, M. A.; Badiev, M. K.

2018-06-01

We study phase transitions and thermodynamic properties in the two-dimensional antiferromagnetic Ising model with next-nearest-neighbor interaction on a Kagomé lattice by Monte Carlo simulations. A histogram data analysis shows that a second-order transition occurs in the model. From the analysis of obtained data, we can assume that next-nearest-neighbor ferromagnetic interactions in two-dimensional antiferromagnetic Ising model on a Kagomé lattice excite the occurrence of a second-order transition and unusual behavior of thermodynamic properties on the temperature dependence.

Interatomic interaction effects on second-order momentum correlations and Hong-Ou-Mandel interference of double-well-trapped ultracold fermionic atoms

NASA Astrophysics Data System (ADS)

Brandt, Benedikt B.; Yannouleas, Constantine; Landman, Uzi

2018-05-01

Identification and understanding of the evolution of interference patterns in two-particle momentum correlations as a function of the strength of interatomic interactions are important in explorations of the nature of quantum states of trapped particles. Together with the analysis of two-particle spatial correlations, they offer the prospect of uncovering fundamental symmetries and structure of correlated many-body states, as well as opening vistas into potential control and utilization of correlated quantum states as quantum-information resources. With the use of the second-order density matrix constructed via exact diagonalization of the microscopic Hamiltonian, and an analytic Hubbard-type model, we explore here the systematic evolution of characteristic interference patterns in the two-body momentum and spatial correlation maps of two entangled ultracold fermionic atoms in a double well, for the entire attractive- and repulsive-interaction range. We uncover quantum-statistics-governed bunching and antibunching, as well as interaction-dependent interference patterns, in the ground and excited states, and interpret our results in light of the Hong-Ou-Mandel interference physics, widely exploited in photon indistinguishability testing and quantum-information science.

Localized waves in three-component coupled nonlinear Schrödinger equation

NASA Astrophysics Data System (ADS)

Xu, Tao; Chen, Yong

2016-09-01

We study the generalized Darboux transformation to the three-component coupled nonlinear Schrödinger equation. First- and second-order localized waves are obtained by this technique. In first-order localized wave, we get the interactional solutions between first-order rogue wave and one-dark, one-bright soliton respectively. Meanwhile, the interactional solutions between one-breather and first-order rogue wave are also given. In second-order localized wave, one-dark-one-bright soliton together with second-order rogue wave is presented in the first component, and two-bright soliton together with second-order rogue wave are gained respectively in the other two components. Besides, we observe second-order rogue wave together with one-breather in three components. Moreover, by increasing the absolute values of two free parameters, the nonlinear waves merge with each other distinctly. These results further reveal the interesting dynamic structures of localized waves in the three-component coupled system. Project supported by the Global Change Research Program of China (Grant No. 2015CB953904), the National Natural Science Foundation of China (Grant Nos. 11275072 and 11435005), the Doctoral Program of Higher Education of China (Grant No. 20120076110024), the Network Information Physics Calculation of Basic Research Innovation Research Group of China (Grant No. 61321064), and Shanghai Collaborative Innovation Center of Trustworthy Software for Internet of Things, China (Grant No. ZF1213).

Effect analysis of quantum chemical descriptors and substituent characteristics on Henry's law constants of polybrominated diphenyl ethers at different temperatures.

PubMed

Long, Jiang; Youli, Qiu; Yu, Li

2017-11-01

Twelve substituent descriptors, 17 quantum chemical descriptors and 1/T were selected to establish a quantitative structure-property relationship (QSPR) model of Henry's law constants for 7 polybrominated diphenyl ethers (PBDEs) at five different temperatures. Then, the lgH of 202 congeners at different temperatures were predicted. The variation rule and regulating mechanism of lgH was studied from the perspectives of both quantum chemical descriptors and substituent characteristics. The R 2 for modeling and testing sets of the final QSPR model are 0.977 and 0.979, respectively, thus indicating good fitness and predictive ability for Henry' law constants of PBDEs at different temperatures. The favorable hydrogen binding sites are the 5,5',6,6'-positions for high substituent congeners and the O atom of the ether bond for low substituent congeners, which affects the interaction between PBDEs and water molecules. lgH is negatively and linearly correlated with 1/T, and the variation trends of lgH with temperature are primarily regulated by individual substituent characteristics, wherein: the more substituents involved, the smaller the lgH. The significant sequence for the main effect of substituent positions is para>meta>ortho, where the ortho-positions are mainly involved in second-order interaction effect (64.01%). Having two substituents in the same ring also provides a significant effect, with 81.36% of second-order interaction effects, particularly where there is an adjacent distribution (55.02%). Copyright © 2017 Elsevier Inc. All rights reserved.

A model to study finite-size and magnetic effects on the phase transition of a fermion interacting system

NASA Astrophysics Data System (ADS)

Corrêa, Emerson B. S.; Linhares, César A.; Malbouisson, Adolfo P. C.

2018-03-01

We present a model to study the effects from external magnetic field, chemical potential and finite size on the phase structures of a massive four- and six-fermion interacting systems. These effects are introduced by a method of compactification of coordinates, a generalization of the standard Matsubara prescription. Through the compactification of the z-coordinate and of imaginary time, we describe a heated system with the shape of a film of thickness L, at temperature β-1 undergoing first- or second-order phase transition. We have found a strong dependence of the temperature transition on the coupling constants λ and η. Besides inverse magnetic catalysis and symmetry breaking for both kinds of transition, we have found an inverse symmetry breaking phenomenon with respect to first-order phase transition.

Structural variability and the nature of intermolecular interactions in Watson-Crick B-DNA base pairs.

PubMed

Czyznikowska, Z; Góra, R W; Zaleśny, R; Lipkowski, P; Jarzembska, K N; Dominiak, P M; Leszczynski, J

2010-07-29

A set of nearly 100 crystallographic structures was analyzed using ab initio methods in order to verify the effect of the conformational variability of Watson-Crick guanine-cytosine and adenine-thymine base pairs on the intermolecular interaction energy and its components. Furthermore, for the representative structures, a potential energy scan of the structural parameters describing mutual orientation of the base pairs was carried out. The results were obtained using the hybrid variational-perturbational interaction energy decomposition scheme. The electron correlation effects were estimated by means of the second-order Møller-Plesset perturbation theory and coupled clusters with singles and doubles method adopting AUG-cc-pVDZ basis set. Moreover, the characteristics of hydrogen bonds in complexes, mimicking those appearing in B-DNA, were evaluated using topological analysis of the electron density. Although the first-order electrostatic energy is usually the largest stabilizing component, it is canceled out by the associated exchange repulsion in majority of the studied crystallographic structures. Therefore, the analyzed complexes of the nucleic acid bases appeared to be stabilized mainly by the delocalization component of the intermolecular interaction energy which, in terms of symmetry adapted perturbation theory, encompasses the second- and higher-order induction and exchange-induction terms. Furthermore, it was found that the dispersion contribution, albeit much smaller in terms of magnitude, is also a vital stabilizing factor. It was also revealed that the intermolecular interaction energy and its components are strongly influenced by four (out of six) structural parameters describing mutual orientation of bases in Watson-Crick pairs, namely shear, stagger, stretch, and opening. Finally, as a part of a model study, much of the effort was devoted to an extensive testing of the UBDB databank. It was shown that the databank quite successfully reproduces the electrostatic energy determined with the aid of ab initio methods.

Modeling the physisorption of graphene on metals

NASA Astrophysics Data System (ADS)

Tao, Jianmin; Tang, Hong; Patra, Abhirup; Bhattarai, Puskar; Perdew, John P.

2018-04-01

Many processes of technological and fundamental importance occur on surfaces. Adsorption is one of these phenomena that has received the most attention. However, it presents a great challenge to conventional density functional theory. Starting with the Lifshitz-Zaremba-Kohn second-order perturbation theory, here we develop a long-range van der Waals (vdW) correction for physisorption of graphene on metals. The model importantly includes quadrupole-surface interaction and screening effects. The results show that, when the vdW correction is combined with the Perdew-Burke-Enzerhof functional, it yields adsorption energies in good agreement with the random-phase approximation, significantly improving upon other vdW methods. We also find that, compared with the leading-order interaction, the higher-order quadrupole-surface correction accounts for about 25 % of the total vdW correction, suggesting the importance of the higher-order term.

Micromagnetics and second-order reversal-curves as a route to understanding FORC diagrams of nanoparticles

NASA Astrophysics Data System (ADS)

Winklhofer, M.

2007-05-01

First-order-reversal curve (FORC) diagrams have proven useful in characterizing fine magnetic particle systems in terms of microscopic switching field distributions, characteristic interaction strengths and mean-field effects. Despite the profusion of measured FORC data, we still lack a simple, generally valid recipe for the quantitative analysis of FORC diagrams, the reason being that most samples do not act like classical linear Preisach systems, giving rise to reversible magnetization changes that tend to blur contributions from irreversible switching events. A good example illustrating the confounding influence of reversible contributions are FORC diagrams for particle systems in which vortex configurations occur as remanent states. For non-interacting Fe nanodots with well-defined grain sizes around the zero-field SD/PSD transition and random easy-axis orientation, we will show how a combination of micromagnetic modelling and second-order- reversal-curves can be used to disentangle reversible and irreversible contributions to the FORC diagram. It will also be shown that remanence-based Preisach diagrams do not fully capture the irreversible parts.

Twin’s birth-order differences in height and body mass index from birth to old age: a pooled study of 26 twin cohorts participated in the CODATwins project

PubMed Central

Yokoyama, Yoshie; Jelenkovic, Aline; Sund, Reijo; Sung, Joohon; Hopper, John L; Ooki, Syuichi; Heikkilä, Kauko; Aaltonen, Sari; Tarnoki, Adam D; Tarnoki, David L; Willemsen, Gonneke; Bartels, Meike; van Beijsterveldt, Toos CEM; Saudino, Kimberly J; Cutler, Tessa L; Nelson, Tracy L; Whitfield, Keith E; Wardle, Jane; Llewellyn, Clare H; Fisher, Abigail; He, Mingguang; Ding, Xiaohu; Bjerregaard-Andersen, Morten; Beck-Nielsen, Henning; Sodemann, Morten; Song, Yun-Mi; Yang, Sarah; Lee, Kayoung; Jeong, Hoe-Uk; Knafo-Noam, Ariel; Mankuta, David; Abramson, Lior; Burt, S Alexandra; Klump, Kelly L; Ordoñana, Juan R; Sánchez-Romera, Juan F; Colodro-Conde, Lucia; Harris, Jennifer R; Brandt, Ingunn; Nilsen, Thomas Sevenius; Craig, Jeffrey M; Saffery, Richard; Ji, Fuling; Ning, Feng; Pang, Zengchang; Dubois, Lise; Boivin, Michel; Brendgen, Mara; Dionne, Ginette; Vitaro, Frank; Martin, Nicholas G; Medland, Sarah E; Montgomery, Grant W; Magnusson, Patrik KE; Pedersen, Nancy L; Aslan, Anna K Dahl; Tynelius, Per; Haworth, Claire MA; Plomin, Robert; Rebato, Esther; Rose, Richard J; Goldberg, Jack H; Rasmussen, Finn; Hur, Yoon-Mi; Sørensen, Thorkild IA; Boomsma, Dorret I; Kaprio, Jaakko; Silventoinen, Karri

2016-01-01

We analyzed birth order differences in means and variances of height and body mass index (BMI) in monozygotic (MZ) and dizygotic (DZ) twins from infancy to old age. The data were derived from the international CODATwins database. The total number of height and BMI measures from 0.5 to 79.5 years of age was 397,466. As expected, first-born twins had greater birth weight than second-born twins. With respect to height, first-born twins were slightly taller than second-born twins in childhood. After adjusting the results for birth weight, the birth order differences decreased and were not statistically significant anymore. First-born twins had greater BMI than the second-born twins over childhood and adolescence. After adjusting the results for birth weight, birth order was still associated with BMI until 12 years of age. No interaction effect between birth order and zygosity was found. Only limited evidence was found that birth order influenced variances of height or BMI. The results were similar among boys and girls and also in MZ and DZ twins. Overall, the differences in height and BMI between first and second born twins were modest even in early childhood, while adjustment for birth weight reduced the birth order differences but did not remove them for BMI. PMID:26996222

Twin's Birth-Order Differences in Height and Body Mass Index From Birth to Old Age: A Pooled Study of 26 Twin Cohorts Participating in the CODATwins Project.

PubMed

Yokoyama, Yoshie; Jelenkovic, Aline; Sund, Reijo; Sung, Joohon; Hopper, John L; Ooki, Syuichi; Heikkilä, Kauko; Aaltonen, Sari; Tarnoki, Adam D; Tarnoki, David L; Willemsen, Gonneke; Bartels, Meike; van Beijsterveldt, Toos C E M; Saudino, Kimberly J; Cutler, Tessa L; Nelson, Tracy L; Whitfield, Keith E; Wardle, Jane; Llewellyn, Clare H; Fisher, Abigail; He, Mingguang; Ding, Xiaohu; Bjerregaard-Andersen, Morten; Beck-Nielsen, Henning; Sodemann, Morten; Song, Yun-Mi; Yang, Sarah; Lee, Kayoung; Jeong, Hoe-Uk; Knafo-Noam, Ariel; Mankuta, David; Abramson, Lior; Burt, S Alexandra; Klump, Kelly L; Ordoñana, Juan R; Sánchez-Romera, Juan F; Colodro-Conde, Lucia; Harris, Jennifer R; Brandt, Ingunn; Nilsen, Thomas Sevenius; Craig, Jeffrey M; Saffery, Richard; Ji, Fuling; Ning, Feng; Pang, Zengchang; Dubois, Lise; Boivin, Michel; Brendgen, Mara; Dionne, Ginette; Vitaro, Frank; Martin, Nicholas G; Medland, Sarah E; Montgomery, Grant W; Magnusson, Patrik K E; Pedersen, Nancy L; Aslan, Anna K Dahl; Tynelius, Per; Haworth, Claire M A; Plomin, Robert; Rebato, Esther; Rose, Richard J; Goldberg, Jack H; Rasmussen, Finn; Hur, Yoon-Mi; Sørensen, Thorkild I A; Boomsma, Dorret I; Kaprio, Jaakko; Silventoinen, Karri

2016-04-01

We analyzed birth order differences in means and variances of height and body mass index (BMI) in monozygotic (MZ) and dizygotic (DZ) twins from infancy to old age. The data were derived from the international CODATwins database. The total number of height and BMI measures from 0.5 to 79.5 years of age was 397,466. As expected, first-born twins had greater birth weight than second-born twins. With respect to height, first-born twins were slightly taller than second-born twins in childhood. After adjusting the results for birth weight, the birth order differences decreased and were no longer statistically significant. First-born twins had greater BMI than the second-born twins over childhood and adolescence. After adjusting the results for birth weight, birth order was still associated with BMI until 12 years of age. No interaction effect between birth order and zygosity was found. Only limited evidence was found that birth order influenced variances of height or BMI. The results were similar among boys and girls and also in MZ and DZ twins. Overall, the differences in height and BMI between first- and second-born twins were modest even in early childhood, while adjustment for birth weight reduced the birth order differences but did not remove them for BMI.

Structure of the first- and second-neighbor shells of simulated water: Quantitative relation to translational and orientational order

NASA Astrophysics Data System (ADS)

Yan, Zhenyu; Buldyrev, Sergey V.; Kumar, Pradeep; Giovambattista, Nicolas; Debenedetti, Pablo G.; Stanley, H. Eugene

2007-11-01

We perform molecular dynamics simulations of water using the five-site transferable interaction potential (TIP5P) model to quantify structural order in both the first shell (defined by four nearest neighbors) and second shell (defined by twelve next-nearest neighbors) of a central water molecule. We find that the anomalous decrease of orientational order upon compression occurs in both shells, but the anomalous decrease of translational order upon compression occurs mainly in the second shell. The decreases of translational order and orientational order upon compression (called the “structural anomaly”) are thus correlated only in the second shell. Our findings quantitatively confirm the qualitative idea that the thermodynamic, structural, and hence dynamic anomalies of water are related to changes upon compression in the second shell.

Effect of interaction range on phonon relaxation in Fermi-Pasta-Ulam beta chain.

PubMed

Santhosh, G; Kumar, Deepak

2007-08-01

We study the effect of increasing the range of interactions on phonon relaxation in a chain of atoms with quartic anharmonicity. The study is motivated by recent numerical studies, showing that the value of the exponent alpha characterizing the divergence of conductivity with system size apparently depends on the presence of second neighbor couplings. We perform a quantum calculation of the wave-vector (q) dependent relaxation rate gamma(q) in the second order perturbation theory. The nonanalytic dependence of gamma(q) arises due to small-q singularity of the collision integral. We find that gamma(q) proportional to Aq(5/3) + Bq2. This gives rise to an asymptotic value alpha = 0.4, but the q2 terms lead to a higher apparent value of alpha at small sizes of the chain.

Array of nanoparticles coupling with quantum-dot: Lattice plasmon quantum features

NASA Astrophysics Data System (ADS)

Salmanogli, Ahmad; Gecim, H. Selcuk

2018-06-01

In this study, we analyze the interaction of lattice plasmon with quantum-dot in order to mainly examine the quantum features of the lattice plasmon containing the photonic/plasmonic properties. Despite optical properties of the localized plasmon, the lattice plasmon severely depends on the array geometry, which may influence its quantum features such as uncertainty and the second-order correlation function. To investigate this interaction, we consider a closed system containing an array of the plasmonic nanoparticles and quantum-dot. We analyze this system with full quantum theory by which the array electric far field is quantized and the strength coupling of the quantum-dot array is analytically calculated. Moreover, the system's dynamics are evaluated and studied via the Heisenberg-Langevin equations to attain the system optical modes. We also analytically examine the Purcell factor, which shows the effect of the lattice plasmon on the quantum-dot spontaneous emission. Finally, the lattice plasmon uncertainty and its time evolution of the second-order correlation function at different spatial points are examined. These parameters are dramatically affected by the retarded field effect of the array nanoparticles. We found a severe quantum fluctuation at points where the lattice plasmon occurs, suggesting that the lattice plasmon photons are correlated.

Reliable prediction of three-body intermolecular interactions using dispersion-corrected second-order Møller-Plesset perturbation theory

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

Huang, Yuanhang; Beran, Gregory J. O., E-mail: gregory.beran@ucr.edu

2015-07-28

Three-body and higher intermolecular interactions can play an important role in molecular condensed phases. Recent benchmark calculations found problematic behavior for many widely used density functional approximations in treating 3-body intermolecular interactions. Here, we demonstrate that the combination of second-order Møller-Plesset (MP2) perturbation theory plus short-range damped Axilrod-Teller-Muto (ATM) dispersion accurately describes 3-body interactions with reasonable computational cost. The empirical damping function used in the ATM dispersion term compensates both for the absence of higher-order dispersion contributions beyond the triple-dipole ATM term and non-additive short-range exchange terms which arise in third-order perturbation theory and beyond. Empirical damping enables this simplemore » model to out-perform a non-expanded coupled Kohn-Sham dispersion correction for 3-body intermolecular dispersion. The MP2 plus ATM dispersion model approaches the accuracy of O(N{sup 6}) methods like MP2.5 or even spin-component-scaled coupled cluster models for 3-body intermolecular interactions with only O(N{sup 5}) computational cost.« less

Differential effects of exogenous and endogenous attention on second-order texture contrast sensitivity

PubMed Central

Barbot, Antoine; Landy, Michael S.; Carrasco, Marisa

2012-01-01

The visual system can use a rich variety of contours to segment visual scenes into distinct perceptually coherent regions. However, successfully segmenting an image is a computationally expensive process. Previously we have shown that exogenous attention—the more automatic, stimulus-driven component of spatial attention—helps extract contours by enhancing contrast sensitivity for second-order, texture-defined patterns at the attended location, while reducing sensitivity at unattended locations, relative to a neutral condition. Interestingly, the effects of exogenous attention depended on the second-order spatial frequency of the stimulus. At parafoveal locations, attention enhanced second-order contrast sensitivity to relatively high, but not to low second-order spatial frequencies. In the present study we investigated whether endogenous attention—the more voluntary, conceptually-driven component of spatial attention—affects second-order contrast sensitivity, and if so, whether its effects are similar to those of exogenous attention. To that end, we compared the effects of exogenous and endogenous attention on the sensitivity to second-order, orientation-defined, texture patterns of either high or low second-order spatial frequencies. The results show that, like exogenous attention, endogenous attention enhances second-order contrast sensitivity at the attended location and reduces it at unattended locations. However, whereas the effects of exogenous attention are a function of the second-order spatial frequency content, endogenous attention affected second-order contrast sensitivity independent of the second-order spatial frequency content. This finding supports the notion that both exogenous and endogenous attention can affect second-order contrast sensitivity, but that endogenous attention is more flexible, benefitting performance under different conditions. PMID:22895879

Structural and elastic properties of InX (X = P, As, Sb) at pressure and room temperature

NASA Astrophysics Data System (ADS)

Pawar, Pooja; Singh, Sadhna

2018-06-01

We have investigated the pressure-induced phase transition of InX (X = P, As, Sb) from Zinc-Blende (ZB) to NaCl structure by using realistic interaction potential model involving the effect of temperature. This model consists of Coulomb interaction, three-body interaction and short-range overlap repulsive interaction upto the second nearest neighbor involving temperature. Phase-transition pressure is associated with a sudden collapse in volume, showing the incidence of first-order phase transition. The phase-transition pressure is associated with volume collapses, and the elastic constants obtained from the present model indicate good agreement with the available experimental and theoretical data.

Non-expanded dispersion and induction energies, and damping functions, for molecular interactions with application to HF-He

NASA Astrophysics Data System (ADS)

Knowles, Peter J.; Meath, William J.

The evaluation of second order non-expanded dispersion and induction energies, and the associated damping functions, for interactions involving molecules is discussed with emphasis placed on using the time-dependent coupled Hartree-Fock method. Results are given for the HF-He interaction for all individual partial wave non-expanded dispersion and induction energies varying asymptotically for large R through O(R-8) and O(R-10) respectively and for most of the individual dispersion energies varying as R-9 and R-10. They are used to illustrate various features of charge overlap effects and the damping functions for molecular interactions, which are considerably more complicated than for atom-atom interactions.

Active and passive distraction using a head-mounted display helmet: effects on cold pressor pain in children.

PubMed

Dahlquist, Lynnda M; McKenna, Kristine D; Jones, Katia K; Dillinger, Lindsay; Weiss, Karen E; Ackerman, Claire Sonntag

2007-11-01

The current study tested the effectiveness of interactive versus passive distraction that was delivered via a virtual reality type head-mounted display helmet for children experiencing cold pressor pain. Forty children, aged 5 to 13 years, underwent 1 or 2 baseline cold pressor trials followed by interactive distraction and passive distraction trials in counterbalanced order. Pain threshold and pain tolerance. Children who experienced either passive or interactive distraction demonstrated significant improvements in both pain tolerance and pain threshold relative to their baseline scores. In contrast, children who underwent a second cold pressor trial without distraction showed no significant improvements in pain tolerance or threshold. Although both distraction conditions were effective, the interactive distraction condition was significantly more effective. Implications for the treatment of children's distress during painful medical procedures are discussed. (PsycINFO Database Record (c) 2007 APA, all rights reserved).

Effects of Radiation Damping in Extreme Ultra-intense Laser-Plasma Interaction

NASA Astrophysics Data System (ADS)

Pandit, Rishi R.

Recent advances in the development of intense short pulse lasers are significant. Now it is available to access a laser with intensity 1021W/cm2 by focusing a petawatt class laser. In a few years, the intensity will exceed 1022W/cm2 , at which intensity electrons accelerated by the laser get energy more than 100 MeV and start to emit radiation strongly. Resultingly, the damping of electron motion can become large. In order to study this problem, we developed a code to solve a set of equations describing the evolution of a strong electromagnetic wave interacting with a single electron. Usually the equation of motion of an electron including radiation damping under the influence of electromagnetic fields is derived from the Lorentz-Dirac equation treating the damping as a perturbation. So far people had used the first order damping equation. This is because the second order term seems to be small and actually it is negligible under 1022W/cm2 intensity. The derivation of 2nd order equation is also complicated and challenging. We derived the second order damping equations for the first time and implemented in the code. The code was then tested via single particle motion in the extreme intensity laser. It was found that the 1st order damping term is reasonable up to the intensity 1022W/cm2, but the 2nd oder term becomes not negligible and comparable in magnitude to the first order term beyond 1023W/cm2. The radiation damping model was introduced using a one-dimensional particle-in-cell code (PIC), and tested in the laser-plasma interaction at extreme intensity. The strong damping of hot electrons in high energy tail was demonstrated in PIC simulations.

Effect of a Biopsychosocial Approach on Patient Satisfaction and Patterns of Care

PubMed Central

Margalit, Alon P A; Glick, Shimon M; Benbassat, Jochanan; Cohen, Ayala

2004-01-01

BACKGROUND There is a growing tendency to include in medical curricula teaching programs that promote a biopsychosocial (BPS) approach to patient care. However, we know of no attempts to assess their effect on patterns of care and health care expenditures. OBJECTIVE To determine whether 1) a teaching intervention aiming to promote a BPS approach to care affects the duration of the doctor-patient encounter, health expenditures, and patient satisfaction with care, and 2) the teaching method employed affects these outcomes. METHODS We compared two teaching methods. The first one (didactic) consisted of reading assignments, lectures, and group discussions. The second (interactive) consisted of reading assignments, small group discussions, Balint groups, and role-playing exercises. We videotaped patient encounters 1 month before and 6 months after the teaching interventions, and recorded the duration of the videotaped encounters and whether the doctor had prescribed medications, ordered tests, and referred the patient to consultants. Patient satisfaction was measured by a structured questionnaire. RESULTS Both teaching interventions were followed by a reduction in medications prescribed and by improved patient satisfaction. Compared to the didactic group, the interactive group prescribed even fewer medications, ordered fewer laboratory examinations, and elicited higher scores of patient satisfaction. The average duration of the encounters after the didactic and interactive teaching interventions was longer than that before by 36 and 42 seconds, respectively. CONCLUSIONS A BPS teaching intervention may reduce health care expenditures and enhance patients' satisfaction, without changing markedly the duration of the encounter. An interactive method of instruction was more effective in achieving these objectives than a didactic one. PMID:15109309

Effects of Deception on Children's Understanding of Second-Order False Belief

ERIC Educational Resources Information Center

Miller, Scott A.

2013-01-01

This research examined two questions: effects of deception on children's understanding of second-order false belief, and possible effects of number of siblings on second-order performance. Kindergarten children responded to 3 second-order problems that varied in the presence and the nature of deception. Performance was better on the problems…

Approximate analytical solutions of a pair of coupled anharmonic oscillators

NASA Astrophysics Data System (ADS)

Alam, Nasir; Mandal, Swapan; Öhberg, Patrik

2015-02-01

The Hamiltonian and the corresponding equations of motion involving the field operators of two quartic anharmonic oscillators indirectly coupled via a linear oscillator are constructed. The approximate analytical solutions of the coupled differential equations involving the non-commuting field operators are solved up to the second order in the anharmonic coupling. In the absence of nonlinearity these solutions are used to calculate the second order variances and hence the squeezing in pure and in mixed modes. The higher order quadrature squeezing and the amplitude squared squeezing of various field modes are also investigated where the squeezing in pure and in mixed modes are found to be suppressed. Moreover, the absence of a nonlinearity prohibits the higher order quadrature and higher ordered amplitude squeezing of the input coherent states. It is established that the mere coupling of two oscillators through a third one is unable to produce any squeezing effects of input coherent light, but the presence of a nonlinear interaction may provide squeezed states and other nonclassical phenomena.

Second-Order Perturbation Theory for Generalized Active Space Self-Consistent-Field Wave Functions.

PubMed

Ma, Dongxia; Li Manni, Giovanni; Olsen, Jeppe; Gagliardi, Laura

2016-07-12

A multireference second-order perturbation theory approach based on the generalized active space self-consistent-field (GASSCF) wave function is presented. Compared with the complete active space (CAS) and restricted active space (RAS) wave functions, GAS wave functions are more flexible and can employ larger active spaces and/or different truncations of the configuration interaction expansion. With GASSCF, one can explore chemical systems that are not affordable with either CASSCF or RASSCF. Perturbation theory to second order on top of GAS wave functions (GASPT2) has been implemented to recover the remaining electron correlation. The method has been benchmarked by computing the chromium dimer ground-state potential energy curve. These calculations show that GASPT2 gives results similar to CASPT2 even with a configuration interaction expansion much smaller than the corresponding CAS expansion.

Coexistence of superconductivity and antiferromagnetism probed by simultaneous nuclear magnetic resonance and electrical transport in (TMTSF)2PF6 system.

PubMed

Lee, I J; Brown, S E; Yu, W; Naughton, M J; Chaikin, P M

2005-05-20

We report simultaneous NMR and electrical transport experiments in the pressure range near the boundary of the antiferromagnetic spin density wave (SDW) insulator and the metallic/superconducting (SC) phase in (TMTSF)2PF6. Measurements indicate a tricritical point separating a line of second-order SDW/metal transitions from a line of first-order SDW/metal(SC) transitions with coexistence of macroscopic regions of SDW and metal(SC) order, with little mutual interaction but strong hysteretic effects. NMR results quantify the fraction of each phase.

Effects of Second-Order Hydrodynamics on a Semisubmersible Floating Offshore Wind Turbine: Preprint

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

Bayati, I.; Jonkman, J.; Robertson, A.

2014-07-01

The objective of this paper is to assess the second-order hydrodynamic effects on a semisubmersible floating offshore wind turbine. Second-order hydrodynamics induce loads and motions at the sum- and difference-frequencies of the incident waves. These effects have often been ignored in offshore wind analysis, under the assumption that they are significantly smaller than first-order effects. The sum- and difference-frequency loads can, however, excite eigenfrequencies of the system, leading to large oscillations that strain the mooring system or vibrations that cause fatigue damage to the structure. Observations of supposed second-order responses in wave-tank tests performed by the DeepCwind consortium at themore » MARIN offshore basin suggest that these effects might be more important than originally expected. These observations inspired interest in investigating how second-order excitation affects floating offshore wind turbines and whether second-order hydrodynamics should be included in offshore wind simulation tools like FAST in the future. In this work, the effects of second-order hydrodynamics on a floating semisubmersible offshore wind turbine are investigated. Because FAST is currently unable to account for second-order effects, a method to assess these effects was applied in which linearized properties of the floating wind system derived from FAST (including the 6x6 mass and stiffness matrices) are used by WAMIT to solve the first- and second-order hydrodynamics problems in the frequency domain. The method has been applied to the OC4-DeepCwind semisubmersible platform, supporting the NREL 5-MW baseline wind turbine. The loads and response of the system due to the second-order hydrodynamics are analysed and compared to first-order hydrodynamic loads and induced motions in the frequency domain. Further, the second-order loads and induced response data are compared to the loads and motions induced by aerodynamic loading as solved by FAST.« less

The synthesis of branched TCP chromophores and the research on their electro-optical properties

NASA Astrophysics Data System (ADS)

Bo, Shuhui; Chen, Zhuo; Gao, Wu; Zhen, Zhen; Liu, Xinhou

2012-10-01

In order to minimize the intermolecular electrostatic interactions and effectively translate high value of chromophore into macroscopic electro-optical (EO) coeffcient (r33), the shape-modification of aniline-pyrroline (TCP) chromophore by combining three kinds of dendritic groups respectively to the N atom of pyrroline acceptor produced three kinds of dendritic chromophores. Their spherical structures can minimize intermolecular electrostatic interactions, and thus the poling efficience was higher than the chromophores without dendritic groups when chromophores as a guest in the host polymer APC. A large electro-optical (EO) coefficient was achieved as high as 75 pm/V at 1315 nm with 9% chromophores loading in APC film. On the basis of the above TCP chromophores, two kinds of novel molecular glasses based on self-assembly dendritic chromophores are also designed and synthesized as second-order nonlinear optical (NLO) materials, which named ETO and ETF. The NLO chromophore glasses ETO and ETF showed excellent filmforming ability by themselves. Their glass transition temperatures (Tg) were determined at 41° and 39°, respectively. The in-situ second harmonic generation (SHG) measurement revealed the resonant electro-optical (EO) coefficient (d33) values of 38 and 32 pm/V for the poled films of ETO and ETF, respectively. The results indicate molecular glasses provide a new possible way different from the conventional polymer approach to prepare second-order NLO materials.

First-order dipolar phase transition in the Dicke model with infinitely coordinated frustrating interaction

NASA Astrophysics Data System (ADS)

Mukhin, S. I.; Gnezdilov, N. V.

2018-05-01

We found analytically a first-order quantum phase transition in a Cooper pair box array of N low-capacitance Josephson junctions capacitively coupled to resonant photons in a microwave cavity. The Hamiltonian of the system maps on the extended Dicke Hamiltonian of N spins 1 /2 with infinitely coordinated antiferromagnetic (frustrating) interaction. This interaction arises from the gauge-invariant coupling of the Josephson-junction phases to the vector potential of the resonant photons field. In the N ≫1 semiclassical limit, we found a critical coupling at which the ground state of the system switches to one with a net collective electric dipole moment of the Cooper pair boxes coupled to a super-radiant equilibrium photonic condensate. This phase transition changes from the first to second order if the frustrating interaction is switched off. A self-consistently "rotating" Holstein-Primakoff representation for the Cartesian components of the total superspin is proposed, that enables one to trace both the first- and the second-order quantum phase transitions in the extended and standard Dicke models, respectively.

A discontinuous Galerkin method for nonlinear parabolic equations and gradient flow problems with interaction potentials

NASA Astrophysics Data System (ADS)

Sun, Zheng; Carrillo, José A.; Shu, Chi-Wang

2018-01-01

We consider a class of time-dependent second order partial differential equations governed by a decaying entropy. The solution usually corresponds to a density distribution, hence positivity (non-negativity) is expected. This class of problems covers important cases such as Fokker-Planck type equations and aggregation models, which have been studied intensively in the past decades. In this paper, we design a high order discontinuous Galerkin method for such problems. If the interaction potential is not involved, or the interaction is defined by a smooth kernel, our semi-discrete scheme admits an entropy inequality on the discrete level. Furthermore, by applying the positivity-preserving limiter, our fully discretized scheme produces non-negative solutions for all cases under a time step constraint. Our method also applies to two dimensional problems on Cartesian meshes. Numerical examples are given to confirm the high order accuracy for smooth test cases and to demonstrate the effectiveness for preserving long time asymptotics.

Contact processes with competitive dynamics in bipartite lattices: effects of distinct interactions

NASA Astrophysics Data System (ADS)

Pianegonda, Salete; Fiore, Carlos E.

2014-05-01

The two-dimensional contact process (CP) with a competitive dynamics proposed by Martins et al (2011 Phys. Rev. E 84 011125) leads to the appearance of an unusual active-asymmetric phase, in which the system sublattices are unequally populated. It differs from the usual CP only by the fact that particles also interact with their next-nearest neighbor sites via a distinct strength creation rate, and for the inclusion of an inhibition effect, proportional to the local density. Aimed at investigating the robustness of such an asymmetric phase, in this paper we study the influence of distinct interactions for two bidimensional CPs. In the first model, the interaction between first neighbors requires a minimal neighborhood of adjacent particles for creating new offspring, whereas second neighbors interact as usual (e.g. at least one neighboring particle is required). The second model takes the opposite situation, in which the restrictive dynamics is in the interaction between next-nearest neighbor sites. Both models are investigated under mean field theory (MFT) and Monte Carlo simulations. In similarity with results by Martins et al, the inclusion of distinct sublattice interactions maintains the occurrence of an asymmetric active phase and re-entrant transition lines. In contrast, remarkable differences are presented, such as discontinuous phase transitions (even between the active phases), the appearance of tricritical points and the stabilization of active phases under larger values of control parameters. Finally, we have shown that the critical behaviors are not altered due to the change of interactions, in which the absorbing transitions belong to the directed percolation (DP) universality class, whereas second-order active phase transitions belong to the Ising universality class.

Second harmonic generation of q-Gaussian laser beam in preformed collisional plasma channel with nonlinear absorption

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

Gupta, Naveen, E-mail: naveens222@rediffmail.com; Singh, Arvinder, E-mail: arvinder6@lycos.com; Singh, Navpreet, E-mail: navpreet.nit@gmail.com

2015-11-15

This paper presents a scheme for second harmonic generation of an intense q-Gaussian laser beam in a preformed parabolic plasma channel, where collisional nonlinearity is operative with nonlinear absorption. Due to nonuniform irradiance of intensity along the wavefront of the laser beam, nonuniform Ohmic heating of plasma electrons takes place. Due to this nonuniform heating of plasma, the laser beam gets self-focused and produces strong density gradients in the transverse direction. The generated density gradients excite an electron plasma wave at pump frequency that interacts with the pump beam to produce its second harmonics. The formulation is based on amore » numerical solution of the nonlinear Schrodinger wave equation in WKB approximation followed by moment theory approach. A second order nonlinear differential equation governing the propagation dynamics of the laser beam with distance of propagation has been obtained and is solved numerically by Runge Kutta fourth order technique. The effect of nonlinear absorption on self-focusing of the laser beam and conversion efficiency of its second harmonics has been investigated.« less

Exploring the interaction of silver nanoparticles with pepsin and its adsorption isotherms and kinetics.

PubMed

Li, Xiangrong; Wang, Kaiwei; Peng, Yanru

2018-04-25

The interaction of nanoparticles (NPs) with proteins is a topic of high relevance for the medical application of nanomaterials. In the study, a comprehensive investigation was performed for the binding properties of silver nanoparticles (AgNPs) to pepsin. The results indicate that the binding of AgNPs to pepsin may be a static quenching mechanism. Thermodynamic analysis reveals that AgNPs binds to pepsin is synergistically driven by enthalpy and entropy, and the major driving forces are hydrophobic and electrostatic interactions. Synchronous fluorescence spectroscopy shows that AgNPs may induce microenvironmental changes of pepsin. The hydrophobicity of Trp is increased while the hydrophility of Tyr is increased. The adsorption of pepsin on AgNPs was analyzed by Langmuir and Freundlich models, suggesting that the equilibrium adsorption data fit well with Freundlich model. The equilibrium adsorption data were modeled using the pseudo-first-order and pseudo-second-order kinetic equations. The results indicate that pseudo-second-order kinetic equation better describes the adsorption kinetics. The study provides an accurate and full basic data for clarifying the binding mechanism, adsorption isotherms and kinetic behaviors of AgNPs with pepsin. These fundamental works will provide some new insights into the safe and effective application of AgNPs in biological and medical areas. Copyright © 2018 Elsevier B.V. All rights reserved.

Structure and orientational ordering in a fluid of elongated quadrupolar molecules

NASA Astrophysics Data System (ADS)

Singh, Ram Chandra

2013-01-01

A second-order density-functional theory is used to study the effect of quadrupolar interactions on the isotropic-nematic transition in a system of fluids of elongated molecules interacting via the Gay-Berne potential. The direct pair-correlation functions of the coexisting isotropic fluid that enter in the theory as input information are obtained by solving the Ornstein-Zernike equation using the Percus-Yevick integral equation theory in the (reduced) temperature range of 1.6≤T∗≤3.0 for different densities, temperatures and quadrupole moments. Using the harmonic coefficients of the direct pair-correlation functions, isotropic-nematic phase coexistence and thermodynamic parameters have been calculated. The theoretical results have been compared with the available computer simulation results.

Effects of aerodynamic interaction between main and tail rotors on helicopter hover performance and noise

NASA Technical Reports Server (NTRS)

Menger, R. P.; Wood, T. L.; Brieger, J. T.

1983-01-01

A model test was conducted to determine the effects of aerodynamic interaction between main rotor, tail rotor, and vertical fin on helicopter performance and noise in hover out of ground effect. The experimental data were obtained from hover tests performed with a .151 scale Model 222 main rotor, tail rotor and vertical fin. Of primary interest was the effect of location of the tail rotor with respect to the main rotor. Penalties on main rotor power due to interaction with the tail rotor ranged up to 3% depending upon tail rotor location and orientation. Penalties on tail rotor power due to fin blockage alone ranged up to 10% for pusher tail rotors and up to 50% for tractor tail rotors. The main rotor wake had only a second order effect on these tail rotor/fin interactions. Design charts are presented showing the penalties on main rotor power as a function of the relative location of the tail rotor.

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

NASA Astrophysics Data System (ADS)

Herega, Alexander; Sukhanov, Volodymyr; Vyrovoy, Valery

2017-12-01

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

A second-order accurate immersed boundary-lattice Boltzmann method for particle-laden flows

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

Zhou, Qiang; Fan, Liang-Shih, E-mail: fan.1@osu.edu

A new immersed boundary-lattice Boltzmann method (IB-LBM) is presented for fully resolved simulations of incompressible viscous flows laden with rigid particles. The immersed boundary method (IBM) recently developed by Breugem (2012) [19] is adopted in the present method, development including the retraction technique, the multi-direct forcing method and the direct account of the inertia of the fluid contained within the particles. The present IB-LBM is, however, formulated with further improvement with the implementation of the high-order Runge–Kutta schemes in the coupled fluid–particle interaction. The major challenge to implement high-order Runge–Kutta schemes in the LBM is that the flow information suchmore » as density and velocity cannot be directly obtained at a fractional time step from the LBM since the LBM only provides the flow information at an integer time step. This challenge can be, however, overcome as given in the present IB-LBM by extrapolating the flow field around particles from the known flow field at the previous integer time step. The newly calculated fluid–particle interactions from the previous fractional time steps of the current integer time step are also accounted for in the extrapolation. The IB-LBM with high-order Runge–Kutta schemes developed in this study is validated by several benchmark applications. It is demonstrated, for the first time, that the IB-LBM has the capacity to resolve the translational and rotational motion of particles with the second-order accuracy. The optimal retraction distances for spheres and tubes that help the method achieve the second-order accuracy are found to be around 0.30 and −0.47 times of the lattice spacing, respectively. Simulations of the Stokes flow through a simple cubic lattice of rotational spheres indicate that the lift force produced by the Magnus effect can be very significant in view of the magnitude of the drag force when the practical rotating speed of the spheres is encountered. This finding may lead to more comprehensive studies of the effect of the particle rotation on fluid–solid drag laws. It is also demonstrated that, when the third-order or the fourth-order Runge–Kutta scheme is used, the numerical stability of the present IB-LBM is better than that of all methods in the literature, including the previous IB-LBMs and also the methods with the combination of the IBM and the traditional incompressible Navier–Stokes solver. - Highlights: • The IBM is embedded in the LBM using Runge–Kutta time schemes. • The effectiveness of the present IB-LBM is validated by benchmark applications. • For the first time, the IB-LBM achieves the second-order accuracy. • The numerical stability of the present IB-LBM is better than previous methods.« less

Desorption of Benzene, 1,3,5-Trifluorobenzene, and Hexafluorobenzene from a Graphene Surface: The Effect of Lateral Interactions on the Desorption Kinetics.

PubMed

Smith, R Scott; Kay, Bruce D

2018-05-17

The desorption of benzene, 1,3,5-trifluorobenzene (TFB), and hexafluorobenzene (HFB) from a graphene covered Pt(111) substrate was investigated using temperature-programmed desorption (TPD). All three species have well-resolved monolayer and second-layer desorption peaks. The desorption spectra for submonolayer coverages of benzene and HFB are consistent with first-order desorption kinetics. In contrast, the submonolayer TPD spectra for TFB align on a common leading-edge, which is indicative of zero-order desorption kinetics. The desorption behavior of the three molecules can be correlated with the strength of the quadrupole moments. Calculations (second-order Møller-Plesset perturbation and density functional theory) show that the potential minimum for coplanar TFB dimers is more than a factor of 2 greater than that for either benzene or HFB dimers. The calculations support the interpretation that benzene and HFB are less likely to form the two-dimensional islands that are needed for submonolayer zero-order desorption kinetics.

Theory of population coupling and applications to describe high order correlations in large populations of interacting neurons

NASA Astrophysics Data System (ADS)

Huang, Haiping

2017-03-01

To understand the collective spiking activity in neuronal populations, it is essential to reveal basic circuit variables responsible for these emergent functional states. Here, I develop a mean field theory for the population coupling recently proposed in the studies of the visual cortex of mouse and monkey, relating the individual neuron activity to the population activity, and extend the original form to the second order, relating neuron-pair’s activity to the population activity, to explain the high order correlations observed in the neural data. I test the computational framework on the salamander retinal data and the cortical spiking data of behaving rats. For the retinal data, the original form of population coupling and its advanced form can explain a significant fraction of two-cell correlations and three-cell correlations, respectively. For the cortical data, the performance becomes much better, and the second order population coupling reveals non-local effects in local cortical circuits.

Kinetics and Equilibrium of Fe3+ Ions Adsorption on Carbon Nanofibers

NASA Astrophysics Data System (ADS)

Alimin; Agusu, La; Ahmad, L. O.; Kadidae, L. O.; Ramadhan, L.; Nurdin, M.; Isdayanti, N.; Asria; Aprilia M, P.; Hasrudin

2018-05-01

Generally, the interaction between metal ions and adsorbent is governed by many factors including; concentration of metal ions, interaction time and solution pH. In this work, we applied liquid phase adsorption for studying the interaction between Fe3+ ions and Carbon Nanofibers (CNFs) irradiated by ultrasonic waves. Kinetics and isotherms model of the Fe3+ ion adsorption was investigated by varying contact time and pH. We found that the Fe3+ ions were efficiently adsorbed on CNFs for 0.5 h in acidic pH of around 5. In order to obtain the best-fitted isotherms model, Langmuir and Freundlich’s isotherms were used in this work. The adsorption equilibrium Fe3+ metal ions on CNFs tend to follow Langmuir. Adsorption kinetics of Fe3+ ions on CNFs were investigated by using both pseudo-first and pseudo-second orders. The adsorption kinetics coincided well with the pseudo-second-order.

Polaron in the dilute critical Bose condensate

NASA Astrophysics Data System (ADS)

Pastukhov, Volodymyr

2018-05-01

The properties of an impurity immersed in a dilute D-dimensional Bose gas at temperatures close to its second-order phase transition point are considered. Particularly by means of the 1/N-expansion, we calculate the leading-order polaron energy and the damping rate in the limit of vanishing boson–boson interaction. It is shown that the perturbative effective mass and the quasiparticle residue diverge logarithmically in the long-length limit, signalling the non-analytic behavior of the impurity spectrum and pole-free structure of the polaron Green’s function in the infrared region, respectively.

Interaction of Strain and Nuclear Spins in Silicon: Quadrupolar Effects on Ionized Donors

NASA Astrophysics Data System (ADS)

Franke, David P.; Hrubesch, Florian M.; Künzl, Markus; Becker, Hans-Werner; Itoh, Kohei M.; Stutzmann, Martin; Hoehne, Felix; Dreher, Lukas; Brandt, Martin S.

2015-07-01

The nuclear spins of ionized donors in silicon have become an interesting quantum resource due to their very long coherence times. Their perfect isolation, however, comes at a price, since the absence of the donor electron makes the nuclear spin difficult to control. We demonstrate that the quadrupolar interaction allows us to effectively tune the nuclear magnetic resonance of ionized arsenic donors in silicon via strain and determine the two nonzero elements of the S tensor linking strain and electric field gradients in this material to S11=1.5 ×1022 V /m2 and S44=6 ×1022 V /m2 . We find a stronger benefit of dynamical decoupling on the coherence properties of transitions subject to first-order quadrupole shifts than on those subject to only second-order shifts and discuss applications of quadrupole physics including mechanical driving of magnetic resonance, cooling of mechanical resonators, and strain-mediated spin coupling.

Tensor Galileons and gravity

NASA Astrophysics Data System (ADS)

Chatzistavrakidis, Athanasios; Khoo, Fech Scen; Roest, Diederik; Schupp, Peter

2017-03-01

The particular structure of Galileon interactions allows for higher-derivative terms while retaining second order field equations for scalar fields and Abelian p-forms. In this work we introduce an index-free formulation of these interactions in terms of two sets of Grassmannian variables. We employ this to construct Galileon interactions for mixed-symmetry tensor fields and coupled systems thereof. We argue that these tensors are the natural generalization of scalars with Galileon symmetry, similar to p-forms and scalars with a shift-symmetry. The simplest case corresponds to linearised gravity with Lovelock invariants, relating the Galileon symmetry to diffeomorphisms. Finally, we examine the coupling of a mixed-symmetry tensor to gravity, and demonstrate in an explicit example that the inclusion of appropriate counterterms retains second order field equations.

Pavlovian second-order conditioned analgesia.

PubMed

Ross, R T

1986-01-01

Three experiments with rat subjects assessed conditioned analgesia in a Pavlovian second-order conditioning procedure by using inhibition of responding to thermal stimulation as an index of pain sensitivity. In Experiment 1, rats receiving second-order conditioning showed longer response latencies during a test of pain sensitivity in the presence of the second-order conditioned stimulus (CS) than rats receiving appropriate control procedures. Experiment 2 found that extinction of the first-order CS had no effect on established second-order conditioned analgesia. Experiment 3 evaluated the effects of post second-order conditioning pairings of morphine and the shock unconditioned stimulus (US). Rats receiving paired morphine-shock presentations showed significantly shorter response latencies during a hot-plate test of pain sensitivity in the presence of the second-order CS than did groups of rats receiving various control procedures; second-order analgesia was attenuated. These data extend the associative account of conditioned analgesia to second-order conditioning situations and are discussed in terms of the mediation of both first- and second-order analgesia by an association between the CS and a representation or expectancy of the US, which may directly activate endogenous pain inhibition systems.

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

Kira, M., E-mail: mackillo.kira@physik.uni-marburg.de

Atomic Bose–Einstein condensates (BECs) can be viewed as macroscopic objects where atoms form correlated atom clusters to all orders. Therefore, the presence of a BEC makes the direct use of the cluster-expansion approach–lucrative e.g. in semiconductor quantum optics–inefficient when solving the many-body kinetics of a strongly interacting Bose. An excitation picture is introduced with a nonunitary transformation that describes the system in terms of atom clusters within the normal component alone. The nontrivial properties of this transformation are systematically studied, which yields a cluster-expansion friendly formalism for a strongly interacting Bose gas. Its connections and corrections to the standard Hartree–Fock–Bogoliubov approachmore » are discussed and the role of the order parameter and the Bogoliubov excitations are identified. The resulting interaction effects are shown to visibly modify number fluctuations of the BEC. Even when the BEC has a nearly perfect second-order coherence, the BEC number fluctuations can still resolve interaction-generated non-Poissonian fluctuations. - Highlights: • Excitation picture expresses interacting Bose gas with few atom clusters. • Semiconductor and BEC many-body investigations are connected with cluster expansion. • Quantum statistics of BEC is identified in terms of atom clusters. • BEC number fluctuations show extreme sensitivity to many-body correlations. • Cluster-expansion friendly framework is established for an interacting Bose gas.« less

Role of spin-orbit coupling in the Kugel-Khomskii model on the honeycomb lattice

NASA Astrophysics Data System (ADS)

Koga, Akihisa; Nakauchi, Shiryu; Nasu, Joji

2018-03-01

We study the effective spin-orbital model for honeycomb-layered transition metal compounds, applying the second-order perturbation theory to the three-orbital Hubbard model with the anisotropic hoppings. This model is reduced to the Kitaev model in the strong spin-orbit coupling limit. Combining the cluster mean-field approximations with the exact diagonalization, we treat the Kugel-Khomskii type superexchange interaction and spin-orbit coupling on an equal footing to discuss ground-state properties. We find that a zigzag ordered state is realized in the model within nearest-neighbor interactions. We clarify how the ordered state competes with the nonmagnetic state, which is adiabatically connected to the quantum spin liquid state realized in a strong spin-orbit coupling limit. Thermodynamic properties are also addressed. The present paper should provide another route to account for the Kitaev-based magnetic properties in candidate materials.

The privileged status of locality in consonant harmony

PubMed Central

Finley, Sara

2011-01-01

While the vast majority of linguistic processes apply locally, consonant harmony appears to be an exception. In this phonological process, consonants share the same value of a phonological feature, such as secondary place of articulation. In sibilant harmony, [s] and [ʃ] (‘sh’) alternate such that if a word contains the sound [ʃ], all [s] sounds become [ʃ]. This can apply locally as a first-order or non-locally as a second-order pattern. In the first-order case, no consonants intervene between the two sibilants (e.g., [pisasu], [piʃaʃu]). In second-order case, a consonant may intervene (e.g., [sipasu], [ʃipaʃu]). The fact that there are languages that allow second-order non-local agreement of consonant features has led some to question whether locality constraints apply to consonant harmony. This paper presents the results from two artificial grammar learning experiments that demonstrate the privileged role of locality constraints, even in patterns that allow second-order non-local interactions. In Experiment 1, we show that learners do not extend first-order non-local relationships in consonant harmony to second-order nonlocal relationships. In Experiment 2, we show that learners will extend a consonant harmony pattern with second-order long distance relationships to a consonant harmony with first-order long distance relationships. Because second-order non-local application implies first-order non-local application, but first-order non-local application does not imply second-order non-local application, we establish that local constraints are privileged even in consonant harmony. PMID:21686094

Influence of hopping self-energy effects and quasiparticle degradation on the antiferromagnetic ordering in the bilayer honeycomb Hubbard model

NASA Astrophysics Data System (ADS)

Honerkamp, Carsten

2017-12-01

We study the Hubbard model on the AB-stacked bilayer honeycomb lattice with a repulsive on-site interaction U in second-order perturbation theory and in self-consistent random phase approximation. We determine the changes in the antiferromagnetic magnetic ordering tendencies due to the real and imaginary parts of the self-energy at the band crossing points. In particular, we present an estimate for the threshold value U* below which the magnetic order is endangered by the splitting of the quadratic band touching points into four Dirac points by an interaction-induced interlayer skew hopping. For most of the parameter space, however, the quasiparticle degradation by the frequency-dependence of the sublattice-diagonal self-energies and the Dirac-cone steepening are more essential for suppressing the AF ordering tendencies considerably. Our results might help to understand the energy scales obtained in renormalization group treatments of the same model and shed light on recent quantum Monte Carlo investigations about the fate of the magnetic ordering down to lower U .

Interactions between toxic chemicals and natural environmental factors--a meta-analysis and case studies.

PubMed

Laskowski, Ryszard; Bednarska, Agnieszka J; Kramarz, Paulina E; Loureiro, Susana; Scheil, Volker; Kudłek, Joanna; Holmstrup, Martin

2010-08-15

The paper addresses problems arising from effects of natural environmental factors on toxicity of pollutants to organisms. Most studies on interactions between toxicants and natural factors, including those completed in the EU project NoMiracle (Novel Methods for Integrated Risk Assessment of Cumulative Stressors in Europe) described herein, showed that effects of toxic chemicals on organisms can differ vastly depending purely on external conditions. We compiled data from 61 studies on effects of temperature, moisture and dissolved oxygen on toxicity of a range of chemicals representing pesticides, polycyclic aromatic hydrocarbons, plant protection products of bacterial origin and trace metals. In 62.3% cases significant interactions (p< or =0.05 or less) between natural factors and chemicals were found, reaching 100% for the effect of dissolved oxygen on toxicity of waterborne chemicals. The meta-analysis of the 61 studies showed that the null hypothesis assuming no interactions between toxic chemicals and natural environmental factors should be rejected at p=2.7 x 10(-82) (truncated product method probability). In a few cases of more complex experimental designs, also second-order interactions were found, indicating that natural factors can modify interactions among chemicals. Such data emphasize the necessity of including information on natural factors and their variation in time and across geographic regions in ecological risk assessment. This can be done only if appropriate ecotoxicological test designs are used, in which test organisms are exposed to toxicants at a range of environmental conditions. We advocate designing such tests for the second-tier ecological risk assessment procedures. Copyright 2010 Elsevier B.V. All rights reserved.

Second order optical nonlinearity of graphene due to electric quadrupole and magnetic dipole effects.

PubMed

Cheng, J L; Vermeulen, N; Sipe, J E

2017-03-06

We present a practical scheme to separate the contributions of the electric quadrupole-like and the magnetic dipole-like effects to the forbidden second order optical nonlinear response of graphene, and give analytic expressions for the second order optical conductivities, calculated from the independent particle approximation, with relaxation described in a phenomenological way. We predict strong second order nonlinear effects, including second harmonic generation, photon drag, and difference frequency generation. We discuss in detail the controllability of these effects by tuning the chemical potential, taking advantage of the dominant role played by interband optical transitions in the response.

Investigation of magnetic and magneto-transport properties of ferromagnetic-charge ordered core-shell nanostructures

NASA Astrophysics Data System (ADS)

Das, Kalipada

2017-10-01

In our present study, we address in detail the magnetic and magneto-transport properties of ferromagnetic-charge ordered core-shell nanostructures. In these core-shell nanostructures, well-known half metallic La0.67Sr0.33MnO3 nanoparticles (average particle size, ˜20 nm) are wrapped by the charge ordered antiferromagnetic Pr0.67Ca0.33MnO3 (PCMO) matrix. The intrinsic properties of PCMO markedly modify it into such a core-shell form. The robustness of the PCMO matrix becomes fragile and melts at an external magnetic field (H) of ˜20 kOe. The analysis of magneto-transport data indicates the systematic reduction of the electron-electron and electron-magnon interactions in the presence of an external magnetic field in these nanostructures. The pronounced training effect appears in this phase separated compound, which was analyzed by considering the second order tunneling through the grain boundaries of the nanostructures. Additionally, the analysis of low field magnetoconductance data supports the second order tunneling and shows the close value of the universal limit (˜1.33).

On the reduced dynamics of a subset of interacting bosonic particles

NASA Astrophysics Data System (ADS)

Gessner, Manuel; Buchleitner, Andreas

2018-03-01

The quantum dynamics of a subset of interacting bosons in a subspace of fixed particle number is described in terms of symmetrized many-particle states. A suitable partial trace operation over the von Neumann equation of an N-particle system produces a hierarchical expansion for the subdynamics of M ≤ N particles. Truncating this hierarchy with a pure product state ansatz yields the general, nonlinear coherent mean-field equation of motion. In the special case of a contact interaction potential, this reproduces the Gross-Pitaevskii equation. To account for incoherent effects on top of the mean-field evolution, we discuss possible extensions towards a second-order perturbation theory that accounts for interaction-induced decoherence in form of a nonlinear Lindblad-type master equation.

Conductance scaling of junctions of Luttinger-liquid wires out of equilibrium

NASA Astrophysics Data System (ADS)

Aristov, D. N.; Wölfle, P.

2018-05-01

We develop the renormalization group theory of the conductances of N -lead junctions of spinless Luttinger-liquid wires as functions of bias voltages applied to N independent Fermi-liquid reservoirs. Based on the perturbative results up to second order in the interaction we demonstrate that the conductances obey scaling. The corresponding renormalization group β functions are derived up to second order.

Phase transition in the spin- 3 / 2 Blume-Emery-Griffiths model with antiferromagnetic second neighbor interactions

NASA Astrophysics Data System (ADS)

Yezli, M.; Bekhechi, S.; Hontinfinde, F.; EZ-Zahraouy, H.

2016-04-01

Two nonperturbative methods such as Monte-Carlo simulation (MC) and Transfer-Matrix Finite-Size-Scaling calculations (TMFSS) have been used to study the phase transition of the spin- 3 / 2 ​Blume-Emery-Griffiths model (BEG) with quadrupolar and antiferromagnetic next-nearest-neighbor exchange interactions. Ground state and finite temperature phase diagrams are obtained by means of these two methods. New degenerate phases are found and only second order phase transitions occur for all values of the parameter interactions. No sign of the intermediate phase is found from both methods. Critical exponents are also obtained from TMFSS calculations. Ising criticality and nonuniversal behaviors are observed depending on the strength of the second neighbor interaction.

Behavioral and physiological reactions in dogs to a veterinary examination: Owner-dog interactions improve canine well-being.

PubMed

Csoltova, Erika; Martineau, Michaël; Boissy, Alain; Gilbert, Caroline

2017-08-01

In order to improve well-being of dogs during veterinary visits, we aimed to investigate the effect of human social interactions on behavior and physiology during routine examination. Firstly, we assessed the impact of a standardized veterinary examination on behavioral and physiological indicators of stress in dogs. Secondly, we examined whether the owner's tactile and verbal interactions with the dog influenced behavioral and physiological stress-associated parameters. A randomized within-subjects crossover design was used to examine behavior (n=33), rectal temperature (n=33), heart rate (HR) (n=18), maximal ocular surface temperature (max OST) (n=13) and salivary cortisol concentrations (n=10) in healthy privately owned pet dogs. The study consisted of two experimental conditions: a) "contact" - owner petting and talking to the dog during the examination; b) "non-contact" - owner present during the examination but not allowed to interact with the dog. Our findings showed that the veterinary examinations produced acute stress responses in dogs during both "contact" and "non-contact" conditions, with significant increases in lip licking, HR, and max OST. A significant decrease in attempts to jump off the examination table (p=0.002) was observed during the examination in the "contact" compared to the "non-contact" condition. In addition, interactions of owners showed an attenuating effect on HR (p=0.018) and max OST (p=0.011) in their dogs. The testing order (first vs. second visit) had no impact on behavioral and physiological parameters, suggesting that dogs did not habituate or sensitize to the examination procedure. Moreover, the duration of the owner-dog interactions had no significant impact on the behavioral and physiological responses of their dogs. This study demonstrates that owner-dog interactions improve the well-being of dogs during a veterinary examination. Future research may assist in further understanding the mechanisms associated with reducing stress in dogs in similar settings. Copyright © 2017 Elsevier Inc. All rights reserved.

Oscillations and chaos in neural networks: an exactly solvable model.

PubMed Central

Wang, L P; Pichler, E E; Ross, J

1990-01-01

We consider a randomly diluted higher-order network with noise, consisting of McCulloch-Pitts neurons that interact by Hebbian-type connections. For this model, exact dynamical equations are derived and solved for both parallel and random sequential updating algorithms. For parallel dynamics, we find a rich spectrum of different behaviors including static retrieving and oscillatory and chaotic phenomena in different parts of the parameter space. The bifurcation parameters include first- and second-order neuronal interaction coefficients and a rescaled noise level, which represents the combined effects of the random synaptic dilution, interference between stored patterns, and additional background noise. We show that a marked difference in terms of the occurrence of oscillations or chaos exists between neural networks with parallel and random sequential dynamics. Images PMID:2251287

Infrared Spectroscopy of the Tropyl Radical in Helium Droplets

DOE PAGES

Kaufmann, Matin; Leicht, Daniel; Havenith, Martina; ...

2016-08-16

Here, the infrared spectrum of themore » $$\\tilde{X}$$ 2E 2" tropyl radical has been recorded in the range of the CH-stretch vibrational modes using the helium droplet isolation technique. Two bands are observed at 3053 and 3058 cm –1. The electronic degeneracy of the ground state results in a Jahn–Teller interaction for two of the CH-stretch modes, i.e., first-order interaction for E 3' symmetry modes and second-order interaction for E 2' symmetry modes. The experimentally observed bands are assigned to the E 1' and E 3' CH-stretch modes. The E 1' mode is infrared-active, whereas the E 3' mode is inactive in the absence of the Jahn–Teller interaction. The transition to the upper component of the Jahn–Teller split E 3' mode gains intensity via vibronic coupling, giving rise to the second experimentally observed band.« less

Second-order rogue wave breathers in the nonlinear Schrödinger equation with quadratic potential modulated by a spatially-varying diffraction coefficient.

PubMed

Zhong, Wei-Ping; Belić, Milivoj; Zhang, Yiqi

2015-02-09

Nonlinear Schrödinger equation with simple quadratic potential modulated by a spatially-varying diffraction coefficient is investigated theoretically. Second-order rogue wave breather solutions of the model are constructed by using the similarity transformation. A modal quantum number is introduced, useful for classifying and controlling the solutions. From the solutions obtained, the behavior of second order Kuznetsov-Ma breathers (KMBs), Akhmediev breathers (ABs), and Peregrine solitons is analyzed in particular, by selecting different modulation frequencies and quantum modal parameter. We show how to generate interesting second order breathers and related hybrid rogue waves. The emergence of true rogue waves - single giant waves that are generated in the interaction of KMBs, ABs, and Peregrine solitons - is explicitly displayed in our analytical solutions.

On the brittle nature of rare earth pnictides

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

Shriya, S.; Sapkale, R.; Varshney, Dinesh, E-mail: vdinesh33@rediffmail.com, E-mail: sapkale.raju@rediffmail.com

The high-pressure structural phase transition and pressure as well temperature induced elastic properties in ReY; (Re = La, Sc, Pr; Y = N, P, As, Sb, Bi) pnictides have been performed using effective interionic interaction potential with emphasis on charge transfer interactions and covalent contribution. Estimated values of phase transition pressure and the volume discontinuity in pressure-volume phase diagram indicate the structural phase transition from NaCl to CsCl structure. From the investigations of elastic constants the pressure (temperature) dependent volume collapse/expansion, second order Cauchy discrepancy, anisotropy, hardness and brittle/ductile nature of rare earth pnictides are computed.

Order of wetting transitions in electrolyte solutions.

PubMed

Ibagon, Ingrid; Bier, Markus; Dietrich, S

2014-05-07

For wetting films in dilute electrolyte solutions close to charged walls we present analytic expressions for their effective interface potentials. The analysis of these expressions renders the conditions under which corresponding wetting transitions can be first- or second-order. Within mean field theory we consider two models, one with short- and one with long-ranged solvent-solvent and solvent-wall interactions. The analytic results reveal in a transparent way that wetting transitions in electrolyte solutions, which occur far away from their critical point (i.e., the bulk correlation length is less than half of the Debye length) are always first-order if the solvent-solvent and solvent-wall interactions are short-ranged. In contrast, wetting transitions close to the bulk critical point of the solvent (i.e., the bulk correlation length is larger than the Debye length) exhibit the same wetting behavior as the pure, i.e., salt-free, solvent. If the salt-free solvent is governed by long-ranged solvent-solvent as well as long-ranged solvent-wall interactions and exhibits critical wetting, adding salt can cause the occurrence of an ion-induced first-order thin-thick transition which precedes the subsequent continuous wetting as for the salt-free solvent.

High Enthalpy Effects on Two Boundary Layer Disturbances in Supersonic and Hypersonic Flow

NASA Astrophysics Data System (ADS)

Wagnild, Ross Martin

The fluid flow phenomenon of boundary layer transition is a complicated and difficult process to model and predict. The importance of the state of the boundary layer with regard to vehicle design cannot be understated. The high enthalpy environment in which high speed vehicles operate in further complicates the transition process by adding several more degrees of freedom. In this environment, the internal properties of the gas can stabilize or destabilize the boundary layer as well as modify the disturbances that cause transition. In the current work, the interaction of two types of disturbances with the high enthalpy flow environment are analyzed. The first is known as a second mode disturbance, which is acoustic in nature. The second type is known as a transient growth disturbance and is associated with flows behind roughness elements. Theoretical analyses, linear stability analyses, and computation fluid dynamics (CFD) are used to determine the ways in which these disturbances interact with the high enthalpy environment as well as the consequences of these interactions. First, acoustic wave are directly studied in order to gain a basic understanding of the response of second mode disturbances in the high enthalpy boundary layer. Next, this understanding is used in interpreting the results of several computations attempting to simulate the flow through a high enthalpy flow facility as well as experiments attempting to take advantage of the acoustic interaction with the high enthalpy environment. Because of the difficulty in modeling these experiments, direct simulations of acoustic waves in a hypersonic flow of a gas with molecular vibration are performed. Lastly, compressible transient growth disturbances are simulated using a linear optimal disturbance solver as well as a CFD solver. The effect of an internal molecular process on this type of disturbance is tested through the use of a vibrational mode. It is the goal of the current work to reinforce the critical importance of accurately capturing the physics of the "real" gas effects in the high enthalpy flow environment in order to understand and predict transition on high speed vehicles.

Lattice dynamics and thermal conductivity of lithium fluoride via first-principles calculations

NASA Astrophysics Data System (ADS)

Liang, Ting; Chen, Wen-Qi; Hu, Cui-E.; Chen, Xiang-Rong; Chen, Qi-Feng

2018-04-01

The lattice thermal conductivity of lithium fluoride (LiF) is accurately computed from a first-principles approach based on an iterative solution of the Boltzmann transport equation. Real-space finite-difference supercell approach is employed to generate the second- and third-order interatomic force constants. The related physical quantities of LiF are calculated by the second- and third- order potential interactions at 30 K-1000 K. The calculated lattice thermal conductivity 13.89 W/(m K) for LiF at room temperature agrees well with the experimental value, demonstrating that the parameter-free approach can furnish precise descriptions of the lattice thermal conductivity for this material. Besides, the Born effective charges, dielectric constants and phonon spectrum of LiF accord well with the existing data. The lattice thermal conductivities for the iterative solution of BTE are also presented.

Colloidal Disorder-Order Transition Experiment Probes Particle Interactions in Microgravity

NASA Technical Reports Server (NTRS)

1997-01-01

Everything in the universe is made up of the same basic building blocks - atoms. All physical properties of matter such as weight, hardness, and color are determined by the kind of atoms present and the way they interact with each other. The Colloidal Disorder-Order Transition (CDOT) shuttle flight experiment tested fundamental theories that model atomic interactions. The experiment was part of the Second United States Microgravity Laboratory (USML-2) aboard the Space Shuttle Columbia, which flew from October 20 to November 5, 1995.

Relativistic many-body calculations of energies in a broad range of Lu-like ions from W^3+ to Fm^29+

NASA Astrophysics Data System (ADS)

Safronova, U. I.; Safronova, A. S.

2012-06-01

Energies of the [Xe]4f^145d^3, [Xe]4f^145d^26s, [Xe]4f^145d^26p, and [Xe]4f^145d6s6p states of lutetiumlike ions with Z = 74-100 are determined using second-order relativistic many-body perturbation theory (RMBPT). Our calculations start from a Er-like Dirac-Fock potential ([Xe]4f^14 where [Xe]=1s^22s^22p^63s^23p^63d^104s^24p^64d^105s^25p^6). Second-order Coulomb and Breit-Coulomb interactions are included. Correction for the frequency-dependence of the Breit interaction as well as Lamb shift correction to energies are taken into account in lowest order. The three-electron contributions to the energy are compared with the one- and two-electron contributions. They are found to contribute about 10-20% of the total second-order energy. The ratio of the third-order and second-order corrections to the one-electron contributions is found to be about 5-10%. A detailed discussion of the various contributions to the energy levels is given for Lu-like tungsten (Z=74). Trends of excitation energies including splitting of the doublet and quartet terms as functions of nuclear charge Z = 71--100 are illustrated graphically for some states. This research was sponsored by DOE under the OFES grant DE-FG02-08ER54951.

Mechanical and water soaking properties of medium density fiberboard with wood fiber and soybean protein adhesive.

PubMed

Li, Xin; Li, Yonghui; Zhong, Zhikai; Wang, Donghai; Ratto, Jo A; Sheng, Kuichuan; Sun, Xiuzhi Susan

2009-07-01

Soybean protein is a renewable and abundant material that offers an alternative to formaldehyde-based resins. In this study, soybean protein was modified with sodium dodecyl sulfate (SDS) as an adhesive for wood fiber medium density fiberboard (MDF) preparation. Second-order response surface regression models were used to study the effects and interactions of initial moisture content (IMC) of coated wood fiber, press time (PT) and temperature on mechanical and water soaking properties of MDF. Results showed that IMC of coated fiber was the dominant influencing factor. Mechanical and soaking properties improved as IMC increased and reached their highest point at an IMC of 35%. Press time and temperature also had a significant effect on mechanical and water soaking properties of MDF. Second-order regression results showed that there were strong relationships between mechanical and soaking properties of MDF and processing parameters. Properties of MDF made using soybean protein adhesive are similar to those of commercial board.

Mott transition in the π -flux S U (4 ) Hubbard model on a square lattice

NASA Astrophysics Data System (ADS)

Zhou, Zhichao; Wu, Congjun; Wang, Yu

2018-05-01

With increasing repulsive interaction, we show that a Mott transition occurs from the semimetal to the valence bond solid, accompanied by the Z4 discrete symmetry breaking. Our simulations demonstrate the existence of a second-order phase transition, which confirms the Ginzburg-Landau analysis. The phase transition point and the critical exponent η are also estimated. To account for the effect of a π flux on the ordering in the strong-coupling regime, we analytically derive by the perturbation theory the ring-exchange term, which is the leading-order term that can reflect the difference between the π -flux and zero-flux S U (4 ) Hubbard models.

Kosterlitz-Thouless transitions and phase diagrams of the interacting monomer-dimer model on a checkerboard lattice

NASA Astrophysics Data System (ADS)

Li, Sazi; Li, Wei; Chen, Ziyu

2014-11-01

Using the tensor network approach, we investigate the monomer-dimer models on a checkerboard lattice, in which there are interactions (with strength v ) between the parallel dimers on half of the plaquettes. For the fully packed interacting dimer model, we observe a Kosterlitz-Thouless (KT) transition between the low-temperature symmetry breaking and the high-temperature critical phases; for the doped monomer-dimer case with finite chemical potential μ , we also find an order-disorder phase transition which is of second order instead. We use the boundary matrix product state approach to detect the KT and second-order phase transitions and obtain the phase diagrams v -T and μ -T . Moreover, for the noninteracting monomer-dimer model (setting μ =ν =0 ), we get an extraordinarily accurate determination of the free energy per site (negative of the monomer-dimer constant h2) as f =-0.662 798 972 833 746 with the dimer density n =0.638 123 109 228 547 , both of 15 correct digits.

Neutron-proton effective mass splitting in terms of symmetry energy and its density slope

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

Chakraborty, S.; Sahoo, B.; Sahoo, S., E-mail: sukadevsahoo@yahoo.com

2015-01-15

Using a simple density-dependent finite-range effective interaction having Yukawa form, the density dependence of isoscalar and isovector effective masses is studied. The isovector effective mass is found to be different for different pairs of like and unlike nucleons. Using HVH theorem, the neutron-proton effective mass splitting is represented in terms of symmetry energy and its density slope. It is again observed that the neutron-proton effective mass splitting has got a positive value when isoscalar effective mass is greater than the isovector effective mass and has a negative value for the opposite case. Furthermore, the neutron-proton effective mass splitting is foundmore » to have a linear dependence on asymmetry β. The second-order symmetry potential has a vital role in the determination of density slope of symmetry energy but it does not have any contribution on neutron-proton effective mass splitting. The finite-range effective interaction is compared with the SLy2, SKM, f{sub −}, f{sub 0}, and f{sub +} forms of interactions.« less

Frustrated spin-1/2 Ising antiferromagnet on a square lattice in a transverse field

NASA Astrophysics Data System (ADS)

Bobák, A.; Jurčišinová, E.; Jurčišin, M.; Žukovič, M.

2018-02-01

We investigate the phase transitions and tricritical behaviors of the frustrated Ising antiferromagnet with first- (J1<0 ) and second- (J2<0 ) nearest-neighbor interactions in a transverse field Ω on the square lattice using an effective-field theory with correlations based on a single-spin approximation. We have proposed a functional for the free energy to obtain the phase diagram in the T -R (R =J2/|J1| ) or T -Ω planes. It is shown that due to the transverse field the phase transition between ordered and disordered phases changes in the tricritical point (TCP) from the second order to the first order. The longitudinal and transverse magnetizations are also studied for selected values of R and Ω . In particular, the variation of TCP at the ground state in the three-dimensional space is constructed. For some special cases, values of the critical temperature and the critical transverse field have been determined analytically.

Optical polarization based logic functions (XOR or XNOR) with nonlinear Gallium nitride nanoslab.

PubMed

Bovino, F A; Larciprete, M C; Giardina, M; Belardini, A; Centini, M; Sibilia, C; Bertolotti, M; Passaseo, A; Tasco, V

2009-10-26

We present a scheme of XOR/XNOR logic gate, based on non phase-matched noncollinear second harmonic generation from a medium of suitable crystalline symmetry, Gallium nitride. The polarization of the noncollinear generated beam is a function of the polarization of both pump beams, thus we experimentally investigated all possible polarization combinations, evidencing that only some of them are allowed and that the nonlinear interaction of optical signals behaves as a polarization based XOR. The experimental results show the peculiarity of the nonlinear optical response associated with noncollinear excitation, and are explained using the expression for the effective second order optical nonlinearity in noncollinear scheme.

Consensus for second-order multi-agent systems with position sampled data

NASA Astrophysics Data System (ADS)

Wang, Rusheng; Gao, Lixin; Chen, Wenhai; Dai, Dameng

2016-10-01

In this paper, the consensus problem with position sampled data for second-order multi-agent systems is investigated. The interaction topology among the agents is depicted by a directed graph. The full-order and reduced-order observers with position sampled data are proposed, by which two kinds of sampled data-based consensus protocols are constructed. With the provided sampled protocols, the consensus convergence analysis of a continuous-time multi-agent system is equivalently transformed into that of a discrete-time system. Then, by using matrix theory and a sampled control analysis method, some sufficient and necessary consensus conditions based on the coupling parameters, spectrum of the Laplacian matrix and sampling period are obtained. While the sampling period tends to zero, our established necessary and sufficient conditions are degenerated to the continuous-time protocol case, which are consistent with the existing result for the continuous-time case. Finally, the effectiveness of our established results is illustrated by a simple simulation example. Project supported by the Natural Science Foundation of Zhejiang Province, China (Grant No. LY13F030005) and the National Natural Science Foundation of China (Grant No. 61501331).

Continuous-Variable Triple-Photon States Quantum Entanglement

NASA Astrophysics Data System (ADS)

González, E. A. Rojas; Borne, A.; Boulanger, B.; Levenson, J. A.; Bencheikh, K.

2018-01-01

We investigate the quantum entanglement of the three modes associated with the three-photon states obtained by triple-photon generation in a phase-matched third-order nonlinear optical interaction. Although the second-order processes have been extensively dealt with, there is no direct analogy between the second and third-order mechanisms. We show, for example, the absence of quantum entanglement between the quadratures of the three modes in the case of spontaneous parametric triple-photon generation. However, we show robust, seeding-dependent, genuine triple-photon entanglement in the fully seeded case.

Continuous-Variable Triple-Photon States Quantum Entanglement.

PubMed

González, E A Rojas; Borne, A; Boulanger, B; Levenson, J A; Bencheikh, K

2018-01-26

We investigate the quantum entanglement of the three modes associated with the three-photon states obtained by triple-photon generation in a phase-matched third-order nonlinear optical interaction. Although the second-order processes have been extensively dealt with, there is no direct analogy between the second and third-order mechanisms. We show, for example, the absence of quantum entanglement between the quadratures of the three modes in the case of spontaneous parametric triple-photon generation. However, we show robust, seeding-dependent, genuine triple-photon entanglement in the fully seeded case.

Discrete Kalman filtering equations of second-order form for control-structure interaction simulations

NASA Technical Reports Server (NTRS)

Park, K. C.; Alvin, K. F.; Belvin, W. Keith

1991-01-01

A second-order form of discrete Kalman filtering equations is proposed as a candidate state estimator for efficient simulations of control-structure interactions in coupled physical coordinate configurations as opposed to decoupled modal coordinates. The resulting matrix equation of the present state estimator consists of the same symmetric, sparse N x N coupled matrices of the governing structural dynamics equations as opposed to unsymmetric 2N x 2N state space-based estimators. Thus, in addition to substantial computational efficiency improvement, the present estimator can be applied to control-structure design optimization for which the physical coordinates associated with the mass, damping and stiffness matrices of the structure are needed instead of modal coordinates.

The generalization of the Mermin-Wagner theorem and the possibility of long-range order in the isotropic discrete one-dimensional quantum Heisenberg model

NASA Astrophysics Data System (ADS)

Rudoy, Yu. G.; Kotelnikova, O. A.

2012-10-01

The problem of existence of long-range order in the isotropic quantum Heisenberg model on the D=1 lattice is reconsidered in view of the possibility of sufficiently slow decaying exchange interaction with infinite effective radius. It is shown that the macrosopic arguments given by Landau and Lifshitz and then supported microscopically by Mermin and Wagner fail for this case so that the non-zero spontaneous magnetization may yet exist. This result was anticipated by Thouless on the grounds of phenomenological analysis, and we give its microscopic foundation, which amounts to the generalization of Mermin-Wagner theorem for the case of the infinite second moment of the exchange interaction. Two well known in lattice statistics models - i.e., Kac-I and Kac-II - illustrate our results.

Birth order of twins and risk of perinatal death related to delivery in England, Northern Ireland, and Wales, 1994-2003: retrospective cohort study

PubMed Central

Fleming, Kate M; White, Ian R

2007-01-01

Objective To determine the effect of birth order on the risk of perinatal death in twin pregnancies. Design Retrospective cohort study. Setting England, Northern Ireland, and Wales, 1994-2003. Participants 1377 twin pregnancies with one intrapartum stillbirth or neonatal death from causes other than congenital abnormality and one surviving infant. Main outcome measures The risk of perinatal death in the first and second twin estimated with conditional logistic regression. Results There was no association between birth order and the risk of death overall (odds ratio 1.0, 95% confidence interval 0.9 to 1.1). However, there was a highly significant interaction with gestational age (P<0.001). There was no association between birth order and the risk of death among infants born before 36 weeks' gestation but there was an increased risk of death among second twins born at term (2.3, 1.7 to 3.2, P<0.001), which was stronger for deaths caused by intrapartum anoxia or trauma (3.4, 2.2 to 5.3). Among term births, there was a trend (P=0.1) towards a greater risk of the second twin dying from anoxia among those delivered vaginally (4.1, 1.8 to 9.5) compared with those delivered by caesarean section (1.8, 0.9 to 3.6). Conclusions In this cohort, compared with first twins, second twins born at term were at increased risk of perinatal death related to delivery. Vaginally delivered second twins had a fourfold risk of death caused by intrapartum anoxia. PMID:17337456

HF Radar Sea-echo from Shallow Water.

PubMed

Lipa, Belinda; Nyden, Bruce; Barrick, Don; Kohut, Josh

2008-08-06

HF radar systems are widely and routinely used for the measurement of ocean surface currents and waves. Analysis methods presently in use are based on the assumption of infinite water depth, and may therefore be inadequate close to shore where the radar echo is strongest. In this paper, we treat the situation when the radar echo is returned from ocean waves that interact with the ocean floor. Simulations are described which demonstrate the effect of shallow water on radar sea-echo. These are used to investigate limits on the existing theory and to define water depths at which shallow-water effects become significant. The second-order spectral energy increases relative to the first-order as the water depth decreases, resulting in spectral saturation when the waveheight exceeds a limit defined by the radar transmit frequency. This effect is particularly marked for lower radar transmit frequencies. The saturation limit on waveheight is less for shallow water. Shallow water affects second-order spectra (which gives wave information) far more than first-order (which gives information on current velocities), the latter being significantly affected only for the lowest radar transmit frequencies for extremely shallow water. We describe analysis of radar echo from shallow water measured by a Rutgers University HF radar system to give ocean wave spectral estimates. Radar-derived wave height, period and direction are compared with simultaneous shallow-water in-situ measurements.

HF Radar Sea-echo from Shallow Water

PubMed Central

Lipa, Belinda; Nyden, Bruce; Barrick, Don; Kohut, Josh

2008-01-01

HF radar systems are widely and routinely used for the measurement of ocean surface currents and waves. Analysis methods presently in use are based on the assumption of infinite water depth, and may therefore be inadequate close to shore where the radar echo is strongest. In this paper, we treat the situation when the radar echo is returned from ocean waves that interact with the ocean floor. Simulations are described which demonstrate the effect of shallow water on radar sea-echo. These are used to investigate limits on the existing theory and to define water depths at which shallow-water effects become significant. The second-order spectral energy increases relative to the first-order as the water depth decreases, resulting in spectral saturation when the waveheight exceeds a limit defined by the radar transmit frequency. This effect is particularly marked for lower radar transmit frequencies. The saturation limit on waveheight is less for shallow water. Shallow water affects second-order spectra (which gives wave information) far more than first-order (which gives information on current velocities), the latter being significantly affected only for the lowest radar transmit frequencies for extremely shallow water. We describe analysis of radar echo from shallow water measured by a Rutgers University HF radar system to give ocean wave spectral estimates. Radar-derived wave height, period and direction are compared with simultaneous shallow-water in-situ measurements. PMID:27873776

Higher-order kinetic expansion of quantum dissipative dynamics: mapping quantum networks to kinetic networks.

PubMed

Wu, Jianlan; Cao, Jianshu

2013-07-28

We apply a new formalism to derive the higher-order quantum kinetic expansion (QKE) for studying dissipative dynamics in a general quantum network coupled with an arbitrary thermal bath. The dynamics of system population is described by a time-convoluted kinetic equation, where the time-nonlocal rate kernel is systematically expanded of the order of off-diagonal elements of the system Hamiltonian. In the second order, the rate kernel recovers the expression of the noninteracting-blip approximation method. The higher-order corrections in the rate kernel account for the effects of the multi-site quantum coherence and the bath relaxation. In a quantum harmonic bath, the rate kernels of different orders are analytically derived. As demonstrated by four examples, the higher-order QKE can reliably predict quantum dissipative dynamics, comparing well with the hierarchic equation approach. More importantly, the higher-order rate kernels can distinguish and quantify distinct nontrivial quantum coherent effects, such as long-range energy transfer from quantum tunneling and quantum interference arising from the phase accumulation of interactions.

Calculations of long-range three-body interactions for He(n0λS )-He(n0λS )-He(n0'λL )

NASA Astrophysics Data System (ADS)

Yan, Pei-Gen; Tang, Li-Yan; Yan, Zong-Chao; Babb, James F.

2018-04-01

We theoretically investigate long-range interactions between an excited L -state He atom and two identical S -state He atoms for the cases of the three atoms all in spin-singlet states or all in spin-triplet states, denoted by He(n0λS )-He(n0λS )-He(n0'λL ), with n0 and n0' principal quantum numbers, λ =1 or 3 the spin multiplicity, and L the orbital angular momentum of a He atom. Using degenerate perturbation theory for the energies up to second-order, we evaluate the coefficients C3 of the first-order dipolar interactions and the coefficients C6 and C8 of the second-order additive and nonadditive interactions. Both the dipolar and dispersion interaction coefficients, for these three-body degenerate systems, show dependences on the geometrical configurations of the three atoms. The nonadditive interactions start to appear in second-order. To demonstrate the results and for applications, the obtained coefficients Cn are evaluated with highly accurate variationally generated nonrelativistic wave functions in Hylleraas coordinates for He(1 1S ) -He(1 1S ) -He(2 1S ) , He(1 1S ) -He(1 1S ) -He(2 1P ) , He(2 1S ) -He(2 1S ) -He(2 1P ) , and He(2 3S ) -He(2 3S ) -He(2 3P ) . The calculations are given for three like nuclei for the cases of hypothetical infinite mass He nuclei, and of real finite mass 4He or 3He nuclei. The special cases of the three atoms in equilateral triangle configurations are explored in detail, and for the cases in which one of the atoms is in a P state, we also present results for the atoms in an isosceles right triangle configuration or in an equally spaced collinear configuration. The results can be applied to construct potential energy surfaces for three helium atom systems.

Combined Molecular and Spin Dynamics Simulation of Lattice Vacancies in BCC Iron

NASA Astrophysics Data System (ADS)

Mudrick, Mark; Perera, Dilina; Eisenbach, Markus; Landau, David P.

Using an atomistic model that treats translational and spin degrees of freedom equally, combined molecular and spin dynamics simulations have been performed to study dynamic properties of BCC iron at varying levels of defect impurity. Atomic interactions are described by an empirical many-body potential, and spin interactions with a Heisenberg-like Hamiltonian with a coordinate dependent exchange interaction. Equations of motion are solved numerically using the second-order Suzuki-Trotter decomposition for the time evolution operator. We analyze the spatial and temporal correlation functions for atomic displacements and magnetic order to obtain the effect of vacancy defects on the phonon and magnon excitations. We show that vacancy clusters in the material cause splitting of the characteristic transverse spin-wave excitations, indicating the production of additional excitation modes. Additionally, we investigate the coupling of the atomic and magnetic modes. These modes become more distinct with increasing vacancy cluster size. This material is based upon work supported by the U.S. Department of Energy Office of Science Graduate Student Research (SCGSR) program.

Second-order distributed-feedback surface plasmon resonator for single-mode fiber end-facet biosensing

NASA Astrophysics Data System (ADS)

Lei, Zeyu; Zhou, Xin; Yang, Jie; He, Xiaolong; Wang, Yalin; Yang, Tian

2017-04-01

Integrating surface plasmon resonance (SPR) devices upon single-mode fiber (SMF) end facets renders label-free biosensing systems that have a dip-and-read configuration, high compatibility with fiber-optic techniques, and in vivo monitoring capability, which however meets the challenge to match the performance of free-space counterparts. We report a second-order distributed feedback (DFB) SPR cavity on an SMF end facet and its application in protein interaction analysis. In our device, a periodic array of nanoslits in a gold film is used to couple fiber guided lightwaves to surface plasmon polaritons (SPPs) with its first order spatial Fourier component, while the second order spatial Fourier component provides DFB to SPP propagation and produces an SPP bandgap. A phase shift section in the DFB structure introduces an SPR defect state within the SPP bandgap, whose mode profile is optimized to match that of the SMF to achieve a reasonable coupling efficiency. We report an experimental refractive index sensitivity of 628 nm RIU-1, a figure-of-merit of 80 RIU-1, and a limit of detection of 7 × 10-6 RIU. The measurement of the real-time interaction between human immunoglobulin G molecules and their antibodies is demonstrated.

Space proton transport in one dimension

NASA Technical Reports Server (NTRS)

Lamkin, S. L.; Khandelwal, G. S.; Shinn, J. L.; Wilson, J. W.

1994-01-01

An approximate evaluation procedure is derived for a second-order theory of coupled nucleon transport in one dimension. An analytical solution with a simplified interaction model is used to determine quadrature parameters to minimize truncation error. Effects of the improved method on transport solutions with the BRYNTRN data base are evaluated. Comparisons with Monte Carlo benchmarks are given. Using different shield materials, the computational procedure is used to study the physics of space protons. A transition effect occurs in tissue near the shield interface and is most important in shields of high atomic number.

Electron-impact ionization of Ne (2 p ) and Ar (3 p ) at intermediate energies: Role of the postcollision interaction

NASA Astrophysics Data System (ADS)

Hu, Xiaoqing; Gao, Cong-Zhang; Chen, Zhanbin; Wang, Jianguo; Wu, Yong; Wang, Yang

2017-11-01

We present the absolute triple differential cross section (TDCS) for single ionization of Ne (2 p ) at an impact energy of 599.6 eV and Ar (3 p ) at 195 eV. The role of the postcollision interaction (PCI) is studied using a high-order distorted-wave Born approximation model with a continuum distorted-waves expansion. Both the second- and third-order effects are considered in the present calculations, and the third-order distorted wave Born approximation model is reported in the (e ,2 e ) reaction. The calculated results show satisfactory agreement with experimental data. The magnitude of the absolute TDCS is enhanced by a factor 2-3 when the strength factor γ of the PCI amplitude is summarized just from 0 to 2. This proves that the PCI plays an important role in the absolute TDCS of the (e ,2 e ) reaction in the intermediate-energy region.

A computer program for the calculation of the flow field including boundary layer effects for mixed-compression inlets at angle of attack

NASA Technical Reports Server (NTRS)

Vadyak, J.; Hoffman, J. D.

1982-01-01

A computer program was developed which is capable of calculating the flow field in the supersonic portion of a mixed compression aircraft inlet operating at angle of attack. The supersonic core flow is computed using a second-order three dimensional method-of-characteristics algorithm. The bow shock and the internal shock train are treated discretely using a three dimensional shock fitting procedure. The boundary layer flows are computed using a second-order implicit finite difference method. The shock wave-boundary layer interaction is computed using an integral formulation. The general structure of the computer program is discussed, and a brief description of each subroutine is given. All program input parameters are defined, and a brief discussion on interpretation of the output is provided. A number of sample cases, complete with data listings, are provided.

Some improvements in DNA interaction calculations

NASA Technical Reports Server (NTRS)

Egan, J. T.; Swissler, T. J.; Rein, R.

1974-01-01

Calculations are made on specific DNA-type complexes using refined expressions for electrostatic and polarization energies. Dispersion and repulsive terms are included in the evaluation of the total interaction energy. It is shown that the expansion of the electrostatic potential to include multipole moments up to octopole is necessary to achieve convergence of first-order energies. Polarization energies are not as sensitive to this expansion. The calculations also support the usefulness of the hard sphere model for DNA hydrogen bonds and indicate how stacking interactions are influenced by second-order energies.

Microscopic theory of Dzyaloshinsky-Moriya interaction in pyrochlore oxides with spin-orbit coupling

NASA Astrophysics Data System (ADS)

Arakawa, Naoya

2016-10-01

Pyrochlore oxides show several fascinating phenomena, such as the formation of heavy fermions and the thermal Hall effect. Although a key to understanding some phenomena may be the Dzyaloshinsky-Moriya (DM) interaction, its microscopic origin is unclear. To clarify the microscopic origin, we constructed a t2 g-orbital model with the kinetic energy, the trigonal-distortion potential, the multiorbital Hubbard interactions, and the L S coupling, and derived the low-energy effective Hamiltonian for a d1 Mott insulator with the weak L S coupling. We first show that lack of the inversion center of each nearest-neighbor V-V bond causes the odd-mirror interorbital hopping integrals. Those are qualitatively different from the even-mirror hopping integrals, existing even with the inversion center. We next show that the second-order perturbation using the kinetic terms leads to the ferromagnetic and the antiferromagnetic superexchange interactions, whose competition is controllable by tuning the Hubbard interactions. Then, we show the most important result: the third-order perturbation terms using the combination of the even-mirror hopping integral, the odd-mirror hopping integral, and the L S coupling causes the DM interaction due to the mirror-mixing effect, where those hopping integrals are necessary to obtain the antisymmetric kinetic exchange and the L S coupling is necessary to excite the orbital angular momentum at one of two sites. We also show that the magnitude and sign of the DM interaction can be controlled by changing the positions of the O ions and the strength of the Hubbard interactions. We discuss the advantages in comparison with the phenomenological theory and Moriya's microscopic theory, applicability of our mechanism, and the similarities and differences between our case and the strong-L S -coupling case.

Calculating Second-Order Effects in MOSFET's

NASA Technical Reports Server (NTRS)

Benumof, Reuben; Zoutendyk, John A.; Coss, James R.

1990-01-01

Collection of mathematical models includes second-order effects in n-channel, enhancement-mode, metal-oxide-semiconductor field-effect transistors (MOSFET's). When dimensions of circuit elements relatively large, effects neglected safely. However, as very-large-scale integration of microelectronic circuits leads to MOSFET's shorter or narrower than 2 micrometer, effects become significant in design and operation. Such computer programs as widely-used "Simulation Program With Integrated Circuit Emphasis, Version 2" (SPICE 2) include many of these effects. In second-order models of n-channel, enhancement-mode MOSFET, first-order gate-depletion region diminished by triangular-cross-section deletions on end and augmented by circular-wedge-cross-section bulges on sides.

Pitching effect on transonic wing stall of a blended flying wing with low aspect ratio

NASA Astrophysics Data System (ADS)

Tao, Yang; Zhao, Zhongliang; Wu, Junqiang; Fan, Zhaolin; Zhang, Yi

2018-05-01

Numerical simulation of the pitching effect on transonic wing stall of a blended flying wing with low aspect ratio was performed using improved delayed detached eddy simulation (IDDES). To capture the discontinuity caused by shock wave, a second-order upwind scheme with Roe’s flux-difference splitting is introduced into the inviscid flux. The artificial dissipation is also turned off in the region where the upwind scheme is applied. To reveal the pitching effect, the implicit approximate-factorization method with sub-iterations and second-order temporal accuracy is employed to avoid the time integration of the unsteady Navier-Stokes equations solved by finite volume method at Arbitrary Lagrange-Euler (ALE) form. The leading edge vortex (LEV) development and LEV circulation of pitch-up wings at a free-stream Mach number M = 0.9 and a Reynolds number Re = 9.6 × 106 is studied. The Q-criterion is used to capture the LEV structure from shear layer. The result shows that a shock wave/vortex interaction is responsible for the vortex breakdown which eventually causes the wing stall. The balance of the vortex strength and axial flow, and the shock strength, is examined to provide an explanation of the sensitivity of the breakdown location. Pitching motion has great influence on shock wave and shock wave/vortex interactions, which can significantly affect the vortex breakdown behavior and wing stall onset of low aspect ratio blended flying wing.

Positive ions of the first- and second-row transition metal hydrides

NASA Technical Reports Server (NTRS)

Pettersson, Lars G. M.; Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.; Partridge, Harry

1987-01-01

Theoretical dissociation energies for the first- and second-row transition metal hydride positive ions are critically compared against recent experimental values obtained from ion beam reactive scattering methods. Theoretical spectroscopic parameters and dipole moments are presented for the ground and several low-lying excited states. The calculations employ large Gaussian basis sets and account for electron correlation using the single-reference single- and double-excitation configuration interaction and coupled-pair-functional methods. The Darwin and mass-velocity contributions to the relativistic energy are included in the all-electron calculations on the first-row systems using first-order perturbation theory, and in the second-row systems using the Hay and Wadt relativistic effective core potentials. The theoretical D(0) values for the second-row transition metal hydride positive ions should provide a critical measure of the experimental values, which are not as refined as many of those in the first transition row.

Using second-sound shock waves to probe the intrinsic critical velocity of liquid helium II

NASA Technical Reports Server (NTRS)

Turner, T. N.

1983-01-01

A critical velocity truly intrinsic to liquid helium II is experimentally sought in the bulk fluid far from the apparatus walls. Termed the 'fundamental critical velocity,' it necessarily is caused by mutual interactions which operate between the two fluid components and which are activated at large relative velocities. It is argued that flow induced by second-sound shock waves provides the ideal means by which to activate and isolate the fundamental critical velocity from other extraneous fluid-wall interactions. Experimentally it is found that large-amplitude second-sound shock waves initiate a breakdown in the superfluidity of helium II, which is dramatically manifested as a limit to the maximum attainable shock strength. This breakdown is shown to be caused by a fundamental critical velocity. Secondary effects include boiling for ambient pressures near the saturated vapor pressure or the formation of helium I boundary layers at higher ambient pressures. When compared to the intrinsic critical velocity discovered in highly restricted geometries, the shock-induced critical velocity displays a similar temperature dependence and is the same order of magnitude.

Dreams Fulfilled and Shattered: Determinants of Segmented Assimilation in the Second Generation*

PubMed Central

Haller, William; Portes, Alejandro; Lynch, Scott M.

2013-01-01

We summarize prior theories on the adaptation process of the contemporary immigrant second generation as a prelude to presenting additive and interactive models showing the impact of family variables, school contexts and academic outcomes on the process. For this purpose, we regress indicators of educational and occupational achievement in early adulthood on predictors measured three and six years earlier. The Children of Immigrants Longitudinal Study (CILS), used for the analysis, allows us to establish a clear temporal order among exogenous predictors and the two dependent variables. We also construct a Downward Assimilation Index (DAI), based on six indicators and regress it on the same set of predictors. Results confirm a pattern of segmented assimilation in the second generation, with a significant proportion of the sample experiencing downward assimilation. Predictors of the latter are the obverse of those of educational and occupational achievement. Significant interaction effects emerge between these predictors and early school contexts, defined by different class and racial compositions. Implications of these results for theory and policy are examined. PMID:24223437

The influence of interactions among phenolic compounds on the antiradical activity of chokeberries (Aronia melanocarpa).

PubMed

Jakobek, Lidija; Seruga, Marijan; Krivak, Petra

2011-06-01

In the present work, interactions between phenolic compounds from chokeberries and their influence on the antiradical activity was studied. Three fractions were isolated from chokeberries containing different classes of phenolic compounds. The first fraction contained a major part of phenolic acids and flavonols, the second anthocyanins, and the third insoluble phenols and proanthocyanidins. The phenolic compound content was determined using high-performance liquid chromatography, and the antiradical activity using the DPPH test. In order to evaluate the effects of interactions between phenolic compounds on the antiradical activity, the antiradical activity of individual phenolic fractions was compared with that obtained by mixing phenolic fractions. Phenolic mixtures showed the decrease in the antiradical activity in comparison with the individual phenolic fractions. These results suggest the existence of complex interactions among phenolic compounds that caused the decrease of the antiradical activity. Interactions among chokeberry phenols promoted a negative synergism.

Cascaded Amplitude Modulations in Sound Texture Perception

PubMed Central

McWalter, Richard; Dau, Torsten

2017-01-01

Sound textures, such as crackling fire or chirping crickets, represent a broad class of sounds defined by their homogeneous temporal structure. It has been suggested that the perception of texture is mediated by time-averaged summary statistics measured from early auditory representations. In this study, we investigated the perception of sound textures that contain rhythmic structure, specifically second-order amplitude modulations that arise from the interaction of different modulation rates, previously described as “beating” in the envelope-frequency domain. We developed an auditory texture model that utilizes a cascade of modulation filterbanks that capture the structure of simple rhythmic patterns. The model was examined in a series of psychophysical listening experiments using synthetic sound textures—stimuli generated using time-averaged statistics measured from real-world textures. In a texture identification task, our results indicated that second-order amplitude modulation sensitivity enhanced recognition. Next, we examined the contribution of the second-order modulation analysis in a preference task, where the proposed auditory texture model was preferred over a range of model deviants that lacked second-order modulation rate sensitivity. Lastly, the discriminability of textures that included second-order amplitude modulations appeared to be perceived using a time-averaging process. Overall, our results demonstrate that the inclusion of second-order modulation analysis generates improvements in the perceived quality of synthetic textures compared to the first-order modulation analysis considered in previous approaches. PMID:28955191

Cascaded Amplitude Modulations in Sound Texture Perception.

PubMed

McWalter, Richard; Dau, Torsten

2017-01-01

Sound textures, such as crackling fire or chirping crickets, represent a broad class of sounds defined by their homogeneous temporal structure. It has been suggested that the perception of texture is mediated by time-averaged summary statistics measured from early auditory representations. In this study, we investigated the perception of sound textures that contain rhythmic structure, specifically second-order amplitude modulations that arise from the interaction of different modulation rates, previously described as "beating" in the envelope-frequency domain. We developed an auditory texture model that utilizes a cascade of modulation filterbanks that capture the structure of simple rhythmic patterns. The model was examined in a series of psychophysical listening experiments using synthetic sound textures-stimuli generated using time-averaged statistics measured from real-world textures. In a texture identification task, our results indicated that second-order amplitude modulation sensitivity enhanced recognition. Next, we examined the contribution of the second-order modulation analysis in a preference task, where the proposed auditory texture model was preferred over a range of model deviants that lacked second-order modulation rate sensitivity. Lastly, the discriminability of textures that included second-order amplitude modulations appeared to be perceived using a time-averaging process. Overall, our results demonstrate that the inclusion of second-order modulation analysis generates improvements in the perceived quality of synthetic textures compared to the first-order modulation analysis considered in previous approaches.

Selectively Plasmon-Enhanced Second-Harmonic Generation from Monolayer Tungsten Diselenide on Flexible Substrates.

PubMed

Wang, Zhuo; Dong, Zhaogang; Zhu, Hai; Jin, Lei; Chiu, Ming-Hui; Li, Lain-Jong; Xu, Qing-Hua; Eda, Goki; Maier, Stefan A; Wee, Andrew T S; Qiu, Cheng-Wei; Yang, Joel K W

2018-02-27

Monolayer two-dimensional transition-metal dichalcogenides (2D TMDCs) exhibit promising characteristics in miniaturized nonlinear optical frequency converters, due to their inversion asymmetry and large second-order nonlinear susceptibility. However, these materials usually have very short light interaction lengths with the pump laser because they are atomically thin, such that second-harmonic generation (SHG) is generally inefficient. In this paper, we fabricate a judiciously structured 150 nm-thick planar surface consisting of monolayer tungsten diselenide and sub-20 nm-wide gold trenches on flexible substrates, reporting ∼7000-fold SHG enhancement without peak broadening or background in the spectra as compared to WSe 2 on as-grown sapphire substrates. Our proof-of-concept experiment yields effective second-order nonlinear susceptibility of 2.1 × 10 4 pm/V. Three orders of magnitude enhancement is maintained with pump wavelength ranging from 800 to 900 nm, breaking the limitation of narrow pump wavelength range for cavity-enhanced SHG. In addition, SHG amplitude can be dynamically controlled via selective excitation of the lateral gap plasmon by rotating the laser polarization. Such a fully open, flat, and ultrathin profile enables a great variety of functional samples with high SHG from one patterned silicon substrate, favoring scalable production of nonlinear converters. The surface accessibility also enables integration with other optical components for information processing in an ultrathin and flexible form.

Forward-Backward Emission of Target Evaporated Fragments at High Energy Nucleus-Nucleus Collisions

NASA Astrophysics Data System (ADS)

Zhang, Zhi; Ma, Tian-Li; Zhang, Dong-Hai

The multiplicity distribution, multiplicity moments, scaled variance and entropy of target evaporated fragment emitted in forward and backward hemispheres in relativistic heavy ions induced emulsion heavy targets (AgBr) interactions are investigated. It is found that the multiplicity distribution can be fitted by the Gaussian distribution, and the fitting parameters are different between two hemispheres for all the interactions. The multiplicity moment increases with the order of the moment q, and second-order multiplicity moment is energy independent over the entire energy for all the interactions. The scaled variance is close to one for all the interactions. The entropy in forward hemisphere is greater than that in backward hemisphere for all the interactions.

Kinetics of biosorption of hazardous metals by green soil supplement

NASA Astrophysics Data System (ADS)

Bagla, Hemlata; Khilnani, Roshan

2016-04-01

The process of metal retention by soil may include ion exchange, adsorption and precipitation. These reaction mechanisms have been defined through fitting the data into different equilibrium and kinetic models. The natural organic matter in soil consists of various fractions like macro-organic material, plant residues, soil biomass and stable humus. Most of the organic matter is dominated with large amount of humic substances. Humic fractions in soil are known to have indirect and direct effects on plant growth and crop production. Humic substances increase the cation exchange capacity, providing a strong buffer capacity to resist sudden drastic chemical changes in soil which enhance soil fertility and environmental quality. The cation-humic interactions exert control on the reactivity of the cation, influencing its bioavailability in the soil system. The investigation of metal concentrations adsorbed with time can be useful to estimate the metal bioavailability in soil. Understanding how metals interact and compete for adsorption sites is of great interest to those involved in environmental remediation. Cow Dung is bio-organic, complex, polymorphic fecal matter of the bovine species, enriched with 'Humic acid' (HA), 'Fulvic Acid', etc. The HA in Cow Dung has been successfully extracted using neutralization reaction and its presence was confirmed by comparison with FTIR spectra of standard HA (IHSS). Since, dry Cow dung powder (DCP) is being added as a soil supplement to enhance the quality of soil, it is important to understand the kinetics associated with it. This work reports kinetic studies of various toxic and hazardous elements such as Cr(III), Cr(VI), Sr(II), Cd(II), Hg(II) and Co(II) adsorption by dry Cow dung powder. Kinetic experiments demonstrated rapid metal uptake. The Kinetic biosorption data were obtained by Batch experiments to explore the rate of biosorption by DCP at optimum parameters and varying the time of reaction from 1-30 min. The dynamics of the biosorption in terms of the order of the rate constant were studied applying different kinetic models such as First order, Second order, Pseudo-first order, Pseudo-second order and the intra particle diffusion model. But among these models best fitting model was Lagergren pseudo second order model. The correlation coefficients of all the elements have R2 values close to 1 indicating the applicability of pseudo second order model to the present system. The applicability of this model suggested that biosorption of elements under study, on DCP was based on chemical interactions between metals and active sites of biosorbent. References 1. E. Tipping, Cation Binding by Humic Substances. Cambridge University Press, 2002. 2. S. Lagergren, Zur theorie der sogenannten adsorption geloster stoffe. Kungliga Svenska Vetenskapsakademiens, Handlingar vol. 24, no.4, pp. 1-39, 1898. 3. Y. S. Ho and G. McKay, "Pseudo-second order model for sorption processes," Process Biochem., vol. 34, no. 5, pp. 451-465, Jul. 1999. 4. N. S. Barot and H. K. Bagla, "Extraction of humic acid from biological matrix - dry cow dung powder," Green Chem. Lett. Rev., vol. 2, no. 4, pp. 217-221, 2009.

Gallium uptake by transferrin and interaction with receptor 1.

PubMed

Chikh, Zohra; Ha-Duong, Nguyêt-Thanh; Miquel, Geneviève; El Hage Chahine, Jean-Michel

2007-01-01

The kinetics and thermodynamics of Ga(III) exchange between gallium mononitrilotriacetate and human serum transferrin as well as those of the interaction between gallium-loaded transferrin and the transferrin receptor 1 were investigated in neutral media. Gallium is exchanged between the chelate and the C-site of human serum apotransferrin in interaction with bicarbonate in about 50 s to yield an intermediate complex with an equilibrium constant K (1) = (3.9 +/- 1.2) x 10(-2), a direct second-order rate constant k (1) = 425 +/- 50 M(-1) s(-1) and a reverse second-order rate constant k (-1) = (1.1 +/- 3) x 10(4) M(-1) s(-1). The intermediate complex loses a single proton with proton dissociation constant K (1a) = 80 +/- 40 nM to yield a first kinetic product. This product then undergoes a modification in its conformation which lasts about 500 s to produce a second kinetic intermediate, which in turn undergoes a final extremely slow (several hours) modification in its conformation to yield the gallium-saturated transferrin in its final state. The mechanism of gallium uptake differs from that of iron and does not involve the same transitions in conformation reported during iron uptake. The interaction of gallium-loaded transferrin with the transferrin receptor occurs in a single very fast kinetic step with a dissociation constant K (d) = 1.10 +/- 0.12 microM and a second-order rate constant k (d) = (1.15 +/- 0.3) x 10(10) M(-1) s(-1). This mechanism is different from that observed with the ferric holotransferrin and suggests that the interaction between the receptor and gallium-loaded transferrin probably takes place on the helical domain of the receptor which is specific for the C-site of transferrin and HFE. The relevance of gallium incorporation by the transferrin receptor-mediated iron-acquisition pathway is discussed.

Collective Modes in a Trapped Gas from Second-Order Hydrodynamics

NASA Astrophysics Data System (ADS)

Lewis, William; Romatschke, Paul

Navier-Stokes equations are often used to analyze collective oscillations and expansion dynamics of strongly interacting quantum gases. However, their use, for example, in precision determination of transport properties such as the ratio shear viscosity to entropy density (η / s) in strongly interacting Fermi gases problematic. Second-order hydrodynamics addresses this by promoting the viscous stress tensor to a hydrodynamic variable relaxing to the Navier-Stokes form on a timescale τπ. We derive frequencies, damping rates, and spatial structure of collective oscillations up to the decapole mode of a harmonically trapped gas in this framework. We find damping of higher-order modes (i.e. beyond quadrupolar) exhibits greater sensitivity to shear viscosity. Thus measurement of the hexapolar mode, for example, may lead to a stronger experimental constraint on η / s . Additionally, we find ``non-hydrodynamic'' modes not contained in a Navier-Stokes description. We calculate excitation amplitudes of non-hydrodynamic modes demonstrating they should be observable. Non-hydrodynamic modes may have implications for the hydrodynamization timescale, the existence of quasi-particles, and universal transport behavior in strongly interacting quantum fluids.

Dynamic Monte Carlo Simulations of Phase Ordering in Br Electrosorption on Ag(100)

NASA Astrophysics Data System (ADS)

Mitchell, S. J.; Brown, G.; Rikvold, P. A.

2000-03-01

We study the dynamics of Br electrosorption on single-crystal Ag(100) by Monte Carlo simulation. The system has a second-order phase transition from a low-coverage disordered phase at more negative potentials to a doubly degenerate c(2× 2) ordered phase at more positive potentials.(B.M. Ocko, et al.), Phys. Rev. Lett. 79, 1511 (1997). Effective lateral interactions were estimated by fitting equilibrium Monte Carlo isotherms to experiments. These are well described by nearest-neighbor exclusion and repulsive 1/r^3 interactions.(M.T.M. Koper, J. Electroanal. Chem. 450), 189 (1997). Considering adsorption/desorption and diffusion with barriers estimated from ab-initio calculations,(A. Ignaczak and J.A.N.F. Gomes, J. Electroanal. Chem. 420), 71 (1997). we simulate the time dependent Br coverage, order parameter, and x-ray scattering intensity following sudden potential steps across the phase boundary. For steps far into the ordered phase, dynamical scaling is observed. For smaller steps, the dynamics are more complicated. We also analyze hysteresis in a simulated cyclic-voltammetry experiment. Movies at http://www.scri.fsu.edu/ ~mitchell/.

Intelligent Case Based Decision Support System for Online Diagnosis of Automated Production System

NASA Astrophysics Data System (ADS)

Ben Rabah, N.; Saddem, R.; Ben Hmida, F.; Carre-Menetrier, V.; Tagina, M.

2017-01-01

Diagnosis of Automated Production System (APS) is a decision-making process designed to detect, locate and identify a particular failure caused by the control law. In the literature, there are three major types of reasoning for industrial diagnosis: the first is model-based, the second is rule-based and the third is case-based. The common and major limitation of the first and the second reasonings is that they do not have automated learning ability. This paper presents an interactive and effective Case Based Decision Support System for online Diagnosis (CB-DSSD) of an APS. It offers a synergy between the Case Based Reasoning (CBR) and the Decision Support System (DSS) in order to support and assist Human Operator of Supervision (HOS) in his/her decision process. Indeed, the experimental evaluation performed on an Interactive Training System for PLC (ITS PLC) that allows the control of a Programmable Logic Controller (PLC), simulating sensors or/and actuators failures and validating the control algorithm through a real time interactive experience, showed the efficiency of our approach.

A second-order accurate immersed boundary-lattice Boltzmann method for particle-laden flows

NASA Astrophysics Data System (ADS)

Zhou, Qiang; Fan, Liang-Shih

2014-07-01

A new immersed boundary-lattice Boltzmann method (IB-LBM) is presented for fully resolved simulations of incompressible viscous flows laden with rigid particles. The immersed boundary method (IBM) recently developed by Breugem (2012) [19] is adopted in the present method, development including the retraction technique, the multi-direct forcing method and the direct account of the inertia of the fluid contained within the particles. The present IB-LBM is, however, formulated with further improvement with the implementation of the high-order Runge-Kutta schemes in the coupled fluid-particle interaction. The major challenge to implement high-order Runge-Kutta schemes in the LBM is that the flow information such as density and velocity cannot be directly obtained at a fractional time step from the LBM since the LBM only provides the flow information at an integer time step. This challenge can be, however, overcome as given in the present IB-LBM by extrapolating the flow field around particles from the known flow field at the previous integer time step. The newly calculated fluid-particle interactions from the previous fractional time steps of the current integer time step are also accounted for in the extrapolation. The IB-LBM with high-order Runge-Kutta schemes developed in this study is validated by several benchmark applications. It is demonstrated, for the first time, that the IB-LBM has the capacity to resolve the translational and rotational motion of particles with the second-order accuracy. The optimal retraction distances for spheres and tubes that help the method achieve the second-order accuracy are found to be around 0.30 and -0.47 times of the lattice spacing, respectively. Simulations of the Stokes flow through a simple cubic lattice of rotational spheres indicate that the lift force produced by the Magnus effect can be very significant in view of the magnitude of the drag force when the practical rotating speed of the spheres is encountered. This finding may lead to more comprehensive studies of the effect of the particle rotation on fluid-solid drag laws. It is also demonstrated that, when the third-order or the fourth-order Runge-Kutta scheme is used, the numerical stability of the present IB-LBM is better than that of all methods in the literature, including the previous IB-LBMs and also the methods with the combination of the IBM and the traditional incompressible Navier-Stokes solver.

A comparative study of monoclonal antibodies. 1. Phase behavior and protein-protein interactions

PubMed Central

Lewus, Rachael A.; Levy, Nicholas E.; Lenhoff, Abraham M.; Sandler, Stanley I.

2018-01-01

Protein phase behavior is involved in numerous aspects of downstream processing, either by design as in crystallization or precipitation processes, or as an undesired effect, such as aggregation. This work explores the phase behavior of eight monoclonal antibodies (mAbs) that exhibit liquid-liquid separation, aggregation, gelation, and crystallization. The phase behavior has been studied systematically as a function of a number of factors, including solution composition and pH, in order to explore the degree of variability among different antibodies. Comparisons of the locations of phase boundaries show consistent trends as a function of solution composition; however, changing the solution pH has different effects on each of the antibodies studied. Furthermore, the types of dense phases formed varied among the antibodies. Protein-protein interactions, as reflected by values of the osmotic second virial coefficient, are used to correlate the phase behavior. The primary findings are that values of the osmotic second virial coefficient are useful for correlating phase boundary locations, though there is appreciable variability among the antibodies in the apparent strengths of the intrinsic protein-protein attraction manifested. However, the osmotic second virial coefficient does not provide a clear basis to predict the type of dense phase likely to result under a given set of solution conditions. PMID:25378269

Emergence of a new pair-coherent phase in many-body quenches of repulsive bosons

NASA Astrophysics Data System (ADS)

Fischer, Uwe R.; Lee, Kang-Soo; Xiong, Bo

2011-07-01

We investigate the dynamical mode population statistics and associated first- and second-order coherence of an interacting bosonic two-mode model when the pair-exchange coupling is quenched from negative to positive values. It is shown that for moderately rapid second-order transitions, a new pair-coherent phase emerges on the positive coupling side in an excited state, which is not fragmented as the ground-state single-particle density matrix would prescribe it to be.

Concerted Mitigation of O···H and C(π)···H Interactions Prospects Sixfold Gain in Optical Nonlinearity of Ionic Stilbazolium Derivatives

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

Cole, Jacqueline M.; Lin, Tze-Chia; Edwards, Alison J.

2015-03-04

DAST (4-dimethylamino-N-methyl-4-stilbazolium tosylate) is the most commercially successful organic nonlinear optical (NLO) material for frequency-doubling, integrated optics, and THz wave applications. Its success is predicated on its high optical nonlinearity with concurrent sufficient thermal stability. Many chemical derivatives of DAST have therefore been developed to optimize their properties; yet, to date, none have surpassed the overall superiority of DAST for NLO photonic applications. This is perhaps because DAST is an ionic salt wherein its NLO-active cation is influenced by multiple types of subtle intermolecular forces that are hard to quantify, thus, making difficult the molecular engineering of better functioning DASTmore » derivatives. Here, we establish a model parameter, ηinter, that isolates the influence of intermolecular interactions on second-order optical nonlinearity in DAST and its derivatives, using second-harmonic generation (SHG) as a qualifier; by systematically mapping intercorrelations of all possible pairs of intermolecular interactions to ηinter, we uncover a relationship between concerted intermolecular interactions and SHG output. This correlation reveals that a sixfold gain in the intrinsic second-order NLO performance of DAST is possible, by eliminating the identified interactions. This prediction offers the first opportunity to systematically design next-generation DAST-based photonic device nanotechnology to realize such a prospect.« less

The two-brain approach: how can mutually interacting brains teach us something about social interaction?

PubMed Central

Konvalinka, Ivana; Roepstorff, Andreas

2012-01-01

Measuring brain activity simultaneously from two people interacting is intuitively appealing if one is interested in putative neural markers of social interaction. However, given the complex nature of interactions, it has proven difficult to carry out two-person brain imaging experiments in a methodologically feasible and conceptually relevant way. Only a small number of recent studies have put this into practice, using fMRI, EEG, or NIRS. Here, we review two main two-brain methodological approaches, each with two conceptual strategies. The first group has employed two-brain fMRI recordings, studying (1) turn-based interactions on the order of seconds, or (2) pseudo-interactive scenarios, where only one person is scanned at a time, investigating the flow of information between brains. The second group of studies has recorded dual EEG/NIRS from two people interacting, in (1) face-to-face turn-based interactions, investigating functional connectivity between theory-of-mind regions of interacting partners, or in (2) continuous mutual interactions on millisecond timescales, to measure coupling between the activity in one person's brain and the activity in the other's brain. We discuss the questions these approaches have addressed, and consider scenarios when simultaneous two-brain recordings are needed. Furthermore, we suggest that (1) quantification of inter-personal neural effects via measures of emergence, and (2) multivariate decoding models that generalize source-specific features of interaction, may provide novel tools to study brains in interaction. This may allow for a better understanding of social cognition as both representation and participation. PMID:22837744

Analysis, preliminary design and simulation systems for control-structure interaction problems

NASA Technical Reports Server (NTRS)

Park, K. C.; Alvin, Kenneth F.

1991-01-01

Software aspects of control-structure interaction (CSI) analysis are discussed. The following subject areas are covered: (1) implementation of a partitioned algorithm for simulation of large CSI problems; (2) second-order discrete Kalman filtering equations for CSI simulations; and (3) parallel computations and control of adaptive structures.

Itinerant ferromagnetism in fermionic systems with SP (2 N) symmetry

NASA Astrophysics Data System (ADS)

Yang, Wang; Wu, Congjun

The Ginzburg-Landau free energy of systems with SP (2 N) symmetry describes a second order phase transition on the mean field level, since the Casimir invariants of the SP (2 N) group can be only of even order combinations of the generators of the SP (2 N) group. This is in contrast with systems having the SU (N) symmetry, where the allowance of cubic term generally makes the phase transition into first order. In this work, we consider the Hertz-Millis type itinerant ferromagnetism in an interacting fermionic system with SP (2 N) symmetry, where the ferromagnetic orders are enriched by the multi-component nature of the system. The quantum criticality is discussed near the second order phase transition point.

Effect of second-order exchange in electron-hydrogen scattering

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

Madison, D.H.; Bray, I.; McCarthy, I.

1990-05-07

The electron-hydrogen scattering problem has been a nemesis to theoretical atomic physicists due to the fact that even the most sophisticated of theoretical calculations, both perturbative and nonperturbative, do not agree with experiment. The current opinion is that the perturbative approach cannot be used for this problem since recent second-order calculations are not in agreement with the experimental data and higher-order calculations are deemed impractical. However, these second-order calculations neglected second-order exchange. We have now added exchange to the second-order calculation and have found that the primary source of disagreement between experiment and theory for intermediate energies is attributable notmore » to higher-order terms but to second-order exchange.« less

Evaluation and simultaneous optimization of bio-hydrogen production using 3 2 factorial design and the desirability function

NASA Astrophysics Data System (ADS)

Cuetos, M. J.; Gómez, X.; Escapa, A.; Morán, A.

Various mixtures incorporating a simulated organic fraction of municipal solid wastes and blood from a poultry slaughterhouse were used as substrate in a dark fermentation process for the production of hydrogen. The individual and interactive effects of hydraulic retention time (HRT), solid content in the feed (%TS) and proportion of residues (%Blood) on bio-hydrogen production were studied in this work. A central composite design and response surface methodology were employed to determine the optimum conditions for the hydrogen production process. Experimental results were approximated to a second-order model with the principal effects of the three factors considered being statistically significant (P < 0.05). The production of hydrogen obtained from the experimental point at conditions close to best operability was 0.97 L Lr -1 day -1. Moreover, a desirability function was employed in order to optimize the process when a second, methanogenic, phase is coupled with it. In this last case, the optimum conditions lead to a reduction in the production of hydrogen when the optimization process involves the maximization of intermediary products.

The Effect of Interactivity with a Music Video Game on Second Language Vocabulary Recall

ERIC Educational Resources Information Center

deHaan, Jonathan; Reed, W. Michael; Kuwada, Katsuko

2010-01-01

Video games are potential sources of second language input; however, the medium's fundamental characteristic, interactivity, has not been thoroughly examined in terms of its effect on learning outcomes. This experimental study investigated to what degree, if at all, video game interactivity would help or hinder the noticing and recall of second…

Pressure induced structural phase transition from NaCl-type (B1) to CsCl-type (B2) structure in sodium chloride

NASA Astrophysics Data System (ADS)

Jain, Aayushi; Dixit, R. C.

2018-05-01

Pressure induced structural phase transition of NaCl-type (B1) to CsCl-type (B2) structure in Sodium Chloride NaCl are presented. An effective interionic interaction potential (EIOP) with long range Coulomb, van der Waals (vdW) interaction and the short-range repulsive interaction upto second-neighbor ions within the Hafemeister and Flygare approach with modified ionic charge is reported here. The reckon value of the phase transition pressure (Pt) and the magnitude of the discontinuity in volume at the transition pressure are compatible as compared with reported data. The variations of elastic constants and their combinations with pressure follow ordered behavior. The present approach has also succeeded in predicting the Born and relative stability criteria.

Generation of localized patterns in anharmonic lattices with cubic-quintic nonlinearities and fourth-order dispersion via a variational approach

NASA Astrophysics Data System (ADS)

Wamba, Etienne; Tchakoutio Nguetcho, Aurélien S.

2018-05-01

We use the time-dependent variational method to examine the formation of localized patterns in dynamically unstable anharmonic lattices with cubic-quintic nonlinearities and fourth-order dispersion. The governing equation is an extended nonlinear Schrödinger equation known for modified Frankel-Kontorova models of atomic lattices and here derived from an extended Bose-Hubbard model of bosonic lattices with local three-body interactions. In presence of modulated waves, we derive and investigate the ordinary differential equations for the time evolution of the amplitude and phase of dynamical perturbation. Through an effective potential, we find the modulationally unstable domains of the lattice and discuss the effect of the fourth-order dispersion in the dynamics. Direct numerical simulations are performed to support our analytical results, and a good agreement is found. Various types of localized patterns, including breathers and solitonic chirped-like pulses, form in the system as a result of interplay between the cubic-quintic nonlinearities and the second- and fourth-order dispersions.

Short-range second order screened exchange correction to RPA correlation energies

NASA Astrophysics Data System (ADS)

Beuerle, Matthias; Ochsenfeld, Christian

2017-11-01

Direct random phase approximation (RPA) correlation energies have become increasingly popular as a post-Kohn-Sham correction, due to significant improvements over DFT calculations for properties such as long-range dispersion effects, which are problematic in conventional density functional theory. On the other hand, RPA still has various weaknesses, such as unsatisfactory results for non-isogyric processes. This can in parts be attributed to the self-correlation present in RPA correlation energies, leading to significant self-interaction errors. Therefore a variety of schemes have been devised to include exchange in the calculation of RPA correlation energies in order to correct this shortcoming. One of the most popular RPA plus exchange schemes is the second order screened exchange (SOSEX) correction. RPA + SOSEX delivers more accurate absolute correlation energies and also improves upon RPA for non-isogyric processes. On the other hand, RPA + SOSEX barrier heights are worse than those obtained from plain RPA calculations. To combine the benefits of RPA correlation energies and the SOSEX correction, we introduce a short-range RPA + SOSEX correction. Proof of concept calculations and benchmarks showing the advantages of our method are presented.

Short-range second order screened exchange correction to RPA correlation energies.

PubMed

Beuerle, Matthias; Ochsenfeld, Christian

2017-11-28

Direct random phase approximation (RPA) correlation energies have become increasingly popular as a post-Kohn-Sham correction, due to significant improvements over DFT calculations for properties such as long-range dispersion effects, which are problematic in conventional density functional theory. On the other hand, RPA still has various weaknesses, such as unsatisfactory results for non-isogyric processes. This can in parts be attributed to the self-correlation present in RPA correlation energies, leading to significant self-interaction errors. Therefore a variety of schemes have been devised to include exchange in the calculation of RPA correlation energies in order to correct this shortcoming. One of the most popular RPA plus exchange schemes is the second order screened exchange (SOSEX) correction. RPA + SOSEX delivers more accurate absolute correlation energies and also improves upon RPA for non-isogyric processes. On the other hand, RPA + SOSEX barrier heights are worse than those obtained from plain RPA calculations. To combine the benefits of RPA correlation energies and the SOSEX correction, we introduce a short-range RPA + SOSEX correction. Proof of concept calculations and benchmarks showing the advantages of our method are presented.

Hairy black hole solutions in U(1) gauge-invariant scalar-vector-tensor theories

NASA Astrophysics Data System (ADS)

Heisenberg, Lavinia; Tsujikawa, Shinji

2018-05-01

In U (1) gauge-invariant scalar-vector-tensor theories with second-order equations of motion, we study the properties of black holes (BH) on a static and spherically symmetric background. In shift-symmetric theories invariant under the shift of scalar ϕ → ϕ + c, we show the existence of new hairy BH solutions where a cubic-order scalar-vector interaction gives rise to a scalar hair manifesting itself around the event horizon. In the presence of a quartic-order interaction besides the cubic coupling, there are also regular BH solutions endowed with scalar and vector hairs.

The absence of intraband scattering in a consistent theory of Gilbert damping in pure metallic ferromagnets.

PubMed

Edwards, D M

2016-03-02

Damping of magnetization dynamics in a ferromagnetic metal, arising from spin-orbit coupling, is usually characterised by the Gilbert parameter α. Recent calculations of this quantity, using a formula due to Kambersky, find that it is infinite for a perfect crystal owing to an intraband scattering term which is of third order in the spin-orbit parameter ξ. This surprising result conflicts with recent work by Costa and Muniz who study damping numerically by direct calculation of the dynamical transverse susceptibility in the presence of spin-orbit coupling. We resolve this inconsistency by following the approach of Costa and Muniz for a slightly simplified model where it is possible to calculate α analytically. We show that to second order in ξ one retrieves the Kambersky result for α, but to higher order one does not obtain any divergent intraband terms. The present work goes beyond that of Costa and Muniz by pointing out the necessity of including the effect of long-range Coulomb interaction in calculating damping for large ξ. A direct derivation of the Kambersky formula is given which shows clearly the restriction of its validity to second order in ξ so that no intraband scattering terms appear. This restriction has an important effect on the damping over a substantial range of impurity content and temperature. The experimental situation is discussed.

Theoretical study of homonuclear J coupling between quadrupolar spins: single-crystal, DOR, and J-resolved NMR.

PubMed

Perras, Frédéric A; Bryce, David L

2014-05-01

The theory describing homonuclear indirect nuclear spin-spin coupling (J) interactions between pairs of quadrupolar nuclei is outlined and supported by numerical calculations. The expected first-order multiplets for pairs of magnetically equivalent (A2), chemically equivalent (AA'), and non-equivalent (AX) quadrupolar nuclei are given. The various spectral changeovers from one first-order multiplet to another are investigated with numerical simulations using the SIMPSON program and the various thresholds defining each situation are given. The effects of chemical equivalence, as well as quadrupolar coupling, chemical shift differences, and dipolar coupling on double-rotation (DOR) and J-resolved NMR experiments for measuring homonuclear J coupling constants are investigated. The simulated J coupling multiplets under DOR conditions largely resemble the ideal multiplets predicted for single crystals, and a characteristic multiplet is expected for each of the A2, AA', and AX cases. The simulations demonstrate that it should be straightforward to distinguish between magnetic inequivalence and equivalence using J-resolved NMR, as was speculated previously. Additionally, it is shown that the second-order quadrupolar-dipolar cross-term does not affect the splittings in J-resolved experiments. Overall, the homonuclear J-resolved experiment for half-integer quadrupolar nuclei is demonstrated to be robust with respect to the effects of first- and second-order quadrupolar coupling, dipolar coupling, and chemical shift differences. Copyright © 2014 Elsevier Inc. All rights reserved.

Effects of Second-Order Sum- and Difference-Frequency Wave Forces on the Motion Response of a Tension-Leg Platform Considering the Set-down Motion

NASA Astrophysics Data System (ADS)

Wang, Bin; Tang, Yougang; Li, Yan; Cai, Runbo

2018-04-01

This paper presents a study on the motion response of a tension-leg platform (TLP) under first- and second-order wave forces, including the mean-drift force, difference and sum-frequency forces. The second-order wave force is calculated using the full-field quadratic transfer function (QTF). The coupled effect of the horizontal motions, such as surge, sway and yaw motions, and the set-down motion are taken into consideration by the nonlinear restoring matrix. The time-domain analysis with 50-yr random sea state is performed. A comparison of the results of different case studies is made to assess the influence of second-order wave force on the motions of the platform. The analysis shows that the second-order wave force has a major impact on motions of the TLP. The second-order difference-frequency wave force has an obvious influence on the low-frequency motions of surge and sway, and also will induce a large set-down motion which is an important part of heave motion. Besides, the second-order sum-frequency force will induce a set of high-frequency motions of roll and pitch. However, little influence of second-order wave force is found on the yaw motion.

Study of self-focusing of Non Gaussian laser beam in a plasma with density variation using moment theory approach

NASA Astrophysics Data System (ADS)

Pathak, Nidhi; Kaur, Sukhdeep; Singh, Sukhmander

2018-05-01

In this paper, self-focusing/defocusing effects have been studied by taking into account the combined effect of ponder-motive and relativistic non linearity during the laser plasma interaction with density variation. The formulation is based on the numerical analysis of second order nonlinear differential equation for appropriate set of laser and plasma parameters by employing moment theory approach. We found that self-focusing increases with increasing the laser intensity and density variation. The results obtained are valuable in high harmonic generation, inertial confinement fusion and charge particle acceleration.

Frustrated magnetism and caloric effects in Mn-based antiperovskite nitrides: Ab initio theory

NASA Astrophysics Data System (ADS)

Zemen, J.; Mendive-Tapia, E.; Gercsi, Z.; Banerjee, R.; Staunton, J. B.; Sandeman, K. G.

2017-05-01

We model changes of magnetic ordering in Mn-based antiperovskite nitrides driven by biaxial lattice strain at zero and at finite temperature. We employ a noncollinear spin-polarized density functional theory to compare the response of the geometrically frustrated exchange interactions to a tetragonal symmetry breaking (the so called piezomagnetic effect) across a range of Mn3AN (A = Rh, Pd, Ag, Co, Ni, Zn, Ga, In, Sn) at zero temperature. Building on the robustness of the effect we focus on Mn3GaN and extend our study to finite temperature using the disordered local moment (DLM) first-principles electronic structure theory to model the interplay between the ordering of Mn magnetic moments and itinerant electron states. We discover a rich temperature-strain magnetic phase diagram with two previously unreported phases stabilized by strains larger than 0.75% and with transition temperatures strongly dependent on strain. We propose an elastocaloric cooling cycle crossing two of the available phase transitions to achieve simultaneously a large isothermal entropy change (due to the first-order transition) and a large adiabatic temperature change (due to the second-order transition).

The correlation of adsorption behavior between ciprofloxacin hydrochloride and the active sites of Fe-doped MCM-41

NASA Astrophysics Data System (ADS)

Wu, Ying; Tang, Yiming; Li, Laisheng; Liu, Peihong; Li, Xukai; Chen, Weirui; Xue, Ying

2018-02-01

Fe-MCM-41s with various molar ratios of silicon to iron (20, 40, 80 and 160) were prepared to investigate adsorption properties of ciprofloxacin hydrochloride (CPX) in aqueous solutions. Fe-MCM-41s were characterized by transmission electron microscope (TEM), X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), nitrogen adsorption/desorption isotherms and infrared spectroscopy (FT-IR). Effects of silicon–iron ratio, adsorbent dosage, pH and temperature were conducted to explore the adsorption mechanism of CPX on Fe-MCM-41. The results showed that the introduction of iron facilitated the absorption quantity for CPX from 20.04 to 83.33 mg g-1 at 120 min of reaction time, which was mainly attributed to surface complexation. The promotion of hydrophobic effect, electrostatic interactions and π-π electron donor–acceptor interaction also played coordinate roles in the adsorption process. The experimental kinetic data followed both the pseudo-second-order and intra-particle diffusion models, while the adsorption isotherm data fit well to Freundlich model at high temperature. Thermodynamic study showed that the adsorption was spontaneous. Under the effect of electrostatic interaction, pH of the solution strongly affected CPX adsorption. Five representative metal cations (Ca, Cu, Ni, Pb and Cd) were chosen to study the effects on CPX adsorption and their complexation. The inhibiting effect of metal cations on CPX adsorption was sequenced in the order of Cu > Ni > Pb > Cd > Ca, which followed the same order as the complexation stability constants between CPX and cations. The Fe-MCM-41 adsorbent possessed excellent reusability for 4 cycles use, suggesting a potential applicability of Fe-MCM-41 to remove CPX in water.

Wulff polyhedra derived from morse potentials and crystal habits of bcc and fcc metal particles

NASA Astrophysics Data System (ADS)

Saito, Yahachi

1981-05-01

Using the broken-bond method and the pairwise potentials of Morse type, relative surface energies were calculated to derive the Wulff polyhedra for bcc and fcc metals. When only the first and the second nearest neighbour interactions are taken into account, the resulting Wulff polyhedron is a rhombic dodecahedron truncated by {100} faces and an octahedron truncated by {100} and {100} faces for bcc and fcc metals, respectively. The truncation degrees calculated are in good agreement with those measured from smoke particles grown in an atmosphere of rarefied inactive gas. The effect of the higher order terms of interactions is simply to make the edges and corners round.

EFFECTS OF LASER RADIATION ON MATTER. LASER PLASMA: Generation of currents and propagation of plasma fronts in the case of two-pulse interaction with a target in air

NASA Astrophysics Data System (ADS)

Barkhudarov, É. M.; Gelashvili, G. V.; Gumberidze, G. G.; Taktakishvili, M. I.

1990-06-01

An investigation was made of the enhancement in the efficiency of generation of currents when a target in air was subjected to two consecutive CO2 laser radiation pulses. Preliminary interaction with a low-energy (1.5-5 J) pulse increased by more than one order of magnitude the currents generated by the second pulse and this was true in a wide range of energies of the latter pulse. The energy conversion efficiency was practically unaffected. The results were in qualitative agreement with the proposed pattern of plasma formation and propagation of shock waves near a target.

On the lattice dynamics of metallic hydrogen and other Coulomb systems

NASA Technical Reports Server (NTRS)

Beck, H.; Straus, D.

1975-01-01

Numerical results for the phonon spectra of metallic hydrogen and other Coulomb systems in cubic lattices are presented. In second order in the electron-ion interaction, the behavior of the dielectric function of the interacting electron gas for arguments around the seond Fermi harmonic leads to drastic Kohn anomalies and even to imaginary phonon frequencies. Third-order band-structure corrections are also calculated. Properties of self-consistent phonons and the validity of the adiabatic approximation are discussed.

An extended N-H bond, driven by a conserved second-order interaction, orients the flavin N5 orbital in cholesterol oxidase

NASA Astrophysics Data System (ADS)

Golden, Emily; Yu, Li-Juan; Meilleur, Flora; Blakeley, Matthew P.; Duff, Anthony P.; Karton, Amir; Vrielink, Alice

2017-01-01

The protein microenvironment surrounding the flavin cofactor in flavoenzymes is key to the efficiency and diversity of reactions catalysed by this class of enzymes. X-ray diffraction structures of oxidoreductase flavoenzymes have revealed recurrent features which facilitate catalysis, such as a hydrogen bond between a main chain nitrogen atom and the flavin redox center (N5). A neutron diffraction study of cholesterol oxidase has revealed an unusual elongated main chain nitrogen to hydrogen bond distance positioning the hydrogen atom towards the flavin N5 reactive center. Investigation of the structural features which could cause such an unusual occurrence revealed a positively charged lysine side chain, conserved in other flavin mediated oxidoreductases, in a second shell away from the FAD cofactor acting to polarize the peptide bond through interaction with the carbonyl oxygen atom. Double-hybrid density functional theory calculations confirm that this electrostatic arrangement affects the N-H bond length in the region of the flavin reactive center. We propose a novel second-order partial-charge interaction network which enables the correct orientation of the hydride receiving orbital of N5. The implications of these observations for flavin mediated redox chemistry are discussed.

Variations in backward masking with different masking stimuli: II. The effects of spatially quantised masks in the light of local contour interaction, interchannel inhibition, perceptual retouch, and substitution theories.

PubMed

Bachmann, Talis; Luiga, Iiris; Põder, Endel

2005-01-01

In part I we showed that with spatially non-overlapping targets and masks both local metacontrast-like interactions and attentional processes are involved in backward masking. In this second part we extend the strategy of varying the contents of masks to pattern masking where targets and masks overlap in space, in order to compare different masking theories. Images of human faces were backward-masked by three types of spatially quantised masks (the same faces as targets, faces different from targets, and Gaussian noise with power spectra typical for faces). Configural characteristics, rather than the spectral content of the mask, predicted the extent of masking at relatively long stimulus onset asynchronies (SOAs). This poses difficulties for the theory of transient-on-sustained inhibition as the principal mechanism of masking and also for local contour interaction being a decisive factor in pattern masking. The scale of quantisation had no effect on the masking capacity of noise masks and a strong effect on the capacity of different-face masks. Also, the decrease of configural masking with an increase in the coarseness of the quantisation of the mask highlights ambiguities inherent in the re-entrance-based substitution theory of masking. Different masking theories cannot solve the problems of masking separately. They should be combined in order to create a complex, yet comprehensible mode of interaction for the different mechanisms involved in visual backward masking.

Reputation Effects in Public and Private Interactions

PubMed Central

Ohtsuki, Hisashi; Iwasa, Yoh; Nowak, Martin A.

2015-01-01

We study the evolution of cooperation in a model of indirect reciprocity where people interact in public and private situations. Public interactions have a high chance to be observed by others and always affect reputation. Private interactions have a lower chance to be observed and only occasionally affect reputation. We explore all second order social norms and study conditions for evolutionary stability of action rules. We observe the competition between “honest” and “hypocritical” strategies. The former cooperate both in public and in private. The later cooperate in public, where many others are watching, but try to get away with defection in private situations. The hypocritical idea is that in private situations it does not pay-off to cooperate, because there is a good chance that nobody will notice it. We find simple and intuitive conditions for the evolution of honest strategies. PMID:26606239

Effect of a myosin regulatory light chain mutation K104E on actin-myosin interactions.

PubMed

Duggal, D; Nagwekar, J; Rich, R; Huang, W; Midde, K; Fudala, R; Das, H; Gryczynski, I; Szczesna-Cordary, D; Borejdo, J

2015-05-15

Familial hypertrophic cardiomyopathy (FHC) is the most common cause of sudden cardiac death in young individuals. Molecular mechanisms underlying this disorder are largely unknown; this study aims at revealing how disruptions in actin-myosin interactions can play a role in this disorder. Cross-bridge (XB) kinetics and the degree of order were examined in contracting myofibrils from the ex vivo left ventricles of transgenic (Tg) mice expressing FHC regulatory light chain (RLC) mutation K104E. Because the degree of order and the kinetics are best studied when an individual XB makes a significant contribution to the overall signal, the number of observed XBs in an ex vivo ventricle was minimized to ∼20. Autofluorescence and photobleaching were minimized by labeling the myosin lever arm with a relatively long-lived red-emitting dye containing a chromophore system encapsulated in a cyclic macromolecule. Mutated XBs were significantly better ordered during steady-state contraction and during rigor, but the mutation had no effect on the degree of order in relaxed myofibrils. The K104E mutation increased the rate of XB binding to thin filaments and the rate of execution of the power stroke. The stopped-flow experiments revealed a significantly faster observed dissociation rate in Tg-K104E vs. Tg-wild-type (WT) myosin and a smaller second-order ATP-binding rate for the K104E compared with WT myosin. Collectively, our data indicate that the mutation-induced changes in the interaction of myosin with actin during the contraction-relaxation cycle may contribute to altered contractility and the development of FHC. Copyright © 2015 the American Physiological Society.

Guava (Psidium guajava) leaf powder: novel adsorbent for removal of methylene blue from aqueous solutions.

PubMed

Ponnusami, V; Vikram, S; Srivastava, S N

2008-03-21

Batch sorption experiments were carried out using a novel adsorbent, guava leaf powder (GLP), for the removal of methylene blue (MB) from aqueous solutions. Potential of GLP for adsorption of MB from aqueous solution was found to be excellent. Effects of process parameters pH, adsorbent dosage, concentration, particle size and temperature were studied. Temperature-concentration interaction effect on dye uptake was studied and a quadratic model was proposed to predict dye uptake in terms of concentration, time and temperature. The model conforms closely to the experimental data. The model was used to find optimum temperature and concentration that result in maximum dye uptake. Langmuir model represent the experimental data well. Maximum dye uptake was found to be 295mg/g, indicating that GLP can be used as an excellent low-cost adsorbent. Pseudo-first-order, pseudo-second order and intraparticle diffusion models were tested. From experimental data it was found that adsorption of MB onto GLP follow pseudo second order kinetics. External diffusion and intraparticle diffusion play roles in adsorption process. Free energy of adsorption (DeltaG degrees ), enthalpy change (DeltaH degrees ) and entropy change (DeltaS degrees ) were calculated to predict the nature of adsorption. Adsorption in packed bed was also evaluated.

Impact of second-order piezoelectricity on electronic and optical properties of c-plane InxGa1-xN quantum dots: Consequences for long wavelength emitters

NASA Astrophysics Data System (ADS)

Patra, Saroj Kanta; Schulz, Stefan

2017-09-01

In this work, we present a detailed analysis of the second-order piezoelectric effect in c-plane InxGa1-xN/GaN quantum dots and its consequences for electronic and optical properties of these systems. Special attention is paid to the impact of increasing In content x on the results. We find that in general the second-order piezoelectric effect leads to an increase in the electrostatic built-in field. Furthermore, our results show that for an In content ≥30%, this increase in the built-in field has a significant effect on the emission wavelength and the radiative lifetimes. For instance, at 40% In, the radiative lifetime is more than doubled when taking second-order piezoelectricity into account. Overall, our calculations reveal that when designing and describing the electronic and optical properties of c-plane InxGa1-xN/GaN quantum dot based light emitters with high In contents, second-order piezoelectric effects cannot be neglected.

On the dimensionally correct kinetic theory of turbulence for parallel propagation

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

Gaelzer, R., E-mail: rudi.gaelzer@ufrgs.br, E-mail: yoonp@umd.edu, E-mail: 007gasun@khu.ac.kr, E-mail: luiz.ziebell@ufrgs.br; Ziebell, L. F., E-mail: rudi.gaelzer@ufrgs.br, E-mail: yoonp@umd.edu, E-mail: 007gasun@khu.ac.kr, E-mail: luiz.ziebell@ufrgs.br; Yoon, P. H., E-mail: rudi.gaelzer@ufrgs.br, E-mail: yoonp@umd.edu, E-mail: 007gasun@khu.ac.kr, E-mail: luiz.ziebell@ufrgs.br

2015-03-15

Yoon and Fang [Phys. Plasmas 15, 122312 (2008)] formulated a second-order nonlinear kinetic theory that describes the turbulence propagating in directions parallel/anti-parallel to the ambient magnetic field. Their theory also includes discrete-particle effects, or the effects due to spontaneously emitted thermal fluctuations. However, terms associated with the spontaneous fluctuations in particle and wave kinetic equations in their theory contain proper dimensionality only for an artificial one-dimensional situation. The present paper extends the analysis and re-derives the dimensionally correct kinetic equations for three-dimensional case. The new formalism properly describes the effects of spontaneous fluctuations emitted in three-dimensional space, while the collectivelymore » emitted turbulence propagates predominantly in directions parallel/anti-parallel to the ambient magnetic field. As a first step, the present investigation focuses on linear wave-particle interaction terms only. A subsequent paper will include the dimensionally correct nonlinear wave-particle interaction terms.« less

The Relationship between WTC and Oral Proficiency Measurements in the Study Abroad Context

ERIC Educational Resources Information Center

Robson, Graham G.

2015-01-01

Theories of second language acquisition such as the Interaction Hypothesis (Long, 1996) and Pushed Output Hypothesis (Swain, 1995) emphasize that learners must actually communicate in order to bring about the conditions for language acquisition. Learners who are more willing to communicate may create more opportunities for interaction, and thereby…

Interacting hadron resonance gas model in the K -matrix formalism

NASA Astrophysics Data System (ADS)

Dash, Ashutosh; Samanta, Subhasis; Mohanty, Bedangadas

2018-05-01

An extension of hadron resonance gas (HRG) model is constructed to include interactions using relativistic virial expansion of partition function. The noninteracting part of the expansion contains all the stable baryons and mesons and the interacting part contains all the higher mass resonances which decay into two stable hadrons. The virial coefficients are related to the phase shifts which are calculated using K -matrix formalism in the present work. We have calculated various thermodynamics quantities like pressure, energy density, and entropy density of the system. A comparison of thermodynamic quantities with noninteracting HRG model, calculated using the same number of hadrons, shows that the results of the above formalism are larger. A good agreement between equation of state calculated in K -matrix formalism and lattice QCD simulations is observed. Specifically, the lattice QCD calculated interaction measure is well described in our formalism. We have also calculated second-order fluctuations and correlations of conserved charges in K -matrix formalism. We observe a good agreement of second-order fluctuations and baryon-strangeness correlation with lattice data below the crossover temperature.

Is the straddle effect in contrast perception limited to second-order spatial vision?

PubMed Central

Graham, Norma V.; Wolfson, S. Sabina

2018-01-01

Previous work on the straddle effect in contrast perception (Foley, 2011; Graham & Wolfson, 2007; Wolfson & Graham, 2007, 2009) has used visual patterns and observer tasks of the type known as spatially second-order. After adaptation of about 1 s to a grid of Gabor patches all at one contrast, a second-order test pattern composed of two different test contrasts can be easy or difficult to perceive correctly. When the two test contrasts are both a bit less (or both a bit greater) than the adapt contrast, observers perform very well. However, when the two test contrasts straddle the adapt contrast (i.e., one of the test contrasts is greater than the adapt contrast and the other is less), performance drops dramatically. To explain this drop in performance—the straddle effect—we have suggested a contrast-comparison process. We began to wonder: Are second-order patterns necessary for the straddle effect? Here we show that the answer is “no”. We demonstrate the straddle effect using spatially first-order visual patterns and several different observer tasks. We also see the effect of contrast normalization using first-order visual patterns here, analogous to our prior findings with second-order visual patterns. We did find one difference between first- and second-order tasks: Performance in the first-order tasks was slightly lower. This slightly lower performance may be due to slightly greater memory load. For many visual scenes, the important quantity in human contrast processing may not be monotonic with physical contrast but may be something more like the unsigned difference between current contrast and recent average contrast. PMID:29904790

Promoting toddlers' vegetable consumption through interactive reading and puppetry.

PubMed

de Droog, Simone M; van Nee, Roselinde; Govers, Mieke; Buijzen, Moniek

2017-09-01

Picture books with characters that promote healthy eating are increasingly being used to make this behavior more attractive. The first aim of this study was to investigate whether the effect of vegetable-promoting picture books on toddlers' vegetable consumption differed according to the reading style and the use of a hand puppet during reading. The second aim was to investigate whether these effects were mediated by toddlers' narrative involvement and character imitation. In a 2 (reading style: interactive vs. passive) x 2 (puppet use: with vs. without puppet) between-subjects design, 163 toddlers (2-3 years) were randomly assigned to one of the four reading conditions. The story was about a rabbit that loves to eat carrots. After the fourth reading day, the eating task was conducted in which children could eat freely from four different snacks, including carrots. The main finding was that interactive reading produced the greatest carrot consumption. The explanation for this effect was that interactive reading stimulated toddlers to imitate poses of the book characters, even more when interactive reading was supported by the use of a hand puppet. The findings underline that young children should be actively involved with health interventions in order for them to be effective. Copyright © 2017 Elsevier Ltd. All rights reserved.

Effect of added mass on the interaction of bubbles in a low-Reynolds-number shear flow.

PubMed

Lavrenteva, Olga; Prakash, Jai; Nir, Avinoam

2016-02-01

Equal size air bubbles that are entrapped by a Taylor vortex of the secondary flow in a Couette device, thereby defying buoyancy, slowly form a stable ordered ring with equal separation distances between all neighbors. We present two models of the process dynamics based on force balance on a bubble in the presence of other bubbles positioned on the same streamline in a simple shear flow. The forces taken into account are the viscous resistance, the added mass force, and the inertia-induced repulsing force between two bubbles in a low-Reynolds-number shear flow obtained in Prakash et al. [J. Prakash et al., Phys. Rev. E 87, 043002 (2013)]. The first model of the process assumes that each bubble interacts solely with its nearest neighbors. The second model takes into account pairwise interactions among all the bubbles in the ring. The performed dynamic simulations were compared to the experimental results reported in Prakash et al. [J. Prakash et al., Phys. Rev. E 87, 043002 (2013)] and to the results of quasistationary models (ignoring the added mass effect) suggested in that paper. It is demonstrated that taking into account the effect of added mass, the models describe the major effect of the bubbles' ordering, provide good estimation of the relaxation time, and also predict nonmonotonic behavior of the separation distance between the bubbles, which exhibit over- and undershooting of equilibrium separations. The latter effects were observed in experiments, but are not predicted by the quasistationary models.

Collaborative Enquiry through the Tabletop for Second/Foreign Language Learners

ERIC Educational Resources Information Center

Lin, Mei; Preston, Anne; Kharrufa, Ahmed; Kong, Zhuoran

2014-01-01

Interactional communicative competence and higher-order thinking have been well documented as two of the biggest challenges for second/foreign language learners (EFL learners). This paper evaluates the use of digital tabletops as tools for problem-solving tasks in groups. The evaluation is based on a preliminary study of an application of the use…

Second Language Learners' Divergence from Target Language Pragmatic Norms

ERIC Educational Resources Information Center

Gomez-Laich, Maria Pia

2016-01-01

Pragmatic competence is an indispensable aspect of language ability in order for second and foreign language (L2/FL) learners to understand and be understood in their interactions with both native and nonnative speakers of the target language. Without a proper understanding of the pragmatic rules in the target language, learners may run the risk…

Acoustic streaming: an arbitrary Lagrangian-Eulerian perspective.

PubMed

Nama, Nitesh; Huang, Tony Jun; Costanzo, Francesco

2017-08-25

We analyse acoustic streaming flows using an arbitrary Lagrangian Eulerian (ALE) perspective. The formulation stems from an explicit separation of time scales resulting in two subproblems: a first-order problem, formulated in terms of the fluid displacement at the fast scale, and a second-order problem, formulated in terms of the Lagrangian flow velocity at the slow time scale. Following a rigorous time-averaging procedure, the second-order problem is shown to be intrinsically steady, and with exact boundary conditions at the oscillating walls. Also, as the second-order problem is solved directly for the Lagrangian velocity, the formulation does not need to employ the notion of Stokes drift, or any associated post-processing, thus facilitating a direct comparison with experiments. Because the first-order problem is formulated in terms of the displacement field, our formulation is directly applicable to more complex fluid-structure interaction problems in microacoustofluidic devices. After the formulation's exposition, we present numerical results that illustrate the advantages of the formulation with respect to current approaches.

Acoustic streaming: an arbitrary Lagrangian–Eulerian perspective

PubMed Central

Nama, Nitesh; Huang, Tony Jun; Costanzo, Francesco

2017-01-01

We analyse acoustic streaming flows using an arbitrary Lagrangian Eulerian (ALE) perspective. The formulation stems from an explicit separation of time scales resulting in two subproblems: a first-order problem, formulated in terms of the fluid displacement at the fast scale, and a second-order problem, formulated in terms of the Lagrangian flow velocity at the slow time scale. Following a rigorous time-averaging procedure, the second-order problem is shown to be intrinsically steady, and with exact boundary conditions at the oscillating walls. Also, as the second-order problem is solved directly for the Lagrangian velocity, the formulation does not need to employ the notion of Stokes drift, or any associated post-processing, thus facilitating a direct comparison with experiments. Because the first-order problem is formulated in terms of the displacement field, our formulation is directly applicable to more complex fluid–structure interaction problems in microacoustofluidic devices. After the formulation’s exposition, we present numerical results that illustrate the advantages of the formulation with respect to current approaches. PMID:29051631

On the thermodynamics of the Swift-Hohenberg theory

NASA Astrophysics Data System (ADS)

Espath, L. F. R.; Sarmiento, A. F.; Dalcin, L.; Calo, V. M.

2017-11-01

We present the microbalance including the microforces, the first- and second-order microstresses for the Swift-Hohenberg equation concomitantly with their constitutive equations, which are consistent with the free-energy imbalance. We provide an explicit form for the microstress structure for a free-energy functional endowed with second-order spatial derivatives. Additionally, we generalize the Swift-Hohenberg theory via a proper constitutive process. Finally, we present one highly resolved three-dimensional numerical simulation to demonstrate the particular form of the resulting microstresses and their interactions in the evolution of the Swift-Hohenberg equation.

Second-harmonic generation in shear wave beams with different polarizations

NASA Astrophysics Data System (ADS)

Spratt, Kyle S.; Ilinskii, Yurii A.; Zabolotskaya, Evgenia A.; Hamilton, Mark F.

2015-10-01

A coupled pair of nonlinear parabolic equations was derived by Zabolotskaya [1] that model the transverse components of the particle motion in a collimated shear wave beam propagating in an isotropic elastic solid. Like the KZK equation, the parabolic equation for shear wave beams accounts consistently for the leading order effects of diffraction, viscosity and nonlinearity. The nonlinearity includes a cubic nonlinear term that is equivalent to that present in plane shear waves, as well as a quadratic nonlinear term that is unique to diffracting beams. The work by Wochner et al. [2] considered shear wave beams with translational polarizations (linear, circular and elliptical), wherein second-order nonlinear effects vanish and the leading order nonlinear effect is third-harmonic generation by the cubic nonlinearity. The purpose of the current work is to investigate the quadratic nonlinear term present in the parabolic equation for shear wave beams by considering second-harmonic generation in Gaussian beams as a second-order nonlinear effect using standard perturbation theory. In order for second-order nonlinear effects to be present, a broader class of source polarizations must be considered that includes not only the familiar translational polarizations, but also polarizations accounting for stretching, shearing and rotation of the source plane. It is found that the polarization of the second harmonic generated by the quadratic nonlinearity is not necessarily the same as the polarization of the source-frequency beam, and we are able to derive a general analytic solution for second-harmonic generation from a Gaussian source condition that gives explicitly the relationship between the polarization of the source-frequency beam and the polarization of the second harmonic.

Entanglement of polar symmetric top molecules as candidate qubits.

PubMed

Wei, Qi; Kais, Sabre; Friedrich, Bretislav; Herschbach, Dudley

2011-10-21

Proposals for quantum computing using rotational states of polar molecules as qubits have previously considered only diatomic molecules. For these the Stark effect is second-order, so a sizable external electric field is required to produce the requisite dipole moments in the laboratory frame. Here we consider use of polar symmetric top molecules. These offer advantages resulting from a first-order Stark effect, which renders the effective dipole moments nearly independent of the field strength. That permits use of much lower external field strengths for addressing sites. Moreover, for a particular choice of qubits, the electric dipole interactions become isomorphous with NMR systems for which many techniques enhancing logic gate operations have been developed. Also inviting is the wider chemical scope, since many symmetric top organic molecules provide options for auxiliary storage qubits in spin and hyperfine structure or in internal rotation states. © 2011 American Institute of Physics

Observed galaxy number counts on the lightcone up to second order: I. Main result

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

Bertacca, Daniele; Maartens, Roy; Clarkson, Chris, E-mail: daniele.bertacca@gmail.com, E-mail: roy.maartens@gmail.com, E-mail: chris.clarkson@gmail.com

2014-09-01

We present the galaxy number overdensity up to second order in redshift space on cosmological scales for a concordance model. The result contains all general relativistic effects up to second order that arise from observing on the past light cone, including all redshift effects, lensing distortions from convergence and shear, and contributions from velocities, Sachs-Wolfe, integrated SW and time-delay terms. This result will be important for accurate calculation of the bias on estimates of non-Gaussianity and on precision parameter estimates, introduced by nonlinear projection effects.

Experimental characterization of a quantum many-body system via higher-order correlations.

PubMed

Schweigler, Thomas; Kasper, Valentin; Erne, Sebastian; Mazets, Igor; Rauer, Bernhard; Cataldini, Federica; Langen, Tim; Gasenzer, Thomas; Berges, Jürgen; Schmiedmayer, Jörg

2017-05-17

Quantum systems can be characterized by their correlations. Higher-order (larger than second order) correlations, and the ways in which they can be decomposed into correlations of lower order, provide important information about the system, its structure, its interactions and its complexity. The measurement of such correlation functions is therefore an essential tool for reading, verifying and characterizing quantum simulations. Although higher-order correlation functions are frequently used in theoretical calculations, so far mainly correlations up to second order have been studied experimentally. Here we study a pair of tunnel-coupled one-dimensional atomic superfluids and characterize the corresponding quantum many-body problem by measuring correlation functions. We extract phase correlation functions up to tenth order from interference patterns and analyse whether, and under what conditions, these functions factorize into correlations of lower order. This analysis characterizes the essential features of our system, the relevant quasiparticles, their interactions and topologically distinct vacua. From our data we conclude that in thermal equilibrium our system can be seen as a quantum simulator of the sine-Gordon model, relevant for diverse disciplines ranging from particle physics to condensed matter. The measurement and evaluation of higher-order correlation functions can easily be generalized to other systems and to study correlations of any other observable such as density, spin and magnetization. It therefore represents a general method for analysing quantum many-body systems from experimental data.

Interaction between blood and solid particles propagating through a capillary with slip effects.

PubMed

Zeeshan, A; Fatima, A; Khalid, F; Bhatti, M M

2018-04-18

This article describes the interaction between solid particles and blood propagating through a capillary. A slip condition is considered on the walls of the capillary. The rheological features of the blood are discussed by considering as a two-phase Newtonian fluid model, i.e., the suspension of cells in plasma. A perturbation method is successfully applied to obtain the series solution of the governing coupled differential equations. The series solution for both fluid and particle phase are presented up to second order approximation. The expressions for the velocity and pressure distributions under slip effects are determined within a tube. Furthermore, the current results are beneficial to understand the rheological features of blood which will be helpful to interpret and analyze more complex blood flow models. Copyright © 2018 Elsevier Inc. All rights reserved.

Random crystal field effect on the magnetic and hysteresis behaviors of a spin-1 cylindrical nanowire

NASA Astrophysics Data System (ADS)

Zaim, N.; Zaim, A.; Kerouad, M.

2017-02-01

In this work, the magnetic behavior of the cylindrical nanowire, consisting of a ferromagnetic core of spin-1 atoms surrounded by a ferromagnetic shell of spin-1 atoms is studied in the presence of a random crystal field interaction. Based on Metropolis algorithm, the Monte Carlo simulation has been used to investigate the effects of the concentration of the random crystal field p, the crystal field D and the shell exchange interaction Js on the phase diagrams and the hysteresis behavior of the system. Some characteristic behaviors have been found, such as the first and second-order phase transitions joined by tricritical point for appropriate values of the system parameters, triple and isolated critical points can be also found. Depending on the Hamiltonian parameters, single, double and para hysteresis regions are explicitly determined.

Multireference second order perturbation theory with a simplified treatment of dynamical correlation.

PubMed

Xu, Enhua; Zhao, Dongbo; Li, Shuhua

2015-10-13

A multireference second order perturbation theory based on a complete active space configuration interaction (CASCI) function or density matrix renormalized group (DMRG) function has been proposed. This method may be considered as an approximation to the CAS/A approach with the same reference, in which the dynamical correlation is simplified with blocked correlated second order perturbation theory based on the generalized valence bond (GVB) reference (GVB-BCPT2). This method, denoted as CASCI-BCPT2/GVB or DMRG-BCPT2/GVB, is size consistent and has a similar computational cost as the conventional second order perturbation theory (MP2). We have applied it to investigate a number of problems of chemical interest. These problems include bond-breaking potential energy surfaces in four molecules, the spectroscopic constants of six diatomic molecules, the reaction barrier for the automerization of cyclobutadiene, and the energy difference between the monocyclic and bicyclic forms of 2,6-pyridyne. Our test applications demonstrate that CASCI-BCPT2/GVB can provide comparable results with CASPT2 (second order perturbation theory based on the complete active space self-consistent-field wave function) for systems under study. Furthermore, the DMRG-BCPT2/GVB method is applicable to treat strongly correlated systems with large active spaces, which are beyond the capability of CASPT2.

Hope and Hopelessness: The Role of Hope in Buffering the Impact of Hopelessness on Suicidal Ideation.

PubMed

Huen, Jenny M Y; Ip, Brian Y T; Ho, Samuel M Y; Yip, Paul S F

2015-01-01

The present study investigated whether hope and hopelessness are better conceptualized as a single construct of bipolar spectrum or two distinct constructs and whether hope can moderate the relationship between hopelessness and suicidal ideation. Hope, hopelessness, and suicidal ideation were measured in a community sample of 2106 participants through a population-based household survey. Confirmatory factor analyses showed that a measurement model with separate, correlated second-order factors of hope and hopelessness provided a good fit to the data and was significantly better than that of the model collapsing hope and hopelessness into a single second-order factor. Negative binomial regression showed that hope and hopelessness interacted such that the effect of hopelessness on suicidal ideation was lower in individuals with higher hope than individuals with lower hope. Hope and hopelessness are two distinct but correlated constructs. Hope can act as a resilience factor that buffers the impact of hopelessness on suicidal ideation. Inducing hope in people may be a promising avenue for suicide prevention.

Statistical analysis and isotherm study of uranium biosorption by Padina sp. algae biomass.

PubMed

Khani, Mohammad Hassan

2011-06-01

The application of response surface methodology is presented for optimizing the removal of U ions from aqueous solutions using Padina sp., a brown marine algal biomass. Box-Wilson central composite design was employed to assess individual and interactive effects of the four main parameters (pH and initial uranium concentration in solutions, contact time and temperature) on uranium uptake. Response surface analysis showed that the data were adequately fitted to second-order polynomial model. Analysis of variance showed a high coefficient of determination value (R (2)=0.9746) and satisfactory second-order regression model was derived. The optimum pH and initial uranium concentration in solutions, contact time and temperature were found to be 4.07, 778.48 mg/l, 74.31 min, and 37.47°C, respectively. Maximized uranium uptake was predicted and experimentally validated. The equilibrium data for biosorption of U onto the Padina sp. were well represented by the Langmuir isotherm, giving maximum monolayer adsorption capacity as high as 376.73 mg/g.

Grid Convergence of High Order Methods for Multiscale Complex Unsteady Viscous Compressible Flows

NASA Technical Reports Server (NTRS)

Sjoegreen, B.; Yee, H. C.

2001-01-01

Grid convergence of several high order methods for the computation of rapidly developing complex unsteady viscous compressible flows with a wide range of physical scales is studied. The recently developed adaptive numerical dissipation control high order methods referred to as the ACM and wavelet filter schemes are compared with a fifth-order weighted ENO (WENO) scheme. The two 2-D compressible full Navier-Stokes models considered do not possess known analytical and experimental data. Fine grid solutions from a standard second-order TVD scheme and a MUSCL scheme with limiters are used as reference solutions. The first model is a 2-D viscous analogue of a shock tube problem which involves complex shock/shear/boundary-layer interactions. The second model is a supersonic reactive flow concerning fuel breakup. The fuel mixing involves circular hydrogen bubbles in air interacting with a planar moving shock wave. Both models contain fine scale structures and are stiff in the sense that even though the unsteadiness of the flows are rapidly developing, extreme grid refinement and time step restrictions are needed to resolve all the flow scales as well as the chemical reaction scales.

Breathers and rogue waves in a Heisenberg ferromagnetic spin chain or an alpha helical protein

NASA Astrophysics Data System (ADS)

Yang, Jin-Wei; Gao, Yi-Tian; Su, Chuan-Qi; Wang, Qi-Min; Lan, Zhong-Zhou

2017-07-01

In this paper, a fourth-order variable-coefficient nonlinear Schrödinger equation for a one-dimensional continuum anisotropic Heisenberg ferromagnetic spin chain or an alpha helical protein has been investigated. Breathers and rogue waves are constructed via the Darboux transformation and generalized Darboux transformation, respectively. Results of the breathers and rogue waves are presented: (1) The first- and second-order Akhmediev breathers and Kuznetsov-Ma solitons are presented with different values of variable coefficients which are related to the energy transfer or higher-order excitations and interactions in the helical protein, or related to the spin excitations resulting from the lowest order continuum approximation and octupole-dipole interaction in a Heisenberg ferromagnetic spin chain, and the nonlinear periodic breathers resulting from the Akhmediev breathers are studied as well; (2) For the first- and second-order rogue waves, we find that they can be split into many similar components when the variable coefficients are polynomial functions of time; (3) Rogue waves can also be split when the variable coefficients are hyperbolic secant functions of time, but the profile of each component in such a case is different.

A novel second-order standard addition analytical method based on data processing with multidimensional partial least-squares and residual bilinearization.

PubMed

Lozano, Valeria A; Ibañez, Gabriela A; Olivieri, Alejandro C

2009-10-05

In the presence of analyte-background interactions and a significant background signal, both second-order multivariate calibration and standard addition are required for successful analyte quantitation achieving the second-order advantage. This report discusses a modified second-order standard addition method, in which the test data matrix is subtracted from the standard addition matrices, and quantitation proceeds via the classical external calibration procedure. It is shown that this novel data processing method allows one to apply not only parallel factor analysis (PARAFAC) and multivariate curve resolution-alternating least-squares (MCR-ALS), but also the recently introduced and more flexible partial least-squares (PLS) models coupled to residual bilinearization (RBL). In particular, the multidimensional variant N-PLS/RBL is shown to produce the best analytical results. The comparison is carried out with the aid of a set of simulated data, as well as two experimental data sets: one aimed at the determination of salicylate in human serum in the presence of naproxen as an additional interferent, and the second one devoted to the analysis of danofloxacin in human serum in the presence of salicylate.

A Brownian dynamics program for the simulation of linear and circular DNA and other wormlike chain polyelectrolytes.

PubMed Central

Klenin, K; Merlitz, H; Langowski, J

1998-01-01

For the interpretation of solution structural and dynamic data of linear and circular DNA molecules in the kb range, and for the prediction of the effect of local structural changes on the global conformation of such DNAs, we have developed an efficient and easy way to set up a program based on a second-order explicit Brownian dynamics algorithm. The DNA is modeled by a chain of rigid segments interacting through harmonic spring potentials for bending, torsion, and stretching. The electrostatics are handled using precalculated energy tables for the interactions between DNA segments as a function of relative orientation and distance. Hydrodynamic interactions are treated using the Rotne-Prager tensor. While maintaining acceptable precision, the simulation can be accelerated by recalculating this tensor only once in a certain number of steps. PMID:9533691

Modeling of thin-walled structures interacting with acoustic media as constrained two-dimensional continua

NASA Astrophysics Data System (ADS)

Rabinskiy, L. N.; Zhavoronok, S. I.

2018-04-01

The transient interaction of acoustic media and elastic shells is considered on the basis of the transition function approach. The three-dimensional hyperbolic initial boundary-value problem is reduced to a two-dimensional problem of shell theory with integral operators approximating the acoustic medium effect on the shell dynamics. The kernels of these integral operators are determined by the elementary solution of the problem of acoustic waves diffraction at a rigid obstacle with the same boundary shape as the wetted shell surface. The closed-form elementary solution for arbitrary convex obstacles can be obtained at the initial interaction stages on the background of the so-called “thin layer hypothesis”. Thus, the shell–wave interaction model defined by integro-differential dynamic equations with analytically determined kernels of integral operators becomes hence two-dimensional but nonlocal in time. On the other hand, the initial interaction stage results in localized dynamic loadings and consequently in complex strain and stress states that require higher-order shell theories. Here the modified theory of I.N.Vekua–A.A.Amosov-type is formulated in terms of analytical continuum dynamics. The shell model is constructed on a two-dimensional manifold within a set of field variables, Lagrangian density, and constraint equations following from the boundary conditions “shifted” from the shell faces to its base surface. Such an approach allows one to construct consistent low-order shell models within a unified formal hierarchy. The equations of the N th-order shell theory are singularly perturbed and contain second-order partial derivatives with respect to time and surface coordinates whereas the numerical integration of systems of first-order equations is more efficient. Such systems can be obtained as Hamilton–de Donder–Weyl-type equations for the Lagrangian dynamical system. The Hamiltonian formulation of the elementary N th-order shell theory is here briefly described.

Influence of humic acids of different origins on oxidation of phenol and chlorophenols by permanganate.

PubMed

He, Di; Guan, Xiaohong; Ma, Jun; Yang, Xue; Cui, Chongwei

2010-10-15

The influences of humic acids (HAs) of different origins, including two commercial HAs, three soil HAs and one aquatic HA, on phenols oxidation by permanganate were studied. The apparent second-order rate constants of 2-chlorophenol (2-CP)/phenol oxidation by permanganate in the presence of HAs at pH 7 followed the order of commercial HA (Shanghai)>soil HAs>commercial HA (Fluka)>aquatic HA. Moreover, the commercial HA (Shanghai) could accelerate the oxidation of different chlorophenols (CP) significantly under neutral condition. The FTIR analysis demonstrated greater content of CC moieties and less amount of carboxylate, aliphatic groups and polysaccharide-like substances in soil HAs than in aqueous HA, suggesting that the increase of aromaticity in HA was beneficial to the oxidation of phenols by permanganate. The apparent second-order rate constants of 2-CP/phenol oxidation by permanganate in the presence of HAs correlated well with specific visible absorption (SVA) at 665 nm of HAs. High positive correlation coefficients (R(2)>0.75) implied that pi-electrons of HA strongly influenced the reactivity of 2-CP/phenol towards permanganate oxidation, which agreed well with positive correlation between Fluorescence Regional Integration (FRI) and the apparent second-order rate constants. The pi-pi interaction between HAs and phenols, the steric hindrance effect and the dissociation of phenols may affect the oxidation of phenols by permanganate in the presence of HA at pH=7.0. 2010 Elsevier B.V. All rights reserved.

Design of algorithms for a dispersive hyperbolic problem

NASA Technical Reports Server (NTRS)

Roe, Philip L.; Arora, Mohit

1991-01-01

In order to develop numerical schemes for stiff problems, a model of relaxing heat flow is studied. To isolate those errors unavoidably associated with discretization, a method of characteristics is developed, containing three free parameters depending on the stiffness ratio. It is shown that such 'decoupled' schemes do not take into account the interaction between the wave families, and hence result in incorrect wavespeeds. Schemes can differ by up to two orders of magnitude in their rms errors, even while maintaining second-order accuracy. 'Coupled' schemes which account for the interactions are developed to obtain two additional free parameters. Numerical results are given for several decoupled and coupled schemes.

Weed-biocontrol insects reduce native-plant recruitment through second-order apparent competition.

PubMed

Pearson, Dean E; Callaway, Ragan M

2008-09-01

Small-mammal seed predation is an important force structuring native-plant communities that may also influence exotic-plant invasions. In the intermountain West, deer mice (Peromyscus maniculatus) are prominent predators of native-plant seeds, but they avoid consuming seeds of certain widespread invasives like spotted knapweed (Centaurea maculosa). These mice also consume the biological-control insects Urophora spp. introduced to control C. maculosa, and this food resource substantially increases deer mouse populations. Thus, mice may play an important role in the invasion and management of C. maculosa through food-web interactions. We examined deer mouse seed predation and its effects on seedling emergence and establishment of a dominant native grass, Pseudoroegneria spicata, and forb, Balsamorhiza sagittata, in C. maculosa-invaded grasslands that were treated with herbicide to suppress C. maculosa or left untreated as controls. Deer mice readily took seeds of both native plants but removed 2-20 times more of the larger B. sagittata seeds than the smaller P. spicata seeds. Seed predation reduced emergence and establishment of both species but had greater impacts on B. sagittata. The intensity of seed predation corresponded with annual and seasonal changes in deer mouse abundance, suggesting that abundance largely determined mouse impacts on native-plant seeds. Accordingly, herbicide treatments that reduced mouse abundance by suppressing C. maculosa and its associated biocontrol food subsidies to mice also reduced seed predation and decreased the impact of deer mice on B. sagittata establishment. These results provide evidence that Urophora biocontrol agents may exacerbate the negative effects of C. maculosa on native plants through a form of second-order apparent competition-a biocontrol indirect effect that has not been previously documented. Herbicide suppressed C. maculosa and Urophora, reducing mouse populations and moderating seed predation on native plants, but the herbicide's direct negative effects on native forb seedlings overwhelmed the indirect positive effect of reducing deer mouse seed predation. By manipulating this four-level food chain, we illustrate that host-specific biological control agents may impact nontarget plant species through food-web interactions, and herbicides may influence management outcomes through indirect trophic interactions in addition to their direct effects on plants.

Tricriticality of the Blume-Emery-Griffiths model in thin films of stacked triangular lattices

NASA Astrophysics Data System (ADS)

El Hog, Sahbi; Diep, H. T.

2016-03-01

We study in this paper the Blume-Emery-Griffiths model in a thin film of stacked triangular lattices. The model is described by three parameters: bilinear exchange interaction between spins J, quadratic exchange interaction K and single-ion anisotropy D. The spin Si at the lattice site i takes three values (-1, 0, +1). This model can describe the mixing phase of He-4 (Si = +1,-1) and He-3 (Si = 0) at low temperatures. Using Monte Carlo simulations, we show that there exists a critical value of D below (above) which the transition is of second-(first-)order. In general, the temperature dependence of the concentrations of He-3 is different from layer by layer. At a finite temperature in the superfluid phase, the film surface shows a deficit of He-4 with respect to interior layers. However, effects of surface interaction parameters can reverse this situation. Effects of the film thickness on physical properties will be also shown as functions of temperature.

Probabilistic biosphere modeling for the long-term safety assessment of geological disposal facilities for radioactive waste using first- and second-order Monte Carlo simulation.

PubMed

Ciecior, Willy; Röhlig, Klaus-Jürgen; Kirchner, Gerald

2018-10-01

In the present paper, deterministic as well as first- and second-order probabilistic biosphere modeling approaches are compared. Furthermore, the sensitivity of the influence of the probability distribution function shape (empirical distribution functions and fitted lognormal probability functions) representing the aleatory uncertainty (also called variability) of a radioecological model parameter as well as the role of interacting parameters are studied. Differences in the shape of the output distributions for the biosphere dose conversion factor from first-order Monte Carlo uncertainty analysis using empirical and fitted lognormal distribution functions for input parameters suggest that a lognormal approximation is possibly not always an adequate representation of the aleatory uncertainty of a radioecological parameter. Concerning the comparison of the impact of aleatory and epistemic parameter uncertainty on the biosphere dose conversion factor, the latter here is described using uncertain moments (mean, variance) while the distribution itself represents the aleatory uncertainty of the parameter. From the results obtained, the solution space of second-order Monte Carlo simulation is much larger than that from first-order Monte Carlo simulation. Therefore, the influence of epistemic uncertainty of a radioecological parameter on the output result is much larger than that one caused by its aleatory uncertainty. Parameter interactions are only of significant influence in the upper percentiles of the distribution of results as well as only in the region of the upper percentiles of the model parameters. Copyright © 2018 Elsevier Ltd. All rights reserved.

USE OF CONTINUOUS DATALOGGERS TO ASSESS THE TEMPORAL AND SPATIAL VARIATION OF GROUND WATER/SURFACE WATER INTERACTION BEFORE AND AFTER STREAM RESTORATION

EPA Science Inventory

Minebank Run is a degraded second-order flashy urban stream in Baltimore County which is slated to undergo restoration in August 2003 to re-establish geomorphic stability. We are currently conducting an intensive investigation of surface water/ground water interaction and nutrien...

Importance of curvature evaluation scale for predictive simulations of dynamic gas-liquid interfaces

NASA Astrophysics Data System (ADS)

Owkes, Mark; Cauble, Eric; Senecal, Jacob; Currie, Robert A.

2018-07-01

The effect of the scale used to compute the interfacial curvature on the prediction of dynamic gas-liquid interfaces is investigated. A new interface curvature calculation methodology referred to herein as the Adjustable Curvature Evaluation Scale (ACES) is proposed. ACES leverages a weighted least squares regression to fit a polynomial through points computed on the volume-of-fluid representation of the gas-liquid interface. The interface curvature is evaluated from this polynomial. Varying the least squares weight with distance from the location where the curvature is being computed, adjusts the scale the curvature is evaluated on. ACES is verified using canonical static test cases and compared against second- and fourth-order height function methods. Simulations of dynamic interfaces, including a standing wave and oscillating droplet, are performed to assess the impact of the curvature evaluation scale for predicting interface motions. ACES and the height function methods are combined with two different unsplit geometric volume-of-fluid (VoF) schemes that define the interface on meshes with different levels of refinement. We find that the results depend significantly on curvature evaluation scale. Particularly, the ACES scheme with a properly chosen weight function is accurate, but fails when the scale is too small or large. Surprisingly, the second-order height function method is more accurate than the fourth-order variant for the dynamic tests even though the fourth-order method performs better for static interfaces. Comparing the curvature evaluation scale of the second- and fourth-order height function methods, we find the second-order method is closer to the optimum scale identified with ACES. This result suggests that the curvature scale is driving the accuracy of the dynamics. This work highlights the importance of studying numerical methods with realistic (dynamic) test cases and that the interactions of the various discretizations is as important as the accuracy of one part of the discretization.

Low Dissipative High Order Shock-Capturing Methods Using Characteristic-Based Filters

NASA Technical Reports Server (NTRS)

Yee, H. C.; Sandham, N. D.; Djomehri, M. J.

1998-01-01

An approach which closely maintains the non-dissipative nature of classical fourth or higher- order spatial differencing away from shock waves and steep gradient regions while being capable of accurately capturing discontinuities, steep gradient and fine scale turbulent structures in a stable and efficient manner is described. The approach is a generalization of the method of Gustafsson and Oisson and the artificial compression method (ACM) of Harten. Spatially non-dissipative fourth or higher-order compact and non-compact spatial differencings are used as the base schemes. Instead of applying a scalar filter as in Gustafsson and Olsson, an ACM like term is used to signal the appropriate amount of second or third-order TVD or ENO types of characteristic based numerical dissipation. This term acts as a characteristic filter to minimize numerical dissipation for the overall scheme. For time-accurate computations, time discretizations with low dissipation are used. Numerical experiments on 2-D vortical flows, vortex-shock interactions and compressible spatially and temporally evolving mixing layers showed that the proposed schemes have the desired property with only a 10% increase in operations count over standard second-order TVD schemes. Aside from the ability to accurately capture shock-turbulence interaction flows, this approach is also capable of accurately preserving vortex convection. Higher accuracy is achieved with fewer grid points when compared to that of standard second-order TVD or ENO schemes. To demonstrate the applicability of these schemes in sustaining turbulence where shock waves are absent, a simulation of 3-D compressible turbulent channel flow in a small domain is conducted.

Low Dissipative High Order Shock-Capturing Methods using Characteristic-Based Filters

NASA Technical Reports Server (NTRS)

Yee, H. C.; Sandham, N. D.; Djomehri, M. J.

1998-01-01

An approach which closely maintains the non-dissipative nature of classical fourth or higher- order spatial differencing away from shock waves and steep gradient regions while being capable of accurately capturing discontinuities, steep gradient and fine scale turbulent structures in a stable and efficient manner is described. The approach is a generalization of the method of Gustafsson and Olsson and the artificial compression method (ACM) of Harten. Spatially non-dissipative fourth or higher-order compact and non-compact spatial differencings are used as the base schemes. Instead of applying a scalar filter as in Gustafsson and Olsson, an ACM like term is used to signal the appropriate amount of second or third-order TVD or ENO types of characteristic based numerical dissipation. This term acts as a characteristic filter to minimize numerical dissipation for the overall scheme. For time-accurate computations, time discretizations with low dissipation are used. Numerical experiments on 2-D vortical flows, vortex-shock interactions and compressible spatially and temporally evolving mixing layers showed that the proposed schemes have the desired property with only a 10% increase in operations count over standard second-order TVD schemes. Aside from the ability to accurately capture shock-turbulence interaction flows, this approach is also capable of accurately preserving vortex convection. Higher accuracy is achieved with fewer grid points when compared to that of standard second-order TVD or ENO schemes. To demonstrate the applicability of these schemes in sustaining turbulence where shock waves are absent, a simulation of 3-D compressible turbulent channel flow in a small domain is conducted.

The effect of displacement on sensitivity to first- and second-order global motion in 5-year-olds and adults.

PubMed

Ellemberg, D; Lewis, T L; Maurer, D; Lee, B; Ledgeway, T; Guilemot, J P; Lepore, F

2010-01-01

We compared the development of sensitivity to first- versus second-order global motion in 5-year-olds (n=24) and adults (n=24) tested at three displacements (0.1, 0.5 and 1.0 degrees). Sensitivity was measured with Random-Gabor Kinematograms (RGKs) formed with luminance-modulated (first-order) or contrast-modulated (second-order) concentric Gabor patterns. Five-year-olds were less sensitive than adults to the direction of both first- and second-order global motion at every displacement tested. In addition, the immaturity was smallest at the smallest displacement, which required the least spatial integration, and smaller for first-order than for second-order global motion at the middle displacement. The findings suggest that the development of sensitivity to global motion is limited by the development of spatial integration and by different rates of development of sensitivity to first- versus second-order signals.

The phenomenology of deep brain stimulation-induced changes in OCD: an enactive affordance-based model

PubMed Central

de Haan, Sanneke; Rietveld, Erik; Stokhof, Martin; Denys, Damiaan

2013-01-01

People suffering from Obsessive-Compulsive Disorder (OCD) do things they do not want to do, and/or they think things they do not want to think. In about 10% of OCD patients, none of the available treatment options is effective. A small group of these patients is currently being treated with deep brain stimulation (DBS). DBS involves the implantation of electrodes in the brain. These electrodes give a continuous electrical pulse to the brain area in which they are implanted. It turns out that patients may experience profound changes as a result of DBS treatment. It is not just the symptoms that change; patients rather seem to experience a different way of being in the world. These global effects are insufficiently captured by traditional psychiatric scales, which mainly consist of behavioral measures of the severity of the symptoms. In this article we aim to capture the changes in the patients' phenomenology and make sense of the broad range of changes they report. For that we introduce an enactive, affordance-based model that fleshes out the dynamic interactions between person and world in four aspects. The first aspect is the patients' experience of the world. We propose to specify the patients' world in terms of a field of affordances, with the three dimensions of broadness of scope (“width” of the field), temporal horizon (“depth”), and relevance of the perceived affordances (“height”). The second aspect is the person-side of the interaction, that is, the patients' self-experience, notably their moods and feelings. Thirdly, we point to the different characteristics of the way in which patients relate to the world. And lastly, the existential stance refers to the stance that patients take toward the changes they experience: the second-order evaluative relation to their interactions and themselves. With our model we intend to specify the notion of being in the world in order to do justice to the phenomenological effects of DBS treatment. PMID:24133438

Finite frequency current noise in the Holstein model

NASA Astrophysics Data System (ADS)

Stadler, P.; Rastelli, G.; Belzig, W.

2018-05-01

We investigate the effects of local vibrational excitations in the nonsymmetrized current noise S (ω ) of a nanojunction. For this purpose, we analyze a simple model—the Holstein model—in which the junction is described by a single electronic level that is coupled to two metallic leads and to a single vibrational mode. Using the Keldysh Green's function technique, we calculate the nonsymmetrized current noise to the leading order in the charge-vibration interaction. For the noise associated to the latter, we identify distinct terms corresponding to the mean-field noise and the vertex correction. The mean-field result can be further divided into an elastic correction to the noise and in an inelastic correction, the second one being related to energy exchange with the vibration. To illustrate the general behavior of the noise induced by the charge-vibration interaction, we consider two limit cases. In the first case, we assume a strong coupling of the dot to the leads with an energy-independent transmission, whereas in the second case we assume a weak tunneling coupling between the dot and the leads such that the transport occurs through a sharp resonant level. We find that the noise associated to the vibration-charge interaction shows a complex pattern as a function of the frequency ω and of the transmission function or of the dot's energy level. Several transitions from enhancement to suppression of the noise occurs in different regions, which are determined, in particular, by the vibrational frequency. Remarkably, in the regime of an energy-independent transmission, the zero-order elastic noise vanishes at perfect transmission and at positive frequency, whereas the noise related to the charge-vibration interaction remains finite, enabling the analysis of the pure vibrational-induced current noise.

Complex free-energy landscapes in biaxial nematic liquid crystals and the role of repulsive interactions: A Wang-Landau study

NASA Astrophysics Data System (ADS)

Kamala Latha, B.; Murthy, K. P. N.; Sastry, V. S. S.

2017-09-01

General quadratic Hamiltonian models, describing the interaction between liquid-crystal molecules (typically with D2 h symmetry), take into account couplings between their uniaxial and biaxial tensors. While the attractive contributions arising from interactions between similar tensors of the participating molecules provide for eventual condensation of the respective orders at suitably low temperatures, the role of cross coupling between unlike tensors is not fully appreciated. Our recent study with an advanced Monte Carlo technique (entropic sampling) showed clearly the increasing relevance of this cross term in determining the phase diagram (contravening in some regions of model parameter space), the predictions of mean-field theory, and standard Monte Carlo simulation results. In this context, we investigated the phase diagrams and the nature of the phases therein on two trajectories in the parameter space: one is a line in the interior region of biaxial stability believed to be representative of the real systems, and the second is the extensively investigated parabolic path resulting from the London dispersion approximation. In both cases, we find the destabilizing effect of increased cross-coupling interactions, which invariably result in the formation of local biaxial organizations inhomogeneously distributed. This manifests as a small, but unmistakable, contribution of biaxial order in the uniaxial phase. The free-energy profiles computed in the present study as a function of the two dominant order parameters indicate complex landscapes. On the one hand, these profiles account for the unusual thermal behavior of the biaxial order parameter under significant destabilizing influence from the cross terms. On the other, they also allude to the possibility that in real systems, these complexities might indeed be inhibiting the formation of a low-temperature biaxial order itself—perhaps reflecting the difficulties in their ready realization in the laboratory.

3D simulation for solitons used in optical fibers

NASA Astrophysics Data System (ADS)

Vasile, F.; Tebeica, C. M.; Schiopu, P.; Vladescu, M.

2016-12-01

In this paper is described 3D simulation for solitions used in optical fibers. In the scientific works is started from nonlinear propagation equation and the solitons represents its solutions. This paper presents the simulation of the fundamental soliton in 3D together with simulation of the second order soliton in 3D. These simulations help in the study of the optical fibers for long distances and in the interactions between the solitons. This study helps the understanding of the nonlinear propagation equation and for nonlinear waves. These 3D simulations are obtained using MATLAB programming language, and we can observe fundamental difference between the soliton and the second order/higher order soliton and in their evolution.

The Effect of Concomitant Fields in Fast Spin Echo Acquisition on Asymmetric MRI Gradient Systems

PubMed Central

Tao, Shengzhen; Weavers, Paul T.; Trzasko, Joshua D.; Huston, John; Shu, Yunhong; Gray, Erin M.; Foo, Thomas K.F.; Bernstein, Matt A.

2017-01-01

Purpose To investigate the effect of the asymmetric gradient concomitant fields (CF) with zeroth and first-order spatial dependence on fast/turbo spin-echo acquisitions, and to demonstrate the effectiveness of their real-time compensation. Methods After briefly reviewing the CF produced by asymmetric gradients, the effects of the additional zeroth and first-order CFs on these systems are investigated using extended-phase graph simulations. Phantom and in vivo experiments are performed to corroborate the simulation. Experiments are performed before and after the real-time compensations using frequency tracking and gradient pre-emphasis to demonstrate their effectiveness in correcting the additional CFs. The interaction between the CFs and prescan-based correction to compensate for eddy currents is also investigated. Results It is demonstrated that, unlike the second-order CFs on conventional gradients, the additional zeroth/first-order CFs on asymmetric gradients cause substantial signal loss and dark banding in fast spin-echo acquisitions within a typical brain-scan field of view. They can confound the prescan correction for eddy currents and degrade image quality. Performing real-time compensation successfully eliminates the artifacts. Conclusions We demonstrate that the zeroth/first-order CFs specific to asymmetric gradients can cause substantial artifacts, including signal loss and dark bands for brain imaging. These effects can be corrected using real-time compensation. PMID:28643408

Sample size adjustments for varying cluster sizes in cluster randomized trials with binary outcomes analyzed with second-order PQL mixed logistic regression.

PubMed

Candel, Math J J M; Van Breukelen, Gerard J P

2010-06-30

Adjustments of sample size formulas are given for varying cluster sizes in cluster randomized trials with a binary outcome when testing the treatment effect with mixed effects logistic regression using second-order penalized quasi-likelihood estimation (PQL). Starting from first-order marginal quasi-likelihood (MQL) estimation of the treatment effect, the asymptotic relative efficiency of unequal versus equal cluster sizes is derived. A Monte Carlo simulation study shows this asymptotic relative efficiency to be rather accurate for realistic sample sizes, when employing second-order PQL. An approximate, simpler formula is presented to estimate the efficiency loss due to varying cluster sizes when planning a trial. In many cases sampling 14 per cent more clusters is sufficient to repair the efficiency loss due to varying cluster sizes. Since current closed-form formulas for sample size calculation are based on first-order MQL, planning a trial also requires a conversion factor to obtain the variance of the second-order PQL estimator. In a second Monte Carlo study, this conversion factor turned out to be 1.25 at most. (c) 2010 John Wiley & Sons, Ltd.

The Dynamics of a Five-level (Double Λ)-type Atom Interacting with Two-mode Field in a Cross Kerr-like Medium

NASA Astrophysics Data System (ADS)

Obada, A.-S. F.; Ahmed, M. M. A.; Farouk, Ahmed M.

2018-04-01

In this paper, we propose a new transition scheme (Double Λ) for the interaction between a five-level atom and an electromagnetic field and study its dynamics in the presence of a cross Kerr-like medium in the exact-resonance case. The wave function is derived when the atom is initially prepared in its upper most state, and the field is initially prepared in the coherent state. We studied the atomic population inversion, the coherence degree by studying the second-order correlation function, Cauchy-Schwartz inequality (CSI) and the relation with P-function. Finally, we investigate the effect of Kerr-like medium on the evolution of Husimi Q-function of the considered system.

On the magnon interaction in haematite. I - Magnon energy of optical mode.

NASA Technical Reports Server (NTRS)

Nagai, O.; Tanaka, T.; Bonavito, N. L.

1972-01-01

The effect of magnon interaction on the magnon energies of haematite was studied by the use of a recently developed random phase approximation. In this study, the spin Hamiltonian and the magnon energy were written in a power series of (1/S), where S denotes the magnitude of spin. It is known that the expression of magnon energy is rigorous up to the second term of this series. It is found that the optic mode energy is small if the free optic mode energy is small, which is contrary to Herbert's (1969) conclusion. This direct proportionality between the optic mode energy and the free optic mode energy was not confirmed in the higher order terms of 1/S.

Granular Segregation Driven by Particle Interactions

NASA Astrophysics Data System (ADS)

Lozano, C.; Zuriguel, I.; Garcimartín, A.; Mullin, T.

2015-05-01

We report the results of an experimental study of particle-particle interactions in a horizontally shaken granular layer that undergoes a second order phase transition from a binary gas to a segregation liquid as the packing fraction C is increased. By focusing on the behavior of individual particles, the effect of C is studied on (1) the process of cluster formation, (2) cluster dynamics, and (3) cluster destruction. The outcomes indicate that the segregation is driven by two mechanisms: attraction between particles with the same properties and random motion with a characteristic length that is inversely proportional to C . All clusters investigated are found to be transient and the probability distribution functions of the separation times display a power law tail, indicating that the splitting probability decreases with time.

How Corruption Blunts Counternarcotic Policies in Afghanistan: A Multiagent Investigation

NASA Astrophysics Data System (ADS)

Geller, Armando; Mussavi Rizi, Seyed M.; Łatek, Maciej M.

We report the results of multiagent modeling experiments on interactions between the drug industry and corruption in Afghanistan. The model formalizes assumptions on the motivations of players in the Afghan drug industry, quantifies the tradeoffs among various choices players face and enables inspection of the time, space and level of supply chain in which one can expect positive and negative impacts of counternarcotic policies. If reducing opium exports is one measure of effectiveness for NATO operations in Afghanistan, grasping the links between corruption and the drug industry should provide a better picture of the second-order interactions between corruption and investment in improving the governance quality, in deploying security forces tasked with eradication and interdiction and in programs to enhance rural livelihoods.

Kinetic theory of turbulence for parallel propagation revisited: Formal results

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

Yoon, Peter H., E-mail: yoonp@umd.edu

2015-08-15

In a recent paper, Gaelzer et al. [Phys. Plasmas 22, 032310 (2015)] revisited the second-order nonlinear kinetic theory for turbulence propagating in directions parallel/anti-parallel to the ambient magnetic field. The original work was according to Yoon and Fang [Phys. Plasmas 15, 122312 (2008)], but Gaelzer et al. noted that the terms pertaining to discrete-particle effects in Yoon and Fang's theory did not enjoy proper dimensionality. The purpose of Gaelzer et al. was to restore the dimensional consistency associated with such terms. However, Gaelzer et al. was concerned only with linear wave-particle interaction terms. The present paper completes the analysis bymore » considering the dimensional correction to nonlinear wave-particle interaction terms in the wave kinetic equation.« less

Interactive social contagions and co-infections on complex networks

NASA Astrophysics Data System (ADS)

Liu, Quan-Hui; Zhong, Lin-Feng; Wang, Wei; Zhou, Tao; Eugene Stanley, H.

2018-01-01

What we are learning about the ubiquitous interactions among multiple social contagion processes on complex networks challenges existing theoretical methods. We propose an interactive social behavior spreading model, in which two behaviors sequentially spread on a complex network, one following the other. Adopting the first behavior has either a synergistic or an inhibiting effect on the spread of the second behavior. We find that the inhibiting effect of the first behavior can cause the continuous phase transition of the second behavior spreading to become discontinuous. This discontinuous phase transition of the second behavior can also become a continuous one when the effect of adopting the first behavior becomes synergistic. This synergy allows the second behavior to be more easily adopted and enlarges the co-existence region of both behaviors. We establish an edge-based compartmental method, and our theoretical predictions match well with the simulation results. Our findings provide helpful insights into better understanding the spread of interactive social behavior in human society.

Optimal Design for the Precise Estimation of an Interaction Threshold: The Impact of Exposure to a Mixture of 18 Polyhalogenated Aromatic Hydrocarbons

PubMed Central

Yeatts, Sharon D.; Gennings, Chris; Crofton, Kevin M.

2014-01-01

Traditional additivity models provide little flexibility in modeling the dose–response relationships of the single agents in a mixture. While the flexible single chemical required (FSCR) methods allow greater flexibility, its implicit nature is an obstacle in the formation of the parameter covariance matrix, which forms the basis for many statistical optimality design criteria. The goal of this effort is to develop a method for constructing the parameter covariance matrix for the FSCR models, so that (local) alphabetic optimality criteria can be applied. Data from Crofton et al. are provided as motivation; in an experiment designed to determine the effect of 18 polyhalogenated aromatic hydrocarbons on serum total thyroxine (T4), the interaction among the chemicals was statistically significant. Gennings et al. fit the FSCR interaction threshold model to the data. The resulting estimate of the interaction threshold was positive and within the observed dose region, providing evidence of a dose-dependent interaction. However, the corresponding likelihood-ratio-based confidence interval was wide and included zero. In order to more precisely estimate the location of the interaction threshold, supplemental data are required. Using the available data as the first stage, the Ds-optimal second-stage design criterion was applied to minimize the variance of the hypothesized interaction threshold. Practical concerns associated with the resulting design are discussed and addressed using the penalized optimality criterion. Results demonstrate that the penalized Ds-optimal second-stage design can be used to more precisely define the interaction threshold while maintaining the characteristics deemed important in practice. PMID:22640366

Analytical RISM-MP2 free energy gradient method: Application to the Schlenk equilibrium of Grignard reagent

NASA Astrophysics Data System (ADS)

Mori, Toshifumi; Kato, Shigeki

2007-03-01

We present a method to evaluate the analytical gradient of reference interaction site model Møller-Plesset second order free energy with respect to solute nuclear coordinates. It is applied to calculate the geometries and energies in the equilibria of the Grignard reagent (CH 3MgCl) in dimethylether solvent. The Mg-Mg and Mg-Cl distances as well as the binding energies of solvents are largely affected by the dynamical electron correlation. The solvent effect on the Schlenk equilibrium is examined.

Low-loss multilayered metamaterial exhibiting a negative index of refraction at visible wavelengths.

PubMed

García-Meca, Carlos; Hurtado, Juan; Martí, Javier; Martínez, Alejandro; Dickson, Wayne; Zayats, Anatoly V

2011-02-11

We experimentally demonstrate a low-loss multilayered metamaterial exhibiting a double-negative refractive index in the visible spectral range. To this end, we exploit a second-order magnetic resonance of the so-called fishnet structure. The low-loss nature of the employed magnetic resonance, together with the effect of the interacting adjacent layers, results in a figure of merit as high as 3.34. A wide spectral range of negative index is achieved, covering the wavelength region between 620 and 806 nm with only two different designs.

Distributed Containment Control for Multiple Unknown Second-Order Nonlinear Systems With Application to Networked Lagrangian Systems.

PubMed

Mei, Jie; Ren, Wei; Li, Bing; Ma, Guangfu

2015-09-01

In this paper, we consider the distributed containment control problem for multiagent systems with unknown nonlinear dynamics. More specifically, we focus on multiple second-order nonlinear systems and networked Lagrangian systems. We first study the distributed containment control problem for multiple second-order nonlinear systems with multiple dynamic leaders in the presence of unknown nonlinearities and external disturbances under a general directed graph that characterizes the interaction among the leaders and the followers. A distributed adaptive control algorithm with an adaptive gain design based on the approximation capability of neural networks is proposed. We present a necessary and sufficient condition on the directed graph such that the containment error can be reduced as small as desired. As a byproduct, the leaderless consensus problem is solved with asymptotical convergence. Because relative velocity measurements between neighbors are generally more difficult to obtain than relative position measurements, we then propose a distributed containment control algorithm without using neighbors' velocity information. A two-step Lyapunov-based method is used to study the convergence of the closed-loop system. Next, we apply the ideas to deal with the containment control problem for networked unknown Lagrangian systems under a general directed graph. All the proposed algorithms are distributed and can be implemented using only local measurements in the absence of communication. Finally, simulation examples are provided to show the effectiveness of the proposed control algorithms.

Teachers' Education in Socratic Dialogue: Some Effects on Teacher-Learner Interaction

ERIC Educational Resources Information Center

Knezic, Dubravka; Elbers, Ed; Wubbels, Theo; Hajer, Maaike

2013-01-01

This article presents a quasi-experimental study into the effects of a course offered to subject matter student teachers that focused on Socratic Dialogue as a way to enhance their interactional scaffolding of advanced second language learning. Within the framework of the sociocultural theory of learning and second language acquisition, the study…

Effects of Collaborative Activities on Group Identity in Virtual World

ERIC Educational Resources Information Center

Park, Hyungsung; Seo, Sumin

2013-01-01

The purpose of this study was to analyze the effects of collaborative activities on group identity in a virtual world such as "Second Life." To achieve this purpose, this study adopted events that promoted participants' interactions using tools inherent in "Second Life." The interactive tools given to the control group in this…

Bond Dilution Effects on Bethe Lattice the Spin-1 Blume-Capel Model

NASA Astrophysics Data System (ADS)

Albayrak, Erhan

2017-09-01

The bond dilution effects are investigated for the spin-1 Blume-Capel model on the Bethe lattice by using the exact recursion relations. The bilinear interaction parameter is either turned on ferromagnetically with probability p or turned off with probability 1 - p between the nearest-neighbor spins. The thermal variations of the order-parameters are studied in detail to obtain the phase diagrams on the possible planes spanned by the temperature (T), probability (p) and crystal field (D) for the coordination numbers q = 3, 4, and 6. The lines of the second-order phase transitions, Tc-lines, combined with the first-order ones, Tt-lines, at the tricritical points (TCP) are always found for any p and q on the (T, D)-planes. It is also found that the model gives only Tc-lines, Tc-lines combined with the Tt-lines at the TCP’s and only Tt-lines with the consecutively decreasing values of D on the (T, p)-planes for all q.

Mean-field behavior in coupled oscillators with attractive and repulsive interactions.

PubMed

Hong, Hyunsuk; Strogatz, Steven H

2012-05-01

We consider a variant of the Kuramoto model of coupled oscillators in which both attractive and repulsive pairwise interactions are allowed. The sign of the coupling is assumed to be a characteristic of a given oscillator. Specifically, some oscillators repel all the others, thus favoring an antiphase relationship with them. Other oscillators attract all the others, thus favoring an in-phase relationship. The Ott-Antonsen ansatz is used to derive the exact low-dimensional dynamics governing the system's long-term macroscopic behavior. The resulting analytical predictions agree with simulations of the full system. We explore the effects of changing various parameters, such as the width of the distribution of natural frequencies and the relative strengths and proportions of the positive and negative interactions. For the particular model studied here we find, unexpectedly, that the mixed interactions produce no new effects. The system exhibits conventional mean-field behavior and displays a second-order phase transition like that found in the original Kuramoto model. In contrast to our recent study of a different model with mixed interactions [Phys. Rev. Lett. 106, 054102 (2011)], the π state and traveling-wave state do not appear for the coupling type considered here.

Large optical second-order nonlinearity of poled WO3-TeO2 glass.

PubMed

Tanaka, K; Narazaki, A; Hirao, K

2000-02-15

Second-harmonic generation, one of the second-order nonlinear optical properties of thermally and electrically poled WO>(3)-TeO>(2) glasses, has been examined. We poled glass samples with two thicknesses (0.60 and 0.86 mm) at various temperatures to explore the effects of external electric field strength and poling temperature on second-order nonlinearity. The dependence of second-harmonic intensity on the poling temperature is maximum at a specific poling temperature. A second-order nonlinear susceptibility of 2.1 pm/V was attained for the 0.60-mm-thick glass poled at 250 degrees C. This value is fairly large compared with those for poled silica and tellurite glasses reported thus far. We speculate that the large third-order nonlinear susceptibility of WO>(3)- TeO>(2) glasses gives rise to the large second-order nonlinearity by means of a X((2)) = 3X((3)) E(dc) process.

Modulational instability, beak-shaped rogue waves, multi-dark-dark solitons and dynamics in pair-transition-coupled nonlinear Schrödinger equations.

PubMed

Zhang, Guoqiang; Yan, Zhenya; Wen, Xiao-Yong

2017-07-01

The integrable coupled nonlinear Schrödinger equations with four-wave mixing are investigated. We first explore the conditions for modulational instability of continuous waves of this system. Secondly, based on the generalized N -fold Darboux transformation (DT), beak-shaped higher-order rogue waves (RWs) and beak-shaped higher-order rogue wave pairs are derived for the coupled model with attractive interaction in terms of simple determinants. Moreover, we derive the simple multi-dark-dark and kink-shaped multi-dark-dark solitons for the coupled model with repulsive interaction through the generalizing DT. We explore their dynamics and classifications by different kinds of spatial-temporal distribution structures including triangular, pentagonal, 'claw-like' and heptagonal patterns. Finally, we perform the numerical simulations to predict that some dark solitons and RWs are stable enough to develop within a short time. The results would enrich our understanding on nonlinear excitations in many coupled nonlinear wave systems with transition coupling effects.

Model Hamiltonian Calculations of the Nonlinear Polarizabilities of Conjugated Molecules.

NASA Astrophysics Data System (ADS)

Risser, Steven Michael

This dissertation advances the theoretical knowledge of the nonlinear polarizabilities of conjugated molecules. The unifying feature of these molecules is an extended delocalized pi electron structure. The pi electrons dominate the electronic properties of the molecules, allowing prediction of molecular properties based on the treatment of just the pi electrons. Two separate pi electron Hamiltonians are used in the research. The principal Hamiltonian used is the non-interacting single-particle Huckel Hamiltonian, which replaces the Coulomb interaction among the pi electrons with a mean field interaction. The simplification allows for exact solution of the Hamiltonian for large molecules. The second Hamiltonian used for this research is the interacting multi-particle Pariser-Parr-Pople (PPP) Hamiltonian, which retains explicit Coulomb interactions. This limits exact solutions to molecules containing at most eight electrons. The molecular properties being investigated are the linear polarizability, and the second and third order hyperpolarizabilities. The hyperpolarizabilities determine the nonlinear optical response of materials. These molecular parameters are determined by two independent approaches. The results from the Huckel Hamiltonian are obtained through first, second and third order perturbation theory. The results from the PPP Hamiltonian are obtained by including the applied field directly in the Hamiltonian and determining the ground state energy at a series of field strengths. By fitting the energy to a polynomial in field strength, the polarizability and hyperpolarizabilities are determined. The Huckel Hamiltonian is used to calculate the third order hyperpolarizability of polyenes. These calculations were the first to show the average hyperpolarizability of the polyenes to be positive, and also to show the saturation of the hyperpolarizability. Comparison of these Huckel results to those from the PPP Hamiltonian shows the lack of explicit Coulomb interactions in the Huckel Hamiltonian results in calculated hyperpolarizabilities that are much larger than the experimentally determined values. Comparison of hyperpolarizabilities calculated for small benzene derivatives using both the Huckel and PPP Hamiltonians shows that inclusion of explicit Coulomb interactions is not as significant for aromatic molecules. This assertion is supported by comparison of the calculated results to the experimentally determined values. This allows for predictions of the hyperpolarizability of various liquid crystal molecules to be made.

Time-dependent Second Order Scattering Theory for Weather Radar with a Finite Beam Width

NASA Technical Reports Server (NTRS)

Kobayashi, Satoru; Tanelli, Simone; Im, Eastwood; Ito, Shigeo; Oguchi, Tomohiro

2006-01-01

Multiple scattering effects from spherical water particles of uniform diameter are studied for a W-band pulsed radar. The Gaussian transverse beam-profile and the rectangular pulse-duration are used for calculation. An second-order analytical solution is derived for a single layer structure, based on a time-dependent radiative transfer theory as described in the authors' companion paper. When the range resolution is fixed, increase in footprint radius leads to increase in the second order reflectivity that is defined as the ratio of the second order return to the first order one. This feature becomes more serious as the range increases. Since the spaceborne millimeter-wavelength radar has a large footprint radius that is competitive to the mean free path, the multiple scattering effect must be taken into account for analysis.

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

Santos, O. L.; Fonseca, T. L., E-mail: tertius@ufg.br; Sabino, J. R.

We present theoretical results for the dipole moment, linear polarizability, and first hyperpolarizability of the urea and thiourea molecules in solid phase. The in-crystal electric properties were determined by applying a supermolecule approach in combination with an iterative electrostatic scheme, in which the surrounding molecules are represented by point charges. It is found for both urea and thiourea molecules that the influence of the polarization effects is mild for the linear polarizability, but it is marked for the dipole moment and first hyperpolarizability. The replacement of oxygen atoms by sulfur atoms increases, in general, the electric responses. Our second-order Møller–Plessetmore » perturbation theory based iterative scheme predicts for the in-crystal dipole moment of urea and thiourea the values of 7.54 and 9.19 D which are, respectively, increased by 61% and 58%, in comparison with the corresponding isolated values. The result for urea is in agreement with the available experimental result of 6.56 D. In addition, we present an estimate of macroscopic quantities considering explicit unit cells of urea and thiourea crystals including environment polarization effects. These supermolecule calculations take into account partially the exchange and dispersion effects. The results illustrate the role played by the electrostatic interactions on the static second-order nonlinear susceptibility of the urea crystal.« less

Quasi-phases and pseudo-transitions in one-dimensional models with nearest neighbor interactions

NASA Astrophysics Data System (ADS)

de Souza, S. M.; Rojas, Onofre

2018-01-01

There are some particular one-dimensional models, such as the Ising-Heisenberg spin models with a variety of chain structures, which exhibit unexpected behaviors quite similar to the first and second order phase transition, which could be confused naively with an authentic phase transition. Through the analysis of the first derivative of free energy, such as entropy, magnetization, and internal energy, a "sudden" jump that closely resembles a first-order phase transition at finite temperature occurs. However, by analyzing the second derivative of free energy, such as specific heat and magnetic susceptibility at finite temperature, it behaves quite similarly to a second-order phase transition exhibiting an astonishingly sharp and fine peak. The correlation length also confirms the evidence of this pseudo-transition temperature, where a sharp peak occurs at the pseudo-critical temperature. We also present the necessary conditions for the emergence of these quasi-phases and pseudo-transitions.

Competition and enhancement effect in coremoval of atenolol and copper by an easily regenerative magnetic cation exchange resin.

PubMed

Li, Qimeng; Wang, Zheng; Li, Qiang; Shuang, Chendong; Zhou, Qing; Li, Aimin; Gao, Canzhu

2017-07-01

This paper aimed to investigate the removal of combined Cu 2+ and atenolol (ATL) in aqueous solution by using a newly synthesized magnetic cation exchange resin (MCER) as the adsorbent. The MCER exhibited efficient removal performance in sole, binary, pre-loading and saline systems. The adsorption kinetics of Cu 2+ and ATL fitted both pseudo-first-order and pseudo-second order model, while better described by pseudo-second order model in binary system. In mixed Cu 2+ and ATL solution, the adsorption of ATL was suppressed due to direct competition of carboxylic groups, while Cu 2+ adsorption was enhanced because of the formation of surface complexes. This increasing in heterogeneity was demonstrated by adsorption isotherms, which were more suitable for Freundlich model in binary system, while better described by Langmuir model in sole system. As proved by FTIR and XPS spectra, both amino and hydroxyl groups of ATL could form complexes with Cu 2+ . Decomplexing-bridging interaction was elucidated as the leading mechanism in coremoval of Cu 2+ and ATL, which involved [Cu-ATL] decomplexing and newly created Cu- or ATL sites for additional bridging. For saline system, the resulting competition and enhancement effects in mixed solution were amplified with the addition of co-existing cations. Moreover, the MCER could be effectively regenerated by 0.01 M HCl solution and maintain high stability over 5 adsorption-desorption cycles, which render it great potential for practical applications. Copyright © 2017. Published by Elsevier Ltd.

Competition between SFG and two SHGs in broadband type-I QPM

NASA Astrophysics Data System (ADS)

Dang, Weirui; Chen, Yuping; Gong, Mingjun; Chen, Xianfeng

2013-03-01

In this paper, we have studied the characteristics of second-order nonlinear interactions with band-overlapped type-I quasi-phase-matching (QPM) second harmonic generation (SHG) and sum-frequency generation (SFG), and predicted a blue-shift with a band-narrowing of their bands and a sunken response in the SFG curve, which are due to the phase-matching-dependent competition between band-overlapped SHG and SFG processes. This prediction is then verified by the experiment in an 18-mm-long bulk MgO-doped periodically poled lithium niobate crystal (MgO:PPLN) and may provide the candidate solution to output controlling for flexible broadcast wavelength conversion, channel-selective wavelength conversion and all-optical logic gates by cascaded QPM second-order nonlinear processes.

Experimental research on femto-second laser damaging array CCD cameras

NASA Astrophysics Data System (ADS)

Shao, Junfeng; Guo, Jin; Wang, Ting-feng; Wang, Ming

2013-05-01

Charged Coupled Devices (CCD) are widely used in military and security applications, such as airborne and ship based surveillance, satellite reconnaissance and so on. Homeland security requires effective means to negate these advanced overseeing systems. Researches show that CCD based EO systems can be significantly dazzled or even damaged by high-repetition rate pulsed lasers. Here, we report femto - second laser interaction with CCD camera, which is probable of great importance in future. Femto - second laser is quite fresh new lasers, which has unique characteristics, such as extremely short pulse width (1 fs = 10-15 s), extremely high peak power (1 TW = 1012W), and especially its unique features when interacting with matters. Researches in femto second laser interaction with materials (metals, dielectrics) clearly indicate non-thermal effect dominates the process, which is of vast difference from that of long pulses interaction with matters. Firstly, the damage threshold test are performed with femto second laser acting on the CCD camera. An 800nm, 500μJ, 100fs laser pulse is used to irradiate interline CCD solid-state image sensor in the experiment. In order to focus laser energy onto tiny CCD active cells, an optical system of F/5.6 is used. A Sony production CCDs are chose as typical targets. The damage threshold is evaluated with multiple test data. Point damage, line damage and full array damage were observed when the irradiated pulse energy continuously increase during the experiment. The point damage threshold is found 151.2 mJ/cm2.The line damage threshold is found 508.2 mJ/cm2.The full-array damage threshold is found to be 5.91 J/cm2. Although the phenomenon is almost the same as that of nano laser interaction with CCD, these damage thresholds are substantially lower than that of data obtained from nano second laser interaction with CCD. Then at the same time, the electric features after different degrees of damage are tested with electronic multi meter. The resistance values between clock signal lines are measured. Contrasting the resistance values of the CCD before and after damage, it is found that the resistances decrease significantly between the vertical transfer clock signal lines values. The same results are found between the vertical transfer clock signal line and the earth electrode (ground).At last, the damage position and the damage mechanism were analyzed with above results and SEM morphological experiments. The point damage results in the laser destroying material, which shows no macro electro influence. The line damage is quite different from that of point damage, which shows deeper material corroding effect. More importantly, short circuits are found between vertical clock lines. The full array damage is even more severe than that of line damage starring with SEM, while no obvious different electrical features than that of line damage are found. Further researches are anticipated in femto second laser caused CCD damage mechanism with more advanced tools. This research is valuable in EO countermeasure and/or laser shielding applications.

Edge-effect interactions in fragmented and patchy landscapes.

PubMed

Porensky, Lauren M; Young, Truman P

2013-06-01

Ecological edges are increasingly recognized as drivers of landscape patterns and ecosystem processes. In fragmented and patchy landscapes (e.g., a fragmented forest or a savanna with scattered termite mounds), edges can become so numerous that their effects pervade the entire landscape. Results of recent studies in such landscapes show that edge effects can be altered by the presence or proximity of other nearby edges. We considered the theoretical significance of edge-effect interactions, illustrated various landscape configurations that support them and reviewed existing research on this topic. Results of studies from a variety of locations and ecosystem types show that edge-effect interactions can have significant consequences for ecosystems and conservation, including higher tree mortality rates in tropical rainforest fragments, reduced bird densities in grassland fragments, and bush encroachment and reduced wildlife densities in a tropical savanna. To clarify this underappreciated concept and synthesize existing work, we devised a conceptual framework for edge-effect interactions. We first worked to reduce terminological confusion by clarifying differences among terms such as edge intersection and edge interaction. For cases in which nearby edge effects interact, we proposed three possible forms of interaction: strengthening (presence of a second edge causes stronger edge effects), weakening (presence of a second edge causes weaker edge effects), and emergent (edge effects change completely in the presence of a second edge). By clarifying terms and concepts, this framework enables more precise descriptions of edge-effect interactions and facilitates comparisons of results among disparate study systems and response variables. A better understanding of edge-effect interactions will pave the way for more appropriate modeling, conservation, and management in complex landscapes. © 2013 Society for Conservation Biology.

Temporal Frequency Modulates Reaction Time Responses to First-Order and Second-Order Motion

ERIC Educational Resources Information Center

Hutchinson, Claire V.; Ledgeway, Tim

2010-01-01

This study investigated the effect of temporal frequency and modulation depth on reaction times for discriminating the direction of first-order (luminance-defined) and second-order (contrast-defined) motion, equated for visibility using equal multiples of direction-discrimination threshold. Results showed that reaction times were heavily…

Developing the Second Language Writing Process through Social Media-Based Interaction Tasks

ERIC Educational Resources Information Center

Gómez, Julian Esteban Zapata

2015-01-01

This paper depicts the results from a qualitative research study focused on finding out the effect of interaction through social media on the development of second language learners' written production from a private school in Medellín, Antioquia, Colombia. The study was framed within concepts such as "social interaction," "digital…

A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves

NASA Astrophysics Data System (ADS)

Giner, Emmanuel; Angeli, Celestino; Garniron, Yann; Scemama, Anthony; Malrieu, Jean-Paul

2017-06-01

The present paper introduces a new multi-reference perturbation approach developed at second order, based on a Jeziorski-Mokhorst expansion using individual Slater determinants as perturbers. Thanks to this choice of perturbers, an effective Hamiltonian may be built, allowing for the dressing of the Hamiltonian matrix within the reference space, assumed here to be a CAS-CI. Such a formulation accounts then for the coupling between the static and dynamic correlation effects. With our new definition of zeroth-order energies, these two approaches are strictly size-extensive provided that local orbitals are used, as numerically illustrated here and formally demonstrated in the Appendix. Also, the present formalism allows for the factorization of all double excitation operators, just as in internally contracted approaches, strongly reducing the computational cost of these two approaches with respect to other determinant-based perturbation theories. The accuracy of these methods has been investigated on ground-state potential curves up to full dissociation limits for a set of six molecules involving single, double, and triple bond breaking together with an excited state calculation. The spectroscopic constants obtained with the present methods are found to be in very good agreement with the full configuration interaction results. As the present formalism does not use any parameter or numerically unstable operation, the curves obtained with the two methods are smooth all along the dissociation path.

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

The Correlation of Adsorption Behavior between Ciprofloxacin Hydrochloride and the Active Sites of Fe-doped MCM-41.

PubMed

Wu, Ying; Tang, Yiming; Li, Laisheng; Liu, Peihong; Li, Xukai; Chen, Weirui; Xue, Ying

2018-01-01

HIGHLIGHTS Fe incorporation significantly accelerated the adsorption of CPX on MCM-41.Fe leaching can be ignored when pH was higher than 4.0.pH played an important role in CPX adsorption on Fe-MCM-41.Co-effect of CPX and metal cations on Fe-MCM-41 was investigated. Fe-MCM-41s with various molar ratios of silicon to iron (20, 40, 80, and 160) were prepared to investigate adsorption properties of ciprofloxacin hydrochloride (CPX) in aqueous solutions. Fe-MCM-41s were characterized by transmission electron microscope (TEM), X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), nitrogen adsorption/desorption isotherms, and infrared spectroscopy (FT-IR). Effects of silicon-iron ratio, adsorbent dosage, pH, and temperature were conducted to explore the adsorption mechanism of CPX on Fe-MCM-41. The results showed that the introduction of iron facilitated the absorption quantity for CPX from 20.04 to 83.33 mg g -1 at 120 min of reaction time, which was mainly attributed to surface complexation. The promotion of hydrophobic effect, electrostatic interactions, and π-π electron donor-acceptor interaction also played coordinate roles in the adsorption process. The experimental kinetic data followed both the pseudo-second-order and intra-particle diffusion models, while the adsorption isotherm data fit well to Freundlich model at high temperature. Thermodynamic study showed that the adsorption was spontaneous. Under the effect of electrostatic interaction, pH of the solution strongly affected CPX adsorption. Five representative metal cations (Ca, Cu, Ni, Pb, and Cd) were chosen to study the effects on CPX adsorption and their complexation. The inhibiting effect of metal cations on CPX adsorption was sequenced in the order of Cu > Ni > Pb > Cd > Ca, which followed the same order as the complexation stability constants between CPX and cations. The Fe-MCM-41 adsorbent possessed excellent reusability for 4 cycles use, suggesting a potential applicability of Fe-MCM-41 to remove CPX in water.

The Correlation of Adsorption Behavior between Ciprofloxacin Hydrochloride and the Active Sites of Fe-doped MCM-41

PubMed Central

Wu, Ying; Tang, Yiming; Li, Laisheng; Liu, Peihong; Li, Xukai; Chen, Weirui; Xue, Ying

2018-01-01

HIGHLIGHTS Fe incorporation significantly accelerated the adsorption of CPX on MCM-41.Fe leaching can be ignored when pH was higher than 4.0.pH played an important role in CPX adsorption on Fe-MCM-41.Co-effect of CPX and metal cations on Fe-MCM-41 was investigated. Fe-MCM-41s with various molar ratios of silicon to iron (20, 40, 80, and 160) were prepared to investigate adsorption properties of ciprofloxacin hydrochloride (CPX) in aqueous solutions. Fe-MCM-41s were characterized by transmission electron microscope (TEM), X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), nitrogen adsorption/desorption isotherms, and infrared spectroscopy (FT-IR). Effects of silicon-iron ratio, adsorbent dosage, pH, and temperature were conducted to explore the adsorption mechanism of CPX on Fe-MCM-41. The results showed that the introduction of iron facilitated the absorption quantity for CPX from 20.04 to 83.33 mg g−1 at 120 min of reaction time, which was mainly attributed to surface complexation. The promotion of hydrophobic effect, electrostatic interactions, and π-π electron donor-acceptor interaction also played coordinate roles in the adsorption process. The experimental kinetic data followed both the pseudo-second-order and intra-particle diffusion models, while the adsorption isotherm data fit well to Freundlich model at high temperature. Thermodynamic study showed that the adsorption was spontaneous. Under the effect of electrostatic interaction, pH of the solution strongly affected CPX adsorption. Five representative metal cations (Ca, Cu, Ni, Pb, and Cd) were chosen to study the effects on CPX adsorption and their complexation. The inhibiting effect of metal cations on CPX adsorption was sequenced in the order of Cu > Ni > Pb > Cd > Ca, which followed the same order as the complexation stability constants between CPX and cations. The Fe-MCM-41 adsorbent possessed excellent reusability for 4 cycles use, suggesting a potential applicability of Fe-MCM-41 to remove CPX in water. PMID:29468153

Statistical Physics of Cascading Failures in Complex Networks

NASA Astrophysics Data System (ADS)

Panduranga, Nagendra Kumar

Systems such as the power grid, world wide web (WWW), and internet are categorized as complex systems because of the presence of a large number of interacting elements. For example, the WWW is estimated to have a billion webpages and understanding the dynamics of such a large number of individual agents (whose individual interactions might not be fully known) is a challenging task. Complex network representations of these systems have proved to be of great utility. Statistical physics is the study of emergence of macroscopic properties of systems from the characteristics of the interactions between individual molecules. Hence, statistical physics of complex networks has been an effective approach to study these systems. In this dissertation, I have used statistical physics to study two distinct phenomena in complex systems: i) Cascading failures and ii) Shortest paths in complex networks. Understanding cascading failures is considered to be one of the "holy grails" in the study of complex systems such as the power grid, transportation networks, and economic systems. Studying failures of these systems as percolation on complex networks has proved to be insightful. Previously, cascading failures have been studied extensively using two different models: k-core percolation and interdependent networks. The first part of this work combines the two models into a general model, solves it analytically, and validates the theoretical predictions through extensive computer simulations. The phase diagram of the percolation transition has been systematically studied as one varies the average local k-core threshold and the coupling between networks. The phase diagram of the combined processes is very rich and includes novel features that do not appear in the models which study each of the processes separately. For example, the phase diagram consists of first- and second-order transition regions separated by two tricritical lines that merge together and enclose a two-stage transition region. In the two-stage transition, the size of the giant component undergoes a first-order jump at a certain occupation probability followed by a continuous second-order transition at a smaller occupation probability. Furthermore, at certain fixed interdependencies, the percolation transition cycles from first-order to second-order to two-stage to first-order as the k-core threshold is increased. We setup the analytical equations describing the phase boundaries of the two-stage transition region and we derive the critical exponents for each type of transition. Understanding the shortest paths between individual elements in systems like communication networks and social media networks is important in the study of information cascades in these systems. Often, large heterogeneity can be present in the connections between nodes in these networks. Certain sets of nodes can be more highly connected among themselves than with the nodes from other sets. These sets of nodes are often referred to as 'communities'. The second part of this work studies the effect of the presence of communities on the distribution of shortest paths in a network using a modular Erdős-Renyi network model. In this model, the number of communities and the degree of modularity of the network can be tuned using the parameters of the model. We find that the model reaches a percolation threshold while tuning the degree of modularity of the network and the distribution of the shortest paths in the network can be used as an indicator of how the communities are connected.

First-second shell interactions in metal binding sites in proteins: a PDB survey and DFT/CDM calculations.

PubMed

Dudev, Todor; Lin, Yen-lin; Dudev, Minko; Lim, Carmay

2003-03-12

The role of the second shell in the process of metal binding and selectivity in metalloproteins has been elucidated by combining Protein Data Bank (PDB) surveys of Mg, Mn, Ca, and Zn binding sites with density functional theory/continuum dielectric methods (DFT/CDM). Peptide backbone groups were found to be the most common second-shell ligand in Mg, Mn, Ca, and Zn binding sites, followed (in decreasing order) by Asp/Glu, Lys/Arg, Asn/Gln, and Ser/Thr side chains. Aromatic oxygen- or nitrogen-containing side chains (Tyr, His, and Trp) and sulfur-containing side chains (Cys and Met) are seldom found in the second coordination layer. The backbone and Asn/Gln side chain are ubiquitous in the metal second coordination layer as their carbonyl oxygen and amide hydrogen can act as a hydrogen-bond acceptor and donor, respectively, and can therefore partner practically every first-shell ligand. The second most common outer-shell ligand, Asp/Glu, predominantly hydrogen bonds to a metal-bound water or Zn-bound histidine and polarizes the H-O or H-N bond. In certain cases, a second-shell Asp/Glu could affect the protonation state of the metal ligand. It could also energetically stabilize a positively charged metal complex more than a neutral ligand such as the backbone and Asn/Gln side chain. As for the first shell, the second shell is predicted to contribute to the metal selectivity of the binding site by discriminating between metal cations of different ionic radii and coordination geometries. The first-shell-second-shell interaction energies decay rapidly with increasing solvent exposure of the metal binding site. They are less favorable but are of the same order of magnitude as compared to the respective metal-first-shell interaction energies. Altogether, the results indicate that the structure and properties of the second shell are dictated by those of the first layer. The outer shell is apparently designed to stabilize/protect the inner-shell and complement/enhance its properties.

Time-dependent interaction between a two-level atom and a su(1,1) Lie algebra quantum system

NASA Astrophysics Data System (ADS)

Abdalla, M. Sebaweh; Khalil, E. M.; Obada, A.-S. F.

2017-06-01

The problem of the interaction between a two-level atom and a two-mode field in the parametric amplifier-type is considered. A similar problem appears in an ion trapped in a two-dimensional trap. The problem is transformed into an interaction governed by su(1,1) Lie algebraic operators with phase and coupling parameter depending on time. Under an integrability condition, that relates phase and coupling, a solution to the wavefunction is obtained using the Schrödinger equation. The effects of the functional dependence of the coupling and the initial state of the two-level atom on atomic inversion, the degree of entanglement, the fidelity and the Glauber second-order correlation function are investigated. It is shown that the acceleration term plays an important role in controlling the function behavior of the considered quantities.

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.

Antiferromagnetism, charge density wave, and d-wave superconductivity in the extended t-J-U model: role of intersite Coulomb interaction and a critical overview of renormalized mean field theory.

PubMed

Abram, M; Zegrodnik, M; Spałek, J

2017-09-13

In the first part of the paper, we study the stability of antiferromagnetic (AF), charge density wave (CDW), and superconducting (SC) states within the t-J-U-V model of strongly correlated electrons by using the statistically consistent Gutzwiller approximation (SGA). We concentrate on the role of the intersite Coulomb interaction term V in stabilizing the CDW phase. In particular, we show that the charge ordering appears only above a critical value of V in a limited hole-doping range δ. The effect of the V term on SC and AF phases is that a strong interaction suppresses SC, whereas the AF order is not significantly influenced by its presence. In the second part, separate calculations for the case of a pure SC phase have been carried out within an extended approach (the diagrammatic expansion for the Gutzwiller wave function, DE-GWF) in order to analyze the influence of the intersite Coulomb repulsion on the SC phase with the higher-order corrections included beyond the SGA method. The upper concentration for the SC disappearance decreases with increasing V, bringing the results closer to experiment. In appendices A and B we discuss the ambiguity connected with the choice of the Gutzwiller renormalization factors within the renormalized mean filed theory when either AF or CDW orders are considered. At the end, we overview briefly the possible extensions of the current models to put descriptions of the SC, AF, and CDW states on equal footing.

Post-Hartree-Fock studies of the He/Mg(0001) interaction: Anti-corrugation, screening, and pairwise additivity

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

Lara-Castells, María Pilar de, E-mail: Pilar.deLara.Castells@csic.es; Fernández-Perea, Ricardo; Madzharova, Fani

2016-06-28

The adsorption of noble gases on metallic surfaces represents a paradigmatic case of van-der-Waals (vdW) interaction due to the role of screening effects on the corrugation of the interaction potential [J. L. F. Da Silva et al., Phys. Rev. Lett. 90, 066104 (2003)]. The extremely small adsorption energy of He atoms on the Mg(0001) surface (below 3 meV) and the delocalized nature and mobility of the surface electrons make the He/Mg(0001) system particularly challenging, even for state-of-the-art vdW-corrected density functional-based (vdW-DFT) approaches [M. P. de Lara-Castells et al., J. Chem. Phys. 143, 194701 (2015)]. In this work, we meet thismore » challenge by applying two different procedures. First, the dispersion-corrected second-order Möller-Plesset perturbation theory (MP2C) approach is adopted, using bare metal clusters of increasing size. Second, the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)] is applied at coupled cluster singles and doubles and perturbative triples level, using embedded cluster models of the metal surface. Both approaches provide clear evidences of the anti-corrugation of the interaction potential: the He atom prefers on-top sites, instead of the expected hollow sites. This is interpreted as a signature of the screening of the He atom by the metal for the on-top configuration. The strong screening in the metal is clearly reflected in the relative contribution of successively deeper surface layers to the main dispersion contribution. Aimed to assist future dynamical simulations, a pairwise potential model for the He/surface interaction as a sum of effective He–Mg pair potentials is also presented, as an improvement of the approximation using isolated He–Mg pairs.« less

Post-Hartree-Fock studies of the He/Mg(0001) interaction: Anti-corrugation, screening, and pairwise additivity

NASA Astrophysics Data System (ADS)

de Lara-Castells, María Pilar; Fernández-Perea, Ricardo; Madzharova, Fani; Voloshina, Elena

2016-06-01

The adsorption of noble gases on metallic surfaces represents a paradigmatic case of van-der-Waals (vdW) interaction due to the role of screening effects on the corrugation of the interaction potential [J. L. F. Da Silva et al., Phys. Rev. Lett. 90, 066104 (2003)]. The extremely small adsorption energy of He atoms on the Mg(0001) surface (below 3 meV) and the delocalized nature and mobility of the surface electrons make the He/Mg(0001) system particularly challenging, even for state-of-the-art vdW-corrected density functional-based (vdW-DFT) approaches [M. P. de Lara-Castells et al., J. Chem. Phys. 143, 194701 (2015)]. In this work, we meet this challenge by applying two different procedures. First, the dispersion-corrected second-order Möller-Plesset perturbation theory (MP2C) approach is adopted, using bare metal clusters of increasing size. Second, the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)] is applied at coupled cluster singles and doubles and perturbative triples level, using embedded cluster models of the metal surface. Both approaches provide clear evidences of the anti-corrugation of the interaction potential: the He atom prefers on-top sites, instead of the expected hollow sites. This is interpreted as a signature of the screening of the He atom by the metal for the on-top configuration. The strong screening in the metal is clearly reflected in the relative contribution of successively deeper surface layers to the main dispersion contribution. Aimed to assist future dynamical simulations, a pairwise potential model for the He/surface interaction as a sum of effective He-Mg pair potentials is also presented, as an improvement of the approximation using isolated He-Mg pairs.

Water dynamics on ice and hydrate lattices studied by second-order central-line stimulated-echo oxygen-17 nuclear magnetic resonance

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

Adjei-Acheamfour, Mischa; Tilly, Julius F.; Beerwerth, Joachim

Oxygen-17 stimulated-echo spectroscopy is a novel nuclear magnetic resonance (NMR) technique that allows one to investigate the time scale and geometry of ultraslow molecular motions in materials containing oxygen. The method is based on detecting orientationally encoded frequency changes within oxygen’s central-transition NMR line that are caused by second-order quadrupolar interactions. In addition to the latter, the present theoretical analysis of various two-pulse echo and stimulated-echo pulse sequences takes also heteronuclear dipolar interactions into account. As an experimental example, the ultraslow water motion in polycrystals of tetrahydrofuran clathrate hydrate is studied via two-time oxygen-17 stimulated-echo correlation functions. The resulting correlationmore » times and those of hexagonal ice are similar to those from previous deuteron NMR measurements. Calculations of the echo functions’ final-state correlations for various motional models are compared with the experimental data of the clathrate hydrate. It is found that a six-site model including the oxygen-proton dipolar interaction describes the present results.« less

FACTORS IN PREDICTING ARMY AVIATOR PERFORMANCE: BIRTH ORDER AND PARTICIPATION IN DANGEROUS SPORTS AND ACTIVITIES,

DTIC Science & Technology

Activities Inventory of 395 aviation warrant officer trainees, to test for birth - order effect by comparing first- and second-borns from the same-size...second-born trainees did not differ on measures of exposure to dangerous sports and activities or confidence. Neither pass-fail from flight training nor previous college attendance showed a birth - order effect. (Author)

Cascading second-order nonlinear processes in a lithium niobate-on-insulator microdisk.

PubMed

Liu, Shijie; Zheng, Yuanlin; Chen, Xianfeng

2017-09-15

Whispering-gallery-mode (WGM) microcavities are very important in both fundamental science and practical applications, among which on-chip second-order nonlinear microresonators play an important role in integrated photonic functionalities. Here we demonstrate resonant second-harmonic generation (SHG) and cascaded third-harmonic generation (THG) in a lithium niobate-on-insulator (LNOI) microdisk resonator. Efficient SHG in the visible range was obtained with only several mW input powers at telecom wavelengths. THG was also observed through a cascading process, which reveals simultaneous phase matching and strong mode coupling in the resonator. Cascading of second-order nonlinear processes gives rise to an effectively large third-order nonlinearity, which makes on-chip second-order nonlinear microresonators a promising frequency converter for integrated nonlinear photonics.

Emergence of power-law scalings in shock-driven mixing transition

NASA Astrophysics Data System (ADS)

Vorobieff, Peter; Wayne, Patrick; Olmstead, Dell; Simons, Dylan; Truman, C. Randall; Kumar, Sanjay

2016-11-01

We present an experimental study of transition to turbulence due to shock-driven instability evolving on an initially cylindrical, diffuse density interface between air and a mixture of sulfur hexafluoride (SF6) and acetone. The plane of the shock is at an initial angle θ with the axis of the heavy-gas cylinder. We present the cases of planar normal (θ = 0) and oblique (θ =20°) shock interaction with the initial conditions. Flow is visualized in two perpendicular planes with planar laser-induced fluorescence (PLIF) triggered in acetone with a pulsed ultraviolet laser. Statistics of the flow are characterized in terms of the second-order structure function of the PLIF intensity. As instabilities in the flow evolve, the structure functions begin to develop power-law scalings, at late times manifesting over a range of scales spanning more than two orders of magnitude. We discuss the effects of the initial conditions on the emergence of these scalings, comparing the fully three-dimensional case (oblique shock interaction) with the quasi-two-dimensional case (planar normal shock interaction). We also discuss the flow anisotropy apparent in statistical differences in data from the two visualization planes. This work is funded by NNSA Grant DE-NA0002913.

Connectivity of Photosystem II Is the Physical Basis of Retrapping in Photosynthetic Thermoluminescence

PubMed Central

Tyystjärvi, Esa; Rantamäki, Susanne; Tyystjärvi, Joonas

2009-01-01

Energy transfer between photosystem II (PSII) centers is known from previous fluorescence studies. We have studied the theoretical consequences of energetic connectivity of PSII centers on photosynthetic thermoluminescence (TL) and predict that connectivity affects the TL Q band. First, connectivity is expected to make the Q band wider and more symmetric than an ideal first-order TL band. Second, the presence of closed PSII centers in an energetically connected group of PSII centers is expected to lower the probability that an exciton originating in a recombination reaction becomes retrapped. The latter effect would shift the Q band toward lower temperature, and the shift would be greater the higher the percentage of closed PSII centers at the beginning of the measurement. These effects can be generalized as second-order effects, as they make the Q band resemble the second-order TL bands obtained from semiconducting solids. We applied the connected-units model of chlorophyll fluorescence to derive equations for quantifying the second-order effects in TL. To test the effect of the initial proportion of closed reaction centers, we measured the Q band with different intensities of the excitation flash and found that the peak position changed by 2.5°C toward higher temperature when the flash intensity was lowered from saturating to 0.39% of saturating. The result shows that energy transfer between reaction centers of PSII forms the physical basis of retrapping in photosynthetic TL. The second-order effects partially explain the deviation of the form of the Q band from ideal first-order TL. PMID:19413979

Thermodynamic properties of diamond and wurtzite model fluids from computer simulation and thermodynamic perturbation theory

NASA Astrophysics Data System (ADS)

Zhou, S.; Solana, J. R.

2018-03-01

Monte Carlo NVT simulations have been performed to obtain the thermodynamic and structural properties and perturbation coefficients up to third order in the inverse temperature expansion of the Helmholtz free energy of fluids with potential models proposed in the literature for diamond and wurtzite lattices. These data are used to analyze performance of a coupling parameter series expansion (CPSE). The main findings are summarized as follows, (1) The CPSE provides accurate predictions of the first three coefficient in the inverse temperature expansion of Helmholtz free energy for the potential models considered and the thermodynamic properties of these fluids are predicted more accurately when the CPSE is truncated at second or third order. (2) The Barker-Henderson (BH) recipe is appropriate for determining the effective hard sphere diameter for strongly repulsive potential cores, but its performance worsens with increasing the softness of the potential core. (3) For some thermodynamic properties the first-order CPSE works better for the diamond potential, whose tail is dominated by repulsive interactions, than for the potential, whose tail is dominated by attractive interactions. However, the first-order CPSE provides unsatisfactory results for the excess internal energy and constant-volume excess heat capacity for the two potential models.

Second-Order Conditioning of Human Causal Learning

ERIC Educational Resources Information Center

Jara, Elvia; Vila, Javier; Maldonado, Antonio

2006-01-01

This article provides the first demonstration of a reliable second-order conditioning (SOC) effect in human causal learning tasks. It demonstrates the human ability to infer relationships between a cause and an effect that were never paired together during training. Experiments 1a and 1b showed a clear and reliable SOC effect, while Experiments 2a…

Removal of ammonium ion from water by Na-rich birnessite: Performance and mechanisms.

PubMed

Cheng, Ya; Huang, Tinglin; Shi, Xinxin; Wen, Gang; Sun, Yuankui

2017-07-01

Na-rich birnessite (NRB) was synthesized by a simple synthesis method and used as a high-efficiency adsorbent for the removal of ammonium ion (NH 4 + ) from aqueous solution. In order to demonstrate the adsorption performance of the synthesized material, the effects of contact time, pH, initial ammonium ion concentration, and temperature were investigated. Adsorption kinetics showed that the adsorption behavior followed the pseudo second-order kinetic model. The equilibrium adsorption data were fitted to Langmuir and Freundlich adsorption models and the model parameters were evaluated. The monolayer adsorption capacity of the adsorbent, as obtained from the Langmuir isotherm, was 22.61mg NH 4 + -N/g at 283K. Thermodynamic analyses showed that the adsorption was spontaneous and that it was also a physisorption process. Our data revealed that the higher NH 4 + adsorption capacity could be primarily attributed to the water absorption process and electrostatic interaction. Particularly, the high surface hydroxyl-content of NRB enables strong interactions with ammonium ion. The results obtained in this study illustrate that the NRB is expected to be an effective and economically viable adsorbent for ammonium ion removal from aqueous system. Copyright © 2016. Published by Elsevier B.V.

Significance of distinct electron-correlation effects in determining the (P ,T )-odd electric dipole moment of 171Yb

NASA Astrophysics Data System (ADS)

Sahoo, B. K.; Singh, Yashpal

2017-06-01

The parity and time-reversal violating electric dipole moment (EDM) of 171Yb is calculated accounting for the electron-correlation effects over the Dirac-Hartree-Fock method in the relativistic Rayleigh-Schrödinger many-body perturbation theory, with the second- [MBPT(2) method] and third-order [MBPT(3) method] approximations, and two variants of all-order relativistic many-body approaches, in the random phase approximation (RPA) and coupled-cluster (CC) method with singles and doubles (CCSD method) framework. We consider electron-nucleus tensor-pseudotensor (T-PT) and nuclear Schiff moment (NSM) interactions as the predominant sources that induce EDM in a diamagnetic atomic system. Our results from the CCSD method to EDM (da) of 171Yb due to the T-PT and NSM interactions are found to be da=4.85 (6 ) ×10-20<σ > CT|e | cm and da=2.89 (4 ) ×10-17S /(|e |fm3) , respectively, where CT is the T-PT coupling constant and S is the NSM. These values differ significantly from the earlier calculations. The reason for the same has been attributed to large correlation effects arising through non-RPA type of interactions among the electrons in this atom that are observed by analyzing the differences in the RPA and CCSD results. This has been further scrutinized from the MBPT(2) and MBPT(3) results and their roles have been demonstrated explicitly.

First-Order Quantum Phase Transition for Dicke Model Induced by Atom-Atom Interaction

NASA Astrophysics Data System (ADS)

Zhao, Xiu-Qin; Liu, Ni; Liang, Jiu-Qing

2017-05-01

In this article, we use the spin coherent state transformation and the ground state variational method to theoretically calculate the ground function. In order to consider the influence of the atom-atom interaction on the extended Dicke model’s ground state properties, the mean photon number, the scaled atomic population and the average ground energy are displayed. Using the self-consistent field theory to solve the atom-atom interaction, we discover the system undergoes a first-order quantum phase transition from the normal phase to the superradiant phase, but a famous Dicke-type second-order quantum phase transition without the atom-atom interaction. Meanwhile, the atom-atom interaction makes the phase transition point shift to the lower atom-photon collective coupling strength. Supported by the National Natural Science Foundation of China under Grant Nos. 11275118, 11404198, 91430109, 61505100, 51502189, and the Scientific and Technological Innovation Programs of Higher Education Institutions in Shanxi Province (STIP) under Grant No. 2014102, and the Launch of the Scientific Research of Shanxi University under Grant No. 011151801004, and the National Fundamental Fund of Personnel Training under Grant No. J1103210. The Natural Science Foundation of Shanxi Province under Grant No. 2015011008

Molecular and Cellular Mechanisms of Sperm-Oocyte Interactions Opinions Relative to in Vitro Fertilization (IVF)

PubMed Central

Anifandis, George; Messini, Christina; Dafopoulos, Konstantinos; Sotiriou, Sotiris; Messinis, Ioannis

2014-01-01

One of the biggest prerequisites for pregnancy is the fertilization step, where a human haploid spermatozoon interacts and penetrates one haploid oocyte in order to produce the diploid zygote. Although fertilization is defined by the presence of two pronuclei and the extraction of the second polar body the process itself requires preparation of both gametes for fertilization to take place at a specific time. These preparations include a number of consecutive biochemical and molecular events with the help of specific molecules and with the consequential interaction between the two gametes. These events take place at three different levels and in a precise order, where the moving spermatozoon penetrates (a) the outer vestments of the oocyte, known as the cumulus cell layer; (b) the zona pellucida (ZP); where exocytosis of the acrosome contents take place and (c) direct interaction of the spermatozoon with the plasma membrane of the oocyte, which involves a firm adhesion of the head of the spermatozoon with the oocyte plasma membrane that culminates with the fusion of both sperm and oocyte membranes (Part I). After the above interactions, a cascade of molecular signal transductions is initiated which results in oocyte activation. Soon after the entry of the first spermatozoon into the oocyte and oocyte activation, the oocyte’s coat (the ZP) and the oocyte’s plasma membrane seem to change quickly in order to initiate a fast block to a second spermatozoon (Part II). Sometimes, two spermatozoa fuse with one oocyte, an incidence of 1%–2%, resulting in polyploid fetuses that account for up to 10%–20% of spontaneously aborted human conceptuses. The present review aims to focus on the first part of the human sperm and oocyte interactions, emphasizing the latest molecular and cellular mechanisms controlling this process. PMID:25054321

Molecular and cellular mechanisms of sperm-oocyte interactions opinions relative to in vitro fertilization (IVF).

PubMed

Anifandis, George; Messini, Christina; Dafopoulos, Konstantinos; Sotiriou, Sotiris; Messinis, Ioannis

2014-07-22

One of the biggest prerequisites for pregnancy is the fertilization step, where a human haploid spermatozoon interacts and penetrates one haploid oocyte in order to produce the diploid zygote. Although fertilization is defined by the presence of two pronuclei and the extraction of the second polar body the process itself requires preparation of both gametes for fertilization to take place at a specific time. These preparations include a number of consecutive biochemical and molecular events with the help of specific molecules and with the consequential interaction between the two gametes. These events take place at three different levels and in a precise order, where the moving spermatozoon penetrates (a) the outer vestments of the oocyte, known as the cumulus cell layer; (b) the zona pellucida (ZP); where exocytosis of the acrosome contents take place and (c) direct interaction of the spermatozoon with the plasma membrane of the oocyte, which involves a firm adhesion of the head of the spermatozoon with the oocyte plasma membrane that culminates with the fusion of both sperm and oocyte membranes (Part I). After the above interactions, a cascade of molecular signal transductions is initiated which results in oocyte activation. Soon after the entry of the first spermatozoon into the oocyte and oocyte activation, the oocyte's coat (the ZP) and the oocyte's plasma membrane seem to change quickly in order to initiate a fast block to a second spermatozoon (Part II). Sometimes, two spermatozoa fuse with one oocyte, an incidence of 1%-2%, resulting in polyploid fetuses that account for up to 10%-20% of spontaneously aborted human conceptuses. The present review aims to focus on the first part of the human sperm and oocyte interactions, emphasizing the latest molecular and cellular mechanisms controlling this process.

Orbitally invariant internally contracted multireference unitary coupled cluster theory and its perturbative approximation: theory and test calculations of second order approximation.

PubMed

Chen, Zhenhua; Hoffmann, Mark R

2012-07-07

A unitary wave operator, exp (G), G(+) = -G, is considered to transform a multiconfigurational reference wave function Φ to the potentially exact, within basis set limit, wave function Ψ = exp (G)Φ. To obtain a useful approximation, the Hausdorff expansion of the similarity transformed effective Hamiltonian, exp (-G)Hexp (G), is truncated at second order and the excitation manifold is limited; an additional separate perturbation approximation can also be made. In the perturbation approximation, which we refer to as multireference unitary second-order perturbation theory (MRUPT2), the Hamiltonian operator in the highest order commutator is approximated by a Mo̸ller-Plesset-type one-body zero-order Hamiltonian. If a complete active space self-consistent field wave function is used as reference, then the energy is invariant under orbital rotations within the inactive, active, and virtual orbital subspaces for both the second-order unitary coupled cluster method and its perturbative approximation. Furthermore, the redundancies of the excitation operators are addressed in a novel way, which is potentially more efficient compared to the usual full diagonalization of the metric of the excited configurations. Despite the loss of rigorous size-extensivity possibly due to the use of a variational approach rather than a projective one in the solution of the amplitudes, test calculations show that the size-extensivity errors are very small. Compared to other internally contracted multireference perturbation theories, MRUPT2 only needs reduced density matrices up to three-body even with a non-complete active space reference wave function when two-body excitations within the active orbital subspace are involved in the wave operator, exp (G). Both the coupled cluster and perturbation theory variants are amenable to large, incomplete model spaces. Applications to some widely studied model systems that can be problematic because of geometry dependent quasidegeneracy, H4, P4, and BeH(2), are performed in order to test the new methods on problems where full configuration interaction results are available.

Evolutionary Establishment of Moral and Double Moral Standards through Spatial Interactions

PubMed Central

Helbing, Dirk; Szolnoki, Attila; Perc, Matjaž; Szabó, György

2010-01-01

Situations where individuals have to contribute to joint efforts or share scarce resources are ubiquitous. Yet, without proper mechanisms to ensure cooperation, the evolutionary pressure to maximize individual success tends to create a tragedy of the commons (such as over-fishing or the destruction of our environment). This contribution addresses a number of related puzzles of human behavior with an evolutionary game theoretical approach as it has been successfully used to explain the behavior of other biological species many times, from bacteria to vertebrates. Our agent-based model distinguishes individuals applying four different behavioral strategies: non-cooperative individuals (“defectors”), cooperative individuals abstaining from punishment efforts (called “cooperators” or “second-order free-riders”), cooperators who punish non-cooperative behavior (“moralists”), and defectors, who punish other defectors despite being non-cooperative themselves (“immoralists”). By considering spatial interactions with neighboring individuals, our model reveals several interesting effects: First, moralists can fully eliminate cooperators. This spreading of punishing behavior requires a segregation of behavioral strategies and solves the “second-order free-rider problem”. Second, the system behavior changes its character significantly even after very long times (“who laughs last laughs best effect”). Third, the presence of a number of defectors can largely accelerate the victory of moralists over non-punishing cooperators. Fourth, in order to succeed, moralists may profit from immoralists in a way that appears like an “unholy collaboration”. Our findings suggest that the consideration of punishment strategies allows one to understand the establishment and spreading of “moral behavior” by means of game-theoretical concepts. This demonstrates that quantitative biological modeling approaches are powerful even in domains that have been addressed with non-mathematical concepts so far. The complex dynamics of certain social behaviors become understandable as the result of an evolutionary competition between different behavioral strategies. PMID:20454464

Role of dimensionality in Axelrod's model for the dissemination of culture

NASA Astrophysics Data System (ADS)

Klemm, Konstantin; Eguíluz, Víctor M.; Toral, Raúl; Miguel, Maxi San

2003-09-01

We analyze a model of social interaction in one- and two-dimensional lattices for a moderate number of features. We introduce an order parameter as a function of the overlap between neighboring sites. In a one-dimensional chain, we observe that the dynamics is consistent with a second-order transition, where the order parameter changes continuously and the average domain diverges at the transition point. However, in a two-dimensional lattice the order parameter is discontinuous at the transition point characteristic of a first-order transition between an ordered and a disordered state.

New second order Mumford-Shah model based on Γ-convergence approximation for image processing

NASA Astrophysics Data System (ADS)

Duan, Jinming; Lu, Wenqi; Pan, Zhenkuan; Bai, Li

2016-05-01

In this paper, a second order variational model named the Mumford-Shah total generalized variation (MSTGV) is proposed for simultaneously image denoising and segmentation, which combines the original Γ-convergence approximated Mumford-Shah model with the second order total generalized variation (TGV). For image denoising, the proposed MSTGV can eliminate both the staircase artefact associated with the first order total variation and the edge blurring effect associated with the quadratic H1 regularization or the second order bounded Hessian regularization. For image segmentation, the MSTGV can obtain clear and continuous boundaries of objects in the image. To improve computational efficiency, the implementation of the MSTGV does not directly solve its high order nonlinear partial differential equations and instead exploits the efficient split Bregman algorithm. The algorithm benefits from the fast Fourier transform, analytical generalized soft thresholding equation, and Gauss-Seidel iteration. Extensive experiments are conducted to demonstrate the effectiveness and efficiency of the proposed model.

An analytical equation of state for describing isotropic-nematic phase equilibria of Lennard-Jones chain fluids with variable degree of molecular flexibility

NASA Astrophysics Data System (ADS)

van Westen, Thijs; Oyarzún, Bernardo; Vlugt, Thijs J. H.; Gross, Joachim

2015-06-01

We develop an equation of state (EoS) for describing isotropic-nematic (IN) phase equilibria of Lennard-Jones (LJ) chain fluids. The EoS is developed by applying a second order Barker-Henderson perturbation theory to a reference fluid of hard chain molecules. The chain molecules consist of tangentially bonded spherical segments and are allowed to be fully flexible, partially flexible (rod-coil), or rigid linear. The hard-chain reference contribution to the EoS is obtained from a Vega-Lago rescaled Onsager theory. For the description of the (attractive) dispersion interactions between molecules, we adopt a segment-segment approach. We show that the perturbation contribution for describing these interactions can be divided into an "isotropic" part, which depends only implicitly on orientational ordering of molecules (through density), and an "anisotropic" part, for which an explicit dependence on orientational ordering is included (through an expansion in the nematic order parameter). The perturbation theory is used to study the effect of chain length, molecular flexibility, and attractive interactions on IN phase equilibria of pure LJ chain fluids. Theoretical results for the IN phase equilibrium of rigid linear LJ 10-mers are compared to results obtained from Monte Carlo simulations in the isobaric-isothermal (NPT) ensemble, and an expanded formulation of the Gibbs-ensemble. Our results show that the anisotropic contribution to the dispersion attractions is irrelevant for LJ chain fluids. Using the isotropic (density-dependent) contribution only (i.e., using a zeroth order expansion of the attractive Helmholtz energy contribution in the nematic order parameter), excellent agreement between theory and simulations is observed. These results suggest that an EoS contribution for describing the attractive part of the dispersion interactions in real LCs can be obtained from conventional theoretical approaches designed for isotropic fluids, such as a Perturbed-Chain Statistical Associating Fluid Theory approach.

Enhancing Magnetic Functionality with Scandium: Breaking Stereotypes in the Design of Rare Earth Materials

DOE PAGES

Mudryk, Yaroslav; Paudyal, Durga; Liu, Jing; ...

2017-04-11

Replacement of strongly magnetic gadolinium with weakly magnetic scandium unexpectedly enhances ferromagnetic interactions in (Gd 1–xSc x) 5Ge 4. Based upon this counterintuitive experimental finding we demonstrate the unique role 3d 1 electrons of scandium atoms play in mediating magnetic interactions between the gadolinium atoms from the neighboring layers in the Sm 5Ge 4-type crystal lattice. Scandium substitutions at and below 20% rapidly increase the Curie temperature, TC, of the Gd 5Ge 4 parent, eliminate both the kinetic arrest and hysteresis, and drastically improve reversibility of the first-order magnetostructural transformation at T C. In agreement with first-principles predictions, higher thanmore » 20% Sc leads to the formation of a closely related Pu 5Rh 4-type structure where the first-order magnetostructural transformation is replaced by a conventional second-order ferromagnetic ordering that remains accompanied by a continuous rearrangement of the crystal lattice. In conclusion, comparison of two materials with similar structures and compositions shows that significantly stronger magnetocaloric effect occurs in the first-order material, which also shows very small hysteresis. Furthermore, we demonstrate that a behavior of a specific interatomic distance can predict anomalous physical properties in a series of alloys where compositional dependence of lattice parameters suggests a rather trivial solid solubility and uninteresting magnetism.« less

Granular segregation driven by particle interactions.

PubMed

Lozano, C; Zuriguel, I; Garcimartín, A; Mullin, T

2015-05-01

We report the results of an experimental study of particle-particle interactions in a horizontally shaken granular layer that undergoes a second order phase transition from a binary gas to a segregation liquid as the packing fraction C is increased. By focusing on the behavior of individual particles, the effect of C is studied on (1) the process of cluster formation, (2) cluster dynamics, and (3) cluster destruction. The outcomes indicate that the segregation is driven by two mechanisms: attraction between particles with the same properties and random motion with a characteristic length that is inversely proportional to C. All clusters investigated are found to be transient and the probability distribution functions of the separation times display a power law tail, indicating that the splitting probability decreases with time.

Nuclear spin relaxation in ligands outside of the first coordination sphere in a gadolinium (III) complex: Effects of intermolecular forces

NASA Astrophysics Data System (ADS)

Kruk, Danuta; Kowalewski, Jozef

2002-07-01

This article describes paramagnetic relaxation enhancement (PRE) in systems with high electron spin, S, where there is molecular interaction between a paramagnetic ion and a ligand outside of the first coordination sphere. The new feature of our treatment is an improved handling of the electron-spin relaxation, making use of the Redfield theory. Following a common approach, a well-defined second coordination sphere is assumed, and the PRE contribution from these more distant and shorter-lived ligands is treated in a way similar to that used for the first coordination sphere. This model is called "ordered second sphere," OSS. In addition, we develop here a formalism similar to that of Hwang and Freed [J. Chem. Phys. 63, 4017 (1975)], but accounting for the electron-spin relaxation effects. We denote this formalism "diffuse second sphere," DSS. The description of the dynamics of the intermolecular dipole-dipole interaction is based on the Smoluchowski equation, with a potential of mean force related to the radial distribution function. We have used a finite-difference method to calculate numerically a correlation function for translational motion, taking into account the intermolecular forces leading to an arbitrary radial distribution of the ligand protons. The OSS and DSS models, including the Redfield description of the electron-spin relaxation, were used to interpret the PRE in an aqueous solution of a slowly rotating gadolinium (III) complex (S=7/2) bound to a protein.

Relativistic effects in the intermolecular interaction-induced nuclear magnetic resonance parameters of xenon dimer.

PubMed

Hanni, Matti; Lantto, Perttu; Ilias, Miroslav; Jensen, Hans Jorgen Aagaard; Vaara, Juha

2007-10-28

Relativistic effects on the (129)Xe nuclear magnetic resonance shielding and (131)Xe nuclear quadrupole coupling (NQC) tensors are examined in the weakly bound Xe(2) system at different levels of theory including the relativistic four-component Dirac-Hartree-Fock (DHF) method. The intermolecular interaction-induced binary chemical shift delta, the anisotropy of the shielding tensor Deltasigma, and the NQC constant along the internuclear axis chi( parallel) are calculated as a function of the internuclear distance. DHF shielding calculations are carried out using gauge-including atomic orbitals. For comparison, the full leading-order one-electron Breit-Pauli perturbation theory (BPPT) is applied using a common gauge origin. Electron correlation effects are studied at the nonrelativistic (NR) coupled-cluster singles and doubles with perturbational triples [CCSD(T)] level of theory. The fully relativistic second-order Moller-Plesset many-body perturbation (DMP2) theory is used to examine the cross coupling between correlation and relativity on NQC. The same is investigated for delta and Deltasigma by BPPT with a density functional theory model. A semiquantitative agreement between the BPPT and DHF binary property curves is obtained for delta and Deltasigma in Xe(2). For these properties, the currently most complete theoretical description is obtained by a piecewise approximation where the uncorrelated relativistic DHF results obtained close to the basis-set limit are corrected, on the one hand, for NR correlation effects and, on the other hand, for the BPPT-based cross coupling of relativity and correlation. For chi( parallel), the fully relativistic DMP2 results obtain a correction for NR correlation effects beyond MP2. The computed temperature dependence of the second virial coefficient of the (129)Xe nuclear shielding is compared to experiment in Xe gas. Our best results, obtained with the piecewise approximation for the binary chemical shift combined with the previously published state of the art theoretical potential energy curve for Xe(2), are in excellent agreement with the experiment for the first time.

Genetical Analysis of Chromosomal Interaction Effects on the Activities of the Glucose 6-Phosphate and 6-Phosphogluconate Dehydrogenases in DROSOPHILA MELANOGASTER

PubMed Central

Miyashita, Naohiko; Laurie-Ahlberg, C. C.

1984-01-01

By combining ten second and ten third chromosomes, we investigated chromosomal interaction with respect to the action of the modifier factors on G6PD and 6PGD activities in Drosophila melanogaster. Analysis of variance revealed that highly significant chromosomal interaction exists for both enzyme activities. From the estimated variance components, it was concluded that the variation in enzyme activity attributed to the interaction is as great as the variation attributed to the second chromosome but less than attributed to the third chromosome. The interaction is not explained by the variation of body size (live weight). The interaction is generated from both the lack of correlation of second chromosomes for third chromosome backgrounds and the heterogeneous variance of second chromosomes for different third chromosome backgrounds. Large and constant correlation between G6PD and 6PGD activities were found for third chromosomes with any second chromosome background, whereas the correlations for second chromosomes were much smaller and varied considerably with the third chromosome background. This result suggests that the activity modifiers on the second chromosome are under the influence of third chromosome factors. PMID:6425115

Next generation of novel psychoactive substances on the horizon - A complex problem to face.

PubMed

Zawilska, Jolanta B; Andrzejczak, Dariusz

2015-12-01

The last decade has seen a rapid and continuous growth in the availability and use of novel psychoactive substances (NPS) across the world. Although various products are labeled with warnings "not for human consumption", they are intended to mimic psychoactive effects of illicit drugs of abuse. Once some compounds become regulated, new analogues appear in order to satisfy consumers' demands and at the same time to avoid criminalization. This review presents updated information on the second generation of NPS, introduced as replacements of the already banned substances from this class, focusing on their pharmacological properties and metabolism, routes of administration, and effects in humans. Literature search, covering years 2013-2015, was performed using the following keywords alone or in combination: "novel psychoactive substances", "cathinones", "synthetic cannabinoids", "benzofurans", "phenethylamines", "2C-drugs", "NBOMe", "methoxetamine", "opioids", "toxicity", and "metabolism". More than 400 NPS have been reported in Europe, with 255 detected in 2012-2014. The most popular are synthetic cannabimimetics and psychostimulant cathinones; use of psychedelics and opioids is less common. Accumulating experimental and clinical data indicate that potential harms associated with the use of second generation NPS could be even more serious than those described for the already banned drugs. NPS are constantly emerging on the illicit drug market and represent an important health problem. A significant amount of research is needed in order to fully quantify both the short and long term effects of the second generation NPS, and their interaction with other drugs of abuse. Copyright © 2015 Elsevier Ireland Ltd. All rights reserved.

Stabilizing effect of citrate buffer on the photolysis of riboflavin in aqueous solution

PubMed Central

Ahmad, Iqbal; Sheraz, Muhammad Ali; Ahmed, Sofia; Kazi, Sadia Hafeez; Mirza, Tania; Aminuddin, Mohammad

2011-01-01

In the present investigation the photolysis of riboflavin (RF) in the presence of citrate species at pH 4.0–7.0 has been studied. A specific multicomponent spectrophotometric method has been used to assay RF in the presence of photoproducts during the reactions. The overall first-order rate constants (kobs) for the photolysis of RF range from 0.42 to 1.08×10–2 min−1 in the region. The values of kobs have been found to decrease with an increase in citrate concentration indicating an inhibitory effect of these species on the rate of reaction. The second-order rate constants for the interaction of RF with total citrate species causing inhibition range from 1.79 to 5.65×10–3 M−1 min−1 at pH 4.0–7.0. The log k–pH profiles for the reactions at 0.2–1.0 M citrate concentration show a gradual decrease in kobs and the value at 1.0 M is more than half compared to that of k0, i.e., in the absence of buffer, at pH 5.0. Divalent citrate ions cause a decrease in RF fluorescence due to the quenching of the excited singlet state resulting in a decrease in the rate of reaction and consequently leading to the stabilization of RF solutions. The greater quenching of fluorescence at pH 4.0 compared to that of 7.0 is in accordance with the greater concentration of divalent citrate ions (99.6%) at that pH. The trivalent citrate ions exert a greater inhibitory effect on the rate of RF photolysis compared to that of the divalent citrate ions probably as a result of excited triplet state quenching. The values of second-order rate constants for the interaction of divalent and trivalent citrate ions are 0.44×10–2 and 1.06×10–3 M–1 min–1, respectively, indicating that the trivalent ions exert a greater stabilizing effect, compared to the divalent ions, on RF solutions. PMID:25755977

COLLABORATIVE RESEARCH AND DEVELOPMENT (CR&D) Delivery Order 0034: Aircraft Coatings Modeling and Simulation

DTIC Science & Technology

2008-03-01

bonded potentials used. The interactions between the beads were described using 6-12 Lennard - Jones (LJ) potential (Equation (1)) with a 2.5 d cutoff...in Lennard - Jones potential for the non-bonded interactions is at 1.12 d in line with the second peak. The remainder of the g(r)chain-chain has...Simulator). 40 Lennard - Jones and Coulombic interactions for pairs of organic atoms were computed using a switching function with inner and outer cutoffs of

Coherent generation of symmetry-forbidden phonons by light-induced electron-phonon interactions in magnetite

NASA Astrophysics Data System (ADS)

Borroni, S.; Baldini, E.; Katukuri, V. M.; Mann, A.; Parlinski, K.; Legut, D.; Arrell, C.; van Mourik, F.; Teyssier, J.; Kozlowski, A.; Piekarz, P.; Yazyev, O. V.; Oleś, A. M.; Lorenzana, J.; Carbone, F.

2017-09-01

Symmetry breaking across phase transitions often causes changes in selection rules and emergence of optical modes which can be detected via spectroscopic techniques or generated coherently in pump-probe experiments. In second-order or weakly first-order transitions, fluctuations of the ordering field are present above the ordering temperature, giving rise to intriguing precursor phenomena, such as critical opalescence. Here, we demonstrate that in magnetite (Fe3O4 ) light excitation couples to the critical fluctuations of the charge order and coherently generates structural modes of the ordered phase above the critical temperature of the Verwey transition. Our findings are obtained by detecting coherent oscillations of the optical constants through ultrafast broadband spectroscopy and analyzing their dependence on temperature. To unveil the coupling between the structural modes and the electronic excitations, at the origin of the Verwey transition, we combine our results from pump-probe experiments with spontaneous Raman scattering data and theoretical calculations of both the phonon dispersion curves and the optical constants. Our methodology represents an effective tool to study the real-time dynamics of critical fluctuations across phase transitions.

Vibrational properties of the amide group in acetanilide: A molecular-dynamics study

NASA Astrophysics Data System (ADS)

Campa, Alessandro; Giansanti, Andrea; Tenenbaum, Alexander

1987-09-01

A simplified classical model of acetanilide crystal is built in order to study the mechanisms of vibrational energy transduction in a hydrogen-bonded solid. The intermolecular hydrogen bond is modeled by an electrostatic interaction between neighboring excess charges on hydrogen and oxygen atoms. The intramolecular interaction in the peptide group is provided by a dipole-charge interaction. Forces are calculated up to second-order terms in the atomic displacements from equilibrium positions; the model is thus a chain of nonlinear coupled oscillators. Numerical molecular-dynamics experiments are performed on chain segments of five molecules. The dynamics is ordered, at all temperatures. Energy is widely exchanged between the stretching and the bending of the N-H bond, with characteristic times of the order of 0.2 ps. Energy transduction through the H bond is somewhat slower and of smaller amplitude, and is strongly reduced when the energies of the two bound molecules are very different: This could reduce the dissipation of localized energy fluctuations.

Multi-Group Covariance and Mean Structure Modeling of the Relationship between the WAIS-III Common Factors and Sex and Educational Attainment in Spain

ERIC Educational Resources Information Center

Dolan, Conor V.; Colom, Roberto; Abad, Francisco J.; Wicherts, Jelte M.; Hessen, David J.; van de Sluis, Sophie

2006-01-01

We investigated sex effects and the effects of educational attainment (EA) on the covariance structure of the WAIS-III in a subsample of the Spanish standardization data. We fitted both first order common factor models and second order common factor models. The latter include general intelligence ("g") as a second order common factor.…

Testing the gravitational inverse-square law at centimeter scales

NASA Astrophysics Data System (ADS)

Bonicalzi, Ricco

Many attempts to unify gravity with the Standard Model entail a gravitational inverse-square-law violation (ISLV) at some low level. This dissertation reports on the initial phase of a torsion-pendulum null experiment searching for such a violation in the interaction between two macroscopic bodies with a characteristic separation of 12 cm. Central to the experimental design is the special configuration of the mass distributions of both the pendulum and source mass to provide high-sensitivity to the horizontal gradient of the Laplacian of the interaction potential (a signature of ISLV), while strongly suppressing coupling through Newtonian gravity. Specifically, this design ensures that gravitational systematic effects arise only at second order in the fabrication errors of the pendulum and source mass. A key aspect of this work is the choice of the second-harmonic amplitude of pendulum oscillation as the torque observable, instead of the traditional oscillation frequency. This relatively recent torsion-pendulum method is markedly less sensitive to changes in torsion-fiber temperature and enables the ambient-temperature instrumentation of the initial phase to achieve necessary noise performance without heroic efforts to stabilize temperature. As details of the second-harmonic method have not yet been published, the presentation here dwells on a number of subtleties involved in analyzing the data. Experimental results are reported assuming a Yukawa-type interaction anomaly, where a is the strength of the Yukawa term relative to Newtonian gravity. A preliminary set of 34 data runs, each around a day in duration, produced a value of alpha = (-6.3 +/- 7.5) x 10-5. In the absence of significant systematic effects, even this interim result would have placed tighter bounds on ISLV than previously appearing in the literature. Unfortunately, an accelerated Department of Energy deadline for demolition of our Hanford laboratory facility compelled a shift of focus to the principal phase of this experiment before resolving two apparently marginal, but significant sources of systematic error. These and resolved systematic effects are discussed in the context of the second-harmonic method.

Quantum carpets in a one-dimensional tilted optical lattices

NASA Astrophysics Data System (ADS)

Parra Murillo, Carlos Alberto; Muã+/-Oz Arias, Manuel Humberto; Madroã+/-Ero, Javier

A unit filling Bose-Hubbard Hamiltonian embedded in a strong Stark field is studied in the off-resonant regime inhibiting single- and many-particle first-order tunneling resonances. We investigate the occurrence of coherent dipole wavelike propagation along an optical lattice by means of an effective Hamiltonian accounting for second-order tunneling processes. It is shown that dipole wave function evolution in the short-time limit is ballistic and that finite-size effects induce dynamical self-interference patterns known as quantum carpets. We also present the effects of the border right after the first reflection, showing that the wave function diffuses normally with the variance changing linearly in time. This work extends the rich physical phenomenology of tilted one-dimensional lattice systems in a scenario of many interacting quantum particles, the so-called many-body Wannier-Stark system. The authors acknownledge the finantial support of the Universidad del Valle (project CI 7996). C. A. Parra-Murillo greatfully acknowledges the financial support of COLCIENCIAS (Grant 656).

[Effects of low molecular weight organic acids on redox reactions of mercury].

PubMed

Zhao, Shi-Bo; Sun, Rong-Guo; Wang, Ding-Yong; Wang, Xiao-Wen; Zhang, Cheng

2014-06-01

To study the effects of the main component of vegetation root exudates-low molecular weight organic acids on the redox reactions of mercury, laboratory experiments were conducted to investigate the roles of tartaric, citric, and succinic acid in the redox reactions of mercury, and to analyze their interaction mechanism. The results indicated that tartaric acid significantly stimulated the mercury reduction reaction, while citric acid had inhibitory effect. Succinic acid improved the reduction rate at low concentration, and inhibited the reaction at high concentration. The mercury reduction rate by tartaric acid treatment was second-order with respect to Hg2+ concentration, ranging from 0.0014 L x (ng x min)(-1) to 0.005 6 L x (ng x min)(-1). All three organic acids showed a capacity for oxidating Hg(0) in the early stage, but the oxidized Hg(0) was subsequently reduced. The oxidation capacity of the three organic acids was in the order of citric acid > tartaric acid > succinic acid.

Hope and Hopelessness: The Role of Hope in Buffering the Impact of Hopelessness on Suicidal Ideation

PubMed Central

Huen, Jenny M. Y.; Ip, Brian Y. T.; Ho, Samuel M. Y.; Yip, Paul S. F.

2015-01-01

Objectives The present study investigated whether hope and hopelessness are better conceptualized as a single construct of bipolar spectrum or two distinct constructs and whether hope can moderate the relationship between hopelessness and suicidal ideation. Methods Hope, hopelessness, and suicidal ideation were measured in a community sample of 2106 participants through a population-based household survey. Results Confirmatory factor analyses showed that a measurement model with separate, correlated second-order factors of hope and hopelessness provided a good fit to the data and was significantly better than that of the model collapsing hope and hopelessness into a single second-order factor. Negative binomial regression showed that hope and hopelessness interacted such that the effect of hopelessness on suicidal ideation was lower in individuals with higher hope than individuals with lower hope. Conclusions Hope and hopelessness are two distinct but correlated constructs. Hope can act as a resilience factor that buffers the impact of hopelessness on suicidal ideation. Inducing hope in people may be a promising avenue for suicide prevention. PMID:26107687

Multilocus analyses of seven candidate genes suggest interacting pathways for obesity-related traits in Brazilian populations.

PubMed

Angeli, Cláudia B; Kimura, Lilian; Auricchio, Maria T; Vicente, João P; Mattevi, Vanessa S; Zembrzuski, Verônica M; Hutz, Mara H; Pereira, Alexandre C; Pereira, Tiago V; Mingroni-Netto, Regina C

2011-06-01

We investigated whether variants in major candidate genes for food intake and body weight regulation contribute to obesity-related traits under a multilocus perspective. We studied 375 Brazilian subjects from partially isolated African-derived populations (quilombos). Seven variants displaying conflicting results in previous reports and supposedly implicated in the susceptibility of obesity-related phenotypes were investigated: β2-adrenergic receptor (ADRB2) (Arg16Gly), insulin induced gene 2 (INSIG2) (rs7566605), leptin (LEP) (A19G), LEP receptor (LEPR) (Gln223Arg), perilipin (PLIN) (6209T > C), peroxisome proliferator-activated receptor-γ (PPARG) (Pro12Ala), and resistin (RETN) (-420 C > G). Regression models as well as generalized multifactor dimensionality reduction (GMDR) were employed to test the contribution of individual effects and higher-order interactions to BMI and waist-hip ratio (WHR) variation and risk of overweight/obesity. The best multilocus association signal identified in the quilombos was further examined in an independent sample of 334 Brazilian subjects of European ancestry. In quilombos, only the PPARG polymorphism displayed significant individual effects (WHR variation, P = 0.028). No association was observed either with the risk of overweight/obesity (BMI ≥ 25 kg/m2), risk of obesity alone (BMI ≥ 30 kg/m2) or BMI variation. However, GMDR analyses revealed an interaction between the LEPR and ADRB2 polymorphisms (P = 0.009) as well as a third-order effect involving the latter two variants plus INSIG2 (P = 0.034) with overweight/obesity. Assessment of the LEPR-ADRB2 interaction in the second sample indicated a marginally significant association (P = 0.0724), which was further verified to be limited to men (P = 0.0118). Together, our findings suggest evidence for a two-locus interaction between the LEPR Gln223Arg and ADRB2 Arg16Gly variants in the risk of overweight/obesity, and highlight further the importance of multilocus effects in the genetic component of obesity.

Environmental constraints shaping constituent order in emerging communication systems: Structural iconicity, interactive alignment and conventionalization.

PubMed

Christensen, Peer; Fusaroli, Riccardo; Tylén, Kristian

2016-01-01

Where does linguistic structure come from? Recent gesture elicitation studies have indicated that constituent order (corresponding to for instance subject-verb-object, or SVO in English) may be heavily influenced by human cognitive biases constraining gesture production and transmission. Here we explore the alternative hypothesis that syntactic patterns are motivated by multiple environmental and social-interactional constraints that are external to the cognitive domain. In three experiments, we systematically investigate different motivations for structure in the gestural communication of simple transitive events. The first experiment indicates that, if participants communicate about different types of events, manipulation events (e.g. someone throwing a cake) and construction events (e.g. someone baking a cake), they spontaneously and systematically produce different constituent orders, SOV and SVO respectively, thus following the principle of structural iconicity. The second experiment shows that participants' choice of constituent order is also reliably influenced by social-interactional forces of interactive alignment, that is, the tendency to re-use an interlocutor's previous choice of constituent order, thus potentially overriding affordances for iconicity. Lastly, the third experiment finds that the relative frequency distribution of referent event types motivates the stabilization and conventionalization of a single constituent order for the communication of different types of events. Together, our results demonstrate that constituent order in emerging gestural communication systems is shaped and stabilized in response to multiple external environmental and social factors: structural iconicity, interactive alignment and distributional frequency. Copyright © 2015 Elsevier B.V. All rights reserved.

Amino acid residues in Anabaena ferredoxin crucial to interaction with ferredoxin-NADP+ reductase: site-directed mutagenesis and laser flash photolysis.

PubMed

Hurley, J K; Salamon, Z; Meyer, T E; Fitch, J C; Cusanovich, M A; Markley, J L; Cheng, H; Xia, B; Chae, Y K; Medina, M

1993-09-14

Ferredoxin (Fd) functions in photosynthesis to transfer electrons from photosystem I to ferredoxin-NADP+ reductase (FNR). We have made several site-directed mutants of Anabaena 7120 Fd and have used laser flash photolysis to investigate the effects of these mutations on the kinetics of reduction of oxidized Fd by deazariboflavin semiquinone (dRfH.) and the reduction of oxidized Anabaena FNR by reduced Fd. None of the mutations influenced the second-order rate constant for dRfH. reduction by more than a factor of 2, suggesting that the ability of the [2Fe-2S] cluster to participate in electron transfer was not seriously affected. In contrast, a surface charge reversal mutation, E94K, resulted in a 20,000-fold decrease in the second-order rate constant for electron transfer from Fd to FNR, whereas a similar mutation at an adjacent site, E95K, produced little or no change in reaction rate constant compared to wild-type Fd. Such a dramatic difference between contiguous surface mutations suggests a very precise surface complementarity at the protein-protein interface. Mutations introduced at F65 (F65I and F65A) also decreased the rate constant for the Fd/FNR electron transfer reaction by more than 3 orders of magnitude. Spectroscopic and thermodynamic measurements with both the E94 and F65 mutants indicated that the kinetic differences cannot be ascribed to changes in gross conformation, redox potential, or FNR binding constant but rather reflect the protein-protein interactions that control electron transfer. Several mutations at other sites in the vicinity of E94 and F65 (R42, T48, D68, and D69) resulted in little or no perturbation of the Fd/FNR interaction.(ABSTRACT TRUNCATED AT 250 WORDS)

Unique Pressure Dependence of the Order-Disorder Transition Temperature of a Series of PEP-PDMS Diblock Copolymers

NASA Astrophysics Data System (ADS)

Mortensen, K.; Almdal, K.; Schwahn, D.; Frielinghaus, H.

1997-03-01

Studies of the phase behavior of polymer systems has proven that the sensitivity to fluctuations is much more distinct than originally anticipated based on theoretical arguments. In blends of homo-polymers, studies have revealed that fluctuations give rise to significant re-normalized critical behavior. It has been argued that the free volume causes an entropic contribution to the Flory-Huggins interaction parameter, \\chi, and is thereby responsible for the re-normalized behavior. In block copolymers fluctuations have even more pronounced effects, as it changes the second order critical point at f=0.5 to first order and additional complex phases are stabilized. Measurements of the structure factor S(q) of PEP-PDMS diblock copolymers have revealed unique character in the phase-diagram with re-entrant ordered structure. Moreover, an unexpected singularity in the conformational compressibility, as identified from the peak-position, q, is observed. In contrary to binary polymer blends, pressure does not affect the Ginzburg number.

Electronic polarization effect on low-frequency infrared and Raman spectra of aprotic solvent: Molecular dynamics simulation study with charge response kernel by second order Møller-Plesset perturbation method

NASA Astrophysics Data System (ADS)

Isegawa, Miho; Kato, Shigeki

2007-12-01

Low-frequency infrared (IR) and depolarized Raman scattering (DRS) spectra of acetonitrile, methylene chloride, and acetone liquids are simulated via molecular dynamics calculations with the charge response kernel (CRK) model obtained at the second order Møller-Plesset perturbation (MP2) level. For this purpose, the analytical second derivative technique for the MP2 energy is employed to evaluate the CRK matrices. The calculated IR spectra reasonably agree with the experiments. In particular, the agreement is excellent for acetone because the present CRK model well reproduces the experimental polarizability in the gas phase. The importance of interaction induced dipole moments in characterizing the spectral shapes is stressed. The DRS spectrum of acetone is mainly discussed because the experimental spectrum is available only for this molecule. The calculated spectrum is close to the experiment. The comparison of the present results with those by the multiple random telegraph model is also made. By decomposing the polarizability anisotropy time correlation function to the contributions from the permanent, induced polarizability and their cross term, a discrepancy from the previous calculations is observed in the sign of permanent-induce cross term contribution. The origin of this discrepancy is discussed by analyzing the correlation functions for acetonitrile.

Second-order processing of four-stroke apparent motion.

PubMed

Mather, G; Murdoch, L

1999-05-01

In four-stroke apparent motion displays, pattern elements oscillate between two adjacent positions and synchronously reverse in contrast, but appear to move unidirectionally. For example, if rightward shifts preserve contrast but leftward shifts reverse contrast, consistent rightward motion is seen. In conventional first-order displays, elements reverse in luminance contrast (e.g. light elements become dark, and vice-versa). The resulting perception can be explained by responses in elementary motion detectors turned to spatio-temporal orientation. Second-order motion displays contain texture-defined elements, and there is some evidence that they excite second-order motion detectors that extract spatio-temporal orientation following the application of a non-linear 'texture-grabbing' transform by the visual system. We generated a variety of second-order four-stroke displays, containing texture-contrast reversals instead of luminance contrast reversals, and used their effectiveness as a diagnostic test for the presence of various forms of non-linear transform in the second-order motion system. Displays containing only forward or only reversed phi motion sequences were also tested. Displays defined by variation in luminance, contrast, orientation, and size were effective. Displays defined by variation in motion, dynamism, and stereo were partially or wholly ineffective. Results obtained with contrast-reversing and four-stroke displays indicate that only relatively simple non-linear transforms (involving spatial filtering and rectification) are available during second-order energy-based motion analysis.

Application of classical models of chirality to optical rectification

NASA Astrophysics Data System (ADS)

Wang, Xiao-Ou; Gong, Li-Jing; Li, Chun-Fei

2008-08-01

Classical models of chirality are used to investigate the optical rectification effect in chiral molecular media. Calculation of the zero frequency first hyperpolarizabilities of chiral molecules with different structures is performed and applied to the derivation of a dc electric-dipole polarization. The expression of second-order nonlinear static-electric-dipole susceptibilities is obtained by theoretical derivation in the isotropic chiral thin films. The microscopic mechanism producing optical rectification is analyzed in view of this calculation. We find that optical rectification is derived from interaction between the electric field gradient (spatial dispersion) and chiral molecules in optically active liquids and solution by our calculation, which is consistent with the result given by Woźniak and Wagnière [Opt. Commun. 114, 131 (1995)]: The optical rectification depends on the fourth-order electric-dipole susceptibilities.

Signatures of Pleiotropy, Economy and Convergent Evolution in a Domain-Resolved Map of Human–Virus Protein–Protein Interaction Networks

PubMed Central

Garamszegi, Sara; Franzosa, Eric A.; Xia, Yu

2013-01-01

A central challenge in host-pathogen systems biology is the elucidation of general, systems-level principles that distinguish host-pathogen interactions from within-host interactions. Current analyses of host-pathogen and within-host protein-protein interaction networks are largely limited by their resolution, treating proteins as nodes and interactions as edges. Here, we construct a domain-resolved map of human-virus and within-human protein-protein interaction networks by annotating protein interactions with high-coverage, high-accuracy, domain-centric interaction mechanisms: (1) domain-domain interactions, in which a domain in one protein binds to a domain in a second protein, and (2) domain-motif interactions, in which a domain in one protein binds to a short, linear peptide motif in a second protein. Analysis of these domain-resolved networks reveals, for the first time, significant mechanistic differences between virus-human and within-human interactions at the resolution of single domains. While human proteins tend to compete with each other for domain binding sites by means of sequence similarity, viral proteins tend to compete with human proteins for domain binding sites in the absence of sequence similarity. Independent of their previously established preference for targeting human protein hubs, viral proteins also preferentially target human proteins containing linear motif-binding domains. Compared to human proteins, viral proteins participate in more domain-motif interactions, target more unique linear motif-binding domains per residue, and contain more unique linear motifs per residue. Together, these results suggest that viruses surmount genome size constraints by convergently evolving multiple short linear motifs in order to effectively mimic, hijack, and manipulate complex host processes for their survival. Our domain-resolved analyses reveal unique signatures of pleiotropy, economy, and convergent evolution in viral-host interactions that are otherwise hidden in the traditional binary network, highlighting the power and necessity of high-resolution approaches in host-pathogen systems biology. PMID:24339775

Signatures of pleiotropy, economy and convergent evolution in a domain-resolved map of human-virus protein-protein interaction networks.

PubMed

Garamszegi, Sara; Franzosa, Eric A; Xia, Yu

2013-01-01

A central challenge in host-pathogen systems biology is the elucidation of general, systems-level principles that distinguish host-pathogen interactions from within-host interactions. Current analyses of host-pathogen and within-host protein-protein interaction networks are largely limited by their resolution, treating proteins as nodes and interactions as edges. Here, we construct a domain-resolved map of human-virus and within-human protein-protein interaction networks by annotating protein interactions with high-coverage, high-accuracy, domain-centric interaction mechanisms: (1) domain-domain interactions, in which a domain in one protein binds to a domain in a second protein, and (2) domain-motif interactions, in which a domain in one protein binds to a short, linear peptide motif in a second protein. Analysis of these domain-resolved networks reveals, for the first time, significant mechanistic differences between virus-human and within-human interactions at the resolution of single domains. While human proteins tend to compete with each other for domain binding sites by means of sequence similarity, viral proteins tend to compete with human proteins for domain binding sites in the absence of sequence similarity. Independent of their previously established preference for targeting human protein hubs, viral proteins also preferentially target human proteins containing linear motif-binding domains. Compared to human proteins, viral proteins participate in more domain-motif interactions, target more unique linear motif-binding domains per residue, and contain more unique linear motifs per residue. Together, these results suggest that viruses surmount genome size constraints by convergently evolving multiple short linear motifs in order to effectively mimic, hijack, and manipulate complex host processes for their survival. Our domain-resolved analyses reveal unique signatures of pleiotropy, economy, and convergent evolution in viral-host interactions that are otherwise hidden in the traditional binary network, highlighting the power and necessity of high-resolution approaches in host-pathogen systems biology.

Critical behavior of a quantum chain with four-spin interactions in the presence of longitudinal and transverse magnetic fields.

PubMed

Boechat, B; Florencio, J; Saguia, A; de Alcantara Bonfim, O F

2014-03-01

We study the ground-state properties of a spin-1/2 model on a chain containing four-spin Ising-like interactions in the presence of both transverse and longitudinal magnetic fields. We use entanglement entropy and finite-size scaling methods to obtain the phase diagrams of the model. Our numerical calculations reveal a rich variety of phases and the existence of multicritical points in the system. We identify phases with both ferromagnetic and antiferromagnetic orderings. We also find periodically modulated orderings formed by a cluster of like spins followed by another cluster of opposite like spins. The quantum phases in the model are found to be separated by either first- or second-order transition lines.

The Effectiveness of Teacher Interaction on Televised Instruction Designed to Supplement a Reading Program for Second-Graders.

ERIC Educational Resources Information Center

Ienatsch, Grant Peter

The purpose of this study was to determine the effect that various methods of using television have on instruction in reading for second graders. A specific part of the study was to explore whether teacher interaction is an important consideration in the use of the educational television program, "The Electric Company." A sample of 156…

A hybrid modelling approach for predicting ground vibration from trains

NASA Astrophysics Data System (ADS)

Triepaischajonsak, N.; Thompson, D. J.

2015-01-01

The prediction of ground vibration from trains presents a number of difficulties. The ground is effectively an infinite medium, often with a layered structure and with properties that may vary greatly from one location to another. The vibration from a passing train forms a transient event, which limits the usefulness of steady-state frequency domain models. Moreover, there is often a need to consider vehicle/track interaction in more detail than is commonly used in frequency domain models, such as the 2.5D approach, while maintaining the computational efficiency of the latter. However, full time-domain approaches involve large computation times, particularly where three-dimensional ground models are required. Here, a hybrid modelling approach is introduced. The vehicle/track interaction is calculated in the time domain in order to be able t account directly for effects such as the discrete sleeper spacing. Forces acting on the ground are extracted from this first model and used in a second model to predict the ground response at arbitrary locations. In the present case the second model is a layered ground model operating in the frequency domain. Validation of the approach is provided by comparison with an existing frequency domain model. The hybrid model is then used to study the sleeper-passing effect, which is shown to be less significant than excitation due to track unevenness in all the cases considered.

Voyager Observations of Magnetic Fields and Cosmic Rays in the Heliosheath

NASA Technical Reports Server (NTRS)

Burlaga, L. F.; Ness, N. F.; Stone, E.; McDonald, F. B.

2011-01-01

The major features of the profile of >70 MeV/nuc cosmic ray intensity (CRI) observed by Voyager 1 (V1) in the heliosheath from 2005.8 - 2010.24 are described by the empirical "CR-B" relation as the cumulative effect of variations of the magnetic field strength B. The CRI profile observed by Voyager 2 (V2) from 2008.60 to 2010.28 in the heliosheath is also described by the CR-B relation. On a smaller scale, of the order of a hundred days, a sequence of 3 CRI decreases observed by V1 during 2006 was interpreted as the effect of a propagating interplanetary shock first interacting with the termination shock, then moving past V1, and finally reflecting from the heliopause and propagating back to V1. Our observations show that the second CRI decrease in this sequence began during the passage of a "Global Merged Interaction Region" (GMIR), approx. 40 days after the arrival of the GMIR and its possible shock. The first and third CRI decreases in the sequence were associated with local enhancements of B. The magnetic field observations associated with the second sequence of 3 cosmic ray intensity decreases observed by V1 in 2007/2008 are more difficult to reconcile with the scenario of Webber et al. and the CR-B relation. The discrepancy might indicate the importance of latitudinal effects.

Voyager Observations of Magnetic Fields and Cosmic Rays in the Heliosheath

NASA Technical Reports Server (NTRS)

Burlaga, L. F.; Ness, N. F.; Stone, E.; McDonald, F. B.

2011-01-01

The major features of the profile of greater than 70 MeV/nuc cosmic ray intensity (CRI) observed by Voyager 1 (VI) in the heliosheath from 2005.8-2010.24 are described by the empirical "CR-B" relation as the cumulative effect of variations of the magnetic field strength B. The CRI profile observed by Voyager 2 (V2) from 2008.60 to 2010.28 in the heliosheath is also described by the CR-B relation. On a smaller scale, of the order of a hundred days, a sequence on CRI decreases observed by V 1 during 2006 was interpreted as the effect of a propagating interplanetary shock first interacting with the termination shock, then moving past V1, and finally reflecting from the heliopause and propagating back to V1. Our observations show that the second CRI decrease in this sequence began during the passage of a "Global Merged Interaction Region" (GMIR), 40 days after the arrival of the GMIR and its possible shock. The first and third CRI decreases in the sequence were associated with local enhancements of B. The magnetic field observations associated with the second sequence of 3 cosmic ray intensity decreases observed by V 1 in 2007/2008 are more difficult to reconcile with the scenario of Webber et al. (2009) and the CR-B relation. The discrepancy might indicate the importance of latitudinal effects

Interrelationship between family history of alcoholism and generational status in the prediction of alcohol dependence in US Hispanics.

PubMed

Chartier, K G; Thomas, N S; Kendler, K S

2017-01-01

Both a family history of alcoholism and migration-related factors like US v. foreign nativity increase the risk for developing alcohol use disorders in Hispanic Americans. For this study, we integrated these two lines of research to test whether the relationship between familial alcoholism and alcohol dependence changes with successive generations in the United States. Data were from the waves 1 and 2 National Epidemiologic Survey on Alcohol and Related Conditions (NESARC). Subjects self-identified Hispanic ethnicity (N = 4122; n = 1784 first, n = 1169 second, and n = 1169 third or later generation) and reported ever consuming ⩾12 drinks in a 1-year period. A family history of alcoholism was assessed in first- and second-degree relatives. Analyses predicting the number of alcohol dependence symptoms were path models. Alcohol dependence symptoms were associated with a stronger family history of alcoholism and later generational status. There was a significant interaction effect between familial alcoholism and generational status; the relationship of familial alcoholism with alcohol dependence symptoms increased significantly with successive generations in the United States, more strongly in women than men. Acculturation partially mediated the interaction effect between familial alcoholism and generational status on alcohol dependence, although not in the expected direction. Familial alcoholism interacted with generational status in predicting alcohol dependence symptoms in US Hispanic drinkers. This relationship suggests that heritability for alcoholism is influenced by a higher-order environmental factor, likely characterized by a relaxing of social restrictions on drinking.

Nonlinear effects in evolution - an ab initio study: A model in which the classical theory of evolution occurs as a special case.

PubMed

Clerc, Daryl G

2016-07-21

An ab initio approach was used to study the molecular-level interactions that connect gene-mutation to changes in an organism׳s phenotype. The study provides new insights into the evolutionary process and presents a simplification whereby changes in phenotypic properties may be studied in terms of the binding affinities of the chemical interactions affected by mutation, rather than by correlation to the genes. The study also reports the role that nonlinear effects play in the progression of organs, and how those effects relate to the classical theory of evolution. Results indicate that the classical theory of evolution occurs as a special case within the ab initio model - a case having two attributes. The first attribute: proteins and promoter regions are not shared among organs. The second attribute: continuous limiting behavior exists in the physical properties of organs as well as in the binding affinity of the associated chemical interactions, with respect to displacements in the chemical properties of proteins and promoter regions induced by mutation. Outside of the special case, second-order coupling contributions are significant and nonlinear effects play an important role, a result corroborated by analyses of published activity levels in binding and transactivation assays. Further, gradations in the state of perfection of an organ may be small or large depending on the type of mutation, and not necessarily closely-separated as maintained by the classical theory. Results also indicate that organs progress with varying degrees of interdependence, the likelihood of successful mutation decreases with increasing complexity of the affected chemical system, and differences between the ab initio model and the classical theory increase with increasing complexity of the organism. Copyright © 2016 The Author. Published by Elsevier Ltd.. All rights reserved.

Rogue Waves and Lump Solitons of the (3+1)-Dimensional Generalized B-type Kadomtsev-Petviashvili Equation for Water Waves

NASA Astrophysics Data System (ADS)

Sun, Yan; Tian, Bo; Liu, Lei; Chai, Han-Peng; Yuan, Yu-Qiang

2017-12-01

In this paper, the (3+1)-dimensional generalized B-type Kadomtsev-Petviashvili equation for water waves is investigated. Through the Hirota method and Kadomtsev-Petviashvili hierarchy reduction, we obtain the first-order, higher-order, multiple rogue waves and lump solitons based on the solutions in terms of the Gramian. The first-order rogue waves are the line rogue waves which arise from the constant background and then disappear into the constant background again, while the first-order lump solitons propagate stably. Interactions among several first-order rogue waves which are described by the multiple rogue waves are presented. Elastic interactions of several first-order lump solitons are also presented. We find that the higher-order rogue waves and lump solitons can be treated as the superpositions of several first-order ones, while the interaction between the second-order lump solitons is inelastic. Supported by the National Natural Science Foundation of China under Grant Nos. 11772017, 11272023, and 11471050, by the Open Fund of State Key Laboratory of Information Photonics and Optical Communications (Beijing University of Posts and Telecommunications), China (IPOC: 2017ZZ05), and by the Fundamental Research Funds for the Central Universities of China under Grant No. 2011BUPTYB02

π-Hole interaction: a theoretical insight into the mechanism of SO2 captured by [Et 2NEMim][Tetz] ionic liquids.

PubMed

Du, Dongmei; Fu, Aiping; Qin, Mei; Zhou, Zheng-Yu; Zhu, Xiao

2015-08-01

The mechanism of SO2 capture by 1-(2-diethylaminoethyl)-3-methylimidazolium tetrazolate ([Et2NEMim][Tetz]) was investigated using B3LYP hybrid density functional methods at 6-31 + G(d,p) level. In order to find the origin of the high capacity of the subjected ionic liquids (IL) for SO2 capture, the 1: n (n = 1-5) complexes formed between [Et2NEMim][Tetz] and 1-5 SO2 molecules were optimized. Two interaction modes (π-hole interaction and hydrogen bond) were found in each 1: n (n = 1-5) complex; the second order perturbation stabilization energies, E(2)s, confirmed that the main interaction mode was a π-hole interaction. The calculated interaction energies indicated that the first SO2 absorption should be chemical absorption. The capture of the second and third SO2 should fall between chemical and physical interaction, and the fourth and fifth SO2 are incorporated by physical absorption. Thermodynamic analyses indicated that SO2 capture favors lower temperature and higher pressure. Owing to the interactions between SO2 and the [Tetz] anion or the [Et2NEMim] cation, the SOO asymmetric stretching frequency exhibits an obviously red shift in the complex. The strong absorptions of SOO asymmetric stretching in complex (1:5) appear at 1295 cm(-1) (interaction between SO2 and the [Tetz](-) anion) and 1247 cm(-1) (interaction between SO2 and the tertiary nitrogen on the cation). Graphical Abstract Geometric structures of the most stable [ET 2 NEMim][Tetz]ionic liquid (IL; left), and most stable SO2 complex (n = 1-5; right) optimized at the B3LYP/6-31+G (d,p) level (distances in angstroms).

Discrimination of orange beverage emulsions with different formulations using multivariate analysis.

PubMed

Mirhosseini, Hamed; Tan, Chin Ping

2010-06-01

The constituents in a food emulsion interact with each other, either physically or chemically, determining the overall physico-chemical and organoleptic properties of the final product. Thus, the main objective of present study was to investigate the effect of emulsion components on beverage emulsion properties. In most cases, the second-order polynomial regression models with no significant (P > 0.05) lack of fit and high adjusted coefficient of determination (adjusted R(2), 0.851-0.996) were significantly fitted to explain the beverage emulsion properties as function of main emulsion components. The main effect of gum arabic was found to be significant (P < 0.05) in all response regression models. Orange beverage emulsion containing 222.0 g kg(-1) gum arabic, 2.4 g kg(-1) xanthan gum and 152.7 g kg(-1) orange oil was predicted to provide the desirable emulsion properties. The present study suggests that the concentration of gum arabic should be considered as a primary critical factor for the formulation of orange beverage emulsion. This study also indicated that the interaction effect between xanthan gum and orange oil showed the most significant (P < 0.05) effect among all interaction effects influencing all the physicochemical properties except for density. Copyright (c) 2010 Society of Chemical Industry.

Child Characteristics by Science Instruction Interactions in Second and Third Grade and Their Relation to Students' Content-Area Knowledge, Vocabulary, and Reading Skill Gains

ERIC Educational Resources Information Center

Connor, Carol McDonald; Rice, Diana C.; Canto, Angela I.; Southerland, Sherry A.; Underwood, Phyllis; Kaya, Sibel; Fishman, Barry; Morrison, Frederick J.

2012-01-01

The associations among second- and third-grade students' content-area knowledge, vocabulary, and reading gains and the science instruction they received were examined in this exploratory longitudinal study. We also asked whether there were child characteristics x instruction interaction effects on students' content-area literacy. Second graders (n…

Effects of driver nationality and road characteristics on accident fault risk.

PubMed

Yannis, George; Golias, John; Papadimitriou, Eleonora

2007-09-01

This paper investigates the combined effect of driver nationality and several road characteristics (area type, at or not at junction, lighting conditions) on accident fault risk. Data from the national accident database of Greece are used to calculate accident relative fault risk rates under induced exposure assumptions. A log-linear analysis is then used to examine first- and higher-order effects within three or more variable groups. The examination of the second-order interaction among the accident fault risks of various driver nationalities at or not at junction was found to be significant. On the contrary, the respective combined effects of area type and lighting conditions were found to be non-significant. It was also shown that roadway features do not affect accident fault risk in a combined way. Results clearly indicate that foreign drivers in Greece are at increased risk. Moreover, foreign nationalities corresponding to permanent residents (i.e. Greeks and Albanians) appear to be at lower fault risk compared to foreign nationalities corresponding to tourists and visitors (e.g. EU Nationals). The effects of the various road characteristics do not modify these general trends.

Astronomical bounds on a cosmological model allowing a general interaction in the dark sector

NASA Astrophysics Data System (ADS)

Pan, Supriya; Mukherjee, Ankan; Banerjee, Narayan

2018-06-01

Non-gravitational interaction between two barotropic dark fluids, namely the pressureless dust and the dark energy in a spatially flat Friedmann-Lemaître-Robertson-Walker model, has been discussed. It is shown that for the interactions that are linear in terms the energy densities of the dark components and their first order derivatives, the net energy density is governed by a second-order differential equation with constant coefficients. Taking a generalized interaction, which includes a number of already known interactions as special cases, the dynamics of the universe is described for three types of the dark energy equation of state, namely that of interacting quintessence, interacting vacuum energy density, and interacting phantom. The models have been constrained using the standard cosmological probes, Supernovae Type Ia data from joint light curve analysis and the observational Hubble parameter data. Two geometric tests, the cosmographic studies, and the Om diagnostic have been invoked so as to ascertain the behaviour of the present model vis-a-vis the Λ-cold dark matter model. We further discussed the interacting scenarios taking into account the thermodynamic considerations.

The characterization of the adsorption of cadmium from aqueous solution using natural fibers treated with nanoparticles

NASA Astrophysics Data System (ADS)

Rediske, Nicole M.

The objective of this research was to characterize natural carbon fibers from coconut husks, both bare and impregnated with metallic nanoparticles, in removing cadmium from aqueous media. The adsorbent load, kinetics, isotherm parameters, removal efficiencies, desorption capacity and possible contaminant removal mechanisms were evaluated. It was found that the fibers treated with metallic nanoparticles performed better than the bare fibers in removing cadmium from water. The ideal conditions were found to be neutral pH with low initial cadmium concentrations. Through the kinetic analyses, the adsorption process was first thought to be pseudo first order with two separate adsorption mechanisms apparent. Upon further analysis, it was seen that the first mechanism does not follow the pseudo first order kinetics model. An increase in calcium and magnesium concentrations was observed as the cadmium concentrations decreases. This increase corresponds with first mechanism. This suggests the cadmium removal in the first mechanism is due to ion exchange. The second mechanism's rate constant was consistently lower than the first mechanisms rate constant by an order of magnitude. This led to the hypothesis that the second mechanism is controlled by van de Waals forces, specifically ion-induced dipole interactions, and physical adsorption. It was also found that the cadmium does not effectively desorb from the wasted fibers in DI water. Keywords: Adsorption; kinetics; pseudo first order; cadmium; metallic nanoparticles; natural fibers; removal efficiencies; ion exchange.

Low cost biosorbent "banana peel" for the removal of phenolic compounds from olive mill wastewater: kinetic and equilibrium studies.

PubMed

Achak, M; Hafidi, A; Ouazzani, N; Sayadi, S; Mandi, L

2009-07-15

The aim of this work is to determine the potential of application of banana peel as a biosorbent for removing phenolic compounds from olive mill wastewaters. The effect of adsorbent dosage, pH and contact time were investigated. The results showed that the increase in the banana peel dosage from 10 to 30 g/L significantly increased the phenolic compounds adsorption rates from 60 to 88%. Increase in the pH to above neutrality resulted in the increase in the phenolic compounds adsorption capacity. The adsorption process was fast, and it reached equilibrium in 3-h contact time. The Freundlich and Langmuir adsorption models were used for mathematical description of the adsorption equilibrium and it was found that experimental data fitted very well to both Freundlich and Langmuir models. Batch adsorption models, based on the assumption of the pseudo-first-order, pseudo-second-order and intraparticle diffusion mechanism, showed that kinetic data follow closely the pseudo-second-order than the pseudo-first-order and intraparticle diffusion. Desorption studies showed that low pH value was efficient for desorption of phenolic compounds. These results indicate clearly the efficiency of banana peel as a low-cost solution for olive mill wastewaters treatment and give some preliminary elements for the comprehension of the interactions between banana peel as a bioadsorbent and the very polluting compounds from the olive oil industry.

A study of the applicability of nucleation theory to quasi-thermodynamic transitions of second and higher Ehrenfest-order

NASA Technical Reports Server (NTRS)

Barker, R. E., Jr.; Campbell, K. W.

1985-01-01

The applicability of classical nucleation theory to second (and higher) order thermodynamic transitions in the Ehrenfest sense has been investigated and expressions have been derived upon which the qualitative and quantitative success of the basic approach must ultimately depend. The expressions describe the effect of temperature undercooling, hydrostatic pressure, and tensile stress upon the critical parameters, the critical nucleus size, and critical free energy barrier, for nucleation in a thermodynamic transition of any general order. These expressions are then specialized for the case of first and second order transitions. The expressions for the case of undercooling are then used in conjunction with literature data to estimate values for the critical quantities in a system undergoing a pseudo-second order transition (the glass transition in polystyrene). Methods of estimating the interfacial energy gamma in systems undergoing a first and second order transition are also discussed.

Electrical control of second-harmonic generation in a WSe 2 monolayer transistor

DOE PAGES

Seyler, Kyle L.; Schaibley, John R.; Gong, Pu; ...

2015-04-20

Nonlinear optical frequency conversion, in which optical fields interact with a nonlinear medium to produce new field frequencies, is ubiquitous in modern photonic systems. However, the nonlinear electric susceptibilities that give rise to such phenomena are often challenging to tune in a given material and, so far, dynamical control of optical nonlinearities remains confined to research laboratories as a spectroscopic tool. In this paper, we report a mechanism to electrically control second-order optical nonlinearities in monolayer WSe 2, an atomically thin semiconductor. We show that the intensity of second-harmonic generation at the A-exciton resonance is tunable by over an ordermore » of magnitude at low temperature and nearly a factor of four at room temperature through electrostatic doping in a field-effect transistor. Such tunability arises from the strong exciton charging effects in monolayer semiconductors, which allow for exceptional control over the oscillator strengths at the exciton and trion resonances. The exciton-enhanced second-harmonic generation is counter-circularly polarized to the excitation laser due to the combination of the two-photon and one-photon valley selection rules, which have opposite helicity in the monolayer. Finally, our study paves the way towards a new platform for chip-scale, electrically tunable nonlinear optical devices based on two-dimensional semiconductors.« less

Nonclassical properties of coherent light in a pair of coupled anharmonic oscillators

NASA Astrophysics Data System (ADS)

Alam, Nasir; Mandal, Swapan

2016-01-01

The Hamiltonian and hence the equations of motion involving the field operators of two anharmonic oscillators coupled through a linear one is framed. It is found that these equations of motion involving the non-commuting field operators are nonlinear and are coupled to each other and hence pose a great problem for getting the solutions. In order to investigate the dynamics and hence the nonclassical properties of the radiation fields, we obtain approximate analytical solutions of these coupled nonlinear differential equations involving the non-commuting field operators up to the second orders in anharmonic and coupling constants. These solutions are found useful for investigating the squeezing of pure and mixed modes, amplitude squared squeezing, principal squeezing, and the photon antibunching of the input coherent radiation field. With the suitable choice of the parameters (photon number in various field modes, anharmonic, and coupling constants, etc.), we calculate the second order variances of field quadratures of various modes and hence the squeezing, amplitude squared, and mixed mode squeezing of the input coherent light. In the absence of anharmonicities, it is found that these nonlinear nonclassical phenomena (squeezing of pure and mixed modes, amplitude squared squeezing and photon antibunching) are completely absent. The percentage of squeezing, mixed mode squeezing, amplitude squared squeezing increase with the increase of photon number and the dimensionless interaction time. The collapse and revival phenomena in squeezing, mixed mode squeezing and amplitude squared squeezing are exhibited. With the increase of the interaction time, the monotonic increasing nature of the squeezing effects reveal the presence of unwanted secular terms. It is established that the mere coupling of two oscillators through a third one does not produces the squeezing effects of input coherent light. However, the pure nonclassical phenomena of antibunching of photons in vacuum field modes are obtained through the mere coupling and hence the transfers of photons from the remaining coupled mode.

A mean-field theory for self-propelled particles interacting by velocity alignment mechanisms

NASA Astrophysics Data System (ADS)

Peruani, F.; Deutsch, A.; Bär, M.

2008-04-01

A mean-field approach (MFA) is proposed for the analysis of orientational order in a two-dimensional system of stochastic self-propelled particles interacting by local velocity alignment mechanism. The treatment is applied to the cases of ferromagnetic (F) and liquid-crystal (LC) alignment. In both cases, MFA yields a second order phase transition for a critical noise strength and a scaling exponent of 1/2 for the respective order parameters. We find that the critical noise amplitude ηc at which orientational order emerges in the LC case is smaller than in the F-alignment case, i.e. ηLC C<ηF C. A comparison with simulations of individual-based models with F- resp. LC-alignment shows that the predictions about the critical behavior and the qualitative relation between the respective critical noise amplitudes are correct.

PREDICTING CHLORINE RESIDUAL DECAY IN DRINKING WATER: A SECOND ORDER MODEL

EPA Science Inventory

A major objective of drinking water treatment is to provide water that is both microbiologically and chemically safe for human consumption. Drinking water chlorination, therefore, poses a dilemma. Chemical disinfection reduces the risk of infectious disease but the interaction be...

Separating direct and indirect effects of global change: a population dynamic modeling approach using readily available field data.

PubMed

Farrer, Emily C; Ashton, Isabel W; Knape, Jonas; Suding, Katharine N

2014-04-01

Two sources of complexity make predicting plant community response to global change particularly challenging. First, realistic global change scenarios involve multiple drivers of environmental change that can interact with one another to produce non-additive effects. Second, in addition to these direct effects, global change drivers can indirectly affect plants by modifying species interactions. In order to tackle both of these challenges, we propose a novel population modeling approach, requiring only measurements of abundance and climate over time. To demonstrate the applicability of this approach, we model population dynamics of eight abundant plant species in a multifactorial global change experiment in alpine tundra where we manipulated nitrogen, precipitation, and temperature over 7 years. We test whether indirect and interactive effects are important to population dynamics and whether explicitly incorporating species interactions can change predictions when models are forecast under future climate change scenarios. For three of the eight species, population dynamics were best explained by direct effect models, for one species neither direct nor indirect effects were important, and for the other four species indirect effects mattered. Overall, global change had negative effects on species population growth, although species responded to different global change drivers, and single-factor effects were slightly more common than interactive direct effects. When the fitted population dynamic models were extrapolated under changing climatic conditions to the end of the century, forecasts of community dynamics and diversity loss were largely similar using direct effect models that do not explicitly incorporate species interactions or best-fit models; however, inclusion of species interactions was important in refining the predictions for two of the species. The modeling approach proposed here is a powerful way of analyzing readily available datasets which should be added to our toolbox to tease apart complex drivers of global change. © 2013 John Wiley & Sons Ltd.

Anomalous critical behavior in the polymer collapse transition of three-dimensional lattice trails.

PubMed

Bedini, Andrea; Owczarek, Aleksander L; Prellberg, Thomas

2012-07-01

Trails (bond-avoiding walks) provide an alternative lattice model of polymers to self-avoiding walks, and adding self-interaction at multiply visited sites gives a model of polymer collapse. Recently a two-dimensional model (triangular lattice) where doubly and triply visited sites are given different weights was shown to display a rich phase diagram with first- and second-order collapse separated by a multicritical point. A kinetic growth process of trails (KGTs) was conjectured to map precisely to this multicritical point. Two types of low-temperature phases, a globule phase and a maximally dense phase, were encountered. Here we investigate the collapse properties of a similar extended model of interacting lattice trails on the simple cubic lattice with separate weights for doubly and triply visited sites. Again we find first- and second-order collapse transitions dependent on the relative sizes of the doubly and triply visited energies. However, we find no evidence of a low-temperature maximally dense phase with only the globular phase in existence. Intriguingly, when the ratio of the energies is precisely that which separates the first-order from the second-order regions anomalous finite-size scaling appears. At the finite-size location of the rounded transition clear evidence exists for a first-order transition that persists in the thermodynamic limit. This location moves as the length increases, with its limit apparently at the point that maps to a KGT. However, if one fixes the temperature to sit at exactly this KGT point, then only a critical point can be deduced from the data. The resolution of this apparent contradiction lies in the breaking of crossover scaling and the difference in the shift and transition width (crossover) exponents.

Migration of planets into and out of mean motion resonances in protoplanetary discs: analytical theory of second-order resonances

NASA Astrophysics Data System (ADS)

Xu, Wenrui; Lai, Dong

2017-07-01

Recent observations of Kepler multiplanet systems have revealed a number of systems with planets very close to second-order mean motion resonances (MMRs, with period ratio 1 : 3, 3 : 5, etc.). We present an analytic study of resonance capture and its stability for planets migrating in gaseous discs. Resonance capture requires slow convergent migration of the planets, with sufficiently large eccentricity damping time-scale Te and small pre-resonance eccentricities. We quantify these requirements and find that they can be satisfied for super-Earths under protoplanetary disc conditions. For planets captured into resonance, an equilibrium state can be reached, in which eccentricity excitation due to resonant planet-planet interaction balances eccentricity damping due to planet-disc interaction. This 'captured' equilibrium can be overstable, leading to partial or permanent escape of the planets from the resonance. In general, the stability of the captured state depends on the inner to outer planet mass ratio q = m1/m2 and the ratio of the eccentricity damping times. The overstability growth time is of the order of Te, but can be much larger for systems close to the stability threshold. For low-mass planets undergoing type I (non-gap opening) migration, convergent migration requires q ≲ 1, while the stability of the capture requires q ≳ 1. These results suggest that planet pairs stably captured into second-order MMRs have comparable masses. This is in contrast to first-order MMRs, where a larger parameter space exists for stable resonance capture. We confirm and extend our analytical results with N-body simulations, and show that for overstable capture, the escape time from the MMR can be comparable to the time the planets spend migrating between resonances.

Cutoff for extensions of massive gravity and bi-gravity

NASA Astrophysics Data System (ADS)

Matas, Andrew

2016-04-01

Recently there has been interest in extending ghost-free massive gravity, bi-gravity, and multi-gravity by including non-standard kinetic terms and matter couplings. We first review recent proposals for this class of extensions, emphasizing how modifications of the kinetic and potential structure of the graviton and modifications of the coupling to matter are related. We then generalize existing no-go arguments in the metric language to the vielbein language in second-order form. We give an ADM argument to show that the most promising extensions to the kinetic term and matter coupling contain a Boulware-Deser ghost. However, as recently emphasized, we may still be able to view these extensions as effective field theories below some cutoff scale. To address this possibility, we show that there is a decoupling limit where a ghost appears for a wide class of matter couplings and kinetic terms. In particular, we show that there is a decoupling limit where the linear effective vielbein matter coupling contains a ghost. Using the insight we gain from this decoupling limit analysis, we place an upper bound on the cutoff for the linear effective vielbein coupling. This result can be generalized to new kinetic interactions in the vielbein language in second-order form. Combined with recent results, this provides a strong uniqueness argument on the form of ghost-free massive gravity, bi-gravity, and multi-gravity.

Combining frozen-density embedding with the conductor-like screening model using Lagrangian techniques for response properties.

PubMed

Schieschke, Nils; Di Remigio, Roberto; Frediani, Luca; Heuser, Johannes; Höfener, Sebastian

2017-07-15

We present the explicit derivation of an approach to the multiscale description of molecules in complex environments that combines frozen-density embedding (FDE) with continuum solvation models, in particular the conductor-like screening model (COSMO). FDE provides an explicit atomistic description of molecule-environment interactions at reduced computational cost, while the outer continuum layer accounts for the effect of long-range isotropic electrostatic interactions. Our treatment is based on a variational Lagrangian framework, enabling rigorous derivations of ground- and excited-state response properties. As an example of the flexibility of the theoretical framework, we derive and discuss FDE + COSMO analytical molecular gradients for excited states within the Tamm-Dancoff approximation (TDA) and for ground states within second-order Møller-Plesset perturbation theory (MP2) and a second-order approximate coupled cluster with singles and doubles (CC2). It is shown how this method can be used to describe vertical electronic excitation (VEE) energies and Stokes shifts for uracil in water and carbostyril in dimethyl sulfoxide (DMSO), respectively. In addition, VEEs for some simplified protein models are computed, illustrating the performance of this method when applied to larger systems. The interaction terms between the FDE subsystem densities and the continuum can influence excitation energies up to 0.3 eV and, thus, cannot be neglected for general applications. We find that the net influence of the continuum in presence of the first FDE shell on the excitation energy amounts to about 0.05 eV for the cases investigated. The present work is an important step toward rigorously derived ab initio multilayer and multiscale modeling approaches. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Microscopic cascading of second-order molecular nonlinearity: New design principles for enhancing third-order nonlinearity.

PubMed

Baev, Alexander; Autschbach, Jochen; Boyd, Robert W; Prasad, Paras N

2010-04-12

Herein, we develop a phenomenological model for microscopic cascading and substantiate it with ab initio calculations. It is shown that the concept of local microscopic cascading of a second-order nonlinearity can lead to a third-order nonlinearity, without introducing any new loss mechanisms that could limit the usefulness of our approach. This approach provides a new molecular design protocol, in which the current great successes achieved in producing molecules with extremely large second-order nonlinearity can be used in a supra molecular organization in a preferred orientation to generate very large third-order response magnitudes. The results of density functional calculations for a well-known second-order molecule, (para)nitroaniline, show that a head-to-tail dimer configuration exhibits enhanced third-order nonlinearity, in agreement with the phenomenological model which suggests that such an arrangement will produce cascading due to local field effects.

Predation and fragmentation portrayed in the statistical structure of prey time series

PubMed Central

Hendrichsen, Ditte K; Topping, Chris J; Forchhammer, Mads C

2009-01-01

Background Statistical autoregressive analyses of direct and delayed density dependence are widespread in ecological research. The models suggest that changes in ecological factors affecting density dependence, like predation and landscape heterogeneity are directly portrayed in the first and second order autoregressive parameters, and the models are therefore used to decipher complex biological patterns. However, independent tests of model predictions are complicated by the inherent variability of natural populations, where differences in landscape structure, climate or species composition prevent controlled repeated analyses. To circumvent this problem, we applied second-order autoregressive time series analyses to data generated by a realistic agent-based computer model. The model simulated life history decisions of individual field voles under controlled variations in predator pressure and landscape fragmentation. Analyses were made on three levels: comparisons between predated and non-predated populations, between populations exposed to different types of predators and between populations experiencing different degrees of habitat fragmentation. Results The results are unambiguous: Changes in landscape fragmentation and the numerical response of predators are clearly portrayed in the statistical time series structure as predicted by the autoregressive model. Populations without predators displayed significantly stronger negative direct density dependence than did those exposed to predators, where direct density dependence was only moderately negative. The effects of predation versus no predation had an even stronger effect on the delayed density dependence of the simulated prey populations. In non-predated prey populations, the coefficients of delayed density dependence were distinctly positive, whereas they were negative in predated populations. Similarly, increasing the degree of fragmentation of optimal habitat available to the prey was accompanied with a shift in the delayed density dependence, from strongly negative to gradually becoming less negative. Conclusion We conclude that statistical second-order autoregressive time series analyses are capable of deciphering interactions within and across trophic levels and their effect on direct and delayed density dependence. PMID:19419539

The effects of surface chemistry of mesoporous silica materials and solution pH on kinetics of molsidomine adsorption

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

Dolinina, E.S.; Parfenyuk, E.V., E-mail: terrakott37@mail.ru

2014-01-15

Adsorption kinetics of molsidomine on mesoporous silica material (UMS), the phenyl- (PhMS) and mercaptopropyl-functionalized (MMS) derivatives from solution with different pH and 298 K was studied. The adsorption kinetics was found to follow the pseudo-second-order kinetic model for all studied silica materials and pH. Effects of surface functional groups and pH on adsorption efficiency and kinetic adsorption parameters were investigated. At all studied pH, the highest molsidomine amount is adsorbed on PhMS due to π–π interactions and hydrogen bonding between surface groups of PhMS and molsidomine molecules. An increase of pH results in a decrease of the amounts of adsorbedmore » molsidomine onto the silica materials. Furthermore, the highest adsorption rate kinetically evaluated using a pseudo-second-order model, is observed onto UMS and it strongly depends on pH. The mechanism of the adsorption process was determined from the intraparticle diffusion and Boyd kinetic film–diffusion models. The results showed that the molsidomine adsorption on the silica materials is controlled by film diffusion. Effect of pH on the diffusion parameters is discussed. - Graphical abstract: The kinetic study showed that the k{sub 2} value, the rate constant of pseudo-second order kinetic model, is the highest for molsidomine adsorption on UMS and strongly depends on pH because it is determined by availability and accessibility of the reaction sites of the adsorbents molsidomine binding. Display Omitted - Highlights: • The adsorption capacities of UMS, PhMS and MMS were dependent on the pH. • At all studied pH, the highest molsidomine amount is adsorbed on PhMS. • The highest adsorption rate, k{sub 2}, is observed onto UMS and strongly depends on pH. • Film diffusion was the likely rate-limiting step in the adsorption process.« less

Sequestration of toxic Pb(II) ions by chemically treated rubber (Hevea brasiliensis) leaf powder.

PubMed

Kamal, Megat Hanafiah Megat Ahmad; Azira, Wan Mat Khalir Wan Khaima; Kasmawati, Mohamed; Haslizaidi, Zakaria; Saime, Wan Ngah Wan

2010-01-01

Rubber leaf powder (an agricultural waste) was treated with potassium permanganate followed by sodium carbonate and its performance in the removal of Pb(II) ions from aqueous solution was evaluated. The interactions between Pb(II) ions and functional groups on the adsorbent surface were confirmed by Fourier transform infrared (FT-IR) spectroscopy, scanning electron microscopy (SEM) coupled with X-ray energy dispersive spectroscopy (EDX). The effects of several important parameters which can affect adsorption capacity such as pH, adsorbent dosage, initial lead concentration and contact time were studied. The optimum pH range for lead adsorption was 4-5. Even at very low adsorbent dosage of 0.02 g, almost 100% of Pb(II) ions (23 mg/L) could be removed. The adsorption capacity was also dependent on lead concentration and contact time, and relatively a short period of time (60-90 min) was required to reach equilibrium. The equilibrium data were analyzed with Langmuir, Freundlich and Dubinin-Radushkevich isotherms. Based on Langmuir model, the maximum adsorption capacity of lead was 95.3 mg/g. Three kinetic models including pseudo first-order, pseudo second-order and Boyd were used to analyze the lead adsorption process, and the results showed that the pseudo second-order fitted well with correlation coefficients greater than 0.99.

Suppression and nonlinear excitation of parasitic modes in second harmonic gyrotrons operating in a very high order mode

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

Nusinovich, Gregory S.; Pu, Ruifeng; Granatstein, Victor L.

2015-07-06

In recent years, there was an active development of high-power, sub-terahertz (sub-THz) gyrotrons for numerous applications. For example, a 0.67 THz gyrotron delivering more than 200 kW with about 20% efficiency was developed. This record high efficiency was achieved because the gyrotron operated in a high-order TE{sub 31,8}-mode with the power of ohmic losses less than 10% of the power of outgoing radiation. That gyrotron operated at the fundamental cyclotron resonance, and a high magnetic field of about 27 T was created by a pulse solenoid. For numerous applications, it is beneficial to use gyrotrons at cyclotron harmonics which can operate inmore » available cryomagnets with fields not exceeding 15 T. However, typically, the gyrotron operation at harmonics faces severe competition from parasitic modes at the fundamental resonance. In the present paper, we consider a similar 0.67 THz gyrotron designed for operation in the same TE{sub 31,8}-mode, but at the second harmonic. We focus on two nonlinear effects typical for interaction between the fundamental and second harmonic modes, viz., the mode suppression and the nonlinear excitation of the mode at the fundamental harmonic by the second harmonic oscillations. Our study includes both the analytical theory and numerical simulations performed with the self-consistent code MAGY. The simulations show that stable second harmonic operation in the TE{sub 31,8} mode is possible with only modest sacrifice of efficiency and power.« less

Hadron resonance gas with repulsive interactions and fluctuations of conserved charges

DOE PAGES

Huovinen, Pasi; Petreczky, Peter

2017-12-11

We discuss the role of repulsive baryon-baryon interactions in a hadron gas using relativistic virial expansion and repulsive mean field approaches. The fluctuations of the baryon number as well as strangeness-baryon correlations are calculated in the hadron resonance gas with repulsive interactions and compared with the recent lattice QCD results. In particular, we calculate the difference between the second and fourth order fluctuations and correlations of baryon number and strangeness, that have been proposed as probes of deconfinement. We show that for not too high temperatures these differences could be understood in terms of repulsive interactions.

Phase transitions in the antiferromagnetic Ising model on a body-centered cubic lattice with interactions between next-to-nearest neighbors

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

Murtazaev, A. K.; Ramazanov, M. K., E-mail: sheikh77@mail.ru; Kassan-Ogly, F. A.

2015-01-15

Phase transitions in the antiferromagnetic Ising model on a body-centered cubic lattice are studied on the basis of the replica algorithm by the Monte Carlo method and histogram analysis taking into account the interaction of next-to-nearest neighbors. The phase diagram of the dependence of the critical temperature on the intensity of interaction of the next-to-nearest neighbors is constructed. It is found that a second-order phase transition is realized in this model in the investigated interval of the intensities of interaction of next-to-nearest neighbors.

Interaction and photodegradation characteristics of fluorescein dye in presence of ZnO nanoparticles.

PubMed

Bardhan, Munmun; Mandal, Gopa; Ganguly, Tapan

2011-04-01

The interaction between xanthene dye Fluorescein (Fl) and zinc oxide (ZnO) nanoparticles is investigated under physiological conditions. From the analysis of the steady state and time resolved spectroscopic studies in aqueous solution static mode is found to be responsible in the mechanism of fluorescence quenching of the dye Fl in presence of ZnO. ZnO nanoparticles are used as photocatalyst in order to degrade Fl dye. At pH 7, a maximum degradation efficiency of 44.4% of the dye has been achieved in presence of ZnO as a nanophotocatalyst and the photodegradation follows second-order kinetics.

Investigation of the spatial distribution of second-order nonlinearity in thermally poled optical fibers.

PubMed

An, Honglin; Fleming, Simon

2005-05-02

The spatial distribution of second-order nonlinearity in thermally poled optical fibers was characterized by second-harmonic microscopy. The second-order nonlinearity was found to be confined to a thin layer close to the anode surface and progressed further into the silica as the poling time increased. Position uncertainty of the anode metal wire was observed to have an effect, as the nonlinear layers were found not always symmetrically located around the nearest points between the anode and cathode. Optical microscopy results were obtained on etched poled fiber cross-sections and compared with those from second-harmonic microscopy.

Fluid-structure interaction in the left ventricle of the human heart coupled with mitral valve

NASA Astrophysics Data System (ADS)

Meschini, Valentina; de Tullio, Marco Donato; Querzoli, Giorgio; Verzicco, Roberto

2016-11-01

In this paper Direct Numerical Simulations (DNS), implemented using a fully fluid-structure interaction model for the left ventricle, the mitral valve and the flowing blood, and laboratory experiments are performed in order to cross validate the results. Moreover a parameter affecting the flow dynamics is the presence of a mitral valve. We model two cases, one with a natural mitral valve and another with a prosthetic mechanical one. Our aim is to understand their different effects on the flow inside the left ventricle in order to better investigate the process of valve replacement. We simulate two situations, one of a healthy left ventricle and another of a failing one. While in the first case the flow reaches the apex of the left ventricle and washout the stagnant fluid with both mechanical and natural valve, in the second case the disturbance generated by the mechanical leaflets destabilizes the mitral jet, thus further decreasing its capability to penetrate the ventricular region and originating heart attack or cardiac pathologies in general.

Economic empowerment and black disabled entrepreneurs: negotiating partnerships in Cape Town, South Africa.

PubMed

Lorenzo, T; van Niekerk, L; Mdlokolo, P

2007-03-15

This paper presents a second part reporting on Community Disability Entrepreneurship Project (CoDEP) which was initiated in order to contribute to the development of entrepreneurial skills of disabled people living in informal settlements around Cape Town, South Africa. The aim of CoDEP has been the upliftment and economic empowerment of disabled people. This paper describes the point of departure, the theoretical framework of participatory action research (PAR), the development of research parameters, and continued focus. A participatory action research (PAR) approach was initiated in order to monitor and inform the effective development of CoDEP. This cyclic methodology allowed all participants to engage in decision-making and development of the programme. While negotiating partnerships with disabled entrepreneurs, the six spheres within which optimal interaction could take place emerged as: (i) the choice of occupation; (ii) changing a culture of receiving; (iii) nurturing teamwork by negotiating roles and responsibilities; (iv) a focus on ability; (v) understanding the research process; and (vi) organizational development dynamics. Committed interaction emerged as the quintessence of these partnerships.

Calculation of fully differential cross sections for the near threshold double ionization of helium atoms

NASA Astrophysics Data System (ADS)

Singh, Prithvi; Purohit, Ghanshyam; Dorn, Alexander; Ren, Xueguang; Patidar, Vinod

2016-01-01

Fully differential cross sectional (FDCS) results are reported for the electron-impact double ionization of helium atoms at 5 and 27 eV excess energy. The present attempt to calculate the FDCS in the second Born approximation and treating the postcollision interaction is helpful to analyze the measurements of Ren et al (2008 Phys. Rev. Lett. 101 093201) and Durr et al (2007 Phys. Rev. Lett. 98 193201). The second-order processes and postcollision interaction have been found to be significant in describing the trends of the FDCS. More theoretical effort is required to describe the collision dynamics of electron-impact double ionization of helium atoms at near threshold.

Modeling the global positioning system signal propagation through the ionosphere

NASA Technical Reports Server (NTRS)

Bassiri, S.; Hajj, G. A.

1992-01-01

Based on realistic modeling of the electron density of the ionosphere and using a dipole moment approximation for the Earth's magnetic field, one is able to estimate the effect of the ionosphere on the Global Positioning System (GPS) signal for a ground user. The lowest order effect, which is on the order of 0.1-100 m of group delay, is subtracted out by forming a linear combination of the dual frequencies of the GPS signal. One is left with second- and third-order effects that are estimated typically to be approximately 0-2 cm and approximately 0-2 mm at zenith, respectively, depending on the geographical location, the time of day, the time of year, the solar cycle, and the relative geometry of the magnetic field and the line of sight. Given the total electron content along a line of sight, the authors derive an approximation to the second-order term which is accurate to approximately 90 percent within the magnetic dipole moment model; this approximation can be used to reduce the second-order term to the millimeter level, thus potentially improving precise positioning in space and on the ground. The induced group delay, or phase advance, due to second- and third-order effects is examined for two ground receivers located at equatorial and mid-latitude regions tracking several GPS satellites.

Consistent lattice Boltzmann modeling of low-speed isothermal flows at finite Knudsen numbers in slip-flow regime: Application to plane boundaries

NASA Astrophysics Data System (ADS)

Silva, Goncalo; Semiao, Viriato

2017-07-01

The first nonequilibrium effect experienced by gaseous flows in contact with solid surfaces is the slip-flow regime. While the classical hydrodynamic description holds valid in bulk, at boundaries the fluid-wall interactions must consider slip. In comparison to the standard no-slip Dirichlet condition, the case of slip formulates as a Robin-type condition for the fluid tangential velocity. This makes its numerical modeling a challenging task, particularly in complex geometries. In this work, this issue is handled with the lattice Boltzmann method (LBM), motivated by the similarities between the closure relations of the reflection-type boundary schemes equipping the LBM equation and the slip velocity condition established by slip-flow theory. Based on this analogy, we derive, as central result, the structure of the LBM boundary closure relation that is consistent with the second-order slip velocity condition, applicable to planar walls. Subsequently, three tasks are performed. First, we clarify the limitations of existing slip velocity LBM schemes, based on discrete analogs of kinetic theory fluid-wall interaction models. Second, we present improved slip velocity LBM boundary schemes, constructed directly at discrete level, by extending the multireflection framework to the slip-flow regime. Here, two classes of slip velocity LBM boundary schemes are considered: (i) linear slip schemes, which are local but retain some calibration requirements and/or operation limitations, (ii) parabolic slip schemes, which use a two-point implementation but guarantee the consistent prescription of the intended slip velocity condition, at arbitrary plane wall discretizations, further dispensing any numerical calibration procedure. Third and final, we verify the improvements of our proposed slip velocity LBM boundary schemes against existing ones. The numerical tests evaluate the ability of the slip schemes to exactly accommodate the steady Poiseuille channel flow solution, over distinct wall slippage conditions, namely, no-slip, first-order slip, and second-order slip. The modeling of channel walls is discussed at both lattice-aligned and non-mesh-aligned configurations: the first case illustrates the numerical slip due to the incorrect modeling of slippage coefficients, whereas the second case adds the effect of spurious boundary layers created by the deficient accommodation of bulk solution. Finally, the slip-flow solutions predicted by LBM schemes are further evaluated for the Knudsen's paradox problem. As conclusion, this work establishes the parabolic accuracy of slip velocity schemes as the necessary condition for the consistent LBM modeling of the slip-flow regime.

Consistent lattice Boltzmann modeling of low-speed isothermal flows at finite Knudsen numbers in slip-flow regime: Application to plane boundaries.

PubMed

Silva, Goncalo; Semiao, Viriato

2017-07-01

The first nonequilibrium effect experienced by gaseous flows in contact with solid surfaces is the slip-flow regime. While the classical hydrodynamic description holds valid in bulk, at boundaries the fluid-wall interactions must consider slip. In comparison to the standard no-slip Dirichlet condition, the case of slip formulates as a Robin-type condition for the fluid tangential velocity. This makes its numerical modeling a challenging task, particularly in complex geometries. In this work, this issue is handled with the lattice Boltzmann method (LBM), motivated by the similarities between the closure relations of the reflection-type boundary schemes equipping the LBM equation and the slip velocity condition established by slip-flow theory. Based on this analogy, we derive, as central result, the structure of the LBM boundary closure relation that is consistent with the second-order slip velocity condition, applicable to planar walls. Subsequently, three tasks are performed. First, we clarify the limitations of existing slip velocity LBM schemes, based on discrete analogs of kinetic theory fluid-wall interaction models. Second, we present improved slip velocity LBM boundary schemes, constructed directly at discrete level, by extending the multireflection framework to the slip-flow regime. Here, two classes of slip velocity LBM boundary schemes are considered: (i) linear slip schemes, which are local but retain some calibration requirements and/or operation limitations, (ii) parabolic slip schemes, which use a two-point implementation but guarantee the consistent prescription of the intended slip velocity condition, at arbitrary plane wall discretizations, further dispensing any numerical calibration procedure. Third and final, we verify the improvements of our proposed slip velocity LBM boundary schemes against existing ones. The numerical tests evaluate the ability of the slip schemes to exactly accommodate the steady Poiseuille channel flow solution, over distinct wall slippage conditions, namely, no-slip, first-order slip, and second-order slip. The modeling of channel walls is discussed at both lattice-aligned and non-mesh-aligned configurations: the first case illustrates the numerical slip due to the incorrect modeling of slippage coefficients, whereas the second case adds the effect of spurious boundary layers created by the deficient accommodation of bulk solution. Finally, the slip-flow solutions predicted by LBM schemes are further evaluated for the Knudsen's paradox problem. As conclusion, this work establishes the parabolic accuracy of slip velocity schemes as the necessary condition for the consistent LBM modeling of the slip-flow regime.

Question order sensitivity of subjective well-being measures: focus on life satisfaction, self-rated health, and subjective life expectancy in survey instruments.

PubMed

Lee, Sunghee; McClain, Colleen; Webster, Noah; Han, Saram

2016-10-01

This study examines the effect of question context created by order in questionnaires on three subjective well-being measures: life satisfaction, self-rated health, and subjective life expectancy. We conducted two Web survey experiments. The first experiment (n = 648) altered the order of life satisfaction and self-rated health: (1) life satisfaction asked immediately after self-rated health; (2) self-rated health immediately after life satisfaction; and (3) two items placed apart. We examined their correlation coefficient by experimental condition and further examined its interaction with objective health. The second experiment (n = 479) asked life expectancy before and after parental mortality questions. Responses to life expectancy were compared by order using ANOVA, and we examined interaction with parental mortality status using ANCOVA. Additionally, response time and probes were examined. Correlation coefficients between self-rated health and life satisfaction differed significantly by order: 0.313 (life satisfaction first), 0.508 (apart), and 0.643 (self-rated health first). Differences were larger among respondents with chronic conditions. Response times were the shortest when self-rated health was asked first. When life expectancy asked after parental mortality questions, respondents reported considering parents more for answering life expectancy; and respondents with deceased parents reported significantly lower expectancy, but not those whose parents were alive. Question context effects exist. Findings suggest placing life satisfaction and self-rated health apart to avoid artificial attenuation or inflation in their association. Asking about parental mortality prior to life expectancy appears advantageous as this leads respondents to consider parental longevity more, an important factor for true longevity.

Reionization and its imprint of the cosmic microwave background

NASA Technical Reports Server (NTRS)

Dodelson, Scott; Jubas, Jay M.

1995-01-01

Early reionization changes the pattern of anisotropies expected in the cosmic microwave backgrond. To explore these changes, we derive from first principles the equations governing anisotropies, focusing on the interactions of photons with electrons. Vishniac (1987) claimed that second-order terms can be large in a reionized universe, so we derive equations correct to second order in the perturbations. There are many more second-order terms than were considered by Vishniac. To understand the basic physics involved, we present a simple analytic approximation to the first-order equation. Then, turning to the second order equation, we show that the Vishniac term is indeed the only important one. We also present numerical results for a variety of ionization histories (in a standard cold dark matter universe) and show quantitatively how the signal in several experiments depends on the ionization history. The most pronounced indication of a reionized universe would be seen in very small scale experiments; the expected signal in the Owens Valley experiment is smaller by a factor of order 10 if the last scattering surface is at a redshift z approximately = 100 as it would be if the universe were reionized very early. On slightly larger scales, the expected signal in a reionized universe is smaller than it would be with standard recombination, but only a factor of 2 or so. The signal is even smaller in these experiments in the intermediate case where some photons last scattered at the standard recombination epoch.

Acoustic streaming in simplified liquid rocket engines with transverse mode oscillations

NASA Astrophysics Data System (ADS)

Fischbach, Sean R.; Flandro, Gary A.; Majdalani, Joseph

2010-06-01

This study considers a simplified model of a liquid rocket engine in which uniform injection is imposed at the faceplate. The corresponding cylindrical chamber has a small length-to-diameter ratio with respect to solid and hybrid rockets. Given their low chamber aspect ratios, liquid thrust engines are known to experience severe tangential and radial oscillation modes more often than longitudinal ones. In order to model this behavior, tangential and radial waves are superimposed onto a basic mean-flow model that consists of a steady, uniform axial velocity throughout the chamber. Using perturbation tools, both potential and viscous flow equations are then linearized in the pressure wave amplitude and solved to the second order. The effects of the headwall Mach number are leveraged as well. While the potential flow analysis does not predict any acoustic streaming effects, the viscous solution carried out to the second order gives rise to steady secondary flow patterns near the headwall. These axisymmetric, steady contributions to the tangential and radial traveling waves are induced by the convective flow motion through interactions with inertial and viscous forces. We find that suppressing either the convective terms or viscosity at the headwall leads to spurious solutions that are free from streaming. In our problem, streaming is initiated at the headwall, within the boundary layer, and then extends throughout the chamber. We find that nonlinear streaming effects of tangential and radial waves act to alter the outer solution inside a cylinder with headwall injection. As a result of streaming, the radial wave velocities are intensified in one-half of the domain and reduced in the opposite half at any instant of time. Similarly, the tangential waves are either enhanced or weakened in two opposing sectors that are at 90° angle to the radial velocity counterparts. The second-order viscous solution that we obtain clearly displays both an oscillating and a steady flow component. The steady part can be an important contributor to wave steepening, a mechanism that is often observed during the onset of acoustic instability.

Enhanced sensitivity at higher-order exceptional points

NASA Astrophysics Data System (ADS)

Hodaei, Hossein; Hassan, Absar U.; Wittek, Steffen; Garcia-Gracia, Hipolito; El-Ganainy, Ramy; Christodoulides, Demetrios N.; Khajavikhan, Mercedeh

2017-08-01

Non-Hermitian degeneracies, also known as exceptional points, have recently emerged as a new way to engineer the response of open physical systems, that is, those that interact with the environment. They correspond to points in parameter space at which the eigenvalues of the underlying system and the corresponding eigenvectors simultaneously coalesce. In optics, the abrupt nature of the phase transitions that are encountered around exceptional points has been shown to lead to many intriguing phenomena, such as loss-induced transparency, unidirectional invisibility, band merging, topological chirality and laser mode selectivity. Recently, it has been shown that the bifurcation properties of second-order non-Hermitian degeneracies can provide a means of enhancing the sensitivity (frequency shifts) of resonant optical structures to external perturbations. Of particular interest is the use of even higher-order exceptional points (greater than second order), which in principle could further amplify the effect of perturbations, leading to even greater sensitivity. Although a growing number of theoretical studies have been devoted to such higher-order degeneracies, their experimental demonstration in the optical domain has so far remained elusive. Here we report the observation of higher-order exceptional points in a coupled cavity arrangement—specifically, a ternary, parity-time-symmetric photonic laser molecule—with a carefully tailored gain-loss distribution. We study the system in the spectral domain and find that the frequency response associated with this system follows a cube-root dependence on induced perturbations in the refractive index. Our work paves the way for utilizing non-Hermitian degeneracies in fields including photonics, optomechanics, microwaves and atomic physics.

Virtual spring damper method for nonholonomic robotic swarm self-organization and leader following

NASA Astrophysics Data System (ADS)

Wiech, Jakub; Eremeyev, Victor A.; Giorgio, Ivan

2018-04-01

In this paper, we demonstrate a method for self-organization and leader following of nonholonomic robotic swarm based on spring damper mesh. By self-organization of swarm robots we mean the emergence of order in a swarm as the result of interactions among the single robots. In other words the self-organization of swarm robots mimics some natural behavior of social animals like ants among others. The dynamics of two-wheel robot is derived, and a relation between virtual forces and robot control inputs is defined in order to establish stable swarm formation. Two cases of swarm control are analyzed. In the first case the swarm cohesion is achieved by virtual spring damper mesh connecting nearest neighboring robots without designated leader. In the second case we introduce a swarm leader interacting with nearest and second neighbors allowing the swarm to follow the leader. The paper ends with numeric simulation for performance evaluation of the proposed control method.

Magnetic quantum tunneling: key insights from multi-dimensional high-field EPR.

PubMed

Lawrence, J; Yang, E-C; Hendrickson, D N; Hill, S

2009-08-21

Multi-dimensional high-field/frequency electron paramagnetic resonance (HFEPR) spectroscopy is performed on single-crystals of the high-symmetry spin S = 4 tetranuclear single-molecule magnet (SMM) [Ni(hmp)(dmb)Cl](4), where hmp(-) is the anion of 2-hydroxymethylpyridine and dmb is 3,3-dimethyl-1-butanol. Measurements performed as a function of the applied magnetic field strength and its orientation within the hard-plane reveal the four-fold behavior associated with the fourth order transverse zero-field splitting (ZFS) interaction, (1/2)B(S + S), within the framework of a rigid spin approximation (with S = 4). This ZFS interaction mixes the m(s) = +/-4 ground states in second order of perturbation, generating a sizeable (12 MHz) tunnel splitting, which explains the fast magnetic quantum tunneling in this SMM. Meanwhile, multi-frequency measurements performed with the field parallel to the easy-axis reveal HFEPR transitions associated with excited spin multiplets (S < 4). Analysis of the temperature dependence of the intensities of these transitions enables determination of the isotropic Heisenberg exchange constant, J = -6.0 cm(-1), which couples the four spin s = 1 Ni(II) ions within the cluster, as well as a characterization of the ZFS within excited states. The combined experimental studies support recent work indicating that the fourth order anisotropy associated with the S = 4 state originates from second order ZFS interactions associated with the individual Ni(II) centers, but only as a result of higher-order processes that occur via S-mixing between the ground state and higher-lying (S < 4) spin multiplets. We argue that this S-mixing plays an important role in the low-temperature quantum dynamics associated with many other well known SMMs.

Ising lattices with +/-J second-nearest-neighbor interactions

NASA Astrophysics Data System (ADS)

Ramírez-Pastor, A. J.; Nieto, F.; Vogel, E. E.

1997-06-01

Second-nearest-neighbor interactions are added to the usual nearest-neighbor Ising Hamiltonian for square lattices in different ways. The starting point is a square lattice where half the nearest-neighbor interactions are ferromagnetic and the other half of the bonds are antiferromagnetic. Then, second-nearest-neighbor interactions can also be assigned randomly or in a variety of causal manners determined by the nearest-neighbor interactions. In the present paper we consider three causal and three random ways of assigning second-nearest-neighbor exchange interactions. Several ground-state properties are then calculated for each of these lattices:energy per bond ɛg, site correlation parameter pg, maximal magnetization μg, and fraction of unfrustrated bonds hg. A set of 500 samples is considered for each size N (number of spins) and array (way of distributing the N spins). The properties of the original lattices with only nearest-neighbor interactions are already known, which allows realizing the effect of the additional interactions. We also include cubic lattices to discuss the distinction between coordination number and dimensionality. Comparison with results for triangular and honeycomb lattices is done at specific points.

Born-Oppenheimer approximation for a singular system

NASA Astrophysics Data System (ADS)

Akbas, Haci; Turgut, O. Teoman

2018-01-01

We discuss a simple singular system in one dimension, two heavy particles interacting with a light particle via an attractive contact interaction and not interacting among themselves. It is natural to apply the Born-Oppenheimer approximation to this problem. We present a detailed discussion of this approach; the advantage of this simple model is that one can estimate the error terms self-consistently. Moreover, a Fock space approach to this problem is presented where an expansion can be proposed to get higher order corrections. A slight modification of the same problem in which the light particle is relativistic is discussed in a later section by neglecting pair creation processes. Here, the second quantized description is more challenging, but with some care, one can recover the first order expression exactly.

Tidal interactions in the expanding universe - The formation of prolate systems

NASA Technical Reports Server (NTRS)

Binney, J.; Silk, J.

1979-01-01

The study estimates the magnitude of the anisotropy that can be tidally induced in neighboring initially spherical protostructures, be they protogalaxies, protoclusters, or even uncollapsed density enhancements in the large-scale structure of the universe. It is shown that the linear analysis of tidal interactions developed by Peebles (1969) predicts that the anisotropy energy of a perturbation grows to first order in a small dimensionless parameter, whereas the net angular momentum acquired is of second order. A simple model is presented for the growth of anisotropy by tidal interactions during the nonlinear stage of the development of perturbations. A possible observational test is described of the alignment predicted by the model between the orientations of large-scale perturbations and the positions of neighboring density enhancements.

The effect of normal load on polytetrafluoroethylene tribology.

PubMed

Barry, Peter R; Chiu, Patrick Y; Perry, Scott S; Sawyer, W Gregory; Phillpot, Simon R; Sinnott, Susan B

2009-04-08

The tribological behavior of oriented poly(tetrafluoroethylene) (PTFE) sliding surfaces is examined as a function of sliding direction and applied normal load in classical molecular dynamics (MD) simulations. The forces are calculated with the second-generation reactive empirical bond-order potential for short-range interactions, and with a Lennard-Jones potential for long-range interactions. The range of applied normal loads considered is 5-30 nN. The displacement of interfacial atoms from their initial positions during sliding is found to vary by a factor of seven, depending on the relative orientation of the sliding chains. However, within each sliding configuration the magnitude of the interfacial atomic displacements exhibits little dependence on load over the range considered. The predicted friction coefficients are also found to vary with chain orientation and are in excellent quantitative agreement with experimental measurements.

Multilevel adaptive control of nonlinear interconnected systems.

PubMed

Motallebzadeh, Farzaneh; Ozgoli, Sadjaad; Momeni, Hamid Reza

2015-01-01

This paper presents an adaptive backstepping-based multilevel approach for the first time to control nonlinear interconnected systems with unknown parameters. The system consists of a nonlinear controller at the first level to neutralize the interaction terms, and some adaptive controllers at the second level, in which the gains are optimally tuned using genetic algorithm. The presented scheme can be used in systems with strong couplings where completely ignoring the interactions leads to problems in performance or stability. In order to test the suitability of the method, two case studies are provided: the uncertain double and triple coupled inverted pendulums connected by springs with unknown parameters. The simulation results show that the method is capable of controlling the system effectively, in both regulation and tracking tasks. Copyright © 2014 ISA. Published by Elsevier Ltd. All rights reserved.

The effect of normal load on polytetrafluoroethylene tribology

NASA Astrophysics Data System (ADS)

Barry, Peter R.; Chiu, Patrick Y.; Perry, Scott S.; Sawyer, W. Gregory; Phillpot, Simon R.; Sinnott, Susan B.

2009-04-01

The tribological behavior of oriented poly(tetrafluoroethylene) (PTFE) sliding surfaces is examined as a function of sliding direction and applied normal load in classical molecular dynamics (MD) simulations. The forces are calculated with the second-generation reactive empirical bond-order potential for short-range interactions, and with a Lennard-Jones potential for long-range interactions. The range of applied normal loads considered is 5-30 nN. The displacement of interfacial atoms from their initial positions during sliding is found to vary by a factor of seven, depending on the relative orientation of the sliding chains. However, within each sliding configuration the magnitude of the interfacial atomic displacements exhibits little dependence on load over the range considered. The predicted friction coefficients are also found to vary with chain orientation and are in excellent quantitative agreement with experimental measurements.

Clarifying the role of mean centring in multicollinearity of interaction effects.

PubMed

Shieh, Gwowen

2011-11-01

Moderated multiple regression (MMR) is frequently employed to analyse interaction effects between continuous predictor variables. The procedure of mean centring is commonly recommended to mitigate the potential threat of multicollinearity between predictor variables and the constructed cross-product term. Also, centring does typically provide more straightforward interpretation of the lower-order terms. This paper attempts to clarify two methodological issues of potential confusion. First, the positive and negative effects of mean centring on multicollinearity diagnostics are explored. It is illustrated that the mean centring method is, depending on the characteristics of the data, capable of either increasing or decreasing various measures of multicollinearity. Second, the exact reason why mean centring does not affect the detection of interaction effects is given. The explication shows the symmetrical influence of mean centring on the corrected sum of squares and variance inflation factor of the product variable while maintaining the equivalence between the two residual sums of squares for the regression of the product term on the two predictor variables. Thus the resulting test statistic remains unchanged regardless of the obvious modification of multicollinearity with mean centring. These findings provide a clear understanding and demonstration on the diverse impact of mean centring in MMR applications. ©2011 The British Psychological Society.

A mixed-order nonlinear diffusion compressed sensing MR image reconstruction.

PubMed

Joy, Ajin; Paul, Joseph Suresh

2018-03-07

Avoid formation of staircase artifacts in nonlinear diffusion-based MR image reconstruction without compromising computational speed. Whereas second-order diffusion encourages the evolution of pixel neighborhood with uniform intensities, fourth-order diffusion considers smooth region to be not necessarily a uniform intensity region but also a planar region. Therefore, a controlled application of fourth-order diffusivity function is used to encourage second-order diffusion to reconstruct the smooth regions of the image as a plane rather than a group of blocks, while not being strong enough to introduce the undesirable speckle effect. Proposed method is compared with second- and fourth-order nonlinear diffusion reconstruction, total variation (TV), total generalized variation, and higher degree TV using in vivo data sets for different undersampling levels with application to dictionary learning-based reconstruction. It is observed that the proposed technique preserves sharp boundaries in the image while preventing the formation of staircase artifacts in the regions of smoothly varying pixel intensities. It also shows reduced error measures compared with second-order nonlinear diffusion reconstruction or TV and converges faster than TV-based methods. Because nonlinear diffusion is known to be an effective alternative to TV for edge-preserving reconstruction, the crucial aspect of staircase artifact removal is addressed. Reconstruction is found to be stable for the experimentally determined range of fourth-order regularization parameter, and therefore not does not introduce a parameter search. Hence, the computational simplicity of second-order diffusion is retained. © 2018 International Society for Magnetic Resonance in Medicine.

Analytical interatomic potential for modeling nonequilibrium processes in the W-C-H system

NASA Astrophysics Data System (ADS)

Juslin, N.; Erhart, P.; Träskelin, P.; Nord, J.; Henriksson, K. O. E.; Nordlund, K.; Salonen, E.; Albe, K.

2005-12-01

A reactive interatomic potential based on an analytical bond-order scheme is developed for the ternary system W-C-H. The model combines Brenner's hydrocarbon potential with parameter sets for W-W, W-C, and W-H interactions and is adjusted to materials properties of reference structures with different local atomic coordinations including tungsten carbide, W-H molecules, as well as H dissolved in bulk W. The potential has been tested in various scenarios, such as surface, defect, and melting properties, none of which were considered in the fitting. The intended area of application is simulations of hydrogen and hydrocarbon interactions with tungsten, which have a crucial role in fusion reactor plasma-wall interactions. Furthermore, this study shows that the angular-dependent bond-order scheme can be extended to second nearest-neighbor interactions, which are relevant in body-centered-cubic metals. Moreover, it provides a possibly general route for modeling metal carbides.

Nematic order on the surface of a three-dimensional topological insulator

NASA Astrophysics Data System (ADS)

Lundgren, Rex; Yerzhakov, Hennadii; Maciejko, Joseph

2017-12-01

We study the spontaneous breaking of rotational symmetry in the helical surface state of three-dimensional topological insulators due to strong electron-electron interactions, focusing on time-reversal invariant nematic order. Owing to the strongly spin-orbit coupled nature of the surface state, the nematic order parameter is linear in the electron momentum and necessarily involves the electron spin, in contrast with spin-degenerate nematic Fermi liquids. For a chemical potential at the Dirac point (zero doping), we find a first-order phase transition at zero temperature between isotropic and nematic Dirac semimetals. This extends to a thermal phase transition that changes from first to second order at a finite-temperature tricritical point. At finite doping, we find a transition between isotropic and nematic helical Fermi liquids that is second order even at zero temperature. Focusing on finite doping, we discuss various observable consequences of nematic order, such as anisotropies in transport and the spin susceptibility, the partial breakdown of spin-momentum locking, collective modes and induced spin fluctuations, and non-Fermi-liquid behavior at the quantum critical point and in the nematic phase.

An Investigation Into the Range of Sea State Conditions Necessary for the Generation of Seafloor Pressures and Secondary Microseisms in the Northeast Atlantic, West of Ireland

NASA Astrophysics Data System (ADS)

Donne, S. E.; Bean, C. J.; Dias, F.; Christodoulides, P.

2016-12-01

Ocean generated microseisms propagate mainly as Rayleigh and Love waves and are a result of the mechanical coupling between the ocean and the solid earth. There are two types of microseism, primary and secondary. Primary microseisms are generated when a travelling ocean wave enters shallow water or coastal regions and the associated pressure profile, which decays exponentially with depth, is non zero at the seafloor. Secondary microseisms on the other hand are generated by the second order non linear effect associated with a standing wave, through ocean wave- wave interactions. Secondary microseisms can therefore be generated in any water depth. The conditions required to generate secondary microseisms through wave- wave interactions are presented in Longuet-Higgins (1950) through the interaction of two travelling waves with the same wave period at an angle of 180 degrees. Equivalent surface pressure density (p2l) is modelled within the numerical ocean wave model, Wavewatch III and is the microseism source term. This work investigates the theoretical pressures associated with the interaction of two travelling waves with varying wave periods and wave amplitude at a range of incident angles. Theoretical seafloor pressures are calculated off the Southwest coast of Ireland and are compared with terrestrially recorded microseism data as well as oceanographic parameters and measured seafloor pressures. The results indicate that a broad range of sea state conditions can generate second order pressures at the seafloor which are consistent with measured seafloor measurements in the same location. While secondary microseism amplitudes may be used to infer ocean wave parameters this work has implications for doing so and these will be presented. Local seismic arrays in Ireland allow us to monitor and track the spatiotemporal evolution of these microseism source regions.

The direct reaction field hamiltonian: Analysis of the dispersion term and application to the water dimer

NASA Astrophysics Data System (ADS)

Thole, B. T.; Van Duijnen, P. Th.

1982-10-01

The induction and dispersion terms obtained from quantum-mechanical calculations with a direct reaction field hamiltonian are compared to second order perturbation theory expressions. The dispersion term is shown to give an upper bound which is a generalization of Alexander's upper bound. The model is illustrated by a calculation on the interactions in the water dimer. The long range Coulomb, induction and dispersion interactions are reasonably reproduced.

Evaluation of temperature history of a spherical nanosystem irradiated with various short-pulse laser sources

NASA Astrophysics Data System (ADS)

Lahiri, Arnab; Mondal, Pranab K.

2018-04-01

Spatiotemporal thermal response and characteristics of net entropy production rate of a gold nanosphere (radius: 50-200 nm), subjected to a short-pulse, femtosecond laser is reported. In order to correctly illustrate the temperature history of laser-metal interaction(s) at picoseconds transient with a comprehensive single temperature definition in macroscale and to further understand how the thermophysical response of the single-phase lag (SPL) and dual-phase lag (DPL) frameworks (with various lag-ratios') differs, governing energy equations derived from these benchmark non-Fourier frameworks are numerically solved and thermodynamic assessment under both the classical irreversible thermodynamics (CIT) as well as extended irreversible thermodynamics (EIT) frameworks is subsequently carried out. Under the frameworks of SPL and DPL with small lag ratio, thermophysical anomalies such as temperature overshooting characterized by adverse temperature gradient is observed to violate the local thermodynamic equilibrium (LTE) hypothesis. The EIT framework, however, justifies the compatibility of overshooting of temperature with the second law of thermodynamics under a nonequilibrium paradigm. The DPL framework with higher lag ratio was however observed to remain free from temperature overshooting and finds suitable consistency with LTE hypothesis. In order to solve the dimensional non-Fourier governing energy equation with volumetric laser-irradiation source term(s), the lattice Boltzmann method (LBM) is extended and a three-time level, fully implicit, second order accurate finite difference method (FDM) is illustrated. For all situations under observation, the LBM scheme is featured to be computationally superior to remaining FDM schemes. With detailed prediction of maximum temperature rise and the corresponding peaking time by all the numerical schemes, effects of the change of radius of the gold nanosphere, the magnitude of fluence of laser, and laser irradiation with multiple pulses on thermal energy transport and lagging behavior (if any) are further elucidated at different radial locations of the gold nanosphere. Last, efforts are further made to address the thermophysical characteristics when effective thermal conductivity (with temporal and size effects) is considered instead of the usual bulk thermal conductivity.

Azimuthal-angle dependence of charged-pion-interferometry measurements with respect to second- and third-order event planes in Au+Au collisions at √[S(NN)]=200  GeV.

PubMed

Adare, A; Afanasiev, S; Aidala, C; Ajitanand, N N; Akiba, Y; Al-Bataineh, H; Alexander, J; Aoki, K; Aramaki, Y; Atomssa, E T; Averbeck, R; Awes, T C; Azmoun, B; Babintsev, V; Bai, M; Baksay, G; Baksay, L; Barish, K N; Bassalleck, B; Basye, A T; Bathe, S; Baublis, V; Baumann, C; Bazilevsky, A; Belikov, S; Belmont, R; Bennett, R; Berdnikov, A; Berdnikov, Y; Bickley, A A; Bok, J S; Boyle, K; Brooks, M L; Buesching, H; Bumazhnov, V; Bunce, G; Butsyk, S; Camacho, C M; Campbell, S; Chen, C-H; Chi, C Y; Chiu, M; Choi, I J; Choudhury, R K; Christiansen, P; Chujo, T; Chung, P; Chvala, O; Cianciolo, V; Citron, Z; Cole, B A; Connors, M; Constantin, P; Csanád, M; Csörgő, T; Dahms, T; Dairaku, S; Danchev, I; Das, K; Datta, A; David, G; Denisov, A; Deshpande, A; Desmond, E J; Dietzsch, O; Dion, A; Donadelli, M; Drapier, O; Drees, A; Drees, K A; Durham, J M; Durum, A; Dutta, D; Edwards, S; Efremenko, Y V; Ellinghaus, F; Engelmore, T; Enokizono, A; En'yo, H; Esumi, S; Fadem, B; Fields, D E; Finger, M; Finger, M; Fleuret, F; Fokin, S L; Fraenkel, Z; Frantz, J E; Franz, A; Frawley, A D; Fujiwara, K; Fukao, Y; Fusayasu, T; Garishvili, I; Glenn, A; Gong, H; Gonin, M; Goto, Y; Granier de Cassagnac, R; Grau, N; Greene, S V; Grosse Perdekamp, M; Gunji, T; Gustafsson, H-Å; Haggerty, J S; Hahn, K I; Hamagaki, H; Hamblen, J; Han, R; Hanks, J; Hartouni, E P; Haslum, E; Hayano, R; He, X; Heffner, M; Hemmick, T K; Hester, T; Hill, J C; Hohlmann, M; Holzmann, W; Homma, K; Hong, B; Horaguchi, T; Hornback, D; Huang, S; Ichihara, T; Ichimiya, R; Ide, J; Ikeda, Y; Imai, K; Inaba, M; Isenhower, D; Ishihara, M; Isobe, T; Issah, M; Isupov, A; Ivanischev, D; Jacak, B V; Jia, J; Jin, J; Johnson, B M; Joo, K S; Jouan, D; Jumper, D S; Kajihara, F; Kametani, S; Kamihara, N; Kamin, J; Kang, J H; Kapustinsky, J; Karatsu, K; Kawall, D; Kawashima, M; Kazantsev, A V; Kempel, T; Khanzadeev, A; Kijima, K M; Kim, B I; Kim, D H; Kim, D J; Kim, E; Kim, E-J; Kim, S H; Kim, Y-J; Kinney, E; Kiriluk, K; Kiss, A; Kistenev, E; Kochenda, L; Komkov, B; Konno, M; Koster, J; Kotchetkov, D; Kozlov, A; Král, A; Kravitz, A; Kunde, G J; Kurita, K; Kurosawa, M; Kwon, Y; Kyle, G S; Lacey, R; Lai, Y S; Lajoie, J G; Lebedev, A; Lee, D M; Lee, J; Lee, K; Lee, K B; Lee, K S; Leitch, M J; Leite, M A L; Leitner, E; Lenzi, B; Li, X; Liebing, P; Linden Levy, L A; Liška, T; Litvinenko, A; Liu, H; Liu, M X; Love, B; Luechtenborg, R; Lynch, D; Maguire, C F; Makdisi, Y I; Malakhov, A; Malik, M D; Manko, V I; Mannel, E; Mao, Y; Masui, H; Matathias, F; McCumber, M; McGaughey, P L; Means, N; Meredith, B; Miake, Y; Mignerey, A C; Mikeš, P; Miki, K; Milov, A; Mishra, M; Mitchell, J T; Mohanty, A K; Morino, Y; Morreale, A; Morrison, D P; Moukhanova, T V; Murata, J; Nagamiya, S; Nagle, J L; Naglis, M; Nagy, M I; Nakagawa, I; Nakamiya, Y; Nakamura, T; Nakano, K; Newby, J; Nguyen, M; Niida, T; Nouicer, R; Nyanin, A S; O'Brien, E; Oda, S X; Ogilvie, C A; Oka, M; Okada, K; Onuki, Y; Oskarsson, A; Ouchida, M; Ozawa, K; Pak, R; Pantuev, V; Papavassiliou, V; Park, I H; Park, J; Park, S K; Park, W J; Pate, S F; Pei, H; Peng, J-C; Pereira, H; Peresedov, V; Peressounko, D Yu; Pinkenburg, C; Pisani, R P; Proissl, M; Purschke, M L; Purwar, A K; Qu, H; Rak, J; Rakotozafindrabe, A; Ravinovich, I; Read, K F; Reygers, K; Riabov, V; Riabov, Y; Richardson, E; Roach, D; Roche, G; Rolnick, S D; Rosati, M; Rosen, C A; Rosendahl, S S E; Rosnet, P; Rukoyatkin, P; Ružička, P; Sahlmueller, B; Saito, N; Sakaguchi, T; Sakashita, K; Samsonov, V; Sano, S; Sato, T; Sawada, S; Sedgwick, K; Seele, J; Seidl, R; Semenov, A Yu; Seto, R; Sharma, D; Shein, I; Shibata, T-A; Shigaki, K; Shimomura, M; Shoji, K; Shukla, P; Sickles, A; Silva, C L; Silvermyr, D; Silvestre, C; Sim, K S; Singh, B K; Singh, C P; Singh, V; Slunečka, M; Soltz, R A; Sondheim, W E; Sorensen, S P; Sourikova, I V; Sparks, N A; Stankus, P W; Stenlund, E; Stoll, S P; Sugitate, T; Sukhanov, A; Sziklai, J; Takagui, E M; Taketani, A; Tanabe, R; Tanaka, Y; Tanida, K; Tannenbaum, M J; Tarafdar, S; Taranenko, A; Tarján, P; Themann, H; Thomas, T L; Todoroki, T; Togawa, M; Toia, A; Tomášek, L; Torii, H; Towell, R S; Tserruya, I; Tsuchimoto, Y; Vale, C; Valle, H; van Hecke, H W; Vazquez-Zambrano, E; Veicht, A; Velkovska, J; Vértesi, R; Vinogradov, A A; Virius, M; Vrba, V; Vznuzdaev, E; Wang, X R; Watanabe, D; Watanabe, K; Watanabe, Y; Wei, F; Wei, R; Wessels, J; White, S N; Winter, D; Wood, J P; Woody, C L; Wright, R M; Wysocki, M; Xie, W; Yamaguchi, Y L; Yamaura, K; Yang, R; Yanovich, A; Ying, J; Yokkaichi, S; You, Z; Young, G R; Younus, I; Yushmanov, I E; Zajc, W A; Zhang, C; Zhou, S; Zolin, L

2014-06-06

Charged-pion-interferometry measurements were made with respect to the second- and third-order event plane for Au+Au collisions at sqrt[s_{NN}]=200  GeV. A strong azimuthal-angle dependence of the extracted Gaussian-source radii was observed with respect to both the second- and third-order event planes. The results for the second-order dependence indicate that the initial eccentricity is reduced during the medium evolution, which is consistent with previous results. In contrast, the results for the third-order dependence indicate that the initial triangular shape is significantly reduced and potentially reversed by the end of the medium evolution, and that the third-order oscillations are largely dominated by the dynamical effects from triangular flow.

A second-order cell-centered Lagrangian ADER-MOOD finite volume scheme on multidimensional unstructured meshes for hydrodynamics

NASA Astrophysics Data System (ADS)

Boscheri, Walter; Dumbser, Michael; Loubère, Raphaël; Maire, Pierre-Henri

2018-04-01

In this paper we develop a conservative cell-centered Lagrangian finite volume scheme for the solution of the hydrodynamics equations on unstructured multidimensional grids. The method is derived from the Eucclhyd scheme discussed in [47,43,45]. It is second-order accurate in space and is combined with the a posteriori Multidimensional Optimal Order Detection (MOOD) limiting strategy to ensure robustness and stability at shock waves. Second-order of accuracy in time is achieved via the ADER (Arbitrary high order schemes using DERivatives) approach. A large set of numerical test cases is proposed to assess the ability of the method to achieve effective second order of accuracy on smooth flows, maintaining an essentially non-oscillatory behavior on discontinuous profiles, general robustness ensuring physical admissibility of the numerical solution, and precision where appropriate.

Flowfield analysis for successive oblique shock wave-turbulent boundary layer interactions

NASA Technical Reports Server (NTRS)

Sun, C. C.; Childs, M. E.

1976-01-01

A computation procedure is described for predicting the flowfields which develop when successive interactions between oblique shock waves and a turbulent boundary layer occur. Such interactions may occur, for example, in engine inlets for supersonic aircraft. Computations are carried out for axisymmetric internal flows at M 3.82 and 2.82. The effect of boundary layer bleed is considered for the M 2.82 flow. A control volume analysis is used to predict changes in the flow field across the interactions. Two bleed flow models have been considered. A turbulent boundary layer program is used to compute changes in the boundary layer between the interactions. The results given are for flows with two shock wave interactions and for bleed at the second interaction site. In principle the method described may be extended to account for additional interactions. The predicted results are compared with measured results and are shown to be in good agreement when the bleed flow rate is low (on the order of 3% of the boundary layer mass flow), or when there is no bleed. As the bleed flow rate is increased, differences between the predicted and measured results become larger. Shortcomings of the bleed flow models at higher bleed flow rates are discussed.

Magnetic anisotropy in binuclear complexes in the weak-exchange limit: From the multispin to the giant-spin Hamiltonian

NASA Astrophysics Data System (ADS)

Maurice, Rémi; de Graaf, Coen; Guihéry, Nathalie

2010-06-01

This paper studies the physical basis of the giant-spin Hamiltonian, which is usually used to describe the anisotropy of single-molecule magnets. A rigorous extraction of the model has been performed in the weak-exchange limit of a binuclear centrosymmetric Ni(II) complex, using correlated ab initio calculations and effective Hamiltonian theory. It is shown that the giant-spin Hamiltonian is not appropriate to describe polynuclear complexes as soon as spin mixing becomes non-negligible. A relevant model is proposed involving fourth-order operators, different from the traditionally used Stevens operators. The new giant-spin Hamiltonian correctly reproduces the effects of the spin mixing in the weak-exchange limit. A procedure to switch on and off the spin mixing in the extraction has been implemented in order to separate this effect from other anisotropic effects and to numerically evaluate both contributions to the tunnel splitting. Furthermore, the new giant-spin Hamiltonian has been derived analytically from the multispin Hamiltonian at the second order of perturbation and the theoretical link between the two models is studied to gain understanding concerning the microscopic origin of the fourth-order interaction in terms of axial, rhombic, or mixed (axial-rhombic) character. Finally, an adequate method is proposed to extract the proper magnetic axes frame for polynuclear anisotropic systems.

The Effects of Explicit Teaching of Strategies, Second-Order Concepts, and Epistemological Underpinnings on Students' Ability to Reason Causally in History

ERIC Educational Resources Information Center

Stoel, Gerhard L.; van Drie, Jannet P.; van Boxtel, Carla A. M.

2017-01-01

This article reports an experimental study on the effects of explicit teaching on 11th grade students' ability to reason causally in history. Underpinned by the model of domain learning, explicit teaching is conceptualized as multidimensional, focusing on strategies and second-order concepts to generate and verbalize causal explanations and…

Coupled tensorial forms of the second-order effective Hamiltonian for open-subshell atoms in jj-coupling

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

Jursenas, Rytis, E-mail: Rytis.Jursenas@tfai.vu.l; Merkelis, Gintaras

2011-01-15

General expressions for the second-order effective atomic Hamiltonian are derived for open-subshell atoms in jj-coupling. The expansion terms are presented as N-body (N=0,1,2,3) effective operators given in the second quantization representation in coupled tensorial form. Two alternative coupled tensorial forms for each expansion term have been developed. To reduce the number of expressions of the effective Hamiltonian, the reduced matrix elements of antisymmetric two-particle wavefunctions are involved in the consideration. The general expressions presented allow the determination of the spin-angular part of expansion terms when studying correlation effects dealing with a number of problems in atomic structure calculations.

Second sound and the density response function in uniform superfluid atomic gases

NASA Astrophysics Data System (ADS)

Hu, H.; Taylor, E.; Liu, X.-J.; Stringari, S.; Griffin, A.

2010-04-01

Recently, there has been renewed interest in second sound in superfluid Bose and Fermi gases. By using two-fluid hydrodynamic theory, we review the density response χnn(q, ω) of these systems as a tool to identify second sound in experiments based on density probes. Our work generalizes the well-known studies of the dynamic structure factor S(q, ω) in superfluid 4He in the critical region. We show that, in the unitary limit of uniform superfluid Fermi gases, the relative weight of second versus first sound in the compressibility sum rule is given by the Landau-Placzek ratio \\epsilon_{\\mathrm{LP}}\\equiv (\\bar{c}_p-\\bar{c}_v)/\\bar{c}_v for all temperatures below Tc. In contrast to superfluid 4He, epsilonLP is much larger in strongly interacting Fermi gases, being already of order unity for T~0.8Tc, thereby providing promising opportunities to excite second sound with density probes. The relative weights of first and second sound are quite different in S(q, ω) (measured in pulse propagation studies) as compared with Imχnn(q, ω) (measured in two-photon Bragg scattering). We show that first and second sound in S(q, ω) in a strongly interacting Bose-condensed gas are similar to those in a Fermi gas at unitarity. However, in a weakly interacting Bose gas, first and second sound are mainly uncoupled oscillations of the thermal cloud and condensate, respectively, and second sound has most of the spectral weight in S(q, ω). We also discuss the behaviour of the superfluid and normal fluid velocity fields involved in first and second sound.

Second-order motions contribute to vection.

PubMed

Gurnsey, R; Fleet, D; Potechin, C

1998-09-01

First- and second-order motions differ in their ability to induce motion aftereffects (MAEs) and the kinetic depth effect (KDE). To test whether second-order stimuli support computations relating to motion-in-depth we examined the vection illusion (illusory self motion induced by image flow) using a vection stimulus (V, expanding concentric rings) that depicted a linear path through a circular tunnel. The set of vection stimuli contained differing amounts of first- and second-order motion energy (ME). Subjects reported the duration of the perceived MAEs and the duration of their vection percept. In Experiment 1 both MAEs and vection durations were longest when the first-order (Fourier) components of V were present in the stimulus. In Experiment 2, V was multiplicatively combined with static noise carriers having different check sizes. The amount of first-order ME associated with V increases with check size. MAEs were found to increase with check size but vection durations were unaffected. In general MAEs depend on the amount of first-order ME present in the signal. Vection, on the other hand, appears to depend on a representation of image flow that combines first- and second-order ME.

A Comparison of Measured Tone Modes for Two Low Noise Propulsion Fans

NASA Technical Reports Server (NTRS)

Heidelberg, Laurence J.; Elliott, David M.

2000-01-01

The acoustic modes for two low tip speed propulsion fans were measured to examine the effects of fan tip speed, at constant pressure ratio. A continuously rotating microphone method was used that provided the complete modal structure (circumferential and radial order) at the fundamental and second harmonic of the blade passing tone as well as most of the third harmonic modes. The fans are compared in terms of their rotor/stator interaction modal power, and total tone power. It was hoped that the lower tip speed might produce less noise. This was not the case. The higher tip speed fan, at both takeoff and cutback speeds, had lower tone and interaction levels. This could be an indication that the higher aerodynamic loading required to produce the same pressure ratio for the lower tip speed fan resulted in a greater velocity deficit in the blade wakes and thus more noise. Results consistent with expected rotor transmission effects were noted in the inlet modal structures of both fans.

Effects of interaction strength, doping, and frustration on the antiferromagnetic phase of the two-dimensional Hubbard model

DOE PAGES

Fratino, L.; Charlebois, M.; Sémon, P.; ...

2017-12-19

Recent quantum-gas microscopy of ultracold atoms and scanning tunneling microscopy of the cuprates reveal new detailed information about doped Mott antiferromagnets, which can be compared with calculations. Using cellular dynamical mean-field theory, we map out the antiferromagnetic (AF) phase of the two-dimensional Hubbard model as a function of interaction strength U, hole doping δ, and temperature T . The Néel phase boundary is nonmonotonic as a function of U and δ. Frustration induced by second-neighbor hopping reduces Néel order more effectively at small U. The doped AF is stabilized at large U by kinetic energy and at small U bymore » potential energy. The transition between the AF insulator and the doped metallic AF is continuous. At large U, we find in-gap states similar to those observed in scanning tunneling microscopy. Finally, we predict that, contrary to the Hubbard bands, these states are only slightly spin polarized.« less

Ferromagnetism and ferroelectricity in Eu X ( X = O, S): pressure effects

NASA Astrophysics Data System (ADS)

Djermouni, Mostefa; Zaoui, Ali; Kacimi, Salima; Benayad, Nawel; Boukortt, Abdelkader

2018-02-01

Ferromagnetism and ferroelectricity in Eu monochalcogenides have been investigated by ab initio density functional theory in the DFT+ U approach. Exchange interaction parameters and Curie temperatures under pressure are studied and discussed using Heisenberg Hamiltonian with first and second-nearest-neighbor interactions. The calculations showed that the hydrostatic pressure perfectly improves the Curie temperature (EuO: T C = 175 K; EuS: T C = 33.8 K) and in the other hand it cannot induce the spontaneous polarization ( P s ). The effect of uniaxial and biaxial pressure is also studied. Although the uniaxial strains slightly increases the Curie temperature, it ensures the ferrolectricity in these systems by producing a spontaneous polarization of the order of P s (EuO) = 57.50 μC/cm2 and P s (EuS) = 42.86 μC/cm2 with pressures of 5% and 4%, respectively. The search for new model systems is a necessity to better understand the physics related to multiferroïc materials and to consider possible applications.

Effects of interaction strength, doping, and frustration on the antiferromagnetic phase of the two-dimensional Hubbard model

NASA Astrophysics Data System (ADS)

Fratino, L.; Charlebois, M.; Sémon, P.; Sordi, G.; Tremblay, A.-M. S.

2017-12-01

Recent quantum-gas microscopy of ultracold atoms and scanning tunneling microscopy of the cuprates reveal new detailed information about doped Mott antiferromagnets, which can be compared with calculations. Using cellular dynamical mean-field theory, we map out the antiferromagnetic (AF) phase of the two-dimensional Hubbard model as a function of interaction strength U , hole doping δ , and temperature T . The Néel phase boundary is nonmonotonic as a function of U and δ . Frustration induced by second-neighbor hopping reduces Néel order more effectively at small U . The doped AF is stabilized at large U by kinetic energy and at small U by potential energy. The transition between the AF insulator and the doped metallic AF is continuous. At large U , we find in-gap states similar to those observed in scanning tunneling microscopy. We predict that, contrary to the Hubbard bands, these states are only slightly spin polarized.

Generalized heat-transport equations: parabolic and hyperbolic models

NASA Astrophysics Data System (ADS)

Rogolino, Patrizia; Kovács, Robert; Ván, Peter; Cimmelli, Vito Antonio

2018-03-01

We derive two different generalized heat-transport equations: the most general one, of the first order in time and second order in space, encompasses some well-known heat equations and describes the hyperbolic regime in the absence of nonlocal effects. Another, less general, of the second order in time and fourth order in space, is able to describe hyperbolic heat conduction also in the presence of nonlocal effects. We investigate the thermodynamic compatibility of both models by applying some generalizations of the classical Liu and Coleman-Noll procedures. In both cases, constitutive equations for the entropy and for the entropy flux are obtained. For the second model, we consider a heat-transport equation which includes nonlocal terms and study the resulting set of balance laws, proving that the corresponding thermal perturbations propagate with finite speed.

Modeling the effects of temperature, sodium chloride, and green tea and their interactions on the thermal inactivation of Listeria monocytogenes in turkey.

PubMed

Juneja, Vijay K; Garcia-Dávila, Jimena; Lopez-Romero, Julio Cesar; Pena-Ramos, Etna Aida; Camou, Juan Pedro; Valenzuela-Melendres, Martin

2014-10-01

The interactive effects of heating temperature (55 to 65°C), sodium chloride (NaCl; 0 to 2%), and green tea 60% polyphenol extract (GTPE; 0 to 3%) on the heat resistance of a five-strain mixture of Listeria monocytogenes in ground turkey were determined. Thermal death times were quantified in bags that were submerged in a circulating water bath set at 55, 57, 60, 63, and 65°C. The recovery medium was tryptic soy agar supplemented with 0.6% yeast extract and 1% sodium pyruvate. D-values were analyzed by second-order response surface regression for temperature, NaCl, and GTPE. The data indicated that all three factors interacted to affect the inactivation of the pathogen. The D-values for turkey with no NaCl or GTPE at 55, 57, 60, 63, and 65°C were 36.3, 20.8, 13.2, 4.1, and 2.9 min, respectively. Although NaCl exhibited a concentration-dependent protective effect against heat lethality on L. monocytogenes in turkey, addition of GTPE rendered the pathogen more sensitive to the lethal effect of heat. GTPE levels up to 1.5% interacted with NaCl and reduced the protective effect of NaCl on heat resistance of the pathogen. Food processors can use the predictive model to design an appropriate heat treatment that would inactivate L. monocytogenes in cooked turkey products without adversely affecting the quality of the product.

The company they keep: Background similarity influences transfer of aftereffects from second- to first-order stimuli

PubMed Central

Qian, Ning; Dayan, Peter

2013-01-01

A wealth of studies has found that adapting to second-order visual stimuli has little effect on the perception of first-order stimuli. This is physiologically and psychologically troubling, since many cells show similar tuning to both classes of stimuli, and since adapting to first-order stimuli leads to aftereffects that do generalize to second-order stimuli. Focusing on high-level visual stimuli, we recently proposed the novel explanation that the lack of transfer arises partially from the characteristically different backgrounds of the two stimulus classes. Here, we consider the effect of stimulus backgrounds in the far more prevalent, lower-level, case of the orientation tilt aftereffect. Using a variety of first- and second-order oriented stimuli, we show that we could increase or decrease both within- and cross-class adaptation aftereffects by increasing or decreasing the similarity of the otherwise apparently uninteresting or irrelevant backgrounds of adapting and test patterns. Our results suggest that similarity between background statistics of the adapting and test stimuli contributes to low-level visual adaptation, and that these backgrounds are thus not discarded by visual processing but provide contextual modulation of adaptation. Null cross-adaptation aftereffects must also be interpreted cautiously. These findings reduce the apparent inconsistency between psychophysical and neurophysiological data about first- and second-order stimuli. PMID:23732217

Effects of Communication Tasks on the Grammatical Relations Marked by Second Language Learners.

ERIC Educational Resources Information Center

Newton, Jonathan; Kennedy, Graeme

1996-01-01

Examines the morpho-syntax of task-based interaction and reports some possible grammatical consequences of interaction in split and shared information tasks undertaken by adult second language learners of English. Results indicate that communication tasks for language learning can be designed to influence the use of particular linguistic…

Shadow-Reading Effect on Reading Comprehension: Actualization of Interactive Reading Comprehension: (A Vygotskyan View!)

ERIC Educational Resources Information Center

Sadeghi, Elahe; Afghari, Akbar; Zarei, Gholam-Reza

2016-01-01

Reading comprehension has been the main concern for second language learners and researchers. Today with rising interests towards Vygotskyan Sociocultural Theory (SCT), attempts have been made to insert Vygotskyan approach into Foreign/Second Language classrooms emphasizing the role of scaffolding and meaningful interactions to promote learners'…

Control of Chemical Effects in the Separation Process of a Differential Mobility / Mass Spectrometer System

PubMed Central

Schneider, Bradley B.; Coy, Stephen L.; Krylov, Evgeny V.; Nazarov, Erkinjon G.

2013-01-01

Differential mobility spectrometry (DMS) separates ions on the basis of the difference in their migration rates under high versus low electric fields. Several models describing the physical nature of this field mobility dependence have been proposed but emerging as a dominant effect is the clusterization model sometimes referred to as the dynamic cluster-decluster model. DMS resolution and peak capacity is strongly influenced by the addition of modifiers which results in the formation and dissociation of clusters. This process increases selectivity due to the unique chemical interactions that occur between an ion and neutral gas phase molecules. It is thus imperative to bring the parameters influencing the chemical interactions under control and find ways to exploit them in order to improve the analytical utility of the device. In this paper we describe three important areas that need consideration in order to stabilize and capitalize on the chemical processes that dominate a DMS separation. The first involves means of controlling the dynamic equilibrium of the clustering reactions with high concentrations of specific reagents. The second area involves a means to deal with the unwanted heterogeneous cluster ion populations emitted from the electrospray ionization process that degrade resolution and sensitivity. The third involves fine control of parameters that affect the fundamental collision processes, temperature and pressure. PMID:20065515

Thermodynamic description of Hofmeister effects on the LCST of thermosensitive polymers.

PubMed

Heyda, Jan; Dzubiella, Joachim

2014-09-18

Cosolvent effects on protein or polymer collapse transitions are typically discussed in terms of a two-state free energy change that is strictly linear in cosolute concentration. Here we investigate in detail the nonlinear thermodynamic changes of the collapse transition occurring at the lower critical solution temperature (LCST) of the role-model polymer poly(N-isopropylacrylamide) [PNIPAM] induced by Hofmeister salts. First, we establish an equation, based on the second-order expansion of the two-state free energy in concentration and temperature space, which excellently fits the experimental LCST curves and enables us to directly extract the corresponding thermodynamic parameters. Linear free energy changes, grounded on generic excluded-volume mechanisms, are indeed found for strongly hydrated kosmotropes. In contrast, for weakly hydrated chaotropes, we find significant nonlinear changes related to higher order thermodynamic derivatives of the preferential interaction parameter between salts and polymer. The observed non-monotonic behavior of the LCST can then be understood from a not yet recognized sign change of the preferential interaction parameter with salt concentration. Finally, we find that solute partitioning models can possibly predict the linear free energy changes for the kosmotropes, but fail for chaotropes. Our findings cast strong doubt on their general applicability to protein unfolding transitions induced by chaotropes.

About the coupling of turbulence closure models with averaged Navier-Stokes equations

NASA Technical Reports Server (NTRS)

Vandromme, D.; Ha Minh, H.

1986-01-01

The MacCormack implicit predictor-corrector model (1981) for numerical solution of the coupled Navier-Stokes equations for turbulent flows is extended to nonconservative multiequation turbulence models, as well as the inclusion of second-order Reynolds stress turbulence closure. A scalar effective pressure turbulent contribution to the pressure field is defined to approximate the effects of the Reynolds stress in strongly sheared flows. The Jacobian matrices of the transport equations are diagonalized to reduce the required computer memory and run time. Techniques are defined for including turbulence in the diagonalization. Application of the method is demonstrated with solutions generated for transonic nozzle flow and for the interaction between a supersonic flat plate boundary layer and a 12 deg compression-expansion ramp.

Studies in First and Second Language Acquisition.

ERIC Educational Resources Information Center

Eckman, Fred R., Ed.; Hastings, Ashley J., Ed.

Papers presented at a 1977 symposium on language acquisition held at the University of Wisconsin/Milwaukee are included. Contents are as follows: "Assumptions, Methods and Goals in Language Acquisition Research" (Sheldon); "The Mother as LAD: Interaction between Order and Frequency of Parental Input and Child Production"…

Coevolving complex networks in the model of social interactions

NASA Astrophysics Data System (ADS)

Raducha, Tomasz; Gubiec, Tomasz

2017-04-01

We analyze Axelrod's model of social interactions on coevolving complex networks. We introduce four extensions with different mechanisms of edge rewiring. The models are intended to catch two kinds of interactions-preferential attachment, which can be observed in scientists or actors collaborations, and local rewiring, which can be observed in friendship formation in everyday relations. Numerical simulations show that proposed dynamics can lead to the power-law distribution of nodes' degree and high value of the clustering coefficient, while still retaining the small-world effect in three models. All models are characterized by two phase transitions of a different nature. In case of local rewiring we obtain order-disorder discontinuous phase transition even in the thermodynamic limit, while in case of long-distance switching discontinuity disappears in the thermodynamic limit, leaving one continuous phase transition. In addition, we discover a new and universal characteristic of the second transition point-an abrupt increase of the clustering coefficient, due to formation of many small complete subgraphs inside the network.

Modeling of Internet Influence on Group Emotion

NASA Astrophysics Data System (ADS)

Czaplicka, Agnieszka; Hołyst, Janusz A.

Long-range interactions are introduced to a two-dimensional model of agents with time-dependent internal variables ei = 0, ±1 corresponding to valencies of agent emotions. Effects of spontaneous emotion emergence and emotional relaxation processes are taken into account. The valence of agent i depends on valencies of its four nearest neighbors but it is also influenced by long-range interactions corresponding to social relations developed for example by Internet contacts to a randomly chosen community. Two types of such interactions are considered. In the first model the community emotional influence depends only on the sign of its temporary emotion. When the coupling parameter approaches a critical value a phase transition takes place and as result for larger coupling constants the mean group emotion of all agents is nonzero over long time periods. In the second model the community influence is proportional to magnitude of community average emotion. The ordered emotional phase was here observed for a narrow set of system parameters.

Viscous wing theory development. Volume 1: Analysis, method and results

NASA Technical Reports Server (NTRS)

Chow, R. R.; Melnik, R. E.; Marconi, F.; Steinhoff, J.

1986-01-01

Viscous transonic flows at large Reynolds numbers over 3-D wings were analyzed using a zonal viscid-inviscid interaction approach. A new numerical AFZ scheme was developed in conjunction with the finite volume formulation for the solution of the inviscid full-potential equation. A special far-field asymptotic boundary condition was developed and a second-order artificial viscosity included for an improved inviscid solution methodology. The integral method was used for the laminar/turbulent boundary layer and 3-D viscous wake calculation. The interaction calculation included the coupling conditions of the source flux due to the wing surface boundary layer, the flux jump due to the viscous wake, and the wake curvature effect. A method was also devised incorporating the 2-D trailing edge strong interaction solution for the normal pressure correction near the trailing edge region. A fully automated computer program was developed to perform the proposed method with one scalar version to be used on an IBM-3081 and two vectorized versions on Cray-1 and Cyber-205 computers.

How do walkers behave when crossing the way of a mobile robot that replicates human interaction rules?

PubMed

Vassallo, Christian; Olivier, Anne-Hélène; Souères, Philippe; Crétual, Armel; Stasse, Olivier; Pettré, Julien

2018-02-01

Previous studies showed the existence of implicit interaction rules shared by human walkers when crossing each other. Especially, each walker contributes to the collision avoidance task and the crossing order, as set at the beginning, is preserved along the interaction. This order determines the adaptation strategy: the first arrived increases his/her advance by slightly accelerating and changing his/her heading, whereas the second one slows down and moves in the opposite direction. In this study, we analyzed the behavior of human walkers crossing the trajectory of a mobile robot that was programmed to reproduce this human avoidance strategy. In contrast with a previous study, which showed that humans mostly prefer to give the way to a non-reactive robot, we observed similar behaviors between human-human avoidance and human-robot avoidance when the robot replicates the human interaction rules. We discuss this result in relation with the importance of controlling robots in a human-like way in order to ease their cohabitation with humans. Copyright © 2017 Elsevier B.V. All rights reserved.

Determination of the origin and magnitude of Al/Si ordering enthalpy in framework aluminosilicates from ab initio calculations

NASA Astrophysics Data System (ADS)

McConnell, J. D. C.; De Vita, A.; Kenny, S. D.; Heine, V.

Ab initio total energy calculations based on a new optimised oxygen pseudopotential has been used to determine the enthalpy of disorder for the exchange of Al and Si in tetrahedral coordination in simple derivative aluminosilicate structures based on the high temperature tridymite structure. The problem has been studied as a function of defect interaction, and defect concentration, and the results indicate that the energy for Al/Al neighbouring tetrahedra can be assigned primarily to two effects, the first, a coulombic effect, associated with the disturbed charge distribution, and the second associated with the strain related to misfit due to the very different dimensions of the Si and Al containing tetrahedra. In practice each of these effects contributes approximately 0.2 eV per Al-Al neighbour to the overal disorder enthalpy. These simple results were obtained after a careful study of possible chemical interaction between adjacent Al/Si containing tetrahedra which showed that chemical interaction was effectively absent. Since individual Al/Si tetrahedra proved to be discrete entities that are individually heavily screened by the shared oxygens it follows that coulombic and strain effects in disorder effectively account for the whole of the disorder enthalpy. The complete set of results have been used to establish new criteria for the structure and disorder enthalpies of the feldspar group of minerals and their long period derivatives.

Entanglement spectrum as a generalization of entanglement entropy: identification of topological order in non-Abelian fractional quantum Hall effect states.

PubMed

Li, Hui; Haldane, F D M

2008-07-04

We study the "entanglement spectrum" (a presentation of the Schmidt decomposition analogous to a set of "energy levels") of a many-body state, and compare the Moore-Read model wave function for the nu=5/2 fractional quantum Hall state with a generic 5/2 state obtained by finite-size diagonalization of the second-Landau-level-projected Coulomb interactions. Their spectra share a common "gapless" structure, related to conformal field theory. In the model state, these are the only levels, while in the "generic" case, they are separated from the rest of the spectrum by a clear "entanglement gap", which appears to remain finite in the thermodynamic limit. We propose that the low-lying entanglement spectrum can be used as a "fingerprint" to identify topological order.

The effects of levetiracetam, sumatriptan, and caffeine in a rat model of trigeminal pain: interactions in 2-component combinations.

PubMed

Tomić, Maja A; Pecikoza, Uroš B; Micov, Ana M; Popović, Božidar V; Stepanović-Petrović, Radica M

2015-06-01

Levetiracetam is an antiepileptic drug with analgesic efficacy shown in pain models and small clinical trials. Sumatriptan is used in acute migraine treatment. Caffeine is widely consumed in some beverages/foods and is also an adjuvant in analgesic formulations. We examined the effects of systemic levetiracetam, sumatriptan, and caffeine and their interactions in 2-component combinations in the rat orofacial formalin test, a model of trigeminal pain. Rats received a subcutaneous injection of formalin solution into the perinasal area, and the total time spent in nociceptive behavior (face rubbing) was quantified. The antinociceptive effect of drugs/drug combinations was assessed 1 hour after per os administration. The type of interaction between levetiracetam/sumatriptan and caffeine was examined by comparing the effects of a fixed, effective dose of levetiracetam/sumatriptan alone with the effects of the same dose applied with increasing, subeffective doses of caffeine. The type of interaction between levetiracetam and sumatriptan was determined by isobolographic analysis. Levetiracetam (1-50 mg/kg) and sumatriptan (0.5-5 mg/kg) produced significant and dose-dependent antinociceptive effects in both phases of the orofacial formalin test (P ≤ 0.001). Caffeine (7.5-100 mg/kg) produced significant antinociception in the second phase of the test (P = 0.04). Caffeine (1-7.5 mg/kg) significantly reduced the antinociceptive effects of levetiracetam (25 mg/kg) (first phase P = 0.002, second phase P < 0.001) and sumatriptan (2.5 mg/kg) (first phase P = 0.014, second phase P = 0.027); dose-dependent inhibition was observed in the second phase. Levetiracetam and sumatriptan exerted an additive interaction in the second phase of the orofacial formalin test. Results indicate that levetiracetam may be useful for treatment of pain in the trigeminal region. Dietary caffeine might decrease the effects of levetiracetam and sumatriptan; this needs to be considered in clinical settings. A levetiracetam-sumatriptan combination could also be useful in trigeminal pain treatment. Its efficacy and adverse effects should be examined clinically.

Low-energy electron-phonon effective action from symmetry analysis

NASA Astrophysics Data System (ADS)

Cabra, D. C.; Grandi, N. E.; Silva, G. A.; Sturla, M. B.

2013-07-01

Based on a detailed symmetry analysis, we state the general rules to build up the effective low-energy field theory describing a system of electrons weakly interacting with the lattice degrees of freedom. The basic elements in our construction are what we call the “memory tensors,” which keep track of the microscopic discrete symmetries into the coarse-grained action. The present approach can be applied to lattice systems in arbitrary dimensions and in a systematic way to any desired order in derivatives. We apply the method to the honeycomb lattice and reobtain the by-now well-known effective action of Dirac fermions coupled to fictitious gauge fields. As a second example, we derive the effective action for electrons in the kagome lattice, where our approach allows us to obtain in a simple way the low-energy electron-phonon coupling terms.

Investigation of local strain distribution and linear electro-optic effect in strained silicon waveguides.

PubMed

Chmielak, Bartos; Matheisen, Christopher; Ripperda, Christian; Bolten, Jens; Wahlbrink, Thorsten; Waldow, Michael; Kurz, Heinrich

2013-10-21

We present detailed investigations of the local strain distribution and the induced second-order optical nonlinearity within strained silicon waveguides cladded with a Si₃N₄ strain layer. Micro-Raman Spectroscopy mappings and electro-optic characterization of waveguides with varying width w(WG) show that strain gradients in the waveguide core and the effective second-order susceptibility χ(2)(yyz) increase with reduced w(WG). For 300 nm wide waveguides a mean effective χ(2)(yyz) of 190 pm/V is achieved, which is the highest value reported for silicon so far. To gain more insight into the origin of the extraordinary large optical second-order nonlinearity of strained silicon waveguides numerical simulations of edge induced strain gradients in these structures are presented and discussed.

A Third-Order Item Response Theory Model for Modeling the Effects of Domains and Subdomains in Large-Scale Educational Assessment Surveys

ERIC Educational Resources Information Center

Rijmen, Frank; Jeon, Minjeong; von Davier, Matthias; Rabe-Hesketh, Sophia

2014-01-01

Second-order item response theory models have been used for assessments consisting of several domains, such as content areas. We extend the second-order model to a third-order model for assessments that include subdomains nested in domains. Using a graphical model framework, it is shown how the model does not suffer from the curse of…

Hypothalamic interaction with the mesolimbic DA system in the control of the maternal and sexual behaviors in rats.

PubMed

Stolzenberg, Danielle S; Numan, Michael

2011-01-01

The medial preoptic area (MPOA) of the hypothalamus regulates maternal behavior, male sexual behavior, and female sexual behavior. Functional neuroanatomical evidence indicates that the appetitive aspects of maternal behavior are regulated through MPOA interactions with the mesolimbic dopamine (DA) system; a major focus of this review is to explore whether or not the MPOA participates in the appetitive aspects of sexual behavior via its interaction with the mesolimbic DA system. A second focus of this review is to examine the extent to which estradiol interactions with DA within this circuit regulate all three reproductive behaviors. One mechanism through which estradiol activates male sexual behavior is through the potentiation of DA activity in the MPOA. In the hypothalamus, estradiol has also been found to act in concert with DA, through the activation of similar intracellular signaling pathways, in order to stimulate female sexual behavior. Finally, recent evidence suggests that some effects of estradiol are mediated by direct action of estradiol on the mesolimbic DA system. Copyright © 2010 Elsevier Ltd. All rights reserved.

Interaction Between Syntactic Structure and Information Structure in the Processing of a Head-Final Language.

PubMed

Koizumi, Masatoshi; Imamura, Satoshi

2017-02-01

The effects of syntactic and information structures on sentence processing load were investigated using two reading comprehension experiments in Japanese, a head-final SOV language. In the first experiment, we discovered the main effects of syntactic and information structures, as well as their interaction, showing that interaction of these two factors is not restricted to head-initial languages. The second experiment revealed that the interaction between syntactic structure and information structure occurs at the second NP (O of SOV and S of OSV), which, crucially, is a pre-head position, suggesting the incremental nature of the processing of both syntactic structure and information structure in head-final languages.

Fast determination of three-dimensional fibril orientation of type-I collagen via macroscopic chirality

NASA Astrophysics Data System (ADS)

Zhuo, Guan-Yu; Chen, Mei-Yu; Yeh, Chao-Yuan; Guo, Chin-Lin; Kao, Fu-Jen

2017-01-01

Polarization-resolved second harmonic generation (SHG) microscopy is appealing for studying structural proteins and well-organized biophotonic nanostructures, due to its highly sensitized structural specificity. In recent years, it has been used to investigate the chiroptical effect, particularly SHG circular dichroism (SHG-CD) in biological tissues. Although SHG-CD attributed to macromolecular structures has been demonstrated, the corresponding quantitative analysis and interpretation on how SHG correlates with second-order susceptibility χ(2) under circularly polarized excitations remains unclear. In this study, we demonstrate a method based on macroscopic chirality to elucidate the correlation between SHG-CD and the orientation angle of the molecular structure. By exploiting this approach, three-dimensional (3D) molecular orientation of type-I collagen is revealed with only two cross polarized SHG images (i.e., interactions of left and right circular polarizations) without acquiring an image stack of varying polarization.

Sharp peaks in the conductance of a double quantum dot and a quantum-dot spin valve at high temperatures: A hierarchical quantum master equation approach

NASA Astrophysics Data System (ADS)

Wenderoth, S.; Bätge, J.; Härtle, R.

2016-09-01

We study sharp peaks in the conductance-voltage characteristics of a double quantum dot and a quantum dot spin valve that are located around zero bias. The peaks share similarities with a Kondo peak but can be clearly distinguished, in particular as they occur at high temperatures. The underlying physical mechanism is a strong current suppression that is quenched in bias-voltage dependent ways by exchange interactions. Our theoretical results are based on the quantum master equation methodology, including the Born-Markov approximation and a numerically exact, hierarchical scheme, which we extend here to the spin-valve case. The comparison of exact and approximate results allows us to reveal the underlying physical mechanisms, the role of first-, second- and beyond-second-order processes and the robustness of the effect.

Influence of uniaxial single-ion anisotropy on the magnetic and thermal properties of Heisenberg antiferromagnets within unified molecular field theory

NASA Astrophysics Data System (ADS)

Johnston, David C.

2017-03-01

The influence of uniaxial single-ion anisotropy -D Sz2 on the magnetic and thermal properties of Heisenberg antiferromagnets (AFMs) is investigated. The uniaxial anisotropy is treated exactly and the Heisenberg interactions are treated within unified molecular field theory (MFT) [Phys. Rev. B 91, 064427 (2015), 10.1103/PhysRevB.91.064427], where thermodynamic variables are expressed in terms of directly measurable parameters. The properties of collinear AFMs with ordering along the z axis (D >0 ) in applied field Hz=0 are calculated versus D and temperature T , including the ordered moment μ , the Néel temperature TN, the magnetic entropy, internal energy, heat capacity, and the anisotropic magnetic susceptibilities χ∥ and χ⊥ in the paramagnetic (PM) and AFM states. The high-field average magnetization per spin μz(Hz,D ,T ) is found, and the critical field Hc(D ,T ) is derived at which the second-order AFM to PM phase transition occurs. The magnetic properties of the spin-flop (SF) phase are calculated, including the zero-field properties TN(D ) and μ (D ,T ) . The high-field μz(Hz,D ,T ) is determined, together with the associated spin-flop field HSF(D ,T ) at which a second-order SF to PM phase transition occurs. The free energies of the AFM, SF, and PM phases are derived from which Hz-T phase diagrams are constructed. For fJ=-1 and -0.75 , where fJ=θp J/TN J and θp J and TN J are the Weiss temperature in the Curie-Weiss law and the Néel temperature due to exchange interactions alone, respectively, phase diagrams in the Hz-T plane similar to previous results are obtained. However, for fJ=0 we find a topologically different phase diagram where a spin-flop bubble with PM and AFM boundaries occurs at finite Hz and T . Also calculated are properties arising from a perpendicular magnetic field, including the perpendicular susceptibility χ⊥(D ,T ) , the associated effective torque at low fields arising from the -D Sz2 term in the Hamiltonian, the high-field perpendicular magnetization μ⊥, and the perpendicular critical field Hc ⊥ at which the second-order AFM to PM phase transition occurs. In addition to the above results for D >0 , the TN(D ) and ordered moment μ (T ,D ) for collinear AFM ordering along the x axis with D <0 are determined. In order to compare the properties of the above spin systems with those of noninteracting systems with -D Sz2 uniaxial anisotropy with either sign of D , Supplemental Material is provided in which results for the thermal and magnetic properties of such noninteracting spin systems are given.

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

Johnston, David C.

Here, the influence of uniaxial single-ion anisotropy –DS 2 z on the magnetic and thermal properties of Heisenberg antiferromagnets (AFMs) is investigated. The uniaxial anisotropy is treated exactly and the Heisenberg interactions are treated within unified molecular field theory (MFT), where thermodynamic variables are expressed in terms of directly measurable parameters. The properties of collinear AFMs with ordering along the z axis (D>0) in applied field H z = 0 are calculated versus D and temperature T, including the ordered moment μ, the Néel temperature T N, the magnetic entropy, internal energy, heat capacity, and the anisotropic magnetic susceptibilities χmore » ∥ and χ ⊥ in the paramagnetic (PM) and AFM states. The high-field average magnetization per spin μ z(H z,D,T) is found, and the critical field H c(D,T) is derived at which the second-order AFM to PM phase transition occurs. The magnetic properties of the spin-flop (SF) phase are calculated, including the zero-field properties T N(D) and μ(D,T). The high-field μ z(H z,D,T) is determined, together with the associated spin-flop field H SF(D,T) at which a second-order SF to PM phase transition occurs. The free energies of the AFM, SF, and PM phases are derived from which H z–T phase diagrams are constructed. For f J =–1 and –0.75, where f J = θ pJ/T NJ and θ pJ and T NJ are the Weiss temperature in the Curie-Weiss law and the Néel temperature due to exchange interactions alone, respectively, phase diagrams in the H z–T plane similar to previous results are obtained. However, for f J = 0 we find a topologically different phase diagram where a spin-flop bubble with PM and AFM boundaries occurs at finite H z and T. Also calculated are properties arising from a perpendicular magnetic field, including the perpendicular susceptibility χ ⊥(D,T), the associated effective torque at low fields arising from the –DS 2 z term in the Hamiltonian, the high-field perpendicular magnetization μ ⊥, and the perpendicular critical field H c⊥ at which the second-order AFM to PM phase transition occurs. In addition to the above results for D > 0, the T N(D) and ordered moment μ(T,D) for collinear AFM ordering along the x axis with D < 0 are determined. In order to compare the properties of the above spin systems with those of noninteracting systems with –DS 2 z uniaxial anisotropy with either sign of D, Supplemental Material is provided in which results for the thermal and magnetic properties of such noninteracting spin systems are given.« less

Uncertainty Analysis and Order-by-Order Optimization of Chiral Nuclear Interactions

DOE PAGES

Carlsson, Boris; Forssen, Christian; Fahlin Strömberg, D.; ...

2016-02-24

Chiral effective field theory ( ΧEFT) provides a systematic approach to describe low-energy nuclear forces. Moreover, EFT is able to provide well-founded estimates of statistical and systematic uncertainties | although this unique advantage has not yet been fully exploited. We ll this gap by performing an optimization and statistical analysis of all the low-energy constants (LECs) up to next-to-next-to-leading order. Our optimization protocol corresponds to a simultaneous t to scattering and bound-state observables in the pion-nucleon, nucleon-nucleon, and few-nucleon sectors, thereby utilizing the full model capabilities of EFT. Finally, we study the effect on other observables by demonstrating forward-error-propagation methodsmore » that can easily be adopted by future works. We employ mathematical optimization and implement automatic differentiation to attain e cient and machine-precise first- and second-order derivatives of the objective function with respect to the LECs. This is also vital for the regression analysis. We use power-counting arguments to estimate the systematic uncertainty that is inherent to EFT and we construct chiral interactions at different orders with quantified uncertainties. Statistical error propagation is compared with Monte Carlo sampling showing that statistical errors are in general small compared to systematic ones. In conclusion, we find that a simultaneous t to different sets of data is critical to (i) identify the optimal set of LECs, (ii) capture all relevant correlations, (iii) reduce the statistical uncertainty, and (iv) attain order-by-order convergence in EFT. Furthermore, certain systematic uncertainties in the few-nucleon sector are shown to get substantially magnified in the many-body sector; in particlar when varying the cutoff in the chiral potentials. The methodology and results presented in this Paper open a new frontier for uncertainty quantification in ab initio nuclear theory.« less

Control order and visuomotor strategy development for joystick-steered underground shuttle cars.

PubMed

Cloete, Steven; Zupanc, Christine; Burgess-Limerick, Robin; Wallis, Guy

2014-09-01

In this simulator-based study, we aimed to quantify performance differences between joystick steering systems using first-order and second-order control, which are used in underground coal mining shuttle cars. In addition, we conducted an exploratory analysis of how users of the more difficult, second-order system changed their behavior over time. Evidence from the visuomotor control literature suggests that higher-order control devices are not intuitive, which could pose a significant risk to underground mine personnel, equipment, and infrastructure. Thirty-six naive participants were randomly assigned to first- and second-order conditions and completed three experimental trials comprising sequences of 90 degrees turns in a virtual underground mine environment, with velocity held constant at 9 km/h(-1). Performance measures were lateral deviation, steering angle variability, high-frequency steering content, joystick activity, and cumulative time in collision with the virtual mine wall. The second-order control group exhibited significantly poorer performance for all outcome measures. In addition, a series of correlation analyses revealed that changes in strategy were evident in the second-order group but not the first-order group. Results were consistent with previous literature indicating poorer performance with higher-order control devices and caution against the adoption of the second-order joystick system for underground shuttle cars. Low-cost, portable simulation platforms may provide an effective basis for operator training and recruitment.

Double-Wronskian solitons and rogue waves for the inhomogeneous nonlinear Schrödinger equation in an inhomogeneous plasma

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

Sun, Wen-Rong; Tian, Bo, E-mail: tian_bupt@163.com; Jiang, Yan

2014-04-15

Plasmas are the main constituent of the Universe and the cause of a vast variety of astrophysical, space and terrestrial phenomena. The inhomogeneous nonlinear Schrödinger equation is hereby investigated, which describes the propagation of an electron plasma wave packet with a large wavelength and small amplitude in a medium with a parabolic density and constant interactional damping. By virtue of the double Wronskian identities, the equation is proved to possess the double-Wronskian soliton solutions. Analytic one- and two-soliton solutions are discussed. Amplitude and velocity of the soliton are related to the damping coefficient. Asymptotic analysis is applied for us tomore » investigate the interaction between the two solitons. Overtaking interaction, head-on interaction and bound state of the two solitons are given. From the non-zero potential Lax pair, the first- and second-order rogue-wave solutions are constructed via a generalized Darboux transformation, and influence of the linear and parabolic density profiles on the background density and amplitude of the rogue wave is discussed. -- Highlights: •Double-Wronskian soliton solutions are obtained and proof is finished by virtue of some double Wronskian identities. •Asymptotic analysis is applied for us to investigate the interaction between the two solitons. •First- and second-order rogue-wave solutions are constructed via a generalized Darboux transformation. •Influence of the linear and parabolic density profiles on the background density and amplitude of the rogue wave is discussed.« less

Optimal active vibration absorber: Design and experimental results

NASA Technical Reports Server (NTRS)

Lee-Glauser, Gina; Juang, Jer-Nan; Sulla, Jeffrey L.

1992-01-01

An optimal active vibration absorber can provide guaranteed closed-loop stability and control for large flexible space structures with collocated sensors/actuators. The active vibration absorber is a second-order dynamic system which is designed to suppress any unwanted structural vibration. This can be designed with minimum knowledge of the controlled system. Two methods for optimizing the active vibration absorber parameters are illustrated: minimum resonant amplitude and frequency matched active controllers. The Controls-Structures Interaction Phase-1 Evolutionary Model at NASA LaRC is used to demonstrate the effectiveness of the active vibration absorber for vibration suppression. Performance is compared numerically and experimentally using acceleration feedback.

A perfectly conducting surface in electrodynamics with Lorentz symmetry breaking

NASA Astrophysics Data System (ADS)

Borges, L. H. C.; Barone, F. A.

2017-10-01

In this paper we consider a model which exhibits explicit Lorentz symmetry breaking due to the presence of a single background vector v^{μ } coupled to the gauge field. We investigate such a theory in the vicinity of a perfectly conducting plate for different configurations of v^{μ }. First we consider no restrictions on the components of the background vector and we treat it perturbatively up to second order. Next, we treat v^{μ } exactly for two special cases: the first one is when it has only components parallel to the plate, and the second one when it has a single component perpendicular to the plate. For all these configurations, the propagator for the gauge field and the interaction force between the plate and a point-like electric charge are computed. Surprisingly, it is shown that the image method is valid in our model and we argue that it is a non-trivial result. We show there arises a torque on the mirror with respect to its positioning in the background field when it interacts with a point-like charge. It is a new effect with no counterpart in theories with Lorentz symmetry in the presence of a perfect mirror.

Mixed-order phase transition in a one-dimensional model.

PubMed

Bar, Amir; Mukamel, David

2014-01-10

We introduce and analyze an exactly soluble one-dimensional Ising model with long range interactions that exhibits a mixed-order transition, namely a phase transition in which the order parameter is discontinuous as in first order transitions while the correlation length diverges as in second order transitions. Such transitions are known to appear in a diverse classes of models that are seemingly unrelated. The model we present serves as a link between two classes of models that exhibit a mixed-order transition in one dimension, namely, spin models with a coupling constant that decays as the inverse distance squared and models of depinning transitions, thus making a step towards a unifying framework.

Accuracy of perturbative master equations.

PubMed

Fleming, C H; Cummings, N I

2011-03-01

We consider open quantum systems with dynamics described by master equations that have perturbative expansions in the system-environment interaction. We show that, contrary to intuition, full-time solutions of order-2n accuracy require an order-(2n+2) master equation. We give two examples of such inaccuracies in the solutions to an order-2n master equation: order-2n inaccuracies in the steady state of the system and order-2n positivity violations. We show how these arise in a specific example for which exact solutions are available. This result has a wide-ranging impact on the validity of coupling (or friction) sensitive results derived from second-order convolutionless, Nakajima-Zwanzig, Redfield, and Born-Markov master equations.

The linguistic context effects on the processing of body-object interaction words: An ERP study on second language learners.

PubMed

Xue, Jin; Marmolejo-Ramos, Fernando; Pei, Xuna

2015-07-10

Embodied theories of cognition argue that the processing of both concrete and abstract concepts requires the activation of sensorimotor systems. The present study examined the time course for embedding a sensorimotor context in order to elicit sensitivity to the sensorimotor consequences of understanding body-object interaction (BOI) words. In the study, Event-Related Potentials (ERPs) were recorded while subjects performed a sentence acceptability task. Target BOI words were preceded by rich or poor sensorimotor sentential contexts. The behavioural results replicated previous findings in that high BOI words received a response faster than low BOI words. In addition to this, however, there was a context effect in the sensorimotor region as well as a BOI effect in the parietal region (involved in object representation). The results indicate that the sentential sensorimotor context contributes to the subsequent BOI processing and that action-and perception-related language leads to the activation of the same brain areas, which is consistent with the embodiment theory. Copyright © 2015 Elsevier B.V. All rights reserved.

Ferromagnetic Potts models with multisite interaction

NASA Astrophysics Data System (ADS)

Schreiber, Nir; Cohen, Reuven; Haber, Simi

2018-03-01

We study the q -state Potts model with four-site interaction on a square lattice. Based on the asymptotic behavior of lattice animals, it is argued that when q ≤4 the system exhibits a second-order phase transition and when q >4 the transition is first order. The q =4 model is borderline. We find 1 /lnq to be an upper bound on Tc, the exact critical temperature. Using a low-temperature expansion, we show that 1 /(θ lnq ) , where θ >1 is a q -dependent geometrical term, is an improved upper bound on Tc. In fact, our findings support Tc=1 /(θ lnq ) . This expression is used to estimate the finite correlation length in first-order transition systems. These results can be extended to other lattices. Our theoretical predictions are confirmed numerically by an extensive study of the four-site interaction model using the Wang-Landau entropic sampling method for q =3 ,4 ,5 . In particular, the q =4 model shows an ambiguous finite-size pseudocritical behavior.

INTERRELATIONSHIP BETWEEN FAMILY HISTORY OF ALCOHOLISM AND GENERATIONAL STATUS IN THE PREDICTION OF ALCOHOL DEPENDENCE IN U.S. HISPANICS

PubMed Central

Chartier, Karen G.; Thomas, Nathaniel S.; Kendler, Kenneth S.

2017-01-01

Background Both a family history of alcoholism and migration-related factors like U.S. versus foreign nativity increase the risk for developing alcohol use disorders in Hispanic Americans. For this study, we integrated these two lines of research to test whether the relationship between familial alcoholism and alcohol dependence changes with successive generations in the U.S. Methods Data were from the wave 1 and wave 2 National Epidemiologic Survey on Alcohol and Related Conditions (NESARC). Subjects self-identified Hispanic ethnicity (N = 4,122; n = 1,784 first, n = 1,169 second, and n = 1,169 third or later generation) and reported ever consuming 12 or more drinks in a one-year period. A family history of alcoholism was assessed in first and second degree relatives. Analyses predicting the number of alcohol dependence symptoms were path models. Results Alcohol dependence symptoms were associated with a stronger family history of alcoholism and later generational status. There was a significant interaction effect between familial alcoholism and generational status; the relationship of familial alcoholism with alcohol dependence symptoms increased significantly with successive generations in the U.S., more strongly in women than men. Acculturation partially mediated the interaction effect between familial alcoholism and generational status on alcohol dependence, although not in the expected direction. Conclusions Familial alcoholism interacted with generational status in predicting alcohol dependence symptoms in U.S. Hispanic drinkers. This relationship suggests that heritability for alcoholism is influenced by a higher order environmental factor, likely characterized by a relaxing of social restrictions on drinking. PMID:27681653

Two-Phonon Absorption

ERIC Educational Resources Information Center

Hamilton, M. W.

2007-01-01

A nonlinear aspect of the acousto-optic interaction that is analogous to multi-photon absorption is discussed. An experiment is described in which the second-order acousto-optically scattered intensity is measured and found to scale with the square of the acoustic intensity. This experiment using a commercially available acousto-optic modulator is…

Information Gaps: The Missing Links to Learning.

ERIC Educational Resources Information Center

Adams, Carl R.

Communication takes place when a speaker conveys new information to the listener. In second language teaching, information gaps motivate students to use and learn the target language in order to obtain information. The resulting interactive language use may develop affective bonds among the students. A variety of classroom techniques are available…

Formula for the Transition Probability Induced by Long-range Potential Terms Varying as R-8 and R-10 for Atom-dimer Collisions

NASA Astrophysics Data System (ADS)

Matthews, N. F.; Robson, D.; Grant, M. A.

1990-12-01

An explicit formula is derived for the transition probability between two different states of the atom-dimer collisional system governed by second-order long-range interaction potential terms varying as R-8 and R-10.

Further reply to remarks of R Cross on ‘A comparative study of two types of ball-on-ball collision’

NASA Astrophysics Data System (ADS)

White, Colin

2018-03-01

In this letter, I show how a perceived approximation error in my first letter, White (2017 Phys. Ed. 53 016502) concerning my explanation of the dynamic motion of two interacting Newtons Cradle balls, proves to me insignificant. Although these second and third order errors described are shown to be minimal, they do raise the opportunity to discuss the precise and more intricate ball interactions in finer detail.

Optimal second order sliding mode control for nonlinear uncertain systems.

PubMed

Das, Madhulika; Mahanta, Chitralekha

2014-07-01

In this paper, a chattering free optimal second order sliding mode control (OSOSMC) method is proposed to stabilize nonlinear systems affected by uncertainties. The nonlinear optimal control strategy is based on the control Lyapunov function (CLF). For ensuring robustness of the optimal controller in the presence of parametric uncertainty and external disturbances, a sliding mode control scheme is realized by combining an integral and a terminal sliding surface. The resulting second order sliding mode can effectively reduce chattering in the control input. Simulation results confirm the supremacy of the proposed optimal second order sliding mode control over some existing sliding mode controllers in controlling nonlinear systems affected by uncertainty. Copyright © 2014 ISA. Published by Elsevier Ltd. All rights reserved.

Evaluation and linking of effective parameters in particle-based models and continuum models for mixing-limited bimolecular reactions

NASA Astrophysics Data System (ADS)

Zhang, Yong; Papelis, Charalambos; Sun, Pengtao; Yu, Zhongbo

2013-08-01

Particle-based models and continuum models have been developed to quantify mixing-limited bimolecular reactions for decades. Effective model parameters control reaction kinetics, but the relationship between the particle-based model parameter (such as the interaction radius R) and the continuum model parameter (i.e., the effective rate coefficient Kf) remains obscure. This study attempts to evaluate and link R and Kf for the second-order bimolecular reaction in both the bulk and the sharp-concentration-gradient (SCG) systems. First, in the bulk system, the agent-based method reveals that R remains constant for irreversible reactions and decreases nonlinearly in time for a reversible reaction, while mathematical analysis shows that Kf transitions from an exponential to a power-law function. Qualitative link between R and Kf can then be built for the irreversible reaction with equal initial reactant concentrations. Second, in the SCG system with a reaction interface, numerical experiments show that when R and Kf decline as t-1/2 (for example, to account for the reactant front expansion), the two models capture the transient power-law growth of product mass, and their effective parameters have the same functional form. Finally, revisiting of laboratory experiments further shows that the best fit factor in R and Kf is on the same order, and both models can efficiently describe chemical kinetics observed in the SCG system. Effective model parameters used to describe reaction kinetics therefore may be linked directly, where the exact linkage may depend on the chemical and physical properties of the system.

Effect of electrostatic interaction between fluoxetine and lipid membranes on the partitioning of fluoxetine investigated using second derivative spectrophotometry and FTIR.

PubMed

Do, Tien T T; Dao, Uyen P N; Bui, Huong T; Nguyen, Trang T

2017-10-01

The interaction between a drug molecule and lipid bilayers is highly important regarding the pharmaceutical activity of the drug. In this study, the interaction of fluoxetine, a well-known selective serotonin reuptake inhibitor antidepressant and lipid bilayers composed of 1,2-dipalmitoyl-sn-glycero-3-phospho-(1'-rac-glycerol) (DPPG) and 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC) was studied from the aspect of electrostatics using second derivative spectrophotometry and Fourier transform infrared spectroscopy (FTIR) in order to provide insights into the drug behavior. Changing pH from 7.4 to 9.5 to increases the neutral state of fluoxetine, the partitioning of fluoxetine into the zwitterionic DPPC large unilamellar vesicles (LUVs) was increased whereas it was reduced into the negatively charged DPPG LUVs. Fluoxetine was found to exhibit a disordering effect on the acyl chains of DPPC and DPPG bilayers upon its partitioning. In addition, increasing concentration of NaCl lessened the binding of fluoxetine into DPPG bilayers due to the reduction in electrostatic attraction between positively charged fluoxetine and negatively charged DPPG LUVs. In addition, the FTIR study revealed that increasing the NaCl concentration could trigger the shift to higher frequency of the CH 2 stretching as well as the notable blue shift in the PO 2 - regions of DPPG, indicating that fluoxetine had deeper penetration into DPPG LUVs. The differences in the NaCl concentration showed a negligible effect on the incorporation of fluoxetine into the zwitterionic DPPC LUVs. In summary, the electrostatic interaction plays an important role on the partitioning of a cationic amphiphilic SSIR drug into the lipid bilayers and the drug partitioning induces the lipids' conformational change. These imply a possible influence on the drug pharmacology. Copyright © 2017 Elsevier B.V. All rights reserved.

Second-harmonic generation using tailored whispering gallery modes

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

Dumeige, Yannick; Feron, Patrice

It has been shown that whispering gallery modes can be used to obtain a combination of modal and geometrical quasi-phase-matching in second-harmonic generation. This could be achieved in isotropic, nonferroelectric, strongly dispersive and highly nonlinear materials such as III-V semiconductors. Unfortunately the poor overlap between the second-harmonic field and second order nonlinear polarization limits the conversion efficiency. In this paper we show that by engineering the refractive index it is possible to increase field overlap and to enhance effective second order nonlinear polarization of semiconductor microdisks.

Learning and interactivity in solving a transformation problem.

PubMed

Guthrie, Lisa G; Vallée-Tourangeau, Frédéric; Vallée-Tourangeau, Gaëlle; Howard, Chelsea

2015-07-01

Outside the psychologist's laboratory, thinking proceeds on the basis of a great deal of interaction with artefacts that are recruited to augment problem-solving skills. The role of interactivity in problem solving was investigated using a river-crossing problem. In Experiment 1A, participants completed the same problem twice, once in a low interactivity condition, and once in a high interactivity condition (with order counterbalanced across participants). Learning, as gauged in terms of latency to completion, was much more pronounced when the high interactivity condition was experienced second. When participants first completed the task in the high interactivity condition, transfer to the low interactivity condition during the second attempt was limited; Experiment 1B replicated this pattern of results. Participants thus showed greater facility to transfer their experience of completing the problem from a low to a high interactivity condition. Experiment 2 was designed to determine the amount of learning in a low and high interactivity condition; in this experiment participants completed the problem twice, but level of interactivity was manipulated between subjects. Learning was evident in both the low and high interactivity groups, but latency per move was significantly faster in the high interactivity group, in both presentations. So-called problem isomorphs instantiated in different task ecologies draw upon different skills and abilities; a distributed cognition analysis may provide a fruitful perspective on learning and transfer.

Integrating physical and genetic maps: from genomes to interaction networks

PubMed Central

Beyer, Andreas; Bandyopadhyay, Sourav; Ideker, Trey

2009-01-01

Physical and genetic mapping data have become as important to network biology as they once were to the Human Genome Project. Integrating physical and genetic networks currently faces several challenges: increasing the coverage of each type of network; establishing methods to assemble individual interaction measurements into contiguous pathway models; and annotating these pathways with detailed functional information. A particular challenge involves reconciling the wide variety of interaction types that are currently available. For this purpose, recent studies have sought to classify genetic and physical interactions along several complementary dimensions, such as ordered versus unordered, alleviating versus aggravating, and first versus second degree. PMID:17703239

Non-consensus Opinion Models on Complex Networks

NASA Astrophysics Data System (ADS)

Li, Qian; Braunstein, Lidia A.; Wang, Huijuan; Shao, Jia; Stanley, H. Eugene; Havlin, Shlomo

2013-04-01

Social dynamic opinion models have been widely studied to understand how interactions among individuals cause opinions to evolve. Most opinion models that utilize spin interaction models usually produce a consensus steady state in which only one opinion exists. Because in reality different opinions usually coexist, we focus on non-consensus opinion models in which above a certain threshold two opinions coexist in a stable relationship. We revisit and extend the non-consensus opinion (NCO) model introduced by Shao et al. (Phys. Rev. Lett. 103:01870, 2009). The NCO model in random networks displays a second order phase transition that belongs to regular mean field percolation and is characterized by the appearance (above a certain threshold) of a large spanning cluster of the minority opinion. We generalize the NCO model by adding a weight factor W to each individual's original opinion when determining their future opinion (NCO W model). We find that as W increases the minority opinion holders tend to form stable clusters with a smaller initial minority fraction than in the NCO model. We also revisit another non-consensus opinion model based on the NCO model, the inflexible contrarian opinion (ICO) model (Li et al. in Phys. Rev. E 84:066101, 2011), which introduces inflexible contrarians to model the competition between two opinions in a steady state. Inflexible contrarians are individuals that never change their original opinion but may influence the opinions of others. To place the inflexible contrarians in the ICO model we use two different strategies, random placement and one in which high-degree nodes are targeted. The inflexible contrarians effectively decrease the size of the largest rival-opinion cluster in both strategies, but the effect is more pronounced under the targeted method. All of the above models have previously been explored in terms of a single network, but human communities are usually interconnected, not isolated. Because opinions propagate not only within single networks but also between networks, and because the rules of opinion formation within a network may differ from those between networks, we study here the opinion dynamics in coupled networks. Each network represents a social group or community and the interdependent links joining individuals from different networks may be social ties that are unusually strong, e.g., married couples. We apply the non-consensus opinion (NCO) rule on each individual network and the global majority rule on interdependent pairs such that two interdependent agents with different opinions will, due to the influence of mass media, follow the majority opinion of the entire population. The opinion interactions within each network and the interdependent links across networks interlace periodically until a steady state is reached. We find that the interdependent links effectively force the system from a second order phase transition, which is characteristic of the NCO model on a single network, to a hybrid phase transition, i.e., a mix of second-order and abrupt jump-like transitions that ultimately becomes, as we increase the percentage of interdependent agents, a pure abrupt transition. We conclude that for the NCO model on coupled networks, interactions through interdependent links could push the non-consensus opinion model to a consensus opinion model, which mimics the reality that increased mass communication causes people to hold opinions that are increasingly similar. We also find that the effect of interdependent links is more pronounced in interdependent scale free networks than in interdependent Erdős Rényi networks.

Chitosan/waste coffee-grounds composite: An efficient and eco-friendly adsorbent for removal of pharmaceutical contaminants from water.

PubMed

Lessa, Emanuele F; Nunes, Matheus L; Fajardo, André R

2018-06-01

Waste coffee-grounds (WCG), a poorly explored source of biocompounds, were combined with chitosan (Cs) and poly(vinyl alcohol) (PVA) in order to obtain composites. Overall, WCG showed a good interaction with the polymeric matrix and good dispersibility up to 10 wt-%. At 5 wt-% WCG, the composite exhibited a noticeable enhancement (from 10 to 44%) of the adsorption of pharmaceuticals (metamizol (MET), acetylsalicylic acid (ASA), acetaminophen (ACE), and caffeine (CAF)) as compared to the pristine sample. The highest removal efficiency was registered at pH 6 and the removal followed the order ASA > CAF > ACE > MET. For all pharmaceuticals, the adsorption kinetics was found to follow the pseudo-second order model, while the adsorption mechanism was explained by the Freundlich isotherm. Reuse experiments indicated that the WCG-containing composite has an attractive cost-effectiveness since it presented a remarkable reusability in at least five consecutive adsorption/desorption cycles. Copyright © 2018 Elsevier Ltd. All rights reserved.

Theoretical analysis of optical poling and frequency doubling effect based on classical model

NASA Astrophysics Data System (ADS)

Feng, Xi; Li, Fuquan; Lin, Aoxiang; Wang, Fang; Chai, Xiangxu; Wang, Zhengping; Zhu, Qihua; Sun, Xun; Zhang, Sen; Sun, Xibo

2018-03-01

Optical poling and frequency doubling effect is one of the effective manners to induce second order nonlinearity and realize frequency doubling in glass materials. The classical model believes that an internal electric field is built in glass when it's exposed by fundamental and frequency-doubled light at the same time, and second order nonlinearity appears as a result of the electric field and the orientation of poles. The process of frequency doubling in glass is quasi phase matched. In this letter, the physical process of poling and doubling process in optical poling and frequency doubling effect is deeply discussed in detail. The magnitude and direction of internal electric field, second order nonlinear coefficient and its components, strength and direction of frequency doubled output signal, quasi phase matched coupled wave equations are given in analytic expression. Model of optical poling and frequency doubling effect which can be quantitatively analyzed are constructed in theory, which set a foundation for intensive study of optical poling and frequency doubling effect.

Piezoelectric Field Enhanced Second-Order Nonlinear Optical Susceptibilities in Wurtzite GaN/AlGaN Quantum Wells

NASA Technical Reports Server (NTRS)

Liu, Ansheng; Chuang, S.-L.; Ning, C. Z.; Woo, Alex (Technical Monitor)

1999-01-01

Second-order nonlinear optical processes including second-harmonic generation, optical rectification, and difference-frequency generation associated with intersubband transitions in wurtzite GaN/AlGaN quantum well (QW) are investigated theoretically. Taking into account the strain-induced piezoelectric (PZ) effects, we solve the electronic structure of the QW from coupled effective-mass Schrodinger equation and Poisson equation including the exchange-correlation effect under the local-density approximation. We show that the large PZ field in the QW breaks the symmetry of the confinement potential profile and leads to large second-order susceptibilities. We also show that the interband optical pump-induced electron-hole plasma results in an enhancement in the maximum value of the nonlinear coefficients and a redshift of the peak position in the nonlinear optical spectrum. By use of the difference-frequency generation, THz radiation can be generated from a GaN/Al(0.75)Ga(0.25)N with a pump laser of 1.55 micron.

The Effects of Instructor-Avatar Immediacy in Second Life, an Immersive and Interactive Three-Dimensional Virtual Environment

ERIC Educational Resources Information Center

Lawless-Reljic, Sabine Karine

2010-01-01

Growing interest of educational institutions in desktop 3D graphic virtual environments for hybrid and distance education prompts questions on the efficacy of such tools. Virtual worlds, such as Second Life[R], enable computer-mediated immersion and interactions encompassing multimodal communication channels including audio, video, and text-.…

State-of-the-art ab initio potential energy curve for the krypton atom pair and thermophysical properties of dilute krypton gas

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

Jäger, Benjamin, E-mail: benjamin.jaeger@uni-rostock.de; Hellmann, Robert, E-mail: robert.hellmann@uni-rostock.de; Bich, Eckard

2016-03-21

A new reference krypton-krypton interatomic potential energy curve was developed by means of quantum-chemical ab initio calculations for 36 interatomic separations. Highly accurate values for the interaction energies at the complete basis set limit were obtained using the coupled-cluster method with single, double, and perturbative triple excitations as well as t-aug-cc-pV5Z and t-aug-cc-pV6Z basis sets including mid-bond functions, with the 6Z basis set being newly constructed for this study. Higher orders of coupled-cluster terms were considered in a successive scheme up to full quadruple excitations. Core-core and core-valence correlation effects were included. Furthermore, relativistic effects were studied not only atmore » a scalar relativistic level using second-order direct perturbation theory, but also utilizing full four-component and Gaunt-effect computations. An analytical pair potential function was fitted to the interaction energies, which is characterized by a depth of 200.88 K with an estimated standard uncertainty of 0.51 K. Thermophysical properties of low-density krypton were calculated for temperatures up to 5000 K. Second and third virial coefficients were obtained from statistical thermodynamics. Viscosity and thermal conductivity as well as the self-diffusion coefficient were computed using the kinetic theory of gases. The theoretical results are compared with experimental data and with results for other pair potential functions from the literature, especially with those calculated from the recently developed ab initio potential of Waldrop et al. [J. Chem. Phys. 142, 204307 (2015)]. Highly accurate experimental viscosity data indicate that both the present ab initio pair potential and the one of Waldrop et al. can be regarded as reference potentials, even though the quantum-chemical methods and basis sets differ. However, the uncertainties of the present potential and of the derived properties are estimated to be considerably lower.« less

State-of-the-art ab initio potential energy curve for the krypton atom pair and thermophysical properties of dilute krypton gas.

PubMed

Jäger, Benjamin; Hellmann, Robert; Bich, Eckard; Vogel, Eckhard

2016-03-21

A new reference krypton-krypton interatomic potential energy curve was developed by means of quantum-chemical ab initio calculations for 36 interatomic separations. Highly accurate values for the interaction energies at the complete basis set limit were obtained using the coupled-cluster method with single, double, and perturbative triple excitations as well as t-aug-cc-pV5Z and t-aug-cc-pV6Z basis sets including mid-bond functions, with the 6Z basis set being newly constructed for this study. Higher orders of coupled-cluster terms were considered in a successive scheme up to full quadruple excitations. Core-core and core-valence correlation effects were included. Furthermore, relativistic effects were studied not only at a scalar relativistic level using second-order direct perturbation theory, but also utilizing full four-component and Gaunt-effect computations. An analytical pair potential function was fitted to the interaction energies, which is characterized by a depth of 200.88 K with an estimated standard uncertainty of 0.51 K. Thermophysical properties of low-density krypton were calculated for temperatures up to 5000 K. Second and third virial coefficients were obtained from statistical thermodynamics. Viscosity and thermal conductivity as well as the self-diffusion coefficient were computed using the kinetic theory of gases. The theoretical results are compared with experimental data and with results for other pair potential functions from the literature, especially with those calculated from the recently developed ab initio potential of Waldrop et al. [J. Chem. Phys. 142, 204307 (2015)]. Highly accurate experimental viscosity data indicate that both the present ab initio pair potential and the one of Waldrop et al. can be regarded as reference potentials, even though the quantum-chemical methods and basis sets differ. However, the uncertainties of the present potential and of the derived properties are estimated to be considerably lower.

Multi-objective optimization of process parameters of multi-step shaft formed with cross wedge rolling based on orthogonal test

NASA Astrophysics Data System (ADS)

Han, S. T.; Shu, X. D.; Shchukin, V.; Kozhevnikova, G.

2018-06-01

In order to achieve reasonable process parameters in forming multi-step shaft by cross wedge rolling, the research studied the rolling-forming process multi-step shaft on the DEFORM-3D finite element software. The interactive orthogonal experiment was used to study the effect of the eight parameters, the first section shrinkage rate φ1, the first forming angle α1, the first spreading angle β1, the first spreading length L1, the second section shrinkage rate φ2, the second forming angle α2, the second spreading angle β2 and the second spreading length L2, on the quality of shaft end and the microstructure uniformity. By using the fuzzy mathematics comprehensive evaluation method and the extreme difference analysis, the influence degree of the process parameters on the quality of the multi-step shaft is obtained: β2>φ2L1>α1>β1>φ1>α2L2. The results of the study can provide guidance for obtaining multi-stepped shaft with high mechanical properties and achieving near net forming without stub bar in cross wedge rolling.

Is scale-invariance in gauge-Yukawa systems compatible with the graviton?

NASA Astrophysics Data System (ADS)

Christiansen, Nicolai; Eichhorn, Astrid; Held, Aaron

2017-10-01

We explore whether perturbative interacting fixed points in matter systems can persist under the impact of quantum gravity. We first focus on semisimple gauge theories and show that the leading order gravity contribution evaluated within the functional Renormalization Group framework preserves the perturbative fixed-point structure in these models discovered in [J. K. Esbensen, T. A. Ryttov, and F. Sannino, Phys. Rev. D 93, 045009 (2016)., 10.1103/PhysRevD.93.045009]. We highlight that the quantum-gravity contribution alters the scaling dimension of the gauge coupling, such that the system exhibits an effective dimensional reduction. We secondly explore the effect of metric fluctuations on asymptotically safe gauge-Yukawa systems which feature an asymptotically safe fixed point [D. F. Litim and F. Sannino, J. High Energy Phys. 12 (2014) 178., 10.1007/JHEP12(2014)178]. The same effective dimensional reduction that takes effect in pure gauge theories also impacts gauge-Yukawa systems. There, it appears to lead to a split of the degenerate free fixed point into an interacting infrared attractive fixed point and a partially ultraviolet attractive free fixed point. The quantum-gravity induced infrared fixed point moves towards the asymptotically safe fixed point of the matter system, and annihilates it at a critical value of the gravity coupling. Even after that fixed-point annihilation, graviton effects leave behind new partially interacting fixed points for the matter sector.

The facing bias in biological motion perception: Effects of stimulus gender and observer sex.

PubMed

Schouten, Ben; Troje, Nikolaus F; Brooks, Anna; van der Zwan, Rick; Verfaillie, Karl

2010-07-01

Under orthographic projection, biological motion point-light walkers offer no cues to the order of the dots in depth: Views from the front and from the back result in the very same stimulus. Yet observers show a bias toward seeing a walker facing the viewer (Vanrie, Dekeyser, & Verfaillie, 2004). Recently, we reported that this facing bias strongly depends on the gender of the walker (Brooks et al., 2008). The goal of the present study was, first, to examine the robustness of the effect by testing a much larger subject sample and, second, to investigate whether the effect depends on observer sex. Despite the fact that we found a significant effect of figure gender, we clearly failed to replicate the strong effect observed in the original study. We did, however, observe a significant interaction between figure gender and observer sex.

[Selected enhancement of different order stokes lines of SRS by using fluorescence of mixed dye solution].

PubMed

Zuo, Hao-yi; Gao, Jie; Yang, Jing-guo

2007-03-01

A new method to enhance the intensity of the different orders of Stokes lines of SRS by using mixed dye fluorescence is reported. The Stokes lines from the second-order to the fifth-order of CCl4 were enhanced by the fluorescence of mixed R6G and RB solutions in different proportions of 20:2, 20:13 and 20:40 (R6g:Rb), respectively. It is considered that the Stokes lines from the second-order to the fifth-order are near the fluorescence peaks of the three mixed solutions, and far from the absorption peaks of R6g and Rb, so the enhancement effect dominates the absorption effect; as a result, these stokes lines are enhanced. On the contrary, the first-order stokes line is near the absorption peak of RB and far from the fluorescence peaks of the mixed solutions, which leads to the weakening of this stokes line. It is also reported that the first-order, the second-order and the third-order Stokes lines of benzene were enhanced by the fluorescence of mixed solutions of R6g and DCM with of different proportions. The potential application of this method is forecasted.

Shuttle rocket booster computational fluid dynamics

NASA Technical Reports Server (NTRS)

Chung, T. J.; Park, O. Y.

1988-01-01

Additional results and a revised and improved computer program listing from the shuttle rocket booster computational fluid dynamics formulations are presented. Numerical calculations for the flame zone of solid propellants are carried out using the Galerkin finite elements, with perturbations expanded to the zeroth, first, and second orders. The results indicate that amplification of oscillatory motions does indeed prevail in high frequency regions. For the second order system, the trend is similar to the first order system for low frequencies, but instabilities may appear at frequencies lower than those of the first order system. The most significant effect of the second order system is that the admittance is extremely oscillatory between moderately high frequency ranges.

Microgravity Processing and Photonic Applications of Organic and Polymeric Materials

NASA Technical Reports Server (NTRS)

Frazier, Donald 0; Penn, Benjamin G.; Smith, David; Witherow, William K.; Paley, M. S.; Abdeldayem, Hossin A.

1998-01-01

In recent years, a great deal of interest has been directed toward the use of organic materials in the development of high-efficiency optoelectronic and photonic devices. There is a myriad of possibilities among organic which allow flexibility in the design of unique structures with a variety of functional groups. The use of nonlinear optical (NLO) organic materials such as thin-film waveguides allows full exploitation of their desirable qualities by permitting long interaction lengths and large susceptibilities allowing modest power input. There are several methods in use to prepare thin films, such as Langmuir-Blodgett (LB) and self-assembly techniques, vapor deposition, growth from sheared solution or melt, and melt growth between glass plates. Organics have many features that make Abstract: them desirable for use in optical devices such as high second- and third-order nonlinearities, flexibility of molecular design, and damage resistance to optical radiation. However, their use in devices has been hindered by processing difficulties for crystals and thin films. In this chapter, we discuss photonic and optoelectronic applications of a few organic materials and the potential role of microgravity on processing these materials. It is of interest to note how materials with second- and third-order nonlinear optical behavior may be improved in a diffusion-limited environment and ways in which convection may be detrimental to these materials. We focus our discussion on third-order materials for all-optical switching, and second-order materials for all-optical switching, and second-order materials for frequency conversion and electrooptics.

Using surface lattice resonances to engineer nonlinear optical processes in metal nanoparticle arrays

NASA Astrophysics Data System (ADS)

Huttunen, Mikko J.; Rasekh, Payman; Boyd, Robert W.; Dolgaleva, Ksenia

2018-05-01

Collective responses of localized surface plasmon resonances, known as surface lattice resonances (SLRs) in metal nanoparticle arrays, can lead to high quality factors (˜100 ), large local-field enhancements, and strong light-matter interactions. SLRs have found many applications in linear optics, but little work of the influence of SLRs on nonlinear optics has been reported. Here we show how SLRs could be utilized to enhance nonlinear optical interactions. We devote special attention to the sum-frequency, difference-frequency, and third-harmonic generation processes because of their potential for the realization of novel sources of light. We also demonstrate how such arrays could be engineered to enhance higher-order nonlinear optical interactions through cascaded nonlinear processes. In particular, we demonstrate how the efficiency of third-harmonic generation could be engineered via cascaded second-order responses.

Wave-vortex interactions in the nonlinear Schrödinger equation

NASA Astrophysics Data System (ADS)

Guo, Yuan; Bühler, Oliver

2014-02-01

This is a theoretical study of wave-vortex interaction effects in the two-dimensional nonlinear Schrödinger equation, which is a useful conceptual model for the limiting dynamics of superfluid quantum condensates at zero temperature. The particular wave-vortex interaction effects are associated with the scattering and refraction of small-scale linear waves by the straining flows induced by quantized point vortices and, crucially, with the concomitant nonlinear back-reaction, the remote recoil, that these scattered waves exert on the vortices. Our detailed model is a narrow, slowly varying wavetrain of small-amplitude waves refracted by one or two vortices. Weak interactions are studied using a suitable perturbation method in which the nonlinear recoil force on the vortex then arises at second order in wave amplitude, and is computed in terms of a Magnus-type force expression for both finite and infinite wavetrains. In the case of an infinite wavetrain, an explicit asymptotic formula for the scattering angle is also derived and cross-checked against numerical ray tracing. Finally, under suitable conditions a wavetrain can be so strongly refracted that it collapses all the way onto a zero-size point vortex. This is a strong wave-vortex interaction by definition. The conditions for such a collapse are derived and the validity of ray tracing theory during the singular collapse is investigated.

Design principles from multiscale simulations to predict nanostructure in self-assembling ionic liquids

DOE PAGES

Nebgen, Benjamin Tyler; Magurudeniya, Harsha D.; Kwock, Kevin Wen Chi; ...

2017-07-18

Molecular dynamics simulations (up to the nanoscale) were performed on the 3-methyl-1-pentylimidazolium ionic liquid cation paired with three anions; chloride, nitrate, and thiocyanate as aqueous mixtures, using the effective fragment potential (EFP) method, a computationally inexpensive way of modeling intermolecular interactions. The simulations provided insight (preferred geometries, radial distribution functions and theoretical proton NMR resonances) into the interactions within the ionic domain and are validated against 1H NMR spectroscopy and small- and wide-angle X-ray scattering experiments on 1-decyl-3-methylimidazolium. Ionic liquids containing thiocyanate typically resist gelation and form poorly ordered lamellar structures upon mixing with water. Conversely, chloride, a strongly coordinatingmore » anion, normally forms strong physical gels and produces well-ordered nanostructures adopting a variety of structural motifs over a very wide range of water compositions. Nitrate is intermediate in character, whereby upon dispersal in water it displays a range of viscosities and self-assembles into nanostructures with considerable variability in the fidelity of ordering and symmetry, as a function of water content in the binary mixtures. The observed changes in the macro and nanoscale characteristics were directly correlated to ionic domain structures and intermolecular interactions as theoretically predicted by the analysis of MD trajectories and calculated RDFs. Specifically, both chloride and nitrate are positioned in the plane of the cation. Anion to cation proximity is dependent on water content. Thiocyanate is more susceptible to water insertion into the second solvent shell. Experimental 1H NMR chemical shifts monitor the site-specific competition dependence with water content in the binary mixtures. As a result, thiocyanate preferentially sits above and below the aromatic ring plane, a state disallowing interaction with the protons on the imidazolium ring.« less

Design principles from multiscale simulations to predict nanostructure in self-assembling ionic liquids.

PubMed

Nebgen, Benjamin T; Magurudeniya, Harsha D; Kwock, Kevin W C; Ringstrand, Bryan S; Ahmed, Towfiq; Seifert, Sönke; Zhu, Jian-Xin; Tretiak, Sergei; Firestone, Millicent A

2017-12-14

Molecular dynamics simulations (up to the nanoscale) were performed on the 3-methyl-1-pentylimidazolium ionic liquid cation paired with three anions; chloride, nitrate, and thiocyanate as aqueous mixtures, using the effective fragment potential (EFP) method, a computationally inexpensive way of modeling intermolecular interactions. The simulations provided insight (preferred geometries, radial distribution functions and theoretical proton NMR resonances) into the interactions within the ionic domain and are validated against 1 H NMR spectroscopy and small- and wide-angle X-ray scattering experiments on 1-decyl-3-methylimidazolium. Ionic liquids containing thiocyanate typically resist gelation and form poorly ordered lamellar structures upon mixing with water. Conversely, chloride, a strongly coordinating anion, normally forms strong physical gels and produces well-ordered nanostructures adopting a variety of structural motifs over a very wide range of water compositions. Nitrate is intermediate in character, whereby upon dispersal in water it displays a range of viscosities and self-assembles into nanostructures with considerable variability in the fidelity of ordering and symmetry, as a function of water content in the binary mixtures. The observed changes in the macro and nanoscale characteristics were directly correlated to ionic domain structures and intermolecular interactions as theoretically predicted by the analysis of MD trajectories and calculated RDFs. Specifically, both chloride and nitrate are positioned in the plane of the cation. Anion to cation proximity is dependent on water content. Thiocyanate is more susceptible to water insertion into the second solvent shell. Experimental 1 H NMR chemical shifts monitor the site-specific competition dependence with water content in the binary mixtures. Thiocyanate preferentially sits above and below the aromatic ring plane, a state disallowing interaction with the protons on the imidazolium ring.

A critical evaluation of perturbation theories by Monte Carlo simulation of the first four perturbation terms in a Helmholtz energy expansion for the Lennard-Jones fluid

NASA Astrophysics Data System (ADS)

van Westen, Thijs; Gross, Joachim

2017-07-01

The Helmholtz energy of a fluid interacting by a Lennard-Jones pair potential is expanded in a perturbation series. Both the methods of Barker-Henderson (BH) and of Weeks-Chandler-Andersen (WCA) are evaluated for the division of the intermolecular potential into reference and perturbation parts. The first four perturbation terms are evaluated for various densities and temperatures (in the ranges ρ*=0 -1.5 and T*=0.5 -12 ) using Monte Carlo simulations in the canonical ensemble. The simulation results are used to test several approximate theoretical methods for describing perturbation terms or for developing an approximate infinite order perturbation series. Additionally, the simulations serve as a basis for developing fully analytical third order BH and WCA perturbation theories. The development of analytical theories allows (1) a careful comparison between the BH and WCA formalisms, and (2) a systematic examination of the effect of higher-order perturbation terms on calculated thermodynamic properties of fluids. Properties included in the comparison are supercritical thermodynamic properties (pressure, internal energy, and chemical potential), vapor-liquid phase equilibria, second virial coefficients, and heat capacities. For all properties studied, we find a systematically improved description upon using a higher-order perturbation theory. A result of particular relevance is that a third order perturbation theory is capable of providing a quantitative description of second virial coefficients to temperatures as low as the triple-point of the Lennard-Jones fluid. We find no reason to prefer the WCA formalism over the BH formalism.

24-h urinary free cortisol from mid-pregnancy to 3-months postpartum: gender and parity differences and effects.

PubMed

Conde, Ana; Figueiredo, Bárbara

2014-12-01

Pregnancy and postpartum have been associated to several physiological changes; however, empirical evidence was almost exclusively obtained in primiparous women and few studies focus on hormonal changes in men and second-time parents. The main aim of this study is to examine 24-h urinary free cortisol from mid-pregnancy to 3-months postpartum, comparing women/men and first/second-time parents. Twenty-six women and 22 men (N=48) were recruited from an antenatal obstetric unit in Porto, Portugal. 24-h urinary free cortisol was measured at the 2nd and 3rd trimester and at 3-months postpartum. Repeated measures analyses of variance were conducted, in order to analyze 24-h urinary free cortisol patterns of change over this period. Gender and parity were included in the analyses as potential modifiers, in order to compare women and men, and first- and second-time parents. An increase from the 2nd to the 3rd trimester (p=.006) and a decrease from the 3rd trimester to 3-months postpartum (p=.005) were reported in all parents' 24-h urinary free cortisol. The interaction effects for Time*Gender (p=.03) and Time*Parity (p=.02) were found. Women and first-time parents revealed higher levels, while men and second-time parents showed lower 24-h urinary free cortisol levels at the 2nd trimester than at 3-months postpartum. Findings appear to clarify the direction, as well as, the timing, gender and parity extension of 24-h urinary free cortisol changes from mid-pregnancy to 3-months postpartum. The same pattern of change in all parents' 24-h urinary free cortisol from mid-pregnancy to 3-months postpartum is consistent with the proposed role of hormones in preparation to parenting. Gender and parity differences and effects on 24-h urinary free cortisol are also consistent with cortisol as a stress biomarker for higher challenges associated to pregnancy and childbirth in women and first-time parents versus higher demands related to after childbirth parenting in men and second-time parents. Copyright © 2014 Elsevier Ltd. All rights reserved.

The effects of gallic/ferulic/caffeic acids on colour intensification and anthocyanin stability.

PubMed

Qian, Bing-Jun; Liu, Jian-Hua; Zhao, Shu-Juan; Cai, Jian-Xiong; Jing, Pu

2017-08-01

The mechanism by which copigments stabilize colour, by protecting anthocyanin chromophores from nucleophilic attack, seems well accepted. This study was to determine effects of gallic/ferulic/caffeic acids on colour intensification and anthocyanin stability. Molecular dynamics simulations were applied to explore molecular interactions. Phenolic acids intensified the colour by 19%∼27%. Colour fading during heating followed first-order reactions with half-lives of 3.66, 9.64, 3.50, and 3.39h, whereas anthocyanin degradation, determined by the pH differential method (or HPLC-PDA), followed second-order reactions with half-lives of 3.29 (3.40), 3.43 (3.39), 2.29 (0.39), and 2.72 (0.32)h alone or with gallic/ferulic/caffeic acids, respectively, suggesting that anthocyanin degradation was faster than the colour fading. The strongest protection of gallic acids might be attributed to the shortest distance (4.37Å) of its aromatic ring to the anthocyanin (AC) panel. Hyperchromic effects induced by phenolic acids were pronounced and they obscured the accelerated anthocyanin degradation due to self-association interruption. Copyright © 2017 Elsevier Ltd. All rights reserved.

Cross-modal interactions for custard desserts differ in obese and normal weight Italian women.

PubMed

Proserpio, Cristina; Laureati, Monica; Invitti, Cecilia; Pasqualinotto, Lucia; Bergamaschi, Valentina; Pagliarini, Ella

2016-05-01

The effects of variation in odors and thickening agents on sensory properties and acceptability of a model custard dessert were investigated in normal weight and obese women. Subjects rated their liking and the intensity of sensory properties (sweetness, vanilla and butter flavors, and creaminess) of 3 block samples (the first varied in vanilla aroma, the second varied in butter aroma and the third varied in xanthan gum). Significant differences were found in acceptability and intensity ratings in relation to body mass index. The addition of butter aroma in the custard was the most effective way to elicit odor-taste, odor-flavor and odor-texture interactions in obese women. In this group, butter aroma, signaling energy dense products, increased the perception of sweetness, vanilla flavor and creaminess, which are all desirable properties in a custard, while maintaining a high liking degree. Understanding cross-modal interactions in relation to nutritional status is interesting in order to develop new food products with reduced sugar and fat, that are still satisfying for the consumer. This could have important implications to reduce caloric intake and tackle the obesity epidemic. Copyright © 2016 Elsevier Ltd. All rights reserved.

Three-point functions in duality-invariant higher-derivative gravity

DOE PAGES

Naseer, Usman; Zwiebach, Barton

2016-03-21

Here, doubled α'-geometry is the simplest higher-derivative gravitational theory with exact global duality symmetry. We use the double metric formulation of this theory to compute on-shell three-point functions to all orders in α'. A simple pattern emerges when comparing with the analogous bosonic and heterotic three-point functions. As in these theories, the amplitudes factorize. The theory has no Gauss-Bonnet term, but contains a Riemann-cubed interaction to second order in α'.

Interactive Sound Propagation using Precomputation and Statistical Approximations

NASA Astrophysics Data System (ADS)

Antani, Lakulish

Acoustic phenomena such as early reflections, diffraction, and reverberation have been shown to improve the user experience in interactive virtual environments and video games. These effects arise due to repeated interactions between sound waves and objects in the environment. In interactive applications, these effects must be simulated within a prescribed time budget. We present two complementary approaches for computing such acoustic effects in real time, with plausible variation in the sound field throughout the scene. The first approach, Precomputed Acoustic Radiance Transfer, precomputes a matrix that accounts for multiple acoustic interactions between all scene objects. The matrix is used at run time to provide sound propagation effects that vary smoothly as sources and listeners move. The second approach couples two techniques---Ambient Reverberance, and Aural Proxies---to provide approximate sound propagation effects in real time, based on only the portion of the environment immediately visible to the listener. These approaches lie at different ends of a space of interactive sound propagation techniques for modeling sound propagation effects in interactive applications. The first approach emphasizes accuracy by modeling acoustic interactions between all parts of the scene; the second approach emphasizes efficiency by only taking the local environment of the listener into account. These methods have been used to efficiently generate acoustic walkthroughs of architectural models. They have also been integrated into a modern game engine, and can enable realistic, interactive sound propagation on commodity desktop PCs.

Effect of pharmaceutical excipients on the stability of angiotensin-converting enzyme inhibitors in their solid dosage formulations.

PubMed

Stanisz, Beata; Regulska, Katarzyna; Kania, Jagoda; Garbacki, Piotr

2013-01-01

The compatibility studies of moexipril hydrochloride (MOXL), imidapril hydrochloride (IMD), enalapril maleate, (ENA) and lisinopril (LIS) in solid state with magnesium stearate and glyceryl behenate were performed. The aim of this study was to detect any possible drug-excipient interactions in order to optimize technological process conditions by the selection of the most adequate lubricant. Reversed-phase high-performance liquid chromatography was employed for studying drug-excipient binary mixtures in 1:1 ratio and pure drugs under forced ageing test conditions: temperature 318K (45 °C) and relative humidity range of 50.9%-75.4%. The method had been revalidated prior to use. The degradation rate constants for the binary mixtures and pure substances were calculated. The experimental results evidenced that moexipril and enalapril degradation accorded with autocatalytic-second-order kinetics, imidapril degradation followed first-order reaction mechanism, and LIS followed reversible first-order reaction mechanism. A degradation pathway for each substance was proposed to account for the observed decomposition products. It was determined that moexipril stability decreased threefold in the presence of magnesium stearate indicating an incompatibility--(4.15 ± 0.12) 10(-3) compared to (1.43 ± 0.32) 10(-6) for moexipril in pure. No interaction between magnesium stearate and the remaining studied compounds was observed. The stability studies of MOXL-glyceryl behenate binary mixture revealed no interaction. Magnesium stearate and increased relative humidity induce MOXL instability, while glyceryl behenate is an optimal lubricant, and therefore, it is recommended for moexipril-containing solid formulations. However, for the formulations containing moexipril and magnesium stearate, it is suggested to minimize the humidity level during storage.

Statistical mechanics of self-driven Carnot cycles.

PubMed

Smith, E

1999-10-01

The spontaneous generation and finite-amplitude saturation of sound, in a traveling-wave thermoacoustic engine, are derived as properties of a second-order phase transition. It has previously been argued that this dynamical phase transition, called "onset," has an equivalent equilibrium representation, but the saturation mechanism and scaling were not computed. In this work, the sound modes implementing the engine cycle are coarse-grained and statistically averaged, in a partition function derived from microscopic dynamics on criteria of scale invariance. Self-amplification performed by the engine cycle is introduced through higher-order modal interactions. Stationary points and fluctuations of the resulting phenomenological Lagrangian are analyzed and related to background dynamical currents. The scaling of the stable sound amplitude near the critical point is derived and shown to arise universally from the interaction of finite-temperature disorder, with the order induced by self-amplification.

Self-energy of an impurity in an ideal Fermi gas to second order in the interaction strength

NASA Astrophysics Data System (ADS)

Trefzger, Christian; Castin, Yvan

2014-09-01

We study in three dimensions the problem of a spatially homogeneous zero-temperature ideal Fermi gas of spin-polarized particles of mass m perturbed by the presence of a single distinguishable impurity of mass M. The interaction between the impurity and the fermions involves only the partial s wave through the scattering length a and has negligible range b compared to the inverse Fermi wave number 1/kF of the gas. Through the interactions with the Fermi gas the impurity gives birth to a quasiparticle, which will be here a Fermi polaron (or more precisely a monomeron). We consider the general case of an impurity moving with wave vector K ≠0: Then the quasiparticle acquires a finite lifetime in its initial momentum channel because it can radiate particle-hole pairs in the Fermi sea. A description of the system using a variational approach, based on a finite number of particle-hole excitations of the Fermi sea, then becomes inappropriate around K =0. We rely thus upon perturbation theory, where the small and negative parameter kFa→0- excludes any branches other than the monomeronic one in the ground state (as, e.g., the dimeronic one), and allows us a systematic study of the system. We calculate the impurity self-energy Σ(2)(K,ω) up to second order included in a. Remarkably, we obtain an analytical explicit expression for Σ(2)(K,ω), allowing us to study its derivatives in the plane (K,ω). These present interesting singularities, which in general appear in the third-order derivatives ∂3Σ(2)(K,ω). In the special case of equal masses, M =m, singularities appear already in the physically more accessible second-order derivatives ∂2Σ(2)(K,ω); using a self-consistent heuristic approach based on Σ(2) we then regularize the divergence of the second-order derivative ∂K2ΔE(K) of the complex energy of the quasiparticle found in Trefzger and Castin [Europhys. Lett. 104, 50005 (2013), 10.1209/0295-5075/104/50005] at K =kF, and we predict an interesting scaling law in the neighborhood of K =kF. As a by product of our theory we have access to all moments of the momentum of the particle-hole pair emitted by the impurity while damping its motion in the Fermi sea at the level of Fermi's golden rule.

Associations between social understanding, sibling relationship quality, and siblings' conflict strategies and outcomes.

PubMed

Recchia, Holly E; Howe, Nina

2009-01-01

Sibling relationship quality and social understanding (second-order false belief, conflict interpretation, and narrative conflict perspective references) were examined as unique and interactive correlates of sibling conflict behavior in 62 dyads (older M age = 8.39 years and younger M age = 6.06 years). High-quality relationships were associated with positive conflict processes. Younger siblings' second-order false belief scores were negatively associated with constructive conflict strategies, and older siblings' narrative self-referential focus was negatively associated with compromise. Associations between younger children's social understanding (conflict interpretation and narrative perspective references) and siblings' dyadic conflict behavior were moderated by relationship quality. Results suggest that links between social understanding and conflict behavior should be considered in conjunction with the quality of children's relationships.

A state interaction spin-orbit coupling density matrix renormalization group method

NASA Astrophysics Data System (ADS)

Sayfutyarova, Elvira R.; Chan, Garnet Kin-Lic

2016-06-01

We describe a state interaction spin-orbit (SISO) coupling method using density matrix renormalization group (DMRG) wavefunctions and the spin-orbit mean-field (SOMF) operator. We implement our DMRG-SISO scheme using a spin-adapted algorithm that computes transition density matrices between arbitrary matrix product states. To demonstrate the potential of the DMRG-SISO scheme we present accurate benchmark calculations for the zero-field splitting of the copper and gold atoms, comparing to earlier complete active space self-consistent-field and second-order complete active space perturbation theory results in the same basis. We also compute the effects of spin-orbit coupling on the spin-ladder of the iron-sulfur dimer complex [Fe2S2(SCH3)4]3-, determining the splitting of the lowest quartet and sextet states. We find that the magnitude of the zero-field splitting for the higher quartet and sextet states approaches a significant fraction of the Heisenberg exchange parameter.

Impact vaporization: Late time phenomena from experiments

NASA Technical Reports Server (NTRS)

Schultz, P. H.; Gault, D. E.

1987-01-01

While simple airflow produced by the outward movement of the ejecta curtain can be scaled to large dimensions, the interaction between an impact-vaporized component and the ejecta curtain is more complicated. The goal of these experiments was to examine such interaction in a real system involving crater growth, ejection of material, two phased mixtures of gas and dust, and strong pressure gradients. The results will be complemented by theoretical studies at laboratory scales in order to separate the various parameters for planetary scale processes. These experiments prompt, however, the following conclusions that may have relevance at broader scales. First, under near vacuum or low atmospheric pressures, an expanding vapor cloud scours the surrounding surface in advance of arriving ejecta. Second, the effect of early-time vaporization is relatively unimportant at late-times. Third, the overpressure created within the crater cavity by significant vaporization results in increased cratering efficiency and larger aspect ratios.

Ability of a montmorillonitic clay to interact with cationic and anionic dyes in aqueous solutions

NASA Astrophysics Data System (ADS)

Pleşa Chicinaş, R.; Bedelean, H.; Stefan, R.; Măicăneanu, A.

2018-02-01

A montmorillonitic clay in raw and treated forms (size-fractionated, organoclay, Al pillared) was evaluated as adsorbent for cationic (toluidine blue - TB and malachite green - MG) and anionic (Congo red - CR) dyes. A thorough characterization using XRD, SEM-EDS, N2 adsorption, and FTIR of the considered samples was realized, all highlighting the structural changes after various treatments. UV-VIS analysis demonstrated the interaction between dyes and the adsorbent surface. The investigation of the effects of various experimental parameters using a batch adsorption technique showed that ON has a high adsorption potential for cationic dyes (33 and 39 mg/g in case of TB and MG, respectively). The kinetic study indicated that the adsorption process followed the pseudo-second-order model, while Freundlich isotherm showed a favorable adsorption. The calculated values of Gibbs free energy suggested also that the adsorption is spontaneous and is more favorable at higher temperatures.

Non-minimal derivative couplings of the composite metric

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

Heisenberg, Lavinia, E-mail: laviniah@kth.se

2015-11-01

In the context of massive gravity, bi-gravity and multi-gravity non-minimal matter couplings via a specific composite effective metric were investigated recently. Even if these couplings generically reintroduce the Boulware-Deser ghost, this composite metric is unique in the sense that the ghost reemerges only beyond the decoupling limit and the matter quantum loop corrections do not detune the potential interactions. We consider non-minimal derivative couplings of the composite metric to matter fields for a specific subclass of Horndeski scalar-tensor interactions. We first explore these couplings in the mini-superspace and investigate in which scenario the ghost remains absent. We further study thesemore » non-minimal derivative couplings in the decoupling-limit of the theory and show that the equation of motion for the helicity-0 mode remains second order in derivatives. Finally, we discuss preliminary implications for cosmology.« less

Non-minimal derivative couplings of the composite metric

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

Heisenberg, Lavinia; Department of Physics & The Oskar Klein Centre,AlbaNova University Centre, 10691 Stockholm

2015-11-04

In the context of massive gravity, bi-gravity and multi-gravity non-minimal matter couplings via a specific composite effective metric were investigated recently. Even if these couplings generically reintroduce the Boulware-Deser ghost, this composite metric is unique in the sense that the ghost reemerges only beyond the decoupling limit and the matter quantum loop corrections do not detune the potential interactions. We consider non-minimal derivative couplings of the composite metric to matter fields for a specific subclass of Horndeski scalar-tensor interactions. We first explore these couplings in the mini-superspace and investigate in which scenario the ghost remains absent. We further study thesemore » non-minimal derivative couplings in the decoupling-limit of the theory and show that the equation of motion for the helicity-0 mode remains second order in derivatives. Finally, we discuss preliminary implications for cosmology.« less

Time-dependent many-body treatment of electron-boson dynamics: Application to plasmon-accompanied photoemission

NASA Astrophysics Data System (ADS)

Schüler, M.; Berakdar, J.; Pavlyukh, Y.

2016-02-01

Recent experiments access the time-resolved photoelectron signal originating from plasmon satellites in correlated materials and address their buildup and decay in real time. Motivated by these developments, we present the Kadanoff-Baym formalism for the nonequilibrium time evolution of interacting fermions and bosons. In contrast to the fermionic case, the bosons are described by second-order differential equations. Solution of the bosonic Kadanoff-Baym equations—which is the central ingredient of this work—requires substantial modification of the usual two-times electronic propagation scheme. The solution is quite general and can be applied to a number of problems, such as the interaction of electrons with quantized photons, phonons, and other bosonic excitations. Here the formalism is applied to the photoemission from a deep core hole accompanied by plasmon excitation. We compute the time-resolved photoelectron spectra and discuss the effects of intrinsic and extrinsic electron energy losses and their interference.

First time combination of frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator of second order

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

Prager, Stefan, E-mail: stefan.prager@iwr.uni-heidelberg.de; Dreuw, Andreas, E-mail: dreuw@uni-heidelberg.de; Zech, Alexander, E-mail: alexander.zech@unige.ch

The combination of Frozen Density Embedding Theory (FDET) and the Algebraic Diagrammatic Construction (ADC) scheme for the polarization propagator for describing environmental effects on electronically excited states is presented. Two different ways of interfacing and expressing the so-called embedding operator are introduced. The resulting excited states are compared with supermolecular calculations of the total system at the ADC(2) level of theory. Molecular test systems were chosen to investigate molecule–environment interactions of varying strength from dispersion interaction up to multiple hydrogen bonds. The overall difference between the supermolecular and the FDE-ADC calculations in excitation energies is lower than 0.09 eV (max)more » and 0.032 eV in average, which is well below the intrinsic error of the ADC(2) method itself.« less

Space Vehicle Guidance, Navigation, Control, and Estimation Operations Technologies

DTIC Science & Technology

2018-03-29

angular position around the ellipse, and the out-of-place amplitude and angular position. These elements are explicitly relatable to the six rectangular...quasi) second order relative orbital elements are explored. One theory uses the expanded solution form and introduces several instantaneous ellipses...In each case, the theory quantifies distortion of the first order relative orbital elements when including second order effects. The new variables are

Alcohol intake and folate antagonism via CYP2E1 and ALDH1: Effects on oral carcinogenesis

PubMed Central

Hwang, Phillip H.; Lian, Lisa; Zavras, Athanasios I.

2011-01-01

The interaction of folate and alcohol consumption has been shown to have an antagonistic effect on the risk of oral cancer. Studies have demonstrated that increased intake of folate decreases the risk of oral cancer, while greater alcohol consumption has an opposite effect. However, what is poorly understood is the biological interaction of these two dietary factors in relation to carcinogenesis. We hypothesize that cytochrome P450 2E1 (CYP2E1) and the family of aldehyde dehydrogenase 1 (ALDH1) enzymes may play a causal role in the occurrence of oral cancer. Chronic and high alcohol use has been implicated in the induction of CYP2E1, which oxidizes ethanol to acetaldehyde. Acetaldehyde is a known carcinogen. As the first metabolite of ethanol, it has been shown to interfere with DNA methylation, synthesis and repair, as well as bind to protein and DNA to form stable adducts, which lead to the eventual formation of damaged DNA and cell proliferation. Studies using liver cells have demonstrated that S-adenosyl methionine (SAM), which is a product of folate metabolism, regulates the expression and catalytic activity of CYP2E1. Our first hypothesis is that as increased levels of folate lead to higher concentrations of SAM, SAM antagonizes the expression of CYP2E1, which results in decreased conversion of ethanol into acetaldehyde. Thus, the lower levels of acetaldehyde may lower risk of oral cancer. There are also two enzymes within the ALDH1 family that play an important role both in ethanol metabolism and the folate one-carbon pathway. The first, ALDH1A1, converts acetaldehyde into its non-carcinogenic byproduct, acetate, as part of the second step in the ethanol metabolism pathway. The second, ALDH1L1, also known as FDH, is required for DNA nucleotide biosynthesis, and is upregulated at high concentrations of folate. ALDH1L1 appears to be a chief regulator of cellular metabolism as it is strongly downregulated at certain physiological and pathological conditions, while its upregulation can produce drastic antiproliferative effects. ALDH1 has three known response elements that regulate gene expression (NF-Y, C/EBPβ, and RARα). Our second hypothesis is that folate interacts with one of these response elements to upregulate ALDH1A1 and ALDH1L1 expression in order to decrease acetaldehyde concentrations and promote DNA stability, thereby decreasing cancer susceptibility. Conducting future metabolic and biochemical human studies in order to understand this biological mechanism will serve to support evidence from epidemiologic studies, and ultimately promote the intake of folate to at-risk populations. PMID:22100631

Calculation of positron binding energies using the generalized any particle propagator theory

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

Romero, Jonathan; Charry, Jorge A.; Flores-Moreno, Roberto

2014-09-21

We recently extended the electron propagator theory to any type of quantum species based in the framework of the Any-Particle Molecular Orbital (APMO) approach [J. Romero, E. Posada, R. Flores-Moreno, and A. Reyes, J. Chem. Phys. 137, 074105 (2012)]. The generalized any particle molecular orbital propagator theory (APMO/PT) was implemented in its quasiparticle second order version in the LOWDIN code and was applied to calculate nuclear quantum effects in electron binding energies and proton binding energies in molecular systems [M. Díaz-Tinoco, J. Romero, J. V. Ortiz, A. Reyes, and R. Flores-Moreno, J. Chem. Phys. 138, 194108 (2013)]. In this work,more » we present the derivation of third order quasiparticle APMO/PT methods and we apply them to calculate positron binding energies (PBEs) of atoms and molecules. We calculated the PBEs of anions and some diatomic molecules using the second order, third order, and renormalized third order quasiparticle APMO/PT approaches and compared our results with those previously calculated employing configuration interaction (CI), explicitly correlated and quantum Montecarlo methodologies. We found that renormalized APMO/PT methods can achieve accuracies of ∼0.35 eV for anionic systems, compared to Full-CI results, and provide a quantitative description of positron binding to anionic and highly polar species. Third order APMO/PT approaches display considerable potential to study positron binding to large molecules because of the fifth power scaling with respect to the number of basis sets. In this regard, we present additional PBE calculations of some small polar organic molecules, amino acids and DNA nucleobases. We complement our numerical assessment with formal and numerical analyses of the treatment of electron-positron correlation within the quasiparticle propagator approach.« less

Suppressing explosive synchronization by contrarians

NASA Astrophysics Data System (ADS)

Zhang, Xiyun; Guan, Shuguang; Zou, Yong; Chen, Xiaosong; Liu, Zonghua

2016-01-01

Explosive synchronization (ES) has recently received increasing attention and studies have mainly focused on the conditions of its onset so far. However, its inverse problem, i.e. the suppression of ES, has not been systematically studied so far. As ES is usually considered to be harmful in certain circumstances such as the cascading failure of power grids and epileptic seizure, etc., its suppression is definitely important and deserves to be studied. We here study this inverse problem by presenting an efficient approach to suppress ES from a first-order to second-order transition, without changing the intrinsic network structure. We find that ES can be suppressed by only changing a small fraction of oscillators into contrarians with negative couplings and the critical fraction for the transition from the first order to the second order increases with both the network size and the average degree. A brief theory is presented to explain the underlying mechanism. This finding underlines the importance of our method to improve the understanding of neural interactions underlying cognitive processes.

Second-order relational face processing is applied to faces of different race and photographic contrast.

PubMed

Matheson, H E; Bilsbury, T G; McMullen, P A

2012-03-01

A large body of research suggests that faces are processed by a specialized mechanism within the human visual system. This specialized mechanism is made up of subprocesses (Maurer, LeGrand, & Mondloch, 2002). One subprocess, called second- order relational processing, analyzes the metric distances between face parts. Importantly, it is well established that other-race faces and contrast-reversed faces are associated with impaired performance on numerous face processing tasks. Here, we investigated the specificity of second-order relational processing by testing how this process is applied to faces of different race and photographic contrast. Participants completed a feature displacement discrimination task, directly measuring the sensitivity to second-order relations between face parts. Across three experiments we show that, despite absolute differences in sensitivity in some conditions, inversion impaired performance in all conditions. The presence of robust inversion effects for all faces suggests that second-order relational processing can be applied to faces of different race and photographic contrast.

Modeling recent economic debates

NASA Astrophysics Data System (ADS)

Skiadas, Christos H.

The previous years' disaster in the stock markets all over the world and the resulting economic crisis lead to serious criticisms of the various models used. It was evident that large fluctuations and sudden losses may occur even in the case of a well organized and supervised context as it looks to be the European Union. In order to explain the economic systems, we explore models of interacting and conflicting populations. The populations are conflicting into the same environment (a Stock Market or a Group of Countries as the EU). Three models where introduced 1) the Lotka-Volterra 2) the Lanchester or the Richardson model and 3) a new model for two conflicting populations. These models assume immediate interaction between the two conflicting populations. This is usually not the case in a stock market or between countries as delays in the information process arise. The main rules present include mutual interaction between adopters, potential adopters, word-of-mouth communication and of course by taking into consideration the innovation diffusion process. In a previous paper (Skiadas, 2010 [9]) we had proposed and analyzed a model including mutual interaction with delays due to the innovation diffusion process. The model characteristics where expressed by third order terms providing four characteristic symmetric stationary points. In this paper we summarize the previous results and we analyze the case of a non-symmetric case where the leading part receives the information immediately while the second part receives the information following a delay mechanism due to the innovation diffusion process (the spread of information) which can be expressed by a third order term. In the later case the non-symmetric process leads to gains of the leading part while the second part oscillates between gains and losses during time.

Adiabatic perturbation theory for atoms and molecules in the low-frequency regime

NASA Astrophysics Data System (ADS)

Martiskainen, Hanna; Moiseyev, Nimrod

2017-12-01

There is an increasing interest in the photoinduced dynamics in the low frequency, ω, regime. The multiphoton absorptions by molecules in strong laser fields depend on the polarization of the laser and on the molecular structure. The unique properties of the interaction of atoms and molecules with lasers in the low-frequency regime imply new concepts and directions in strong-field light-matter interactions. Here we represent a perturbational approach for the calculations of the quasi-energy spectrum in the low-frequency regime, which avoids the construction of the Floquet operator with extremely large number of Floquet channels. The zero-order Hamiltonian in our perturbational approach is the adiabatic Hamiltonian where the atoms/molecules are exposed to a dc electric field rather than to ac-field. This is in the spirit of the first step in the Corkum three-step model. The second-order perturbation correction terms are obtained when i ℏ ω ∂/∂ τ serves as a perturbation and τ is a dimensionless variable. The second-order adiabatic perturbation scheme is found to be an excellent approach for calculating the ac-field Floquet solutions in our test case studies of a simple one-dimensional time-periodic model Hamiltonian. It is straightforward to implement the perturbation approach presented here for calculating atomic and molecular energy shifts (positions) due to the interaction with low-frequency ac-fields using high-level electronic structure methods. This is enabled since standard quantum chemistry packages allow the calculations of atomic and molecular energy shifts due to the interaction with dc-fields. In addition to the shift of the energy positions, the energy widths (inverse lifetimes) can be obtained at the same level of theory. These energy shifts are functions of the laser parameters (low frequency, intensity, and polarization).

Nonminimal couplings, gravitational waves, and torsion in Horndeski's theory

NASA Astrophysics Data System (ADS)

Barrientos, José; Cordonier-Tello, Fabrizio; Izaurieta, Fernando; Medina, Perla; Narbona, Daniela; Rodríguez, Eduardo; Valdivia, Omar

2017-10-01

The Horndeski Lagrangian brings together all possible interactions between gravity and a scalar field that yield second-order field equations in four-dimensional spacetime. As originally proposed, it only addresses phenomenology without torsion, which is a non-Riemannian feature of geometry. Since torsion can potentially affect interesting phenomena such as gravitational waves and early universe inflation, in this paper we allow torsion to exist and propagate within the Horndeski framework. To achieve this goal, we cast the Horndeski Lagrangian in Cartan's first-order formalism and introduce wave operators designed to act covariantly on p -form fields that carry Lorentz indices. We find that nonminimal couplings and second-order derivatives of the scalar field in the Lagrangian are indeed generic sources of torsion. Metric perturbations couple to the background torsion, and new torsional modes appear. These may be detected via gravitational waves but not through Yang-Mills gauge bosons.

Adsorption/electrosorption of catechol and resorcinol onto high area activated carbon cloth.

PubMed

Bayram, Edip; Hoda, Numan; Ayranci, Erol

2009-09-15

Removal of catechol and resorcinol from aqueous solutions by adsorption and electrosorption onto high area activated carbon cloth (ACC) was investigated. Kinetics of both adsorption and electrosorption were followed by in-situ UV-spectroscopic method and the data were treated according to pseudo-first-order, pseudo-second-order and intraparticle diffusion models. It was found that the adsorption and electrosorption of these compounds onto ACC follows pseudo-second-order model. pH changes during adsorption and electrosorption were followed and discussed with regard to the interaction between ACC and adsorbate molecules, utilizing the pH(pzc) value of ACC. An electrodesorption experiment was conducted to explore the possibility of regeneration of ACC. Adsorption isotherms were derived at 25 degrees C on the basis of batch analysis. The fits of experimental isotherm data to the well-known Freundlich, Langmuir and Tempkin models were examined.

Unusual pi-donating effects of pi-accepting substituents on the stabilities of benzylic cations: a theoretical study.

PubMed

Kim, Chang Kon; Han, In Suk; Ryu, Wang Sun; Lee, Hai Whang; Lee, Bon-Su; Kim, Chan Kyung

2006-02-23

The pi-donating effects of pi-accepting X-substituents in substituted benzylic cations, X-C(6)H(5)-CHR(+) where R = CF(3), H and OCH(3), and X = p-NH(2), p-OCH(3), p-CH(3), H, p-F, p-Cl, p-CHO, m-CN, p-CN, m-NO(2) or p-NO(2), have been studied theoretically by using isodesmic hydride transfer reactions at various levels of theory. It might be difficult to determine the pi-donating effects of pi-acceptors using the simple Hammett-type linear equation, because it is not sensitive enough to include small pi-donating effects. Therefore, this effect was estimated using the NBO deletion energy (DeltaE(D)) of the second-order charge-transfer interaction (DeltaE(ct)) between the pi-orbitals (or lone pair orbitals) of the X-substituent and the pi-orbitals of phenyl ring. The extents of pi-donating effects increased in the order X = p-NO(2) < p-CHO < p-CN < p-Cl for both neutral and cationic species, and these effects were found to be more important for para- than for meta-substituents. Moreover, this could represent a general trend for pi-donation by pi-acceptors. On the other hand, the effects of R-substituents on this pi-donating effect were found to be in the order R = OCH(3) < H congruent with CF(3), as predicted by natural resonance theory (NRT) analyses.

Manifestations of Dark matter and variation of the fundamental constants in atomic and astrophysical phenomena

NASA Astrophysics Data System (ADS)

Flambaum, Victor

2016-05-01

Low-mass boson dark matter particles produced after Big Bang form classical field and/or topological defects. In contrast to traditional dark matter searches, effects produced by interaction of an ordinary matter with this field and defects may be first power in the underlying interaction strength rather than the second or fourth power (which appears in a traditional search for the dark matter). This may give a huge advantage since the dark matter interaction constant is extremely small. Interaction between the density of the dark matter particles and ordinary matter produces both `slow' cosmological evolution and oscillating variations of the fundamental constants including the fine structure constant alpha and particle masses. Recent atomic dysprosium spectroscopy measurements and the primordial helium abundance data allowed us to improve on existing constraints on the quadratic interactions of the scalar dark matter with the photon, electron and light quarks by up to 15 orders of magnitude. Limits on the linear and quadratic interactions of the dark matter with W and Z bosons have been obtained for the first time. In addition to traditional methods to search for the variation of the fundamental constants (atomic clocks, quasar spectra, Big Bang Nucleosynthesis, etc) we discuss variations in phase shifts produced in laser/maser interferometers (such as giant LIGO, Virgo, GEO600 and TAMA300, and the table-top silicon cavity and sapphire interferometers), changes in pulsar rotational frequencies (which may have been observed already in pulsar glitches), non-gravitational lensing of cosmic radiation and the time-delay of pulsar signals. Other effects of dark matter and dark energy include apparent violation of the fundamental symmetries: oscillating or transient atomic electric dipole moments, precession of electron and nuclear spins about the direction of Earth's motion through an axion condensate, and axion-mediated spin-gravity couplings, violation of Lorentz symmetry and Einstein equivalence principle. Finally, we explore a possibility to explain the DAMA collaboration claim of dark matter detection by the dark matter scattering on electrons. We have shown that the electron relativistic effects increase the ionization differential cross section up to 3 orders of magnitude [9].

Efficient removal of cadmium using magnetic multiwalled carbon nanotube nanoadsorbents: equilibrium, kinetic, and thermodynamic study

NASA Astrophysics Data System (ADS)

Pashai Gatabi, Maliheh; Milani Moghaddam, Hossain; Ghorbani, Mohsen

2016-07-01

Adsorptive potential of maghemite decorated multiwalled carbon nanotubes (MWCNTs) for the removal of cadmium ions from aqueous solution was investigated. The magnetic nanoadsorbent was synthesized using a versatile and cost effective chemical route. Structural, magnetic and surface charge properties of the adsorbent were characterized using FTIR, XRD, TEM, VSM analysis and pHPZC determination. Batch adsorption experiments were performed under varied system parameters such as pH, contact time, initial cadmium concentration and temperature. Highest cadmium adsorption was obtained at pH 8.0 and contact time of 30 min. Adsorption behavior was kinetically studied using pseudo first-order, pseudo second-order, and Weber-Morris intra particle diffusion models among which data were mostly correlated to pseudo second-order model. Adsorbate-adsorbent interactions as a function of temperature was assessed by Langmuir, Freundlich, Dubinin-Radushkevich (D-R) and Temkin isotherm models from which Freundlich model had the highest consistency with the data. The adsorption capacity increased with increasing temperature and maximum Langmuir's adsorption capacity was found to be 78.81 mg g-1 at 298 K. Thermodynamic parameters and activation energy value suggest that the process of cadmium removal was spontaneous and physical in nature, which lead to fast kinetics and high regeneration capability of the nanoadsorbent. Results of this work are of great significance for environmental applications of magnetic MWCNTs as promising adsorbent for heavy metals removal from aqueous solutions.

Conventional Energy and Macronutrient Variables Distort the Accuracy of Children’s Dietary Reports: Illustrative Data from a Validation Study of Effect of Order Prompts

PubMed Central

Baxter, Suzanne Domel; Smith, Albert F.; Hardin, James W.; Nichols, Michele D.

2008-01-01

Objective Validation-study data are used to illustrate that conventional energy and macronutrient (protein, carbohydrate, fat) variables, which disregard accuracy of reported items and amounts, misrepresent reporting accuracy. Reporting-error-sensitive variables are proposed which classify reported items as matches or intrusions, and reported amounts as corresponding or overreported. Methods 58 girls and 63 boys were each observed eating school meals on 2 days separated by ≥4 weeks, and interviewed the morning after each observation day. One interview per child had forward-order (morning-to-evening) prompts; one had reverse-order prompts. Original food-item-level analyses found a sex-x-order prompt interaction for omission rates. Current analyses compared reference (observed) and reported information transformed to energy and macronutrients. Results Using conventional variables, reported amounts were less than reference amounts (ps<0.001; paired t-tests); report rates were higher for the first than second interview for energy, protein, and carbohydrate (ps≤0.049; mixed models). Using reporting-error-sensitive variables, correspondence rates were higher for girls with forward- but boys with reverse-order prompts (ps≤0.041; mixed models); inflation ratios were lower with reverse- than forward-order prompts for energy, carbohydrate, and fat (ps≤0.045; mixed models). Conclusions Conventional variables overestimated reporting accuracy and masked order prompt and sex effects. Reporting-error-sensitive variables are recommended when assessing accuracy for energy and macronutrients in validation studies. PMID:16959308

Toward optimized potential functions for protein-protein interactions in aqueous solutions: osmotic second virial coefficient calculations using the MARTINI coarse-grained force field

PubMed Central

Stark, Austin C.; Andrews, Casey T.

2013-01-01

Coarse-grained (CG) simulation methods are now widely used to model the structure and dynamics of large biomolecular systems. One important issue for using such methods – especially with regard to using them to model, for example, intracellular environments – is to demonstrate that they can reproduce experimental data on the thermodynamics of protein-protein interactions in aqueous solutions. To examine this issue, we describe here simulations performed using the popular coarse-grained MARTINI force field, aimed at computing the thermodynamics of lysozyme and chymotrypsinogen self-interactions in aqueous solution. Using molecular dynamics simulations to compute potentials of mean force between a pair of protein molecules, we show that the original parameterization of the MARTINI force field is likely to significantly overestimate the strength of protein-protein interactions to the extent that the computed osmotic second virial coefficients are orders of magnitude more negative than experimental estimates. We then show that a simple down-scaling of the van der Waals parameters that describe the interactions between protein pseudo-atoms can bring the simulated thermodynamics into much closer agreement with experiment. Overall, the work shows that it is feasible to test explicit-solvent CG force fields directly against thermodynamic data for proteins in aqueous solutions, and highlights the potential usefulness of osmotic second virial coefficient measurements for fully parameterizing such force fields. PMID:24223529

Toward optimized potential functions for protein-protein interactions in aqueous solutions: osmotic second virial coefficient calculations using the MARTINI coarse-grained force field.

PubMed

Stark, Austin C; Andrews, Casey T; Elcock, Adrian H

2013-09-10

Coarse-grained (CG) simulation methods are now widely used to model the structure and dynamics of large biomolecular systems. One important issue for using such methods - especially with regard to using them to model, for example, intracellular environments - is to demonstrate that they can reproduce experimental data on the thermodynamics of protein-protein interactions in aqueous solutions. To examine this issue, we describe here simulations performed using the popular coarse-grained MARTINI force field, aimed at computing the thermodynamics of lysozyme and chymotrypsinogen self-interactions in aqueous solution. Using molecular dynamics simulations to compute potentials of mean force between a pair of protein molecules, we show that the original parameterization of the MARTINI force field is likely to significantly overestimate the strength of protein-protein interactions to the extent that the computed osmotic second virial coefficients are orders of magnitude more negative than experimental estimates. We then show that a simple down-scaling of the van der Waals parameters that describe the interactions between protein pseudo-atoms can bring the simulated thermodynamics into much closer agreement with experiment. Overall, the work shows that it is feasible to test explicit-solvent CG force fields directly against thermodynamic data for proteins in aqueous solutions, and highlights the potential usefulness of osmotic second virial coefficient measurements for fully parameterizing such force fields.

Field-controllable second harmonic generation at a graphene oxide heterointerface

NASA Astrophysics Data System (ADS)

Fernandes, Gustavo E.; Kim, Jin Ho; Osgood, Richard, III; Xu, Jimmy

2018-03-01

We report on the voltage-dependent SHG signal obtained in a reduced-graphene oxide (rGO)/p-type Si heterointerface. A simple qualitative model considering the interaction between the heterointerface depletion region potential and the naturally occurring surface dipole layer on the rGO is introduced to account for the characteristics of the SHG signal, specifically, a minimum point at ≈ -3 V bias on the rGO side of the interface. This feature-rich system has the potential to provide field-controllable surface-dipole moments and second-order nonlinearities, which may find applications in tunable nonlinear photonic devices for realizing second-harmonic generation and optical-rectification.

Perturbation method for the second-order nonlinear effect of focused acoustic field around a scatterer in an ideal fluid.

PubMed

Liu, Gang; Jayathilake, Pahala Gedara; Khoo, Boo Cheong

2014-02-01

Two nonlinear models are proposed to investigate the focused acoustic waves that the nonlinear effects will be important inside the liquid around the scatterer. Firstly, the one dimensional solutions for the widely used Westervelt equation with different coordinates are obtained based on the perturbation method with the second order nonlinear terms. Then, by introducing the small parameter (Mach number), a dimensionless formulation and asymptotic perturbation expansion via the compressible potential flow theory is applied. This model permits the decoupling between the velocity potential and enthalpy to second order, with the first potential solutions satisfying the linear wave equation (Helmholtz equation), whereas the second order solutions are associated with the linear non-homogeneous equation. Based on the model, the local nonlinear effects of focused acoustic waves on certain volume are studied in which the findings may have important implications for bubble cavitation/initiation via focused ultrasound called HIFU (High Intensity Focused Ultrasound). The calculated results show that for the domain encompassing less than ten times the radius away from the center of the scatterer, the non-linear effect exerts a significant influence on the focused high intensity acoustic wave. Moreover, at the comparatively higher frequencies, for the model of spherical wave, a lower Mach number may result in stronger nonlinear effects. Copyright © 2013 Elsevier B.V. All rights reserved.

Second-order sliding mode control with experimental application.

PubMed

Eker, Ilyas

2010-07-01

In this article, a second-order sliding mode control (2-SMC) is proposed for second-order uncertain plants using equivalent control approach to improve the performance of control systems. A Proportional + Integral + Derivative (PID) sliding surface is used for the sliding mode. The sliding mode control law is derived using direct Lyapunov stability approach and asymptotic stability is proved theoretically. The performance of the closed-loop system is analysed through an experimental application to an electromechanical plant to show the feasibility and effectiveness of the proposed second-order sliding mode control and factors involved in the design. The second-order plant parameters are experimentally determined using input-output measured data. The results of the experimental application are presented to make a quantitative comparison with the traditional (first-order) sliding mode control (SMC) and PID control. It is demonstrated that the proposed 2-SMC system improves the performance of the closed-loop system with better tracking specifications in the case of external disturbances, better behavior of the output and faster convergence of the sliding surface while maintaining the stability. 2010 ISA. Published by Elsevier Ltd. All rights reserved.

Nonlinear estimation theory applied to orbit determination

NASA Technical Reports Server (NTRS)

Choe, C. Y.

1972-01-01

The development of an approximate nonlinear filter using the Martingale theory and appropriate smoothing properties is considered. Both the first order and the second order moments were estimated. The filter developed can be classified as a modified Gaussian second order filter. Its performance was evaluated in a simulated study of the problem of estimating the state of an interplanetary space vehicle during both a simulated Jupiter flyby and a simulated Jupiter orbiter mission. In addition to the modified Gaussian second order filter, the modified truncated second order filter was also evaluated in the simulated study. Results obtained with each of these filters were compared with numerical results obtained with the extended Kalman filter and the performance of each filter is determined by comparison with the actual estimation errors. The simulations were designed to determine the effects of the second order terms in the dynamic state relations, the observation state relations, and the Kalman gain compensation term. It is shown that the Kalman gain-compensated filter which includes only the Kalman gain compensation term is superior to all of the other filters.

Conservative second-order gravitational self-force on circular orbits and the effective one-body formalism

NASA Astrophysics Data System (ADS)

Bini, Donato; Damour, Thibault

2016-05-01

We consider Detweiler's redshift variable z for a nonspinning mass m1 in circular motion (with orbital frequency Ω ) around a nonspinning mass m2. We show how the combination of effective-one-body (EOB) theory with the first law of binary dynamics allows one to derive a simple, exact expression for the functional dependence of z on the (gauge-invariant) EOB gravitational potential u =(m1+m2)/R . We then use the recently obtained high-post-Newtonian(PN)-order knowledge of the main EOB radial potential A (u ;ν ) [where ν =m1m2/(m1+m2)2] to decompose the second-self-force-order contribution to the function z (m2Ω ,m1/m2) into a known part (which goes beyond the 4PN level in including the 5PN logarithmic term and the 5.5PN contribution) and an unknown one [depending on the yet unknown, 5PN, 6 PN ,… , contributions to the O (ν2) contribution to the EOB radial potential A (u ;ν )]. We apply our results to the second-self-force-order contribution to the frequency shift of the last stable orbit. We indicate the expected singular behaviors, near the lightring, of the second-self-force-order contributions to both the redshift and the EOB A potential. Our results should help both in extracting information of direct dynamical significance from ongoing second-self-force-order computations and in parametrizing their global strong-field behaviors. We also advocate computing second-self-force-order conservative quantities by iterating the time-symmetric Green-function in the background spacetime.

Superfluid-insulator transitions of two-species bosons in an optical lattice

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

Isacsson, A.; Department of Physics, Yale University, P.O. Box 208120, New Haven, Connecticut 06520-8120; Cha, M.-C.

2005-11-01

We consider the two-species bosonic Hubbard model with variable interspecies interaction and hopping strength in the grand canonical ensemble with a common chemical potential. We analyze the superfluid-insulator (SI) transition for the relevant parameter regimes and compute the ground state phase diagram in the vicinity of odd filling Mott states. We find that the superfluid-insulator transition occurs with (a) simultaneous onset of superfluidity of both species or (b) coexistence of Mott insulating state of one species and superfluidity of the other or, in the case of unit filling (c) complete depopulation of one species. The superfluid-insulator transition can be firstmore » order in a large region of the phase diagram. We develop a variational mean-field method which takes into account the effect of second order quantum fluctuations on the superfluid-insulator transition and corroborate the mean-field phase diagram using a quantum Monte Carlo study.« less

Optical increase of photo-integrated micro- and nano-periodic susceptibility lattices

NASA Astrophysics Data System (ADS)

Smirnov, Vitaly A.; Vostrikova, Liubov I.

2015-03-01

It is demonstrated that the nonlinear photo-integrated micro- and nano-periodic second-order susceptibility lattices with very small amplitudes which were preliminarily recorded using bi-chromatic powerful laser light in amorphous glass materials can be increased up to some orders of magnitude under the action of a simple coherent monochromatic radiation. The optical increase of the small lattices takes place independent of the polarization and direction of propagation of the optical amplifying radiation and is achieved at various wavelengths. The observed phenomenon is not be explained only by nonlinear wave interaction in medium and also may be related to the microscopic asymmetry processes of the optical transitions between local centers in an isotropic medium that leads to the appearance and growth of the all-optically induced small micro- and nano-periodic electrical charges separations inside the sample. Possible mechanisms that may be responsible for the observed effects in the studied phosphate glasses are discussed.

New generation adjuvants--from empiricism to rational design.

PubMed

O'Hagan, Derek T; Fox, Christopher B

2015-06-08

Adjuvants are an essential component of modern vaccine development. Despite many decades of development, only a few types of adjuvants are currently included in vaccines approved for human use. In order to better understand the reasons that development of some adjuvants succeeded while many others failed, we discuss some of the common attributes of successful first generation adjuvants. Next, we evaluate current trends in the development of second generation adjuvants, including the potential advantages of rationally designed synthetic immune potentiators appropriately formulated. Finally, we discuss desirable attributes of next generation adjuvants. Throughout, we emphasize that the importance of formulation and analytical characterization in all aspects of vaccine adjuvant development is often underappreciated. We highlight the formulation factors that must be evaluated in order to optimize interactions between vaccine antigens, immune potentiators, and particulate formulations, and the resulting effects on safety, biological activity, manufacturability, and stability. Copyright © 2015 Elsevier Ltd. All rights reserved.

SAS 2 observations of the earth albedo gamma radiation above 35 MeV

NASA Technical Reports Server (NTRS)

Thompson, D. J.; Simpson, G. A.; Ozel, M. E.

1981-01-01

The earth albedo gamma radiation above 35 MeV in the equatorial region is investigated using observations from the second Small Astronomy Satellite. The zenith angle distribution of the gamma radiation has a peak toward the horizon which is about an order of magnitude more intense than the radiation coming from the nadir, and nearly two orders of magnitude more intense than the gamma radiation from most parts of the sky. The gamma radiation originating from the western horizon is a factor of four more intense than the radiation from the eastern horizon and a factor of three more intense than that from the northern and southern directions. This reflects the geomagnetic effects on the incident cosmic rays whose interactions produce the albedo gamma rays. The variation of the upcoming gamma ray intensity with vertical cutoff rigidity is consistent with the empirical relationship found by Gur'yan et al. (1979).

The effects of atmospheric cloud radiative forcing on climate

NASA Technical Reports Server (NTRS)

Randall, David A.

1989-01-01

In order to isolate the effects of atmospheric cloud radiative forcing (ACRF) on climate, the general circulation of an ocean-covered earth called 'Seaworld' was simulated using the Colorado State University GCM. Most current climate models, however, do not include an interactive ocean. The key simplifications in 'Seaworld' are the fixed boundary temperature with no land points, the lack of mountains and the zonal uniformity of the boundary conditions. Two 90-day 'perpetual July' simulations were performed and analyzed the last sixty days of each. The first run included all the model's physical parameterizations, while the second omitted the effects of clouds in both the solar and terrestrial radiation parameterizations. Fixed and identical boundary temperatures were set for the two runs, and resulted in differences revealing the direct and indirect effects of the ACRF on the large-scale circulation and the parameterized hydrologic processes.

The Stark Effect on the Wave Function of Tritium in Relativistic Condition

NASA Astrophysics Data System (ADS)

Supriadi, B.; Prastowo, S. H. B.; Bahri, S.; Ridlo, Z. R.; Prihandono, T.

2018-03-01

Tritium Atom is one of the isotopes of Hydrogen that has two Neutrons in the nucleus and an electron that surrounds the nucleus. The Stark Effect is an effect of a shift or polarization of the atomic spectrum caused by the external electrostatic field. The interaction between the electrons and the external electric field can be reviewed using an approximation method of perturbation theory. The perturbation theory used is a time Independent non-degenerate perturbation and reviewed to second order to obtain correction of Tritium Atomic wave function. The condition that used in the system is a relativistic condition by reviewing the movement of electrons within the Atom. The effects of relativity also affect the correction of the wave function of Atom Tritium in the ground state. Tritium is radioactive material that is still relatively safe, and one of the applications of Tritium Atom is on the battery of betavoltaics (Nano Tritium Battery).

All-optical 40Gbit/s format conversion from NRZ to RZ based on SFG in a PPLN waveguide

NASA Astrophysics Data System (ADS)

Wang, Jian; Sun, Junqiang

2006-01-01

A novel all-optical 40Gbit/s NRZ-to-RZ data format conversion scheme based on sum-frequency generation (SFG) interaction in a periodically poled LiNbO 3 (PPLN) waveguide is presented for the first time, using a Mach-Zehnder interferometer (MZI). The conversion mechanism relies on the combination of attenuation and nonlinear phase shift Φ NL induced on the signal field. The performance of the conversion is numerically evaluated, with the result showing that it is more effective to yield Φ NL when appropriately phase mismatched for SFG process but Φ NL~0 when quasi-phase-matching (QPM). Compared with the cascaded second-order nonlinear interactions (SHG+DFG) with the influence of walk-off effect, a high conversion efficiency and good performance are achieved with peak power 500mw and width 2ps of the pump, which can be used in super high-speed situation (40Gbit/s and above). Finally, the inverse process of SFG and corresponding walk-off effect are analyzed and the optimum arrangement of power is proposed, showing that proper power, pump width, and waveguide length are necessary for achieving a satisfied conversion effect.

Axion as a Cold Dark Matter Candidate: Proof to Fully Nonlinear Order

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

Noh, Hyerim; Hwang, Jai-chan; Park, Chan-Gyung

2017-09-01

We present proof of the axion as a cold dark matter (CDM) candidate to the fully nonlinear order perturbations based on Einstein’s gravity. We consider the axion as a coherently oscillating massive classical scalar field without interaction. We present the fully nonlinear and exact, except for ignoring the transverse-tracefree tensor-type perturbation, hydrodynamic equations for an axion fluid in Einstein’s gravity. We show that the axion has the characteristic pressure and anisotropic stress; the latter starts to appear from the second-order perturbation. But these terms do not directly affect the hydrodynamic equations in our axion treatment. Instead, what behaves as themore » effective pressure term in relativistic hydrodynamic equations is the perturbed lapse function and the relativistic result coincides exactly with the one known in the previous non-relativistic studies. The effective pressure term leads to a Jeans scale that is of the solar-system scale for conventional axion mass. As the fully nonlinear and relativistic hydrodynamic equations for an axion fluid coincide exactly with the ones of a zero-pressure fluid in the super-Jeans scale, we have proved the CDM nature of such an axion in that scale.« less

Nonlinear Optical Spectroscopy of Two-Dimensional Materials

NASA Astrophysics Data System (ADS)

Cui, Qiannan

Nonlinear optical properties of two-dimensional (2D) materials, such as transition metal dichalcogenides (TMDs), graphene, black phosphorus, and so on, play a key role of understanding nanoscale light-matter interactions, as well as developing nanophotonics applications from solar cells to quantum computation. With ultrafast lasers, we experimentally study nonlinear optical properties of 2D materials. Employing transient absorption microscopy, we study several members of 2D materials, such as WSe2, TiS3 and ReS2. The dynamical saturable absorption process of 2D excitons is spatiotemporally resolved. Intrinsic parameters of these 2D materials, such as exciton lifetime, exciton diffusion coefficient, and exciton mobility, are effectively measured. Especially, in-plane anisotropy of transient absorption and diffusive transport is observed for 2D excitons in monolayer ReS2, demonstrating the in-plane degree of freedom. Furthermore, with quantum interference and control nanoscopy, we all-optically inject, detect and manipulate nanoscale ballistic charge currents in a ReS2 thin film. By tuning the phase difference between one photon absorption and two photon absorption transition paths, sub-picosecond timescale of ballistic currents is coherently controlled for the first time in TMDs. In addition, the spatial resolution is two-order of magnitude smaller than optical diffraction limit. The second-order optical nonlinearity of 2D monolayers is resolved by second harmonic generation (SHG) microscopy. We measure the second-order susceptibility of monolayer MoS 2. The angular dependence of SHG in monolayer MoS2 shows strong symmetry dependence on its crystal lattice structure. Hence, second harmonic generation microscopy can serve as a powerful tool to noninvasively determine the crystalline directions of 2D monolayers. The real and imaginary parts of third-order optical nonlinearity of 2D monolayers are resolved by third harmonic generation (THG) microscopy and two-photon transient absorption microscopy, respectively. With third harmonic generation microscopy, we observe strong and anisotropic THG in monolayer and multilayer ReS2. Comparing with 2D materials with hexagonal lattice, such as MoS2, the third-order susceptibility is higher by one order of magnitude in ReS2 with a distorted 1T structure. The in-plane anisotropy of THG is attributed to the lattice distortion in ReS2 after comparing with a symmetry analysis. With two-photon transient absorption microscopy, we observe a giant two-photon absorption coefficient of monolayer WS2.

Physics in Screening Environments

NASA Astrophysics Data System (ADS)

Certik, Ondrej

In the current study, we investigated atoms in screening environments like plasmas. It is common practice to extract physical data, such as temperature and electron densities, from plasma experiments. We present results that address inherent computational difficulties that arise when the screening approach is extended to include the interaction between the atomic electrons. We show that there may arise an ambiguity in the interpretation of physical properties, such as temperature and charge density, from experimental data due to the opposing effects of electron-nucleus screening and electron-electron screening. The focus of the work, however, is on the resolution of inherent computational challenges that appear in the computation of two-particle matrix elements. Those enter already at the Hartree-Fock level. Furthermore, as examples of post Hartree-Fock calculations, we show second-order Green's function results and many body perturbation theory results of second order. A self-contained derivation of all necessary equations has been included. The accuracy of the implementation of the method is established by comparing standard unscreened results for various atoms and molecules against literature for Hartree-Fock as well as Green's function and many body perturbation theory. The main results of the thesis are presented in the chapter called Screened Results, where the behavior of several atomic systems depending on electron-electron and electron-nucleus Debye screening was studied. The computer code that we have developed has been made available for anybody to use. Finally, we present and discuss results obtained for screened interactions. We also examine thoroughly the computational details of the calculations and particular implementations of the method.

Associations between Social Understanding, Sibling Relationship Quality, and Siblings' Conflict Strategies and Outcomes

ERIC Educational Resources Information Center

Recchia, Holly E.; Howe, Nina

2009-01-01

Sibling relationship quality and social understanding (second-order false belief, conflict interpretation, and narrative conflict perspective references) were examined as unique and interactive correlates of sibling conflict behavior in 62 dyads (older M age = 8.39 years and younger M age = 6.06 years). High-quality relationships were associated…

Model of quantum kinetics of spin-orbit coupled two-dimensional electron gas in the presence of strong electromagnetic field

NASA Astrophysics Data System (ADS)

Turkin, Yaroslav V.; Kuptsov, Pavel V.

2018-04-01

A quantum model of spin dynamics of spin-orbit coupled two-dimensional electron gas in the presence of strong high- frequency electromagnetic field is suggested. Interaction of electrons with optical phonons is taken into account in the second order of perturbation theory.

Effect of an atom on a quantum guided field in a weakly driven fiber-Bragg-grating cavity

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

Le Kien, Fam; Hakuta, K.

2010-02-15

We study the interaction of an atom with a quantum guided field in a weakly driven fiber-Bragg-grating (FBG) cavity. We present an effective Hamiltonian and derive the density-matrix equations for the combined atom-cavity system. We calculate the mean photon number, the second-order photon correlation function, and the atomic excited-state population. We show that due to the confinement of the guided cavity field in the fiber cross-section plane and in the space between the FBG mirrors, the presence of the atom in the FBG cavity can significantly affect the mean photon number and the photon statistics even though the cavity finessemore » is moderate, the cavity is long, and the probe field is weak.« less

Amphetamine modulates brain signal variability and working memory in younger and older adults.

PubMed

Garrett, Douglas D; Nagel, Irene E; Preuschhof, Claudia; Burzynska, Agnieszka Z; Marchner, Janina; Wiegert, Steffen; Jungehülsing, Gerhard J; Nyberg, Lars; Villringer, Arno; Li, Shu-Chen; Heekeren, Hauke R; Bäckman, Lars; Lindenberger, Ulman

2015-06-16

Better-performing younger adults typically express greater brain signal variability relative to older, poorer performers. Mechanisms for age and performance-graded differences in brain dynamics have, however, not yet been uncovered. Given the age-related decline of the dopamine (DA) system in normal cognitive aging, DA neuromodulation is one plausible mechanism. Hence, agents that boost systemic DA [such as d-amphetamine (AMPH)] may help to restore deficient signal variability levels. Furthermore, despite the standard practice of counterbalancing drug session order (AMPH first vs. placebo first), it remains understudied how AMPH may interact with practice effects, possibly influencing whether DA up-regulation is functional. We examined the effects of AMPH on functional-MRI-based blood oxygen level-dependent (BOLD) signal variability (SD(BOLD)) in younger and older adults during a working memory task (letter n-back). Older adults expressed lower brain signal variability at placebo, but met or exceeded young adult SD(BOLD) levels in the presence of AMPH. Drug session order greatly moderated change-change relations between AMPH-driven SD(BOLD) and reaction time means (RT(mean)) and SDs (RT(SD)). Older adults who received AMPH in the first session tended to improve in RT(mean) and RT(SD) when SD(BOLD) was boosted on AMPH, whereas younger and older adults who received AMPH in the second session showed either a performance improvement when SD(BOLD) decreased (for RT(mean)) or no effect at all (for RT(SD)). The present findings support the hypothesis that age differences in brain signal variability reflect aging-induced changes in dopaminergic neuromodulation. The observed interactions among AMPH, age, and session order highlight the state- and practice-dependent neurochemical basis of human brain dynamics.

Amphetamine modulates brain signal variability and working memory in younger and older adults

PubMed Central

Garrett, Douglas D.; Nagel, Irene E.; Preuschhof, Claudia; Burzynska, Agnieszka Z.; Marchner, Janina; Wiegert, Steffen; Jungehülsing, Gerhard J.; Nyberg, Lars; Villringer, Arno; Li, Shu-Chen; Heekeren, Hauke R.; Bäckman, Lars; Lindenberger, Ulman

2015-01-01

Better-performing younger adults typically express greater brain signal variability relative to older, poorer performers. Mechanisms for age and performance-graded differences in brain dynamics have, however, not yet been uncovered. Given the age-related decline of the dopamine (DA) system in normal cognitive aging, DA neuromodulation is one plausible mechanism. Hence, agents that boost systemic DA [such as d-amphetamine (AMPH)] may help to restore deficient signal variability levels. Furthermore, despite the standard practice of counterbalancing drug session order (AMPH first vs. placebo first), it remains understudied how AMPH may interact with practice effects, possibly influencing whether DA up-regulation is functional. We examined the effects of AMPH on functional-MRI–based blood oxygen level-dependent (BOLD) signal variability (SDBOLD) in younger and older adults during a working memory task (letter n-back). Older adults expressed lower brain signal variability at placebo, but met or exceeded young adult SDBOLD levels in the presence of AMPH. Drug session order greatly moderated change–change relations between AMPH-driven SDBOLD and reaction time means (RTmean) and SDs (RTSD). Older adults who received AMPH in the first session tended to improve in RTmean and RTSD when SDBOLD was boosted on AMPH, whereas younger and older adults who received AMPH in the second session showed either a performance improvement when SDBOLD decreased (for RTmean) or no effect at all (for RTSD). The present findings support the hypothesis that age differences in brain signal variability reflect aging-induced changes in dopaminergic neuromodulation. The observed interactions among AMPH, age, and session order highlight the state- and practice-dependent neurochemical basis of human brain dynamics. PMID:26034283

What One Hundred Years of Research Says about the Effects of Ability Grouping and Acceleration on K-12 Students' Academic Achievement: Findings of Two Second-Order Meta-Analyses

ERIC Educational Resources Information Center

Steenbergen-Hu, Saiying; Makel, Matthew C.; Olszewski-Kubilius, Paula

2016-01-01

Two second-order meta-analyses synthesized approximately 100 years of research on the effects of ability grouping and acceleration on K-12 students' academic achievement. Outcomes of 13 ability grouping meta-analyses showed that students benefited from within-class grouping (0.19 = g = 0.30), cross-grade subject grouping (g = 0.26), and special…

A Non-Local, Energy-Optimized Kernel: Recovering Second-Order Exchange and Beyond in Extended Systems

NASA Astrophysics Data System (ADS)

Bates, Jefferson; Laricchia, Savio; Ruzsinszky, Adrienn

The Random Phase Approximation (RPA) is quickly becoming a standard method beyond semi-local Density Functional Theory that naturally incorporates weak interactions and eliminates self-interaction error. RPA is not perfect, however, and suffers from self-correlation error as well as an incorrect description of short-ranged correlation typically leading to underbinding. To improve upon RPA we introduce a short-ranged, exchange-like kernel that is one-electron self-correlation free for one and two electron systems in the high-density limit. By tuning the one free parameter in our model to recover an exact limit of the homogeneous electron gas correlation energy we obtain a non-local, energy-optimized kernel that reduces the errors of RPA for both homogeneous and inhomogeneous solids. To reduce the computational cost of the standard kernel-corrected RPA, we also implement RPA renormalized perturbation theory for extended systems, and demonstrate its capability to describe the dominant correlation effects with a low-order expansion in both metallic and non-metallic systems. Furthermore we stress that for norm-conserving implementations the accuracy of RPA and beyond RPA structural properties compared to experiment is inherently limited by the choice of pseudopotential. Current affiliation: King's College London.

Dynamics of elastic systems

NASA Astrophysics Data System (ADS)

Sankovich, Vladimir

1998-12-01

The goal of this paper is to build a consistent physical theory of the dynamics of the bat-ball interaction. This requires creating realistic models for both the softball bat and the softball. Some of the features of these models are known phenomenologically, from experiments conducted in our laboratory, others will be introduced and computed from first principles here for the first time. Both interacting objects are treated from the viewpoint of the theory of elasticity, and it is shown how a computer can be used to accurately calculate all the relevant characteristics of batball collisions. It is shown also how the major elastic parameters of the material constituting the interior of a softball can be determined using the existing experimental data. These parameters, such as the Young's modulus, the Poisson ratio and the damping coefficient are vital for the accurate description of the ball's dynamics. We are demonstrating how the existing theories of the elastic behavior of solid bars and hollow shells can be augmented to simplify the resulting equations and make the subsequent computer analysis feasible. The standard system of fourth-order PDE's is reduced to a system of the second order, because of the inclusion of the usually ignored effects of the shear forces in the bat.