Modeling non-adiabatic photoexcited reaction dynamics in condensed phases

International Nuclear Information System (INIS)

Coker, D.F.

2003-01-01

Reactions of photoexcited molecules, ions, and radicals in condensed phase environments involve non-adiabatic dynamics over coupled electronic surfaces. We focus on how local environmental symmetries can effect non-adiabatic coupling between excited electronic states and thus influence, in a possibly controllable way, the outcome of photo-excited reactions. Semi-classical and mixed quantum-classical non-adiabatic molecular dynamics methods, together with semi-empirical excited state potentials are used to probe the dynamical mixing of electronic states in different environments from molecular clusters, to simple liquids and solids, and photo-excited reactions in complex reaction environments such as zeolites

An On-the-Fly Surface-Hopping Program JADE for Nonadiabatic Molecular Dynamics of Polyatomic Systems: Implementation and Applications.

Science.gov (United States)

Du, Likai; Lan, Zhenggang

2015-04-14

Nonadiabatic dynamics simulations have rapidly become an indispensable tool for understanding ultrafast photochemical processes in complex systems. Here, we present our recently developed on-the-fly nonadiabatic dynamics package, JADE, which allows researchers to perform nonadiabatic excited-state dynamics simulations of polyatomic systems at an all-atomic level. The nonadiabatic dynamics is based on Tully's surface-hopping approach. Currently, several electronic structure methods (CIS, TDHF, TDDFT(RPA/TDA), and ADC(2)) are supported, especially TDDFT, aiming at performing nonadiabatic dynamics on medium- to large-sized molecules. The JADE package has been interfaced with several quantum chemistry codes, including Turbomole, Gaussian, and Gamess (US). To consider environmental effects, the Langevin dynamics was introduced as an easy-to-use scheme into the standard surface-hopping dynamics. The JADE package is mainly written in Fortran for greater numerical performance and Python for flexible interface construction, with the intent of providing open-source, easy-to-use, well-modularized, and intuitive software in the field of simulations of photochemical and photophysical processes. To illustrate the possible applications of the JADE package, we present a few applications of excited-state dynamics for various polyatomic systems, such as the methaniminium cation, fullerene (C20), p-dimethylaminobenzonitrile (DMABN) and its primary amino derivative aminobenzonitrile (ABN), and 10-hydroxybenzo[h]quinoline (10-HBQ).

Enhanced Nonadiabaticity in Vortex Cores due to the Emergent Hall Effect

KAUST Repository

Bisig, André

2017-01-04

We present a combined theoretical and experimental study, investigating the origin of the enhanced nonadiabaticity of magnetic vortex cores. Scanning transmission x-ray microscopy is used to image the vortex core gyration dynamically to measure the nonadiabaticity with high precision, including a high confidence upper bound. We show theoretically, that the large nonadiabaticity parameter observed experimentally can be explained by the presence of local spin currents arising from a texture induced emergent Hall effect. This study demonstrates that the magnetic damping α and nonadiabaticity parameter β are very sensitive to the topology of the magnetic textures, resulting in an enhanced ratio (β/α>1) in magnetic vortex cores or Skyrmions.

Enhanced Nonadiabaticity in Vortex Cores due to the Emergent Hall Effect

KAUST Repository

Bisig, André ; Akosa, Collins Ashu; Moon, Jung-Hwan; Rhensius, Jan; Moutafis, Christoforos; von Bieren, Arndt; Heidler, Jakoba; Kiliani, Gillian; Kammerer, Matthias; Curcic, Michael; Weigand, Markus; Tyliszczak, Tolek; Van Waeyenberge, Bartel; Stoll, Hermann; Schü tz, Gisela; Lee, Kyung-Jin; Manchon, Aurelien; Klä ui, Mathias

2017-01-01

We present a combined theoretical and experimental study, investigating the origin of the enhanced nonadiabaticity of magnetic vortex cores. Scanning transmission x-ray microscopy is used to image the vortex core gyration dynamically to measure the nonadiabaticity with high precision, including a high confidence upper bound. We show theoretically, that the large nonadiabaticity parameter observed experimentally can be explained by the presence of local spin currents arising from a texture induced emergent Hall effect. This study demonstrates that the magnetic damping α and nonadiabaticity parameter β are very sensitive to the topology of the magnetic textures, resulting in an enhanced ratio (β/α>1) in magnetic vortex cores or Skyrmions.

Nonadiabatic holonomic quantum computation using Rydberg blockade

Science.gov (United States)

Kang, Yi-Hao; Chen, Ye-Hong; Shi, Zhi-Cheng; Huang, Bi-Hua; Song, Jie; Xia, Yan

2018-04-01

In this paper, we propose a scheme for realizing nonadiabatic holonomic computation assisted by two atoms and the shortcuts to adiabaticity (STA). The blockade effect induced by strong Rydberg-mediated interaction between two Rydberg atoms provides us the possibility to simplify the dynamics of the system, and the STA helps us design pulses for implementing the holonomic computation with high fidelity. Numerical simulations show the scheme is noise immune and decoherence resistant. Therefore, the current scheme may provide some useful perspectives for realizing nonadiabatic holonomic computation.

Recent Advances and Perspectives on Nonadiabatic Mixed Quantum-Classical Dynamics.

Science.gov (United States)

Crespo-Otero, Rachel; Barbatti, Mario

2018-05-16

Nonadiabatic mixed quantum-classical (NA-MQC) dynamics methods form a class of computational theoretical approaches in quantum chemistry tailored to investigate the time evolution of nonadiabatic phenomena in molecules and supramolecular assemblies. NA-MQC is characterized by a partition of the molecular system into two subsystems: one to be treated quantum mechanically (usually but not restricted to electrons) and another to be dealt with classically (nuclei). The two subsystems are connected through nonadiabatic couplings terms to enforce self-consistency. A local approximation underlies the classical subsystem, implying that direct dynamics can be simulated, without needing precomputed potential energy surfaces. The NA-MQC split allows reducing computational costs, enabling the treatment of realistic molecular systems in diverse fields. Starting from the three most well-established methods-mean-field Ehrenfest, trajectory surface hopping, and multiple spawning-this review focuses on the NA-MQC dynamics methods and programs developed in the last 10 years. It stresses the relations between approaches and their domains of application. The electronic structure methods most commonly used together with NA-MQC dynamics are reviewed as well. The accuracy and precision of NA-MQC simulations are critically discussed, and general guidelines to choose an adequate method for each application are delivered.

Nonadiabatic optical transitions as a turn-on switch for pulse shaping

International Nuclear Information System (INIS)

Hashmi, F. A.; Bouchene, M. A.

2010-01-01

A strong nonresonant, asymmetric ultrashort pulse drives an atomic transition and causes a complete population inversion because of a sudden nonadiabatic jump. This jump is probed in real time by propagating a weak ultrashort pulse in the system which is resonant on an adjacent transition. The probe at the exit of the medium presents an oscillatory structure with the nonadiabatic jump marked in time by the onset of oscillations. The nonadiabatic jump thus acts as a 'turn-on' switch for the shaping of the probe.

Nonadiabatic effect on the quantum heat flux control.

Science.gov (United States)

Uchiyama, Chikako

2014-05-01

We provide a general formula of quantum transfer that includes the nonadiabatic effect under periodic environmental modulation by using full counting statistics in Hilbert-Schmidt space. Applying the formula to an anharmonic junction model that interacts with two bosonic environments within the Markovian approximation, we find that the quantum transfer is divided into the adiabatic (dynamical and geometrical phases) and nonadiabatic contributions. This extension shows the dependence of quantum transfer on the initial condition of the anharmonic junction just before the modulation, as well as the characteristic environmental parameters such as interaction strength and cut-off frequency of spectral density. We show that the nonadiabatic contribution represents the reminiscent effect of past modulation including the transition from the initial condition of the anharmonic junction to a steady state determined by the very beginning of the modulation. This enables us to tune the frequency range of modulation, whereby we can obtain the quantum flux corresponding to the geometrical phase by setting the initial condition of the anharmonic junction.

Nonequilibrium Green's function theory for nonadiabatic effects in quantum electron transport

Science.gov (United States)

Kershaw, Vincent F.; Kosov, Daniel S.

2017-12-01

We develop nonequilibrium Green's function-based transport theory, which includes effects of nonadiabatic nuclear motion in the calculation of the electric current in molecular junctions. Our approach is based on the separation of slow and fast time scales in the equations of motion for Green's functions by means of the Wigner representation. Time derivatives with respect to central time serve as a small parameter in the perturbative expansion enabling the computation of nonadiabatic corrections to molecular Green's functions. Consequently, we produce a series of analytic expressions for non-adiabatic electronic Green's functions (up to the second order in the central time derivatives), which depend not solely on the instantaneous molecular geometry but likewise on nuclear velocities and accelerations. An extended formula for electric current is derived which accounts for the non-adiabatic corrections. This theory is concisely illustrated by the calculations on a model molecular junction.

Approximations to the non-adiabatic particle response in toroidal geometry

International Nuclear Information System (INIS)

Schep, T.J.; Braams, B.J.

1981-08-01

The non-adiabatic part of the particle response to low-frequency electromagnetic modes with long parallel wavelengths is discussed. Analytic approximations to the kernels of the integrals that relate the amplitudes of the perturbed potentials to the non-adiabatic part of the perturbed density in an axisymmetric toroidal configuration are presented and the results are compared with numerical calculations. It is shown that both in the plane slab and in toroidal geometry the kernel contains a logarithmic singularity. This singularity is associated with particles with vanishing parallel velocity so that, in toroidal geometry, it is related with the behaviour of trapped particles near their turning points. In contrast to the plane slab, in toroidal geometry this logarithmic singularity is mainly real and associated with non-resonant particles. Apart from this logarithmic term, the kernel contains a complex regular part arising from resonant as well as from non-resonant particles. The analytic approximations that will be presented make the dispersion relation of drift-type modes in toroidal geometry amenable to analytic as well as to simpler numerical calculation of the growth rate and of the spatial mode structure

Classical analog for electronic degrees of freedom in nonadiabatic collision processes

International Nuclear Information System (INIS)

Meyer, H.; Miller, W.H.

1979-01-01

It is shown how a formally exact classical analog can be defined for a finite dimensional (in Hilbert space) quantum mechanical system. This approach is then used to obtain a classical model for the electronic degrees of freedom in a molecular collision system, and the combination of this with the usual classical description of the heavy particle (i.e., nuclear) motion provides a completely classical model for the electronic and heavy particle degrees of freedom. The resulting equations of motion are shown to be equivalent to describing the electronic degrees of freedom by the time-dependent Schroedinger equation, the time dependence arising from the classical motion of the nuclei, the trajectory of which is determined by the quantum mechanical average (i.e., Ehrenfest) force on the nuclei. Quantizing the system via classical S-matrix theory is shown to provide a dynamically consistent description of nonadiabatic collision processes; i.e., different electronic transitions have different heavy particle trajectories and, for example, the total energy of the electronic and heavy particle degrees of freedom is conserved. Application of this classical model for the electronic degrees of freedom (plus classical S-matrix theory) to the two-state model problem shows that the approach provides a good description of the electronic dynamics

Ideal quantum gas in an expanding cavity: nature of nonadiabatic force.

Science.gov (United States)

Nakamura, K; Avazbaev, S K; Sobirov, Z A; Matrasulov, D U; Monnai, T

2011-04-01

We consider a quantum gas of noninteracting particles confined in the expanding cavity and investigate the nature of the nonadiabatic force which is generated from the gas and acts on the cavity wall. First, with use of the time-dependent canonical transformation, which transforms the expanding cavity to the nonexpanding one, we can define the force operator. Second, applying the perturbative theory, which works when the cavity wall begins to move at time origin, we find that the nonadiabatic force is quadratic in the wall velocity and thereby does not break the time-reversal symmetry, in contrast with general belief. Finally, using an assembly of the transitionless quantum states, we obtain the nonadiabatic force exactly. The exact result justifies the validity of both the definition of the force operator and the issue of the perturbative theory. The mysterious mechanism of nonadiabatic transition with the use of transitionless quantum states is also explained. The study is done for both cases of the hard- and soft-wall confinement with the time-dependent confining length. ©2011 American Physical Society

The nonadiabatic deactivation paths of pyrrole

International Nuclear Information System (INIS)

Barbatti, Mario; Vazdar, Mario; Aquino, Adelia J. A.; Eckert-Maksic, Mirjana; Lischka, Hans

2006-01-01

Multireference configuration interaction (MRCI) calculations have been performed for pyrrole with the aim of providing an explanation for the experimentally observed photochemical deactivation processes. Potential energy curves and minima on the crossing seam were determined using the analytic MRCI gradient and nonadiabatic coupling features of the COLUMBUS program system. A new deactivation mechanism based on an out-of-plane ring deformation is presented. This mechanism directly couples the charge transfer 1 ππ* and ground states. It may be responsible for more than 50% of the observed photofragments of ππ*-excited pyrrole. The ring deformation mechanism should act complementary to the previously proposed NH-stretching mechanism, thus offering a more complete interpretation of the pyrrole photodynamics

Nonadiabatic dynamics with intersystem crossings: A time-dependent density functional theory implementation

Energy Technology Data Exchange (ETDEWEB)

Franco de Carvalho, F. [Centre Européen de Calcul Atomique et Moléculaire, Ecole Polytechnique Fédérale de Lausanne, Lausanne (Switzerland); Tavernelli, I. [IBM Research GmbH, Zurich Research Laboratory, 8803 Ruschlikon (Switzerland)

2015-12-14

In this work, we derive a method to perform trajectory-based nonadiabatic dynamics that is able to describe both nonadiabatic transitions and intersystem crossing events (transitions between states of different spin-multiplicity) at the same level of theory, namely, time-dependent density functional theory (TDDFT). To this end, we combined our previously developed TDDFT-based trajectory surface hopping scheme with an accurate and efficient algorithm for the calculation of the spin-orbit coupling (SOC) matrix elements. More specifically, we designed two algorithms for the calculation of intersystem crossing transitions, one based on an extended Tully’s surface hopping scheme including SOC and the second based on a Landau-Zener approximation applied to the spin sector of the electronic Hilbert space. This development allows for the design of an efficient on-the-fly nonadiabatic approach that can handle, on an equal footing, nonadiabatic and intersystem crossing transitions. The method is applied to the study of the photophysics of sulfur dioxide (SO{sub 2}) in gas and liquid phases.

Non-Adiabatic Molecular Dynamics Methods for Materials Discovery

Energy Technology Data Exchange (ETDEWEB)

Furche, Filipp [Univ. of California, Irvine, CA (United States); Parker, Shane M. [Univ. of California, Irvine, CA (United States); Muuronen, Mikko J. [Univ. of California, Irvine, CA (United States); Roy, Saswata [Univ. of California, Irvine, CA (United States)

2017-04-04

The flow of radiative energy in light-driven materials such as photosensitizer dyes or photocatalysts is governed by non-adiabatic transitions between electronic states and cannot be described within the Born-Oppenheimer approximation commonly used in electronic structure theory. The non-adiabatic molecular dynamics (NAMD) methods based on Tully surface hopping and time-dependent density functional theory developed in this project have greatly extended the range of molecular materials that can be tackled by NAMD simulations. New algorithms to compute molecular excited state and response properties efficiently were developed. Fundamental limitations of common non-linear response methods were discovered and characterized. Methods for accurate computations of vibronic spectra of materials such as black absorbers were developed and applied. It was shown that open-shell TDDFT methods capture bond breaking in NAMD simulations, a longstanding challenge for single-reference molecular dynamics simulations. The methods developed in this project were applied to study the photodissociation of acetaldehyde and revealed that non-adiabatic effects are experimentally observable in fragment kinetic energy distributions. Finally, the project enabled the first detailed NAMD simulations of photocatalytic water oxidation by titania nanoclusters, uncovering the mechanism of this fundamentally important reaction for fuel generation and storage.

Intrinsic nonadiabatic topological torque in magnetic skyrmions and vortices

KAUST Repository

Akosa, Collins Ashu; Ndiaye, Papa Birame; Manchon, Aurelien

2017-01-01

We propose that topological spin currents flowing in topologically nontrivial magnetic textures, such as magnetic skyrmions and vortices, produce an intrinsic nonadiabatic torque of the form Tt∼[(∂xm×∂ym)·m]∂ym. We show that this torque, which is absent in one-dimensional domain walls and/or nontopological textures, is responsible for the enhanced nonadiabaticity parameter observed in magnetic vortices compared to one-dimensional textures. The impact of this torque on the motion of magnetic skyrmions is expected to be crucial, especially to determine their robustness against defects and pinning centers.

Intrinsic nonadiabatic topological torque in magnetic skyrmions and vortices

KAUST Repository

Akosa, Collins Ashu

2017-03-01

We propose that topological spin currents flowing in topologically nontrivial magnetic textures, such as magnetic skyrmions and vortices, produce an intrinsic nonadiabatic torque of the form Tt∼[(∂xm×∂ym)·m]∂ym. We show that this torque, which is absent in one-dimensional domain walls and/or nontopological textures, is responsible for the enhanced nonadiabaticity parameter observed in magnetic vortices compared to one-dimensional textures. The impact of this torque on the motion of magnetic skyrmions is expected to be crucial, especially to determine their robustness against defects and pinning centers.

Nuclear quantum effects on the nonadiabatic decay mechanism of an excited hydrated electron

Science.gov (United States)

Borgis, Daniel; Rossky, Peter J.; Turi, László

2007-11-01

We present a kinetic analysis of the nonadiabatic decay mechanism of an excited state hydrated electron to the ground state. The theoretical treatment is based on a quantized, gap dependent golden rule rate constant formula which describes the nonadiabatic transition rate between two quantum states. The rate formula is expressed in terms of quantum time correlation functions of the energy gap and of the nonadiabatic coupling. These gap dependent quantities are evaluated from three different sets of mixed quantum-classical molecular dynamics simulations of a hydrated electron equilibrated (a) in its ground state, (b) in its first excited state, and (c) on a hypothetical mixed potential energy surface which is the average of the ground and the first excited electronic states. The quantized, gap dependent rate results are applied in a phenomenological kinetic equation which provides the survival probability function of the excited state electron. Although the lifetime of the equilibrated excited state electron is computed to be very short (well under 100fs), the survival probability function for the nonequilibrium process in pump-probe experiments yields an effective excited state lifetime of around 300fs, a value that is consistent with the findings of several experimental groups and previous theoretical estimates.

1ST-ORDER NONADIABATIC COUPLING MATRIX-ELEMENTS FROM MULTICONFIGURATIONAL SELF-CONSISTENT-FIELD RESPONSE THEORY

DEFF Research Database (Denmark)

Bak, Keld L.; Jørgensen, Poul; Jensen, H.J.A.

1992-01-01

A new scheme for obtaining first-order nonadiabatic coupling matrix elements (FO-NACME) for multiconfigurational self-consistent-field (MCSCF) wave functions is presented. The FO-NACME are evaluated from residues of linear response functions. The residues involve the geometrical response of a ref......A new scheme for obtaining first-order nonadiabatic coupling matrix elements (FO-NACME) for multiconfigurational self-consistent-field (MCSCF) wave functions is presented. The FO-NACME are evaluated from residues of linear response functions. The residues involve the geometrical response...... to the full configuration interaction limit. Comparisons are made with state-averaged MCSCF results for MgH2 and finite-difference configuration interaction by perturbation with multiconfigurational zeroth-order wave function reflected by interactive process (CIPSI) results for BH....

Prediction of electronically nonadiabatic decomposition mechanisms of isolated gas phase nitrogen-rich energetic salt: Guanidium-triazolate

Energy Technology Data Exchange (ETDEWEB)

Ghosh, Jayanta; Bhattacharya, Atanu, E-mail: atanub@ipc.iisc.ernet.in

2016-01-13

Highlights: • Decomposition mechanisms of model energetic salt, guanidium triazolate, are explored. • Decomposition pathways are electronically nonadiabatic. • CASPT2, CASMP2 and CASSCF methodologies are employed. • N{sub 2} and NH{sub 3} are predicted to be the most possible initial decomposition products. - Abstract: Electronically nonadiabatic decomposition pathways of guanidium triazolate are explored theoretically. Nonadiabatically coupled potential energy surfaces are explored at the complete active space self-consistent field (CASSCF) level of theory. For better estimation of energies complete active space second order perturbation theories (CASPT2 and CASMP2) are also employed. Density functional theory (DFT) with B3LYP functional and MP2 level of theory are used to explore subsequent ground state decomposition pathways. In comparison with all possible stable decomposition products (such as, N{sub 2}, NH{sub 3}, HNC, HCN, NH{sub 2}CN and CH{sub 3}NC), only NH{sub 3} (with NH{sub 2}CN) and N{sub 2} are predicted to be energetically most accessible initial decomposition products. Furthermore, different conical intersections between the S{sub 1} and S{sub 0} surfaces, which are computed at the CASSCF(14,10)/6-31G(d) level of theory, are found to play an essential role in the excited state deactivation process of guanidium triazolate. This is the first report on the electronically nonadiabatic decomposition mechanisms of isolated guanidium triazolate salt.

Vibrational nonadiabaticity and tunneling effects in transition state theory

International Nuclear Information System (INIS)

Marcus, R.A.

1979-01-01

The usual quantum mechanical derivation of transition state theory is a statistical one (a quasi-equilibrium is assumed) or dynamical. The typical dynamical one defines a set of internal states and assumes vibrational adiabaticity. Effects of nonadiabaticity before and after the transition state are included in the present derivation, assuming a classical treatment of the reaction coordinate. The relation to a dynamical derivation of classical mechanical transition state theory is described, and tunneling effects are considered

Nonadiabatic effects in C-Br bond scission in the photodissociation of bromoacetyl chloride

International Nuclear Information System (INIS)

Valero, Rosendo; Truhlar, Donald G.

2006-01-01

Bromoacetyl chloride photodissociation has been interpreted as a paradigmatic example of a process in which nonadiabatic effects play a major role. In molecular beam experiments by Butler and co-workers [J. Chem. Phys. 95, 3848 (1991); J. Chem. Phys. 97, 355 (1992)], BrCH 2 C(O)Cl was prepared in its ground electronic state (S 0 ) and excited with a laser at 248 nm to its first excited singlet state (S 1 ). The two main ensuing photoreactions are the ruptures of the C-Cl bond and of the C-Br bond. A nonadiabatic model was proposed in which the C-Br scission is strongly suppressed due to nonadiabatic recrossing at the barrier formed by the avoided crossing between the S 1 and S 2 states. Recent reduced-dimensional dynamical studies lend support to this model. However, another interpretation that has been given for the experimental results is that the reduced probability of C-Br scission is a consequence of incomplete intramolecular energy redistribution. To provide further insight into this problem, we have studied the energetically lowest six singlet electronic states of bromoacetyl chloride by using an ab initio multiconfigurational perturbative electronic structure method. Stationary points (minima and saddle points) and minimum energy paths have been characterized on the S 0 and S 1 potential energy surfaces. The fourfold way diabatization method has been applied to transform five adiabatic excited electronic states to a diabatic representation. The diabatic potential energy matrix of the first five excited singlet states has been constructed along several cuts of the potential energy hypersurfaces. The thermochemistry of the photodissociation reactions and a comparison with experimental translational energy distributions strongly suggest that nonadiabatic effects dominate the C-Br scission, but that the reaction proceeds along the energetically allowed diabatic pathway to excited-state products instead of being nonadiabatically suppressed. This conclusion is

Quantum chaos induced by nonadiabatic coupling in wave-packet dynamics

International Nuclear Information System (INIS)

Higuchi, Hisashi; Takatsuka, Kazuo

2002-01-01

The effect of nonadiabatic coupling due to breakdown of the Born-Oppenheimer approximation on chaos is investigated. A couple of measures (indicators) that detect the extent of chaos in wave-packet dynamics on coupled potential functions are devised. Using them, we show that chaos is indeed induced by a nonadiabatic coupling in individual time-dependent wave-packet dynamics. This chaos is genuinely of quantum nature, since it arises from bifurcation and merging of a wave packet at the quasicrossing region of two coupled potential functions

Matching-pursuit/split-operator Fourier-transform simulations of nonadiabatic quantum dynamics

Science.gov (United States)

Wu, Yinghua; Herman, Michael F.; Batista, Victor S.

2005-03-01

A rigorous and practical approach for simulations of nonadiabatic quantum dynamics is introduced. The algorithm involves a natural extension of the matching-pursuit/split-operator Fourier-transform (MP/SOFT) method [Y. Wu and V. S. Batista, J. Chem. Phys. 121, 1676 (2004)] recently developed for simulations of adiabatic quantum dynamics in multidimensional systems. The MP/SOFT propagation scheme, extended to nonadiabatic dynamics, recursively applies the time-evolution operator as defined by the standard perturbation expansion to first-, or second-order, accuracy. The expansion is implemented in dynamically adaptive coherent-state representations, generated by an approach that combines the matching-pursuit algorithm with a gradient-based optimization method. The accuracy and efficiency of the resulting propagation method are demonstrated as applied to the canonical model systems introduced by Tully for testing simulations of dual curve-crossing nonadiabatic dynamics.

Nonadiabatic three-neutrino oscillations in matter

International Nuclear Information System (INIS)

DOlivo, J.C.; Oteo, J.A.

1996-01-01

Oscillations of three neutrinos in matter are analyzed by using the Magnus expansion for the time-evolution operator. We derive a simple expression for the electron-neutrino survival probability which is applied to the examination of the effect of a third neutrino on the nonadiabatic flavor transformations. copyright 1996 The American Physical Society

Semiclassical Monte Carlo: A first principles approach to non-adiabatic molecular dynamics

International Nuclear Information System (INIS)

White, Alexander J.; Gorshkov, Vyacheslav N.; Wang, Ruixi; Tretiak, Sergei; Mozyrsky, Dmitry

2014-01-01

Modeling the dynamics of photophysical and (photo)chemical reactions in extended molecular systems is a new frontier for quantum chemistry. Many dynamical phenomena, such as intersystem crossing, non-radiative relaxation, and charge and energy transfer, require a non-adiabatic description which incorporate transitions between electronic states. Additionally, these dynamics are often highly sensitive to quantum coherences and interference effects. Several methods exist to simulate non-adiabatic dynamics; however, they are typically either too expensive to be applied to large molecular systems (10's-100's of atoms), or they are based on ad hoc schemes which may include severe approximations due to inconsistencies in classical and quantum mechanics. We present, in detail, an algorithm based on Monte Carlo sampling of the semiclassical time-dependent wavefunction that involves running simple surface hopping dynamics, followed by a post-processing step which adds little cost. The method requires only a few quantities from quantum chemistry calculations, can systematically be improved, and provides excellent agreement with exact quantum mechanical results. Here we show excellent agreement with exact solutions for scattering results of standard test problems. Additionally, we find that convergence of the wavefunction is controlled by complex valued phase factors, the size of the non-adiabatic coupling region, and the choice of sampling function. These results help in determining the range of applicability of the method, and provide a starting point for further improvement

Nonadiabatic ab initio molecular dynamics of photoisomerization reaction between 1,3-cyclohexadiene and 1,3,5-cis-hexatriene

International Nuclear Information System (INIS)

Ohta, Ayumi; Kobayashi, Osamu; Danielache, Sebastian O.; Nanbu, Shinkoh

2015-01-01

Highlights: • The photoisomerization between cyclohexadiene and hexatriene was simulated. • Nonadiabatic ab initio MD simulations were employed to elucidate the mechanism. • Each excitations to S_1 and S_2 were simulated using full-dimensional model. • Specific molecular motions at CoIns and molecular vibrations on S_1 PES were found. • The one-sided product branching ratio was obtained at the photoexcitation to S_2. - Abstract: The photoisomerization process between 1,3-cyclohexadiene (CHD) and 1,3,5-cis-hexatriene (HT) has been studied by nonadiabatic ab initio molecular dynamics based on trajectory surface-hopping approach with a full-dimensional reaction model. The quantum chemical calculations were treated at MS-MR-CASPT2 level for 8 electrons in 8 orbitals with the cc-pVDZ basis set. The Zhu–Nakamura formula was employed to evaluate nonadiabatic transition probabilities. S_1 and S_2 states were included in the photoisomerization dynamics. Lifetimes and CHD:HT branching ratios were computationally estimated on the basis of statistical analysis of multiple executed trajectories. The analysis of trajectories suggested that the nonadiabatic transitions at the S_0/S_1 and S_1/S_2 conical intersections (CoIn) are correlated to the Kekulé-type vibration and the C3–C4–C5 bending motion, respectively. The one-sided branching ratio was obtained by excitations to the S_2 state; 70:30. The critical branching process was found to be dominated by the location of CoIn in potential energy hypersurface of the excited state.

Scattering of a proton with the Li{sub 4} cluster: Non-adiabatic molecular dynamics description based on time-dependent density-functional theory

Energy Technology Data Exchange (ETDEWEB)

Castro, A., E-mail: acastro@bifi.es [Institute for Biocomputation and Physics of Complex Systems (BIFI) and Zaragoza Scientific Center for Advanced Modelling (ZCAM), University of Zaragoza, 50018 Zaragoza (Spain); Isla, M. [Departamento de Fisica Teorica, Atomica y Optica, Universidad de Valladolid, 47005 Valladolid (Spain); Martinez, Jose I. [Departamento de Fisica Teorica de la Materia Condensada, Universidad Autonoma de Madrid, ES-28049 Madrid (Spain); Alonso, J.A. [Departamento de Fisica Teorica, Atomica y Optica, Universidad de Valladolid, 47005 Valladolid (Spain)

2012-05-03

Graphical abstract: Two trajectories for the collision of a proton with the Lithium tetramer. On the left, the proton is scattered away, and a Li{sub 2} molecule plus two isolated Lithium atoms result. On the right, the proton is captured and a LiH molecule is created. Highlights: Black-Right-Pointing-Pointer Scattering of a proton with Lithium clusters described from first principles. Black-Right-Pointing-Pointer Description based on non-adiabatic molecular dynamics. Black-Right-Pointing-Pointer The electronic structure is described with time-dependent density-functional theory. Black-Right-Pointing-Pointer The method allows to discern reaction channels depending on initial parameters. - Abstract: We have employed non-adiabatic molecular dynamics based on time-dependent density-functional theory to characterize the scattering behavior of a proton with the Li{sub 4} cluster. This technique assumes a classical approximation for the nuclei, effectively coupled to the quantum electronic system. This time-dependent theoretical framework accounts, by construction, for possible charge transfer and ionization processes, as well as electronic excitations, which may play a role in the non-adiabatic regime. We have varied the incidence angles in order to analyze the possible reaction patterns. The initial proton kinetic energy of 10 eV is sufficiently high to induce non-adiabatic effects. For all the incidence angles considered the proton is scattered away, except in one interesting case in which one of the Lithium atoms captures it, forming a LiH molecule. This theoretical formalism proves to be a powerful, effective and predictive tool for the analysis of non-adiabatic processes at the nanoscale.

Multiple coupled landscapes and non-adiabatic dynamics with applications to self-activating genes.

Science.gov (United States)

Chen, Cong; Zhang, Kun; Feng, Haidong; Sasai, Masaki; Wang, Jin

2015-11-21

Many physical, chemical and biochemical systems (e.g. electronic dynamics and gene regulatory networks) are governed by continuous stochastic processes (e.g. electron dynamics on a particular electronic energy surface and protein (gene product) synthesis) coupled with discrete processes (e.g. hopping among different electronic energy surfaces and on and off switching of genes). One can also think of the underlying dynamics as the continuous motion on a particular landscape and discrete hoppings among different landscapes. The main difference of such systems from the intra-landscape dynamics alone is the emergence of the timescale involved in transitions among different landscapes in addition to the timescale involved in a particular landscape. The adiabatic limit when inter-landscape hoppings are fast compared to continuous intra-landscape dynamics has been studied both analytically and numerically, but the analytical treatment of the non-adiabatic regime where the inter-landscape hoppings are slow or comparable to continuous intra-landscape dynamics remains challenging. In this study, we show that there exists mathematical mapping of the dynamics on 2(N) discretely coupled N continuous dimensional landscapes onto one single landscape in 2N dimensional extended continuous space. On this 2N dimensional landscape, eddy current emerges as a sign of non-equilibrium non-adiabatic dynamics and plays an important role in system evolution. Many interesting physical effects such as the enhancement of fluctuations, irreversibility, dissipation and optimal kinetics emerge due to non-adiabaticity manifested by the eddy current illustrated for an N = 1 self-activator. We further generalize our theory to the N-gene network with multiple binding sites and multiple synthesis rates for discretely coupled non-equilibrium stochastic physical and biological systems.

Nonadiabatic quantum Vlasov equation for Schwinger pair production

International Nuclear Information System (INIS)

Kim, Sang Pyo; Schubert, Christian

2011-01-01

Using Lewis-Riesenfeld theory, we derive an exact nonadiabatic master equation describing the time evolution of the QED Schwinger pair-production rate for a general time-varying electric field. This equation can be written equivalently as a first-order matrix equation, as a Vlasov-type integral equation, or as a third-order differential equation. In the last version it relates to the Korteweg-de Vries equation, which allows us to construct an exact solution using the well-known one-soliton solution to that equation. The case of timelike delta function pulse fields is also briefly considered.

Path-integral isomorphic Hamiltonian for including nuclear quantum effects in non-adiabatic dynamics

Science.gov (United States)

Tao, Xuecheng; Shushkov, Philip; Miller, Thomas F.

2018-03-01

We describe a path-integral approach for including nuclear quantum effects in non-adiabatic chemical dynamics simulations. For a general physical system with multiple electronic energy levels, a corresponding isomorphic Hamiltonian is introduced such that Boltzmann sampling of the isomorphic Hamiltonian with classical nuclear degrees of freedom yields the exact quantum Boltzmann distribution for the original physical system. In the limit of a single electronic energy level, the isomorphic Hamiltonian reduces to the familiar cases of either ring polymer molecular dynamics (RPMD) or centroid molecular dynamics Hamiltonians, depending on the implementation. An advantage of the isomorphic Hamiltonian is that it can easily be combined with existing mixed quantum-classical dynamics methods, such as surface hopping or Ehrenfest dynamics, to enable the simulation of electronically non-adiabatic processes with nuclear quantum effects. We present numerical applications of the isomorphic Hamiltonian to model two- and three-level systems, with encouraging results that include improvement upon a previously reported combination of RPMD with surface hopping in the deep-tunneling regime.

Non-adiabatic effect on Laughlin's argument of the quantum Hall effect

International Nuclear Information System (INIS)

Maruyama, I; Hatsugai, Y

2009-01-01

We have numerically studied a non-adiabatic charge transport in the quantum Hall system pumped by a magnetic flux, as one of the simplest theoretical realizations of non-adiabatic Thouless pumping. In the adiabatic limit, a pumped charge is quantized, known as Laughlin's argument in a cylindrical lattice. In a uniform electric field, we obtained a formula connecting quantized pumping in the adiabatic limit and no-pumping in the sudden limit. The intermediate region between the two limits is determined by the Landau gap. A randomness or impurity effect is also discussed.

Nonadiabatic production of spinor condensates with a quadrupole-Ioffe-configuration trap

International Nuclear Information System (INIS)

Zhang, P.; Xu, Z.; You, L.

2006-01-01

Motivated by the recent experimental observation of multicomponent spinor condensates via a time-dependent quadrupole-Ioffe-configuration trap, we provide a general framework for the investigation of nonadiabatic Landau-Zener dynamics of a hyperfine spin, e.g., from an atomic magnetic dipole moment coupled to a weak time-dependent magnetic (B-) field. The spin flipped population distribution, or the so-called Majorona formula, is expressed in terms of system parameters and experimental observables; thus, the distribution provides much needed insight into the underlying mechanism for the production of spinor condensates due to nonadiabatic level crossings

Trajectory-based nonadiabatic dynamics with time-dependent density functional theory.

Science.gov (United States)

Curchod, Basile F E; Rothlisberger, Ursula; Tavernelli, Ivano

2013-05-10

Understanding the fate of an electronically excited molecule constitutes an important task for theoretical chemistry, and practical implications range from the interpretation of atto- and femtosecond spectroscopy to the development of light-driven molecular machines, the control of photochemical reactions, and the possibility of capturing sunlight energy. However, many challenging conceptual and technical problems are involved in the description of these phenomena such as 1) the failure of the well-known Born-Oppenheimer approximation; 2) the need for accurate electronic properties such as potential energy surfaces, excited nuclear forces, or nonadiabatic coupling terms; and 3) the necessity of describing the dynamics of the photoexcited nuclear wavepacket. This review provides an overview of the current methods to address points 1) and 3) and shows how time-dependent density functional theory (TDDFT) and its linear-response extension can be used for point 2). First, the derivation of Ehrenfest dynamics and nonadiabatic Bohmian dynamics is discussed and linked to Tully's trajectory surface hopping. Second, the coupling of these trajectory-based nonadiabatic schemes with TDDFT is described in detail with special emphasis on the derivation of the required electronic structure properties. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Nonadiabatic particle motion in magnetic mirror traps

International Nuclear Information System (INIS)

Irie, H.; Otsuka, S.; Varma, R.K.; Watanabe, T.; Nishikawa, Kyoji.

1982-01-01

By numerical integration of the equation of single particle motion, the basic features of the actual nonadiabatic escape of particles are studied. The results are compared with the predictions of two existing theoretical models: ''diffusion'' model derived by B. V. Chirikov and ''tunneling'' model introduced by R. K. Varma. (author)

Plasma Jet Braking: Energy Dissipation and Nonadiabatic Electrons

International Nuclear Information System (INIS)

Khotyaintsev, Yu. V.; Cully, C. M.; Vaivads, A.; Andre, M.; Owen, C. J.

2011-01-01

We report in situ observations by the Cluster spacecraft of wave-particle interactions in a magnetic flux pileup region created by a magnetic reconnection outflow jet in Earth's magnetotail. Two distinct regions of wave activity are identified: lower-hybrid drift waves at the front edge and whistler-mode waves inside the pileup region. The whistler-mode waves are locally generated by the electron temperature anisotropy, and provide evidence for ongoing betatron energization caused by magnetic flux pileup. The whistler-mode waves cause fast pitch-angle scattering of electrons and isotropization of the electron distribution, thus making the flow braking process nonadiabatic. The waves strongly affect the electron dynamics and thus play an important role in the energy conversion chain during plasma jet braking.

Unraveling nonadiabatic ionization and Coulomb potential effect in strong-field photoelectron holography.

Science.gov (United States)

Song, Xiaohong; Lin, Cheng; Sheng, Zhihao; Liu, Peng; Chen, Zhangjin; Yang, Weifeng; Hu, Shilin; Lin, C D; Chen, Jing

2016-06-22

Strong field photoelectron holography has been proposed as a means for interrogating the spatial and temporal information of electrons and ions in a dynamic system. After ionization, part of the electron wave packet may directly go to the detector (the reference wave), while another part may be driven back and scatters off the ion(the signal wave). The interference hologram of the two waves may be used to extract target information embedded in the collision process. Unlike conventional optical holography, however, propagation of the electron wave packet is affected by the Coulomb potential as well as by the laser field. In addition, electrons are emitted over the whole laser pulse duration, thus multiple interferences may occur. In this work, we used a generalized quantum-trajectory Monte Carlo method to investigate the effect of Coulomb potential and the nonadiabatic subcycle ionization on the photoelectron hologram. We showed that photoelectron hologram can be well described only when the effect of nonadiabatic ionization is accounted for, and Coulomb potential can be neglected only in the tunnel ionization regime. Our results help paving the way for establishing photoelectron holography for probing spatial and dynamic properties of atoms and molecules.

Thermodynamic analysis of a novel exhaust heat-driven non-adiabatic ejection-absorption refrigeration cycle using R290/oil mixture

International Nuclear Information System (INIS)

Li, Keqiao; Cai, Dehua; Liu, Yue; Jiang, Jingkai; Sun, Wei; He, Guogeng

2017-01-01

Graphical abstract: A novel air-cooled non-adiabatic ejection-absorption refrigeration cycle using R290/refrigeration oil has been thermodynamically analyzed. Influences of the ejector and the non-adiabatic absorber applications on the system performance and other system operation parameters have been investigated. The simulation results will be of great help to the miniaturization and practical application of the air-cooled absorption refrigeration system. - Highlights: • A novel air-cooled non-adiabatic ejection-absorption refrigeration cycle is proposed. • Influences of the ejector and the air-cooled non-adiabatic absorber applications on the system performance are investigated. • Variations of system performance and other system operation parameters are investigated. • R290/refrigeration oil mixture used as working pairs is analyzed. - Abstract: This paper thermodynamically analyzes a novel air-cooled non-adiabatic ejection-absorption refrigeration cycle with R290/oil mixture driven by exhaust heat. An ejector located at the upstream of the non-adiabatic absorber is employed to improve the cycle performance. Variations of COP, circulation ratio and component heat load of the system as a function of generating temperature, pressure ratio, absorption temperature, condensing temperature and evaporating temperature have been investigated in this work. The simulation results show that, compared with the conventional absorption refrigeration cycle, this non-adiabatic ejection-absorption refrigeration cycle has higher absorption efficiency, better performance, wider working condition range and lower total heat load and its COP can reach as high as 0.5297. The implementation of the ejector and the non-adiabatic absorber helps to realize the miniaturization and wider application of the absorption refrigeration system. In addition, R290/oil mixture is a kind of highly potential working pairs for absorption refrigeration.

Nonadiabatic excited-state molecular dynamics: On-the-fly limiting of essential excited states

Energy Technology Data Exchange (ETDEWEB)

Nelson, Tammie [Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Naumov, Artem [Skolkovo Institute of Science and Technology, Moscow 143026 (Russian Federation); Fernandez-Alberti, Sebastian [Universidad Nacional de Quilmes, Roque Saenz Pea 352, B1876BXD Bernal (Argentina); Tretiak, Sergei, E-mail: serg@lanl.gov [Los Alamos National Laboratory, Los Alamos, NM 87545 (United States)

2016-12-20

The simulation of nonadiabatic dynamics in extended molecular systems involving hundreds of atoms and large densities of states is particularly challenging. Nonadiabatic coupling terms (NACTs) represent a significant numerical bottleneck in surface hopping approaches. Rather than using unreliable NACT cutting schemes, here we develop “on-the-fly” state limiting methods to eliminate states that are no longer essential for the non-radiative relaxation dynamics as a trajectory proceeds. We propose a state number criteria and an energy-based state limit. The latter is more physically relevant by requiring a user-imposed energy threshold. For this purpose, we introduce a local kinetic energy gauge by summing contributions from atoms within the spatial localization of the electronic wavefunction to define the energy available for upward hops. The proposed state limiting schemes are implemented within the nonadiabatic excited-state molecular dynamics framework to simulate photoinduced relaxation in poly-phenylene vinylene (PPV) and branched poly-phenylene ethynylene (PPE) oligomers for benchmark evaluation.

Nonadiabatic corrections to a quantum dot quantum computer

Indian Academy of Sciences (India)

Home; Journals; Pramana – Journal of Physics; Volume 83; Issue 1. Nonadiabatic corrections to a quantum dot quantum computer working in adiabatic limit. M Ávila ... The time of operation of an adiabatic quantum computer must be less than the decoherence time, otherwise the computer would be nonoperative. So far, the ...

Electron-phonon interactions and intrinsic nonadiabatic state of superconductors

International Nuclear Information System (INIS)

Banacky, Pavol

2007-01-01

Study of band structure of YBa 2 Cu 3 O 7 has shown that electron coupling to A g , B 2g and B 3g modes results in fluctuation of saddle point of one of the CuO plane d-pσ band in Y point of 1st BZ across Fermi level. It represents breakdown of adiabatic Born-Oppenheimer approximation and transition of the system into intrinsic nonadiabatic state, ω > E F . Results show that system is stabilized in this state at distorted nuclear geometry. Stabilization effect is mainly due to strong dependence of the electronic motion on instantaneous nuclear momenta. On the lattice scale, the intrinsic nonadiabatic state is geometrically degenerate at broken translation symmetry - system has fluxional nuclear configuration of O2, O3 atoms in CuO planes. It enables formation of mobile bipolarons that can move in the lattice without dissipation. Described effects are absent in non-superconducting YBa 2 Cu 3 O 6

Electron phonon interactions and intrinsic nonadiabatic state of superconductors

Science.gov (United States)

Baňacký, Pavol

2007-09-01

Study of band structure of YBa 2Cu 3O 7 has shown that electron coupling to A g, B 2g and B 3g modes results in fluctuation of saddle point of one of the CuO plane d-pσ band in Y point of 1st BZ across Fermi level. It represents breakdown of adiabatic Born-Oppenheimer approximation and transition of the system into intrinsic nonadiabatic state, ω > EF. Results show that system is stabilized in this state at distorted nuclear geometry. Stabilization effect is mainly due to strong dependence of the electronic motion on instantaneous nuclear momenta. On the lattice scale, the intrinsic nonadiabatic state is geometrically degenerate at broken translation symmetry - system has fluxional nuclear configuration of O2, O3 atoms in CuO planes. It enables formation of mobile bipolarons that can move in the lattice without dissipation. Described effects are absent in non-superconducting YBa 2Cu 3O 6.

Ab initio multiple cloning algorithm for quantum nonadiabatic molecular dynamics

Energy Technology Data Exchange (ETDEWEB)

Makhov, Dmitry V.; Shalashilin, Dmitrii V. [Department of Chemistry, University of Leeds, Leeds LS2 9JT (United Kingdom); Glover, William J.; Martinez, Todd J. [Department of Chemistry and The PULSE Institute, Stanford University, Stanford, California 94305, USA and SLAC National Accelerator Laboratory, Menlo Park, California 94025 (United States)

2014-08-07

We present a new algorithm for ab initio quantum nonadiabatic molecular dynamics that combines the best features of ab initio Multiple Spawning (AIMS) and Multiconfigurational Ehrenfest (MCE) methods. In this new method, ab initio multiple cloning (AIMC), the individual trajectory basis functions (TBFs) follow Ehrenfest equations of motion (as in MCE). However, the basis set is expanded (as in AIMS) when these TBFs become sufficiently mixed, preventing prolonged evolution on an averaged potential energy surface. We refer to the expansion of the basis set as “cloning,” in analogy to the “spawning” procedure in AIMS. This synthesis of AIMS and MCE allows us to leverage the benefits of mean-field evolution during periods of strong nonadiabatic coupling while simultaneously avoiding mean-field artifacts in Ehrenfest dynamics. We explore the use of time-displaced basis sets, “trains,” as a means of expanding the basis set for little cost. We also introduce a new bra-ket averaged Taylor expansion (BAT) to approximate the necessary potential energy and nonadiabatic coupling matrix elements. The BAT approximation avoids the necessity of computing electronic structure information at intermediate points between TBFs, as is usually done in saddle-point approximations used in AIMS. The efficiency of AIMC is demonstrated on the nonradiative decay of the first excited state of ethylene. The AIMC method has been implemented within the AIMS-MOLPRO package, which was extended to include Ehrenfest basis functions.

Specific absorption rate determination of magnetic nanoparticles through hyperthermia measurements in non-adiabatic conditions

Energy Technology Data Exchange (ETDEWEB)

Coïsson, M. [INRIM, strada delle Cacce 91, 10135 Torino (Italy); Barrera, G. [INRIM, strada delle Cacce 91, 10135 Torino (Italy); University of Torino, Chemistry Department, via P. Giuria 7, 10125 Torino (Italy); Celegato, F.; Martino, L.; Vinai, F. [INRIM, strada delle Cacce 91, 10135 Torino (Italy); Martino, P. [Politronica srl, via Livorno 60, 10144 Torino (Italy); Ferraro, G. [Center for Space Human Robotics, Istituto Italiano di Tecnologia - IIT, corso Trento 21, 10129 Torino (Italy); Tiberto, P. [INRIM, strada delle Cacce 91, 10135 Torino (Italy)

2016-10-01

An experimental setup for magnetic hyperthermia operating in non-adiabatic conditions is described. A thermodynamic model that takes into account the heat exchanged by the sample with the surrounding environment is developed. A suitable calibration procedure is proposed that allows the experimental validation of the model. Specific absorption rate can then be accurately determined just from the measurement of the sample temperature at the equilibrium steady state. The setup and the measurement procedure represent a simplification with respect to other systems requiring calorimeters or crucial corrections for heat flow. Two families of magnetic nanoparticles, one superparamagnetic and one characterised by larger sizes and static hysteresis, have been characterised as a function of field intensity, and specific absorption rate and intrinsic loss power have been obtained. - Highlights: • Development and thermodynamic modelling of a hyperthermia setup operating in non-adiabatic conditions. • Calibration of the experimental setup and validation of the model. • Accurate measurement of specific absorption rate and intrinsic loss power in non-adiabatic conditions.

DFTBaby: A software package for non-adiabatic molecular dynamics simulations based on long-range corrected tight-binding TD-DFT(B)

Science.gov (United States)

Humeniuk, Alexander; Mitrić, Roland

2017-12-01

A software package, called DFTBaby, is published, which provides the electronic structure needed for running non-adiabatic molecular dynamics simulations at the level of tight-binding DFT. A long-range correction is incorporated to avoid spurious charge transfer states. Excited state energies, their analytic gradients and scalar non-adiabatic couplings are computed using tight-binding TD-DFT. These quantities are fed into a molecular dynamics code, which integrates Newton's equations of motion for the nuclei together with the electronic Schrödinger equation. Non-adiabatic effects are included by surface hopping. As an example, the program is applied to the optimization of excited states and non-adiabatic dynamics of polyfluorene. The python and Fortran source code is available at http://www.dftbaby.chemie.uni-wuerzburg.de.

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

Science.gov (United States)

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

2017-11-01

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

Nonadiabatic geometrical quantum gates in semiconductor quantum dots

International Nuclear Information System (INIS)

Solinas, Paolo; Zanghi, Nino; Zanardi, Paolo; Rossi, Fausto

2003-01-01

In this paper, we study the implementation of nonadiabatic geometrical quantum gates with in semiconductor quantum dots. Different quantum information enconding (manipulation) schemes exploiting excitonic degrees of freedom are discussed. By means of the Aharanov-Anandan geometrical phase, one can avoid the limitations of adiabatic schemes relying on adiabatic Berry phase; fast geometrical quantum gates can be, in principle, implemented

Non-adiabatic rotational excitation of dipolar molecule under the ...

Indian Academy of Sciences (India)

J. Chem. Sci. Vol. 125, No. 5, September 2013, pp. 1213–1221. c Indian Academy of Sciences. ... The rotational wave packets of LiCl molecule excited non-adiabatically by half cycle pulse. (HCP) is .... pared to the intensities required for the ionization of ..... out and with delayed ultrashort HCP at different initial pulse dura-.

Nonadiabatic effects on surfaces: Kohn anomaly, electronic damping of adsorbate vibrations, and local heating of single molecules

International Nuclear Information System (INIS)

Kroeger, J

2008-01-01

Three aspects of electron-phonon coupling at metal surfaces are reviewed. One aspect is the Kohn effect, which describes an anomalous dispersion relation of surface phonons due to quasi-one-dimensional nesting of Fermi surface contours. The combination of electron energy loss spectroscopy and angle-resolved photoelectron spectroscopy allows us to unambiguously characterize Kohn anomaly systems. A second aspect is the nonadiabatic damping of adsorbate vibrations. Characteristic spectroscopic line shapes of vibrational modes allow us to estimate the amount of energy transfer between the vibrational mode and electron-hole pairs. Case studies of a Kohn anomaly and nonadiabatic damping are provided by the hydrogen- and deuterium-covered Mo(110) surface. As a third aspect of interaction between electrons and phonons, local heating of a C 60 molecule adsorbed on Cu(100) and in contact with the tip of a scanning tunnelling microscope is covered

Nonadiabatic anharmonic electron transfer

Energy Technology Data Exchange (ETDEWEB)

Schmidt, P. P. [Molecular Physics Research, 6547 Kristina Ursula Court, Falls Church, Virginia 22044 (United States)

2013-03-28

The effect of an inner sphere, local mode vibration on an electron transfer is modeled using the nonadiabatic transition probability (rate) expression together with both the anharmonic Morse and the harmonic oscillator potential. For an anharmonic inner sphere mode, a variational analysis uses harmonic oscillator basis functions to overcome the difficulties evaluating Morse-model Franck-Condon overlap factors. Individual matrix elements are computed with the use of new, fast, robust, and flexible recurrence relations. The analysis therefore readily addresses changes in frequency and/or displacement of oscillator minimums in the different electron transfer states. Direct summation of the individual Boltzmann weighted Franck-Condon contributions avoids the limitations inherent in the use of the familiar high-temperature, Gaussian form of the rate constant. The effect of harmonic versus anharmonic inner sphere modes on the electron transfer is readily seen, especially in the exoergic, inverted region. The behavior of the transition probability can also be displayed as a surface for all temperatures and values of the driving force/exoergicity {Delta}=-{Delta}G. The temperature insensitivity of the transfer rate is clearly seen when the exoergicity equals the collective reorganization energy ({Delta}={Lambda}{sub s}) along a maximum ln (w) vs. {Delta} ridge of the surface. The surface also reveals additional regions for {Delta} where ln (w) appears to be insensitive to temperature, or effectively activationless, for some kinds of inner sphere contributions.

Electronic energy transfer through non-adiabatic vibrational-electronic resonance. I. Theory for a dimer

Science.gov (United States)

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

2017-10-01

Non-adiabatic vibrational-electronic resonance in the excited electronic states of natural photosynthetic antennas drastically alters the adiabatic framework, in which electronic energy transfer has been conventionally studied, and suggests the possibility of exploiting non-adiabatic dynamics for directed energy transfer. Here, a generalized dimer model incorporates asymmetries between pigments, coupling to the environment, and the doubly excited state relevant for nonlinear spectroscopy. For this generalized dimer model, the vibrational tuning vector that drives energy transfer is derived and connected to decoherence between singly excited states. A correlation vector is connected to decoherence between the ground state and the doubly excited state. Optical decoherence between the ground and singly excited states involves linear combinations of the correlation and tuning vectors. Excitonic coupling modifies the tuning vector. The correlation and tuning vectors are not always orthogonal, and both can be asymmetric under pigment exchange, which affects energy transfer. For equal pigment vibrational frequencies, the nonadiabatic tuning vector becomes an anti-correlated delocalized linear combination of intramolecular vibrations of the two pigments, and the nonadiabatic energy transfer dynamics become separable. With exchange symmetry, the correlation and tuning vectors become delocalized intramolecular vibrations that are symmetric and antisymmetric under pigment exchange. Diabatic criteria for vibrational-excitonic resonance demonstrate that anti-correlated vibrations increase the range and speed of vibronically resonant energy transfer (the Golden Rule rate is a factor of 2 faster). A partial trace analysis shows that vibronic decoherence for a vibrational-excitonic resonance between two excitons is slower than their purely excitonic decoherence.

Non-adiabatic generator-coordinate calculation of H2+

International Nuclear Information System (INIS)

Tostes, J.G.R.; Para Univ., Belem; Toledo Piza, A.F.R. de

1982-10-01

A non-adiabatic calculation of the few lowest J=O states in the H 2+ molecule done within the framework of the Generator Coordinate Method is reported. Substantial accuracy is achivied with the diagonalization of matrices of very modest dimensions. The resulting wavefunctions are strongly dominated by just a few basis states. The computational scheme is set up so as to take the best advantage of good analytical approximations to existing adiabatic molecular wavefunctions. (Author) [pt

Nonadiabatic theory of strong-field atomic effects under elliptical polarization

International Nuclear Information System (INIS)

Wang Xu; Eberly, J. H.

2012-01-01

Elliptically polarized laser fields provide a new channel for access to strong-field processes that are either suppressed or not present under linear polarization. Quantum theory is mostly unavailable for their analysis, and we report here results of a systematic study based on a classical ensemble theory with solution of the relevant ab inito time-dependent Newton equations for selected model atoms. The study's approach is necessarily nonadiabatic, as it follows individual electron trajectories leading to single, double, and triple ionizations. Of particular interest are new results bearing on open questions concerning experimental reports of unexplained species dependences as well as double-electron release times that are badly matched by a conventional adiabatic quantum tunneling theory. We also report the first analysis of electron trajectories for sequential and non-sequential triple ionization.

Between ethylene and polyenes--the non-adiabatic dynamics of cis-dienes

DEFF Research Database (Denmark)

Kuhlman, Thomas Scheby; Glover, William J; Mori, Toshifumi

2012-01-01

Using Ab Initio Multiple Spawning (AIMS) with a Multi-State Multi-Reference Perturbation theory (MS-MR-CASPT2) treatment of the electronic structure, we have simulated the non-adiabatic excited state dynamics of cyclopentadiene (CPD) and 1,2,3,4-tetramethyl-cyclopentadiene (Me4-CPD) following exc...

Non-adiabatic molecular dynamics with complex quantum trajectories. I. The diabatic representation.

Science.gov (United States)

Zamstein, Noa; Tannor, David J

2012-12-14

We extend a recently developed quantum trajectory method [Y. Goldfarb, I. Degani, and D. J. Tannor, J. Chem. Phys. 125, 231103 (2006)] to treat non-adiabatic transitions. Each trajectory evolves on a single surface according to Newton's laws with complex positions and momenta. The transfer of amplitude between surfaces stems naturally from the equations of motion, without the need for surface hopping. In this paper we derive the equations of motion and show results in the diabatic representation, which is rarely used in trajectory methods for calculating non-adiabatic dynamics. We apply our method to the first two benchmark models introduced by Tully [J. Chem. Phys. 93, 1061 (1990)]. Besides giving the probability branching ratios between the surfaces, the method also allows the reconstruction of the time-dependent wavepacket. Our results are in quantitative agreement with converged quantum mechanical calculations.

Experimental investigation of the reverse heat transfer of R134a flow through non-adiabatic coiled capillary tubes

Energy Technology Data Exchange (ETDEWEB)

Zareh, Masoud; Heidari, Mohammad Ghorbani [Islamic Azad University, Tehran (Iran, Islamic Republic of)

2016-07-15

This research represents an experimental investigation of the metastable flow and re-condensation phenomenon through non-adiabatic lateral helical capillary tubes and suction tube heat exchanger. The results show that mass flux ratio has a vital role: It affects metastable flow and also reverse heat transfer phenomenon through non-adiabatic helical capillary tube. Therefore, by increasing of the mass flux ratio, the rate of heat transfer between them decreases. In contrast to the strong rate condition of heat transfer between them, reverse heat transfer or re-condensation maybe happen. Moreover, experimental results show that for R134 flow with mass flux ratio more than 57.84, metastable flow exists in non-adiabatic capillary tube with 0.9144 mm inner diameter, 30 mm coil diameter, 6.18 m length, 4 mm inner diameter of compressor suction tube.

Observational tests of non-adiabatic Chaplygin gas

Energy Technology Data Exchange (ETDEWEB)

Carneiro, S.; Pigozzo, C., E-mail: saulo.carneiro@pq.cnpq.br, E-mail: cpigozzo@ufba.br [Instituto de Física, Universidade Federal da Bahia, Campus de Ondina, Salvador, BA 40210-340 (Brazil)

2014-10-01

In a previous paper [1] it was shown that any dark sector model can be mapped into a non-adiabatic fluid formed by two interacting components, one with zero pressure and the other with equation-of-state parameter ω = -1. It was also shown that the latter does not cluster and, hence, the former is identified as the observed clustering matter. This guarantees that the dark matter power spectrum does not suffer from oscillations or instabilities. It applies in particular to the generalised Chaplygin gas, which was shown to be equivalent to interacting models at both background and perturbation levels. In the present paper we test the non-adiabatic Chaplygin gas against the Hubble diagram of type Ia supernovae, the position of the first acoustic peak in the anisotropy spectrum of the cosmic microwave background and the linear power spectrum of large scale structures. We consider two different compilations of SNe Ia, namely the Constitution and SDSS samples, both calibrated with the MLCS2k2 fitter, and for the power spectrum we use the 2dFGRS catalogue. The model parameters to be adjusted are the present Hubble parameter, the present matter density and the Chaplygin gas parameter α. The joint analysis best fit gives α ≈ - 0.5, which corresponds to a constant-rate energy flux from dark energy to dark matter, with the dark energy density decaying linearly with the Hubble parameter. The ΛCDM model, equivalent to α = 0, stands outside the 3σ confidence interval.

Non-adiabatic Excited State Molecule Dynamics Modeling of Photochemistry and Photophysics of Materials

Energy Technology Data Exchange (ETDEWEB)

Nelson, Tammie Renee [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Tretiak, Sergei [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

2017-01-06

Understanding and controlling excited state dynamics lies at the heart of all our efforts to design photoactive materials with desired functionality. This tailor-design approach has become the standard for many technological applications (e.g., solar energy harvesting) including the design of organic conjugated electronic materials with applications in photovoltaic and light-emitting devices. Over the years, our team has developed efficient LANL-based codes to model the relevant photophysical processes following photoexcitation (spatial energy transfer, excitation localization/delocalization, and/or charge separation). The developed approach allows the non-radiative relaxation to be followed on up to ~10 ps timescales for large realistic molecules (hundreds of atoms in size) in the realistic solvent dielectric environment. The Collective Electronic Oscillator (CEO) code is used to compute electronic excited states, and the Non-adiabatic Excited State Molecular Dynamics (NA-ESMD) code is used to follow the non-adiabatic dynamics on multiple coupled Born-Oppenheimer potential energy surfaces. Our preliminary NA-ESMD simulations have revealed key photoinduced mechanisms controlling competing interactions and relaxation pathways in complex materials, including organic conjugated polymer materials, and have provided a detailed understanding of photochemical products and intermediates and the internal conversion process during the initiation of energetic materials. This project will be using LANL-based CEO and NA-ESMD codes to model nonradiative relaxation in organic and energetic materials. The NA-ESMD and CEO codes belong to a class of electronic structure/quantum chemistry codes that require large memory, “long-queue-few-core” distribution of resources in order to make useful progress. The NA-ESMD simulations are trivially parallelizable requiring ~300 processors for up to one week runtime to reach a meaningful restart point.

Development of a model for dimethyl ether non-adiabatic reactors to improve methanol conversion

Energy Technology Data Exchange (ETDEWEB)

Nasrollahi, Fatemeh [University of Tehran, Tehran (Iran, Islamic Republic of); Bakeri, Gholamreza; Rahimnejad, Mostafa [Babol Noshirvani University of Technology, Babol (Iran, Islamic Republic of); Ismail, Ahmad Fauzi [Universiti Teknologi Malaysia, Skudai (Malaysia); Imanian, Mahdi [Mohajer Technical University, Isfahan (Iran, Islamic Republic of)

2013-10-15

The modeling of adiabatic and non-adiabatic reactors, using three cooling mediums in the shell side of a shell and tube reactor in cocurrent and countercurrent flow regimes has been conducted. The cooling mediums used in this research are saturated water and methanol feed gas to a reactor which is preheated in the shell side and a special type of oil. The results of adiabatic reactor modeling show good compatibility with the data received from a commercial plant. The results of non-adiabatic reactor modeling showed that more methanol conversion can be achieved in a lower length of reactor, even though in some cases the maximum temperature in the tube side of the reactor is more than the deactivation temperature of the catalyst.

Franck--Condon factors in studies of dynamics of chemical reactions. IV. Nonadiabatic collisions

International Nuclear Information System (INIS)

Zvijac, D.J.; Ross, J.

1978-01-01

We investigate the application of the Franck--Condon approach to nonadiabatic molecular scattering processes. Computationally simple, analytic formulas are developed to describe the energy dependence of quenching of electronically excited atoms by atoms and molecules. These formulas include the dependence of the Franck--Condon factors on the translational wavefunctions as well as the wavefunctions for the internal degrees of freedom. We use these formulas to evaluate the translational energy dependence of the fine structure transition cross sections for F( 2 P/sub 3/2/)+X→F( 2 P/sub 1/2/)+X, where X= Xe, H + , and H 2 . The cross sections generally increase as the initial translational energy increases. Our results agree semiquantiatively (or better) with those obtained from other theoretical techniques. In the case of F+H + we find that the absolute cross section is sensitive to the analytic form used for the nonadiabatic coupling but our model gives the correct energy dependence. At the energies of our calculations we find only a small amount of vibrational excitation of H 2 . Finally, we use our expressions to interpret some trends of available experimental results on the quenching of Hg ( 3 P 2 → 3 P 1 ) by several molecules. We find that collisional excitation of the internal modes of the molecule becomes more important as the initial translational energy increases. However, these modes do not contribute to the quenching cross section in a statistical fashion

Non-adiabatic molecular dynamic simulations of opening reaction of molecular junctions

Czech Academy of Sciences Publication Activity Database

Zobač, Vladimír; Lewis, J.P.; Jelínek, Pavel

2016-01-01

Roč. 27, č. 28 (2016), 1-8, č. článku 285202. ISSN 0957-4484 R&D Projects: GA ČR(CZ) GA14-02079S Institutional support: RVO:68378271 Keywords : non-adiabatic molecular dynamics * molecular junctions * molecular switches * DFT Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.440, year: 2016

TREATMENT OF NONADIABATIC TRANSITIONS BY DENSITY-MATRIX EVOLUTION AND MOLECULAR-DYNAMICS SIMULATIONS

NARCIS (Netherlands)

MAVRI, J; BERENDSEN, HJC

1994-01-01

A density matrix evolution (DME) method (H.J.C. Berendsen and J. Mavri, J. Phys. Chem., 97 (1993) 13469) to simulate the dynamics of quantum systems embedded in a classical environment is presented. The DME method allows treatment of nonadiabatic transitions. As numerical examples the collinear

Theory of fast (nonadiabatic) nuclear rotation

International Nuclear Information System (INIS)

Nosov, V.G.; Kamchatnov, A.M.

1977-01-01

The theory of backbending is developed taking into accout the increasing role of nonadiabatic effects, which are concerned with quantum number K violation. Above the transition point, rotation quantum number j (>=) jsub(c) (second-kind transition point), all possible values of the quantity K in the interval -J ( Jsub(c) are obtained. The radius of global nucleon mass distribution in the nucleus is defined from the analysis of the experimental moments of inertia in n-phase. It is in agreement with the radius of distribution of protons alone obtained from electron scattering on nuclei. Assuming the simplest singularity of parametric derivative of the Hamiltonian of the system the general theory of non-temperature (ground state)second-kind phase transitions is developed

A finite-element visualization of quantum reactive scattering. II. Nonadiabaticity on coupled potential energy surfaces

Energy Technology Data Exchange (ETDEWEB)

Warehime, Mick [Chemical Physics Program, University of Maryland, College Park, Maryland 20742-2021 (United States); Kłos, Jacek; Alexander, Millard H., E-mail: mha@umd.edu [Department of Chemistry and Biochemistry and Institute of Physical Science and Technology, University of Maryland, College Park, Maryland 20742-2021 (United States)

2015-01-21

This is the second in a series of papers detailing a MATLAB based implementation of the finite element method applied to collinear triatomic reactions. Here, we extend our previous work to reactions on coupled potential energy surfaces. The divergence of the probability current density field associated with the two electronically adiabatic states allows us to visualize in a novel way where and how nonadiabaticity occurs. A two-dimensional investigation gives additional insight into nonadiabaticity beyond standard one-dimensional models. We study the F({sup 2}P) + HCl and F({sup 2}P) + H{sub 2} reactions as model applications. Our publicly available code (http://www2.chem.umd.edu/groups/alexander/FEM) is general and easy to use.

Communication: On the competition between adiabatic and nonadiabatic dynamics in vibrationally mediated ammonia photodissociation in its A band

Energy Technology Data Exchange (ETDEWEB)

Xie, Changjian [Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Institute of Theoretical and Computational Chemistry, Nanjing University, Nanjing 210093 (China); Zhu, Xiaolei; Yarkony, David R., E-mail: jianyi.m@gmail.com, E-mail: yarkony@jhu.edu, E-mail: dqxie@nju.edu.cn, E-mail: hguo@unm.edu [Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218 (United States); Ma, Jianyi, E-mail: jianyi.m@gmail.com, E-mail: yarkony@jhu.edu, E-mail: dqxie@nju.edu.cn, E-mail: hguo@unm.edu [Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, Sichuan 610065 (China); Xie, Daiqian, E-mail: jianyi.m@gmail.com, E-mail: yarkony@jhu.edu, E-mail: dqxie@nju.edu.cn, E-mail: hguo@unm.edu [Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Institute of Theoretical and Computational Chemistry, Nanjing University, Nanjing 210093 (China); Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026 (China); Guo, Hua, E-mail: jianyi.m@gmail.com, E-mail: yarkony@jhu.edu, E-mail: dqxie@nju.edu.cn, E-mail: hguo@unm.edu [Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131 (United States)

2015-03-07

Non-adiabatic processes play an important role in photochemistry, but the mechanism for conversion of electronic energy to chemical energy is still poorly understood. To explore the possibility of vibrational control of non-adiabatic dynamics in a prototypical photoreaction, namely, the A-band photodissociation of NH{sub 3}(X{sup ~1}A{sub 1}), full-dimensional state-to-state quantum dynamics of symmetric or antisymmetric stretch excited NH{sub 3}(X{sup ~1}A{sub 1}) is investigated on recently developed coupled diabatic potential energy surfaces. The experimentally observed H atom kinetic energy distributions are reproduced. However, contrary to previous inferences, the NH{sub 2}(A{sup ~2}A{sub 1})/NH{sub 2}(X{sup ~2}B{sub 1}) branching ratio is found to be small regardless of the initial preparation of NH{sub 3}(X{sup ~1}A{sub 1}), while the internal state distribution of the preeminent fragment, NH{sub 2}(X{sup ~2}B{sub 1}), is found to depend strongly on the initial vibrational excitation of NH{sub 3}(X{sup ~1}A{sub 1}). The slow H atoms in photodissociation mediated by the antisymmetric stretch fundamental state are due to energy sequestered in the internally excited NH{sub 2}(X{sup ~2}B{sub 1}) fragment, rather than in NH{sub 2}(A{sup ~2}A{sub 1}) as previously proposed. The high internal excitation of the NH{sub 2}(X{sup ~2}B{sub 1}) fragment is attributed to the torques exerted on the molecule as it passes through the conical intersection seam to the ground electronic state of NH{sub 3}. Thus in this system, contrary to previous assertions, the control of electronic state branching by selective excitation of ground state vibrational modes is concluded to be ineffective. The juxtaposition of precise quantum mechanical results with complementary results based on quasi-classical surface hopping trajectories provides significant insights into the non-adiabatic process.

Semiclassical modelling of finite-pulse effects on non-adiabatic photodynamics via initial condition filtering: The predissociation of NaI as a test case

Energy Technology Data Exchange (ETDEWEB)

Martínez-Mesa, Aliezer [Departmento de Física Teórica, Universidad de la Habana, San Lázaro y L, La Habana 10400 (Cuba); Institut für Chemie, Universität Potsdam, Karl-Liebknecht-Strasse 24-25, D-14476 Potsdam-Golm (Germany); Saalfrank, Peter [Institut für Chemie, Universität Potsdam, Karl-Liebknecht-Strasse 24-25, D-14476 Potsdam-Golm (Germany)

2015-05-21

Femtosecond-laser pulse driven non-adiabatic spectroscopy and dynamics in molecular and condensed phase systems continue to be a challenge for theoretical modelling. One of the main obstacles is the “curse of dimensionality” encountered in non-adiabatic, exact wavepacket propagation. A possible route towards treating complex molecular systems is via semiclassical surface-hopping schemes, in particular if they account not only for non-adiabatic post-excitation dynamics but also for the initial optical excitation. One such approach, based on initial condition filtering, will be put forward in what follows. As a simple test case which can be compared with exact wavepacket dynamics, we investigate the influence of the different parameters determining the shape of a laser pulse (e.g., its finite width and a possible chirp) on the predissociation dynamics of a NaI molecule, upon photoexcitation of the A(0{sup +}) state. The finite-pulse effects are mapped into the initial conditions for semiclassical surface-hopping simulations. The simulated surface-hopping diabatic populations are in qualitative agreement with the quantum mechanical results, especially concerning the subpicosend photoinduced dynamics, the main deviations being the relative delay of the non-adiabatic transitions in the semiclassical picture. Likewise, these differences in the time-dependent electronic populations calculated via the semiclassical and the quantum methods are found to have a mild influence on the overall probability density distribution. As a result, the branching ratios between the bound and the dissociative reaction channels and the time-evolution of the molecular wavepacket predicted by the semiclassical method agree with those computed using quantum wavepacket propagation. Implications for more challenging molecular systems are given.

Excited state non-adiabatic dynamics of the smallest polyene, trans 1,3-butadiene. II. Ab initio multiple spawning simulations

Science.gov (United States)

Glover, William J.; Mori, Toshifumi; Schuurman, Michael S.; Boguslavskiy, Andrey E.; Schalk, Oliver; Stolow, Albert; Martínez, Todd J.

2018-04-01

The excited state non-adiabatic dynamics of the smallest polyene, trans 1,3-butadiene (BD), has long been the subject of controversy due to its strong coupling, ultrafast time scales and the difficulties that theory faces in describing the relevant electronic states in a balanced fashion. Here we apply Ab Initio Multiple Spawning (AIMS) using state-averaged complete active space multistate second order perturbation theory [SA-3-CAS(4/4)-MSPT2] which describes both static and dynamic electron correlation effects, providing a balanced description of both the initially prepared bright 11Bu (ππ*) state and non-adiabatically coupled dark 21Ag state of BD. Importantly, AIMS allows for on-the-fly calculations of experimental observables. We validate our approach by directly simulating the time resolved photoelectron-photoion coincidence spectroscopy results presented in Paper I [A. E. Boguslavskiy et al., J. Chem. Phys. 148, 164302 (2018)], demonstrating excellent agreement with experiment. Our simulations reveal that the initial excitation to the 11Bu state rapidly evolves via wavepacket dynamics that follow both bright- and dark-state pathways as well as mixtures of these. In order to test the sensitivity of the AIMS results to the relative ordering of states, we considered two hypothetical scenarios biased toward either the bright 1Bu or the dark 21Ag state. In contrast with AIMS/SA-3-CAS(4/4)-MSPT2 simulations, neither of these scenarios yields favorable agreement with experiment. Thus, we conclude that the excited state non-adiabatic dynamics in BD involves both of these ultrafast pathways.

Nonadiabatic charged spherical evolution in the postquasistatic approximation

International Nuclear Information System (INIS)

Rosales, L.; Barreto, W.; Peralta, C.; Rodriguez-Mueller, B.

2010-01-01

We apply the postquasistatic approximation, an iterative method for the evolution of self-gravitating spheres of matter, to study the evolution of dissipative and electrically charged distributions in general relativity. The numerical implementation of our approach leads to a solver which is globally second-order convergent. We evolve nonadiabatic distributions assuming an equation of state that accounts for the anisotropy induced by the electric charge. Dissipation is described by streaming-out or diffusion approximations. We match the interior solution, in noncomoving coordinates, with the Vaidya-Reissner-Nordstroem exterior solution. Two models are considered: (i) a Schwarzschild-like shell in the diffusion limit; and (ii) a Schwarzschild-like interior in the free-streaming limit. These toy models tell us something about the nature of the dissipative and electrically charged collapse. Diffusion stabilizes the gravitational collapse producing a spherical shell whose contraction is halted in a short characteristic hydrodynamic time. The streaming-out radiation provides a more efficient mechanism for emission of energy, redistributing the electric charge on the whole sphere, while the distribution collapses indefinitely with a longer hydrodynamic time scale.

Nonadiabatic Spin Torque Investigated Using Thermally Activated Magnetic Domain Wall Dynamics

DEFF Research Database (Denmark)

Eltschka, M.; Woetzel, Mathias; Rhensius, J.

2010-01-01

of the DW as a quasiparticle in a one-dimensional potential landscape. By injecting small currents, the potential is modified, allowing for the determination of the nonadiabatic spin torque: βt=0.010±0.004 for a transverse DW and βv=0.073±0.026 for a vortex DW. The larger value is attributed to the higher...

Excited state non-adiabatic dynamics of the smallest polyene, trans 1,3-butadiene. II. Ab initio multiple spawning simulations.

Science.gov (United States)

Glover, William J; Mori, Toshifumi; Schuurman, Michael S; Boguslavskiy, Andrey E; Schalk, Oliver; Stolow, Albert; Martínez, Todd J

2018-04-28

The excited state non-adiabatic dynamics of the smallest polyene, trans 1,3-butadiene (BD), has long been the subject of controversy due to its strong coupling, ultrafast time scales and the difficulties that theory faces in describing the relevant electronic states in a balanced fashion. Here we apply Ab Initio Multiple Spawning (AIMS) using state-averaged complete active space multistate second order perturbation theory [SA-3-CAS(4/4)-MSPT2] which describes both static and dynamic electron correlation effects, providing a balanced description of both the initially prepared bright 1 1 B u (ππ*) state and non-adiabatically coupled dark 2 1 A g state of BD. Importantly, AIMS allows for on-the-fly calculations of experimental observables. We validate our approach by directly simulating the time resolved photoelectron-photoion coincidence spectroscopy results presented in Paper I [A. E. Boguslavskiy et al., J. Chem. Phys. 148, 164302 (2018)], demonstrating excellent agreement with experiment. Our simulations reveal that the initial excitation to the 1 1 B u state rapidly evolves via wavepacket dynamics that follow both bright- and dark-state pathways as well as mixtures of these. In order to test the sensitivity of the AIMS results to the relative ordering of states, we considered two hypothetical scenarios biased toward either the bright 1 B u or the dark 2 1 A g state. In contrast with AIMS/SA-3-CAS(4/4)-MSPT2 simulations, neither of these scenarios yields favorable agreement with experiment. Thus, we conclude that the excited state non-adiabatic dynamics in BD involves both of these ultrafast pathways.

Calculation of decay widths of pp{mu}{sub {nu}}{sub ,J}{sup *} ion in non-adiabatic approach

Energy Technology Data Exchange (ETDEWEB)

Gheisari, R. [Persian Gulf Univ., Physics Dept., Bushehr (Iran, Islamic Republic of)

2009-06-15

We calculate decay widths of the metastable pp{mu}{sub {nu}}{sub ,J}{sup *} molecular ion in non-adiabatic approach. The muonic molecular ion can be formed in collision of the excited p{mu}(2s) atoms with H{sub 2}. Then, the decay of the pp{mu}{sub {nu}}{sub ,J}{sup *} system opens a path for the muon from p{mu}(2s) to p{mu}(1s). We employ trial wave function which includes non-adiabatic terms to calculate some radiationless decay widths. The present results of the widths do not agree well with those given in our previous work, however they are more close to recent data of other researchers. (author)

Particle pitch angle diffusion due to nonadiabatic effects in the plasma sheet

International Nuclear Information System (INIS)

Gray, P.C.; Lee, L.C.

1982-01-01

In order to understand certain aspects of the plasma sheet dynamics, a numerical study of the nonadiabatic behavior of particles in a model field geometry is performed. The particle's magnetic moment as a function of time is calculated for various initial parameters, corresponding to various particle energies and degrees of field curvature. It is shown that the magnetic moment changes as the particle passes through the plasma sheet and that the magnitude of the change is related to the curvature of the field at the middle of the plasma sheet. The relation of the magnitude of the change in magnetic moment to the particle's pitch and phase angles as it passes through the sheet is numerically resolved. The nature of the change may be considered as a mechanism for pitch angle diffusion, and the diffusion coefficient is calculated. This scattering mechanism is significant for plasma sheet ions (1--10 keV) as well as energetic electrons (>100 keV)

Coulomb Repulsion Effect in Two-electron Non-adiabatic Tunneling through a One-level redox Molecule

DEFF Research Database (Denmark)

Medvedev, Igor M.; Kuznetsov, Alexander M.; Ulstrup, Jens

2009-01-01

We investigated Coulomb repulsion effects in nonadiabatic (diabatic) two-electron tunneling through a redox molecule with a single electronic level in a symmetric electrochemical contact under ambient conditions, i.e., room temperature and condensed matter environment. The electrochemical contact...

Broken space-time symmetries and mechanisms of rectification of ac fields by nonlinear (non)adiabatic response

DEFF Research Database (Denmark)

Denisov, S.; Flach, S.; Ovchinnikov, A. A.

2002-01-01

We consider low-dimensional dynamical systems exposed to a heat bath and to additional ac fields. The presence of these ac fields may lead to a breaking of certain spatial or temporal symmetries, which in turn cause nonzero averages of relevant observables. Nonlinear (non)adiabatic response is em...... is employed to explain the effect. We consider a case of a particle in a periodic potential as an example and discuss the relevant symmetry breakings and the mechanisms of rectification of the current in such a system.......We consider low-dimensional dynamical systems exposed to a heat bath and to additional ac fields. The presence of these ac fields may lead to a breaking of certain spatial or temporal symmetries, which in turn cause nonzero averages of relevant observables. Nonlinear (non)adiabatic response...

Levitation of Bose-Einstein condensates induced by macroscopic non-adiabatic quantum tunneling

OpenAIRE

Nakamura, Katsuhiro; Kohi, Akihisa; Yamasaki, Hisatsugu; Perez-Garcia, Victor M.

2006-01-01

We study the dynamics of two-component Bose-Einstein condensates trapped in different vertical positions in the presence of an oscillating magnetic field. It is shown here how tuning appropriately the oscillation frequency of the magnetic field leads to the levitation of the system against gravity. This phenomenon is a manifestation of a macroscopic non-adiabatic tunneling in a system with internal degrees of freedom.

Nonadiabatic dynamics of electron injection into organic molecules

International Nuclear Information System (INIS)

Zhu Li-Ping; Qiu Yu; Tong Guo-Ping

2012-01-01

We numerically investigate the injection process of electrons from metal electrodes to one-dimensional organic molecules by combining the extended Su—Schrieffer—Heeger (SSH) model with a nonadiabatic dynamics method. It is found that a match between the Fermi level of electrodes and the highest occupied molecular orbital (HOMO) or the lowest unoccupied molecular orbital (LUMO) of organic molecules can be greatly affected by the length of the organic chains, which has a great impact on electron injection. The correlation between oligomers and electrodes is found to open more efficient channels for electron injection as compared with that in polymer/electrode structures. For oligomer/electrode structures, we show that the Schottky barrier essentially does not affect the electron injection as the electrode work function is smaller than a critical value. This means that the Schottky barrier is pinned for a small work-function electrode. For polymer/electrode structures, we find that it is possible for the Fermi level of electrodes to be pinned to the polaronic level. The condition under which the Fermi level of electrodes exceeds the polaronic level of polymers is shown to not always lead to spontaneous electron transfer from electrodes to polymers. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

Dynamics of photoionization from molecular electronic wavepacket states in intense pulse laser fields: A nonadiabatic electron wavepacket study.

Science.gov (United States)

Matsuoka, Takahide; Takatsuka, Kazuo

2017-04-07

A theory for dynamics of molecular photoionization from nonadiabatic electron wavepackets driven by intense pulse lasers is proposed. Time evolution of photoelectron distribution is evaluated in terms of out-going electron flux (current of the probability density of electrons) that has kinetic energy high enough to recede from the molecular system. The relevant electron flux is in turn evaluated with the complex-valued electronic wavefunctions that are time evolved in nonadiabatic electron wavepacket dynamics in laser fields. To uniquely rebuild such wavefunctions with its electronic population being lost by ionization, we adopt the complex-valued natural orbitals emerging from the electron density as building blocks of the total wavefunction. The method has been implemented into a quantum chemistry code, which is based on configuration state mixing for polyatomic molecules. Some of the practical aspects needed for its application will be presented. As a first illustrative example, we show the results of hydrogen molecule and its isotope substitutes (HD and DD), which are photoionized by a two-cycle pulse laser. Photon emission spectrum associated with above threshold ionization is also shown. Another example is taken from photoionization dynamics from an excited state of a water molecule. Qualitatively significant effects of nonadiabatic interaction on the photoelectron spectrum are demonstrated.

Non-adiabatic study of the Kepler subgiant KIC 6442183

Directory of Open Access Journals (Sweden)

Grosjean M.

2015-01-01

Full Text Available Thanks to the precision of Kepler observations, [3] were able to measure the linewidth and amplitude of individual modes (including mixed modes in several subgiant power spectra. We perform a forward modelling of a Kepler subgiant based on surface properties and observed frequencies. Non-adiabatic computations including a time- dependent treatment of convection give the lifetimes of radial and non-radial modes. Next, combining the lifetimes and inertias with a stochastic excitation model gives the amplitudes of the modes. We can now directly compare theoretical and observed linewidths and amplitudes of mixed-modes to obtain new constraints on our theoretical models.

Nonadiabatic dynamics in the semiclassical Liouville representation: Locality, transformation theory, and the energy budget

Energy Technology Data Exchange (ETDEWEB)

Martens, Craig C., E-mail: cmartens@uci.edu

2016-12-20

In this paper, we revisit the semiclassical Liouville approach to describing molecular dynamics with electronic transitions using classical trajectories. Key features of the formalism are highlighted. The locality in phase space and presence of nonclassical terms in the generalized Liouville equations are emphasized and discussed in light of trajectory surface hopping methodology. The representation dependence of the coupled semiclassical Liouville equations in the diabatic and adiabatic bases are discussed and new results for the transformation theory of the Wigner functions representing the corresponding density matrix elements given. We show that the diagonal energies of the state populations are not conserved during electronic transitions, as energy is stored in the electronic coherence. We discuss the implications of this observation for the validity of imposing strict energy conservation in trajectory based methods for simulating nonadiabatic processes.

Photoinduced Ultrafast Intramolecular Excited-State Energy Transfer in the Silylene-Bridged Biphenyl and Stilbene (SBS) System: A Nonadiabatic Dynamics Point of View.

Science.gov (United States)

Wang, Jun; Huang, Jing; Du, Likai; Lan, Zhenggang

2015-07-09

The photoinduced intramolecular excited-state energy-transfer (EET) process in conjugated polymers has received a great deal of research interest because of its important role in the light harvesting and energy transport of organic photovoltaic materials in photoelectric devices. In this work, the silylene-bridged biphenyl and stilbene (SBS) system was chosen as a simplified model system to obtain physical insight into the photoinduced intramolecular energy transfer between the different building units of the SBS copolymer. In the SBS system, the vinylbiphenyl and vinylstilbene moieties serve as the donor (D) unit and the acceptor (A) unit, respectively. The ultrafast excited-state dynamics of the SBS system was investigated from the point of view of nonadiabatic dynamics with the surface-hopping method at the TDDFT level. The first two excited states (S1 and S2) are characterized by local excitations at the acceptor (vinylstilbene) and donor (vinylbiphenyl) units, respectively. Ultrafast S2-S1 decay is responsible for the intramolecular D-A excitonic energy transfer. The geometric distortion of the D moiety play an essential role in this EET process, whereas the A moiety remains unchanged during the nonadiabatic dynamics simulation. The present work provides a direct dynamical approach to understand the ultrafast intramolecular energy-transfer dynamics in SBS copolymers and other similar organic photovoltaic copolymers.

Non-adiabatic pressure loss boundary condition for modelling turbocharger turbine pulsating flow

International Nuclear Information System (INIS)

Chiong, M.S.; Rajoo, S.; Romagnoli, A.; Costall, A.W.; Martinez-Botas, R.F.

2015-01-01

Highlights: • Bespoke non-adiabatic pressure loss boundary for pulse flow turbine modelling. • Predictions show convincing results against experimental and literature data. • Predicted pulse pressure propagation is in good agreement with literature data. • New methodology is time efficient and requires minimal geometrical inputs. - Abstract: This paper presents a simplified methodology of pulse flow turbine modelling, as an alternative over the meanline integrated methodology outlined in previous work, in order to make its application to engine cycle simulation codes much more straight forward. This is enabled through the development of a bespoke non-adiabatic pressure loss boundary to represent the turbine rotor. In this paper, turbocharger turbine pulse flow performance predictions are presented along with a comparison of computation duration against the previously established integrated meanline method. Plots of prediction deviation indicate that the mass flow rate and actual power predictions from both methods are highly comparable and are reasonably close to experimental data. However, the new boundary condition required significantly lower computational time and rotor geometrical inputs. In addition, the pressure wave propagation in this simplified unsteady turbine model at different pulse frequencies has also been found to be in agreement with data from the literature, thereby supporting the confidence in its ability to simulate the wave action encountered in turbine pulse flow operation

Variational nonadiabatic dynamics in the moving crude adiabatic representation: Further merging of nuclear dynamics and electronic structure

Science.gov (United States)

Joubert-Doriol, Loïc; Izmaylov, Artur F.

2018-03-01

A new methodology of simulating nonadiabatic dynamics using frozen-width Gaussian wavepackets within the moving crude adiabatic representation with the on-the-fly evaluation of electronic structure is presented. The main feature of the new approach is the elimination of any global or local model representation of electronic potential energy surfaces; instead, the electron-nuclear interaction is treated explicitly using the Gaussian integration. As a result, the new scheme does not introduce any uncontrolled approximations. The employed variational principle ensures the energy conservation and leaves the number of electronic and nuclear basis functions as the only parameter determining the accuracy. To assess performance of the approach, a model with two electronic and two nuclear spacial degrees of freedom containing conical intersections between potential energy surfaces has been considered. Dynamical features associated with nonadiabatic transitions and nontrivial geometric (or Berry) phases were successfully reproduced within a limited basis expansion.

Quantum Mechanics/Molecular Mechanics Free Energy Maps and Nonadiabatic Simulations for a Photochemical Reaction in DNA: Cyclobutane Thymine Dimer.

Science.gov (United States)

Mendieta-Moreno, Jesús I; Trabada, Daniel G; Mendieta, Jesús; Lewis, James P; Gómez-Puertas, Paulino; Ortega, José

2016-11-03

The absorption of ultraviolet radiation by DNA may result in harmful genetic lesions that affect DNA replication and transcription, ultimately causing mutations, cancer, and/or cell death. We analyze the most abundant photochemical reaction in DNA, the cyclobutane thymine dimer, using hybrid quantum mechanics/molecular mechanics (QM/MM) techniques and QM/MM nonadiabatic molecular dynamics. We find that, due to its double helix structure, DNA presents a free energy barrier between nonreactive and reactive conformations leading to the photolesion. Moreover, our nonadiabatic simulations show that most of the photoexcited reactive conformations return to standard B-DNA conformations after an ultrafast nonradiative decay to the ground state. This work highlights the importance of dynamical effects (free energy, excited-state dynamics) for the study of photochemical reactions in biological systems.

A conservative scheme of drift kinetic electrons for gyrokinetic simulation of kinetic-MHD processes in toroidal plasmas

Science.gov (United States)

Bao, J.; Liu, D.; Lin, Z.

2017-10-01

A conservative scheme of drift kinetic electrons for gyrokinetic simulations of kinetic-magnetohydrodynamic processes in toroidal plasmas has been formulated and verified. Both vector potential and electron perturbed distribution function are decomposed into adiabatic part with analytic solution and non-adiabatic part solved numerically. The adiabatic parallel electric field is solved directly from the electron adiabatic response, resulting in a high degree of accuracy. The consistency between electrostatic potential and parallel vector potential is enforced by using the electron continuity equation. Since particles are only used to calculate the non-adiabatic response, which is used to calculate the non-adiabatic vector potential through Ohm's law, the conservative scheme minimizes the electron particle noise and mitigates the cancellation problem. Linear dispersion relations of the kinetic Alfvén wave and the collisionless tearing mode in cylindrical geometry have been verified in gyrokinetic toroidal code simulations, which show that the perpendicular grid size can be larger than the electron collisionless skin depth when the mode wavelength is longer than the electron skin depth.

The quantum dynamics of electronically nonadiabatic chemical reactions

Science.gov (United States)

Truhlar, Donald G.

1993-01-01

Considerable progress was achieved on the quantum mechanical treatment of electronically nonadiabatic collisions involving energy transfer and chemical reaction in the collision of an electronically excited atom with a molecule. In the first step, a new diabatic representation for the coupled potential energy surfaces was created. A two-state diabatic representation was developed which was designed to realistically reproduce the two lowest adiabatic states of the valence bond model and also to have the following three desirable features: (1) it is more economical to evaluate; (2) it is more portable; and (3) all spline fits are replaced by analytic functions. The new representation consists of a set of two coupled diabatic potential energy surfaces plus a coupling surface. It is suitable for dynamics calculations on both the electronic quenching and reaction processes in collisions of Na(3p2p) with H2. The new two-state representation was obtained by a three-step process from a modified eight-state diatomics-in-molecules (DIM) representation of Blais. The second step required the development of new dynamical methods. A formalism was developed for treating reactions with very general basis functions including electronically excited states. Our formalism is based on the generalized Newton, scattered wave, and outgoing wave variational principles that were used previously for reactive collisions on a single potential energy surface, and it incorporates three new features: (1) the basis functions include electronic degrees of freedom, as required to treat reactions involving electronic excitation and two or more coupled potential energy surfaces; (2) the primitive electronic basis is assumed to be diabatic, and it is not assumed that it diagonalizes the electronic Hamiltonian even asymptotically; and (3) contracted basis functions for vibrational-rotational-orbital degrees of freedom are included in a very general way, similar to previous prescriptions for locally

Ultrafast dual photoresponse of isolated biological chromophores: link to the photoinduced mode-specific non-adiabatic dynamics in proteins

DEFF Research Database (Denmark)

Bochenkova, Anastasia; Andersen, Lars Henrik

2013-01-01

The anionic wild-type Green Fluorescent Protein (GFP) chromophore defines the entire class of naturally occurring chromophores, which are based on the oxydized tyrosine side chain. The GFP chromophore exhibits an enriched photoinduced non-adiabatic dynamics in the multiple excited-state decay cha...

On the Magnitude of the Nonadiabatic Error for Highly Coupled Radicals

Science.gov (United States)

Stanton, J. F.

2009-06-01

A review is given of recent advances in the construction of (quasi)diabatic model Hamiltonians and their application to analyzing the spectroscopy of molecules with strong vibronic coupling. A numerical application to the vibronic levels of the BNB radical below 0.6 eV is presented, together with corresponding adiabatic (quantum chemistry) calculations. The agreement with the experimental levels is nearly quantitative with the model Hamiltonian, attesting to the power of the approach. On the contrary, it is also revealed that the magnitude of the nonadiabatic contributions to the zero-point energy and the lowest fundamental frequency of the coupling mode are considerably larger than expected, at least by your narrator.

Nonadiabatic rate constants for proton transfer and proton-coupled electron transfer reactions in solution: Effects of quadratic term in the vibronic coupling expansion.

Science.gov (United States)

Soudackov, Alexander V; Hammes-Schiffer, Sharon

2015-11-21

Rate constant expressions for vibronically nonadiabatic proton transfer and proton-coupled electron transfer reactions are presented and analyzed. The regimes covered include electronically adiabatic and nonadiabatic reactions, as well as high-frequency and low-frequency proton donor-acceptor vibrational modes. These rate constants differ from previous rate constants derived with the cumulant expansion approach in that the logarithmic expansion of the vibronic coupling in terms of the proton donor-acceptor distance includes a quadratic as well as a linear term. The analysis illustrates that inclusion of this quadratic term in the framework of the cumulant expansion framework may significantly impact the rate constants at high temperatures for proton transfer interfaces with soft proton donor-acceptor modes that are associated with small force constants and weak hydrogen bonds. The effects of the quadratic term may also become significant in these regimes when using the vibronic coupling expansion in conjunction with a thermal averaging procedure for calculating the rate constant. In this case, however, the expansion of the coupling can be avoided entirely by calculating the couplings explicitly for the range of proton donor-acceptor distances sampled. The effects of the quadratic term for weak hydrogen-bonding systems are less significant for more physically realistic models that prevent the sampling of unphysical short proton donor-acceptor distances. Additionally, the rigorous relation between the cumulant expansion and thermal averaging approaches is clarified. In particular, the cumulant expansion rate constant includes effects from dynamical interference between the proton donor-acceptor and solvent motions and becomes equivalent to the thermally averaged rate constant when these dynamical effects are neglected. This analysis identifies the regimes in which each rate constant expression is valid and thus will be important for future applications to proton

Nonadiabatic rate constants for proton transfer and proton-coupled electron transfer reactions in solution: Effects of quadratic term in the vibronic coupling expansion

International Nuclear Information System (INIS)

Soudackov, Alexander V.; Hammes-Schiffer, Sharon

2015-01-01

Rate constant expressions for vibronically nonadiabatic proton transfer and proton-coupled electron transfer reactions are presented and analyzed. The regimes covered include electronically adiabatic and nonadiabatic reactions, as well as high-frequency and low-frequency proton donor-acceptor vibrational modes. These rate constants differ from previous rate constants derived with the cumulant expansion approach in that the logarithmic expansion of the vibronic coupling in terms of the proton donor-acceptor distance includes a quadratic as well as a linear term. The analysis illustrates that inclusion of this quadratic term in the framework of the cumulant expansion framework may significantly impact the rate constants at high temperatures for proton transfer interfaces with soft proton donor-acceptor modes that are associated with small force constants and weak hydrogen bonds. The effects of the quadratic term may also become significant in these regimes when using the vibronic coupling expansion in conjunction with a thermal averaging procedure for calculating the rate constant. In this case, however, the expansion of the coupling can be avoided entirely by calculating the couplings explicitly for the range of proton donor-acceptor distances sampled. The effects of the quadratic term for weak hydrogen-bonding systems are less significant for more physically realistic models that prevent the sampling of unphysical short proton donor-acceptor distances. Additionally, the rigorous relation between the cumulant expansion and thermal averaging approaches is clarified. In particular, the cumulant expansion rate constant includes effects from dynamical interference between the proton donor-acceptor and solvent motions and becomes equivalent to the thermally averaged rate constant when these dynamical effects are neglected. This analysis identifies the regimes in which each rate constant expression is valid and thus will be important for future applications to proton

Nonadiabatic Response Model of Laser-Induced Ultrafast π-Electron Rotations in Chiral Aromatic Molecules

International Nuclear Information System (INIS)

Kanno, Manabu; Kono, Hirohiko; Fujimura, Yuichi; Lin, Sheng H.

2010-01-01

We theoretically investigated the nonadiabatic couplings between optically induced π-electron rotations and molecular vibrations in a chiral aromatic molecule irradiated by a nonhelical, linearly polarized laser pulse. The results of wave packet dynamics simulation show that the vibrational amplitudes strongly depend on the initial rotation direction, clockwise or counterclockwise, which is controlled by the polarization direction of the incident pulse. This suggests that attosecond π-electron rotations can be observed by spectroscopic detection of femtosecond molecular vibrations.

Memory effects in nonadiabatic molecular dynamics at metal surfaces

DEFF Research Database (Denmark)

Olsen, Thomas; Schiøtz, Jakob

2010-01-01

We study the effect of temporal correlation in a Langevin equation describing nonadiabatic dynamics at metal surfaces. For a harmonic oscillator, the Langevin equation preserves the quantum dynamics exactly and it is demonstrated that memory effects are needed in order to conserve the ground state...... energy of the oscillator. We then compare the result of Langevin dynamics in a harmonic potential with a perturbative master equation approach and show that the Langevin equation gives a better description in the nonperturbative range of high temperatures and large friction. Unlike the master equation......, this approach is readily extended to anharmonic potentials. Using density functional theory, we calculate representative Langevin trajectories for associative desorption of N-2 from Ru(0001) and find that memory effects lower the dissipation of energy. Finally, we propose an ab initio scheme to calculate...

Nonadiabatic two-electron transfer mediated by an irregular bridge

International Nuclear Information System (INIS)

Petrov, E.G.; Shevchenko, Ye.V.; May, V.

2004-01-01

Nonadiabatic two-electron transfer (TET) mediated by a linear molecular bridge is studied theoretically. Special attention is put on the case of a irregular distribution of bridge site energies as well as on the inter-site Coulomb interaction. Based on the unified description of electron transfer reactions [J. Chem. Phys. 115 (2001) 7107] a closed set of kinetic equations describing the TET process is derived. A reduction of this set to a single exponential donor-acceptor (D-A) TET is performed together with a derivation of an overall D-A TET rate. The latter contains a contribution of the stepwise as well as of the concerted route of D-A TET. The stepwise contribution is determined by two single-electron steps each of them associated with a sequential and a superexchange pathway. A two-electron unistep superexchange transition between the D and A forms the concerted contribution to the overall rate. Both contributions are analyzed in their dependency on the bridge length. The irregular distribution of the bridge site energies as well as the influence of the Coulomb interaction facilitates the D-A TET via a modification of the stepwise and the concerted part of the overall rate. At low temperatures and for short bridges with a single or two units the concerted contribution exceeds the stepwise contribution. If the bridge contains more than two units, the stepwise contribution dominates the overall rate

Nonadiabatic effects in inelastic collisional processes

International Nuclear Information System (INIS)

Belyaev, Andrey K

2009-01-01

The standard adiabatic Born-Oppenheimer approach to inelastic collisional processes is revised. It is shown that the widely used standard interpretation of this approach has fundamental limitations leading to physical artefacts or to uncertainties in numerical calculations due to neglecting the electron translation problem. It is demonstrated that the Born-Oppenheimer approach itself does not have such limitations. The particular full quantum solution of the electron translation problem within the Born-Oppenheimer approach by means of the reprojection procedure is discussed in the paper together with the practical applications.

Nonadiabatic quantum state control of many bosons in few wells

DEFF Research Database (Denmark)

Tichy, Malte C.; Kock Pedersen, Mads; Mølmer, Klaus

2013-01-01

We present a fast scheme for arbitrary unitary control of interacting bosonic atoms in a double well. Assuming fixed interwell tunneling rate and intrawell interaction strength, we control the many-atom state by a discrete sequence of shifts of the single-well energies. For strong interactions......, resonant tunneling transitions implement beam-splitter U(2) rotations among atom number eigenstates, which can be combined and, thus, permit full controllability. By numerically optimizing such sequences of couplings at avoided level crossings, we extend the realm of full controllability to a wide range...... of realistic interaction parameters, while we remain in the simple control space. We demonstrate the efficiency and the high achievable fidelity of our proposal with nonadiabatic population transfer, NOON-state creation, a cnot gate, and a transistorlike, conditional evolution of several atoms....

Nonadiabatic dynamics in intense continuous wave laser fields and real-time observation of the associated wavepacket bifurcation in terms of spectrogram of induced photon emission.

Science.gov (United States)

Mizuno, Yuta; Arasaki, Yasuki; Takatsuka, Kazuo

2016-11-14

We propose a theoretical principle to directly monitor the bifurcation of quantum wavepackets passing through nonadiabatic regions of a molecule that is placed in intense continuous wave (CW) laser fields. This idea makes use of the phenomenon of laser-driven photon emission from molecules that can undergo nonadiabatic transitions between ionic and covalent potential energy surfaces like Li + F - and LiF. The resultant photon emission spectra are of anomalous yet characteristic frequency and intensity, if pumped to an energy level in which the nonadiabatic region is accessible and placed in a CW laser field. The proposed method is designed to take the time-frequency spectrogram with an appropriate time-window from this photon emission to detect the time evolution of the frequency and intensity, which depends on the dynamics and location of the relevant nuclear wavepackets. This method is specifically designed for the study of dynamics in intense CW laser fields and is rather limited in scope than other techniques for femtosecond chemical dynamics in vacuum. The following characteristic features of dynamics can be mapped onto the spectrogram: (1) the period of driven vibrational motion (temporally confined vibrational states in otherwise dissociative channels, the period and other states of which dramatically vary depending on the CW driving lasers applied), (2) the existence of multiple nuclear wavepackets running individually on the field-dressed potential energy surfaces, (3) the time scale of coherent interaction between the nuclear wavepackets running on ionic and covalent electronic states after their branching (the so-called coherence time in the terminology of the theory of nonadiabatic interaction), and so on.

Accurate nonadiabatic quantum dynamics on the cheap: Making the most of mean field theory with master equations

Energy Technology Data Exchange (ETDEWEB)

Kelly, Aaron; Markland, Thomas E., E-mail: tmarkland@stanford.edu [Department of Chemistry, Stanford University, Stanford, California 94305 (United States); Brackbill, Nora [Department of Physics, Stanford University, Stanford, California 94305 (United States)

2015-03-07

In this article, we show how Ehrenfest mean field theory can be made both a more accurate and efficient method to treat nonadiabatic quantum dynamics by combining it with the generalized quantum master equation framework. The resulting mean field generalized quantum master equation (MF-GQME) approach is a non-perturbative and non-Markovian theory to treat open quantum systems without any restrictions on the form of the Hamiltonian that it can be applied to. By studying relaxation dynamics in a wide range of dynamical regimes, typical of charge and energy transfer, we show that MF-GQME provides a much higher accuracy than a direct application of mean field theory. In addition, these increases in accuracy are accompanied by computational speed-ups of between one and two orders of magnitude that become larger as the system becomes more nonadiabatic. This combination of quantum-classical theory and master equation techniques thus makes it possible to obtain the accuracy of much more computationally expensive approaches at a cost lower than even mean field dynamics, providing the ability to treat the quantum dynamics of atomistic condensed phase systems for long times.

Accurate nonadiabatic quantum dynamics on the cheap: making the most of mean field theory with master equations.

Science.gov (United States)

Kelly, Aaron; Brackbill, Nora; Markland, Thomas E

2015-03-07

In this article, we show how Ehrenfest mean field theory can be made both a more accurate and efficient method to treat nonadiabatic quantum dynamics by combining it with the generalized quantum master equation framework. The resulting mean field generalized quantum master equation (MF-GQME) approach is a non-perturbative and non-Markovian theory to treat open quantum systems without any restrictions on the form of the Hamiltonian that it can be applied to. By studying relaxation dynamics in a wide range of dynamical regimes, typical of charge and energy transfer, we show that MF-GQME provides a much higher accuracy than a direct application of mean field theory. In addition, these increases in accuracy are accompanied by computational speed-ups of between one and two orders of magnitude that become larger as the system becomes more nonadiabatic. This combination of quantum-classical theory and master equation techniques thus makes it possible to obtain the accuracy of much more computationally expensive approaches at a cost lower than even mean field dynamics, providing the ability to treat the quantum dynamics of atomistic condensed phase systems for long times.

Non-adiabatic quantum state preparation and quantum state transport in chains of Rydberg atoms

Science.gov (United States)

Ostmann, Maike; Minář, Jiří; Marcuzzi, Matteo; Levi, Emanuele; Lesanovsky, Igor

2017-12-01

Motivated by recent progress in the experimental manipulation of cold atoms in optical lattices, we study three different protocols for non-adiabatic quantum state preparation and state transport in chains of Rydberg atoms. The protocols we discuss are based on the blockade mechanism between atoms which, when excited to a Rydberg state, interact through a van der Waals potential, and rely on single-site addressing. Specifically, we discuss protocols for efficient creation of an antiferromagnetic GHZ state, a class of matrix product states including a so-called Rydberg crystal and for the state transport of a single-qubit quantum state between two ends of a chain of atoms. We identify system parameters allowing for the operation of the protocols on timescales shorter than the lifetime of the Rydberg states while yielding high fidelity output states. We discuss the effect of positional disorder on the resulting states and comment on limitations due to other sources of noise such as radiative decay of the Rydberg states. The proposed protocols provide a testbed for benchmarking the performance of quantum information processing platforms based on Rydberg atoms.

Generalization of the geometric optical series approach for nonadiabatic scattering problems

International Nuclear Information System (INIS)

Herman, M.F.

1982-01-01

The geometric optical series approach of Bremmer is generalized for multisurface nonadiabatic scattering problems. This method yields the formal solution of the Schroedinger equation as an infinite series of multiple integrals. The zeroth order term corresponds to WKB propagation on a single adiabatic surface, while the general Nth order term involves N reflections and/or transitions between surfaces accompanied by ''free,'' single surface semiclassical propagation between the points of reflection and transition. Each term is integrated over all possible transition and reflection points. The adiabatic and diabatic limits of this expression are discussed. Numerical results, in which all reflections are ignored, are presented for curve crossing and noncrossing problems. These results are compared to exact quantum results and are shown to be highly accurate

Complex-valued derivative propagation method with approximate Bohmian trajectories: Application to electronic nonadiabatic dynamics

Science.gov (United States)

Wang, Yu; Chou, Chia-Chun

2018-05-01

The coupled complex quantum Hamilton-Jacobi equations for electronic nonadiabatic transitions are approximately solved by propagating individual quantum trajectories in real space. Equations of motion are derived through use of the derivative propagation method for the complex actions and their spatial derivatives for wave packets moving on each of the coupled electronic potential surfaces. These equations for two surfaces are converted into the moving frame with the same grid point velocities. Excellent wave functions can be obtained by making use of the superposition principle even when nodes develop in wave packet scattering.

Quantum transition probabilities during a perturbing pulse: Differences between the nonadiabatic results and Fermi's golden rule forms

Science.gov (United States)

Mandal, Anirban; Hunt, Katharine L. C.

2018-05-01

For a perturbed quantum system initially in the ground state, the coefficient ck(t) of excited state k in the time-dependent wave function separates into adiabatic and nonadiabatic terms. The adiabatic term ak(t) accounts for the adjustment of the original ground state to form the new ground state of the instantaneous Hamiltonian H(t), by incorporating excited states of the unperturbed Hamiltonian H0 without transitions; ak(t) follows the adiabatic theorem of Born and Fock. The nonadiabatic term bk(t) describes excitation into another quantum state k; bk(t) is obtained as an integral containing the time derivative of the perturbation. The true transition probability is given by |bk(t)|2, as first stated by Landau and Lifshitz. In this work, we contrast |bk(t)|2 and |ck(t)|2. The latter is the norm-square of the entire excited-state coefficient which is used for the transition probability within Fermi's golden rule. Calculations are performed for a perturbing pulse consisting of a cosine or sine wave in a Gaussian envelope. When the transition frequency ωk0 is on resonance with the frequency ω of the cosine wave, |bk(t)|2 and |ck(t)|2 rise almost monotonically to the same final value; the two are intertwined, but they are out of phase with each other. Off resonance (when ωk0 ≠ ω), |bk(t)|2 and |ck(t)|2 differ significantly during the pulse. They oscillate out of phase and reach different maxima but then fall off to equal final values after the pulse has ended, when ak(t) ≡ 0. If ωk0 ω. While the transition probability is rising, the midpoints between successive maxima and minima fit Gaussian functions of the form a exp[-b(t - d)2]. To our knowledge, this is the first analysis of nonadiabatic transition probabilities during a perturbing pulse.

Nonadiabatic calculations for tdμ relevant for muon catalyzed fusion

International Nuclear Information System (INIS)

Szalewicz, K.; Jeziorski, B.

1991-01-01

Due to the mass effect, muonic molecular ions are about 200 times smaller than their electronic counterparts. The proximity of the nuclei in the tdμ ion results in fusion taking place within a picosecond. The properties of this ion are central to understanding the phenomenon of muon catalysis. The authors developed a computational method of solving the nonadiabatic Schroedinger equation for the bound and resonance states of tdμ and its isotopic analogues. The method takes into account both the Coulomb interactions and the strong nuclear forces responsible for the fusion reaction. The wave functions obtained from this method were used to predict very accurately branching ratios and transition rates relevant for various stages of the muon catalytic cycle. Knowledge of these quantities will guide the experiments and help to answer the question of feasibility of net energy production via muon catalysis

Non-adiabatic ab initio molecular dynamics of supersonic beam epitaxy of silicon carbide at room temperature

Energy Technology Data Exchange (ETDEWEB)

Taioli, Simone [Interdisciplinary Laboratory for Computational Science, FBK-Center for Materials and Microsystems and University of Trento, Trento (Italy); Department of Physics, University of Trento, Trento (Italy); Istituto Nazionale di Fisica Nucleare, Sezione di Perugia (Italy); Department of Chemistry, University of Bologna, Bologna (Italy); Garberoglio, Giovanni [Interdisciplinary Laboratory for Computational Science, FBK-Center for Materials and Microsystems and University of Trento, Trento (Italy); Simonucci, Stefano [Interdisciplinary Laboratory for Computational Science, FBK-Center for Materials and Microsystems and University of Trento, Trento (Italy); Istituto Nazionale di Fisica Nucleare, Sezione di Perugia (Italy); Department of Physics, University of Camerino, Camerino (Italy); Beccara, Silvio a [Interdisciplinary Laboratory for Computational Science, FBK-Center for Materials and Microsystems and University of Trento, Trento (Italy); Department of Physics, University of Trento, Trento (Italy); Aversa, Lucrezia [Institute of Materials for Electronics and Magnetism, IMEM-CNR, Trento (Italy); Nardi, Marco [Institute of Materials for Electronics and Magnetism, IMEM-CNR, Trento (Italy); Institut fuer Physik, Humboldt-Universitaet zu Berlin, Berlin (Germany); Verucchi, Roberto [Institute of Materials for Electronics and Magnetism, FBK-CNR, Trento (Italy); Iannotta, Salvatore [Institute of Materials for Electronics and Magnetism, IMEM-CNR, Parma (Italy); Dapor, Maurizio [Interdisciplinary Laboratory for Computational Science, FBK-Center for Materials and Microsystems and University of Trento, Trento (Italy); Department of Materials Engineering and Industrial Technologies, University of Trento, Trento (Italy); Istituto Nazionale di Fisica Nucleare, Sezione di Padova (Italy); and others

2013-01-28

In this work, we investigate the processes leading to the room-temperature growth of silicon carbide thin films by supersonic molecular beam epitaxy technique. We present experimental data showing that the collision of fullerene on a silicon surface induces strong chemical-physical perturbations and, for sufficient velocity, disruption of molecular bonds, and cage breaking with formation of nanostructures with different stoichiometric character. We show that in these out-of-equilibrium conditions, it is necessary to go beyond the standard implementations of density functional theory, as ab initio methods based on the Born-Oppenheimer approximation fail to capture the excited-state dynamics. In particular, we analyse the Si-C{sub 60} collision within the non-adiabatic nuclear dynamics framework, where stochastic hops occur between adiabatic surfaces calculated with time-dependent density functional theory. This theoretical description of the C{sub 60} impact on the Si surface is in good agreement with our experimental findings.

Non-adiabatic description of proton emission from the odd-odd nucleus 130Eu

Directory of Open Access Journals (Sweden)

Patial Monika

2014-03-01

Full Text Available We discuss the non-adiabatic quasiparticle approach for calculating the rotational spectra and decay width of odd-odd proton emitters. The Coriolis effects are incorporated in both the parent and daughter wave functions. Results for the two probable ground states (1+ and 2+ of the proton emitter 130Eu are discussed. With our calculations, we confirm the proton emitting state to be the Iπ = 1+ state, irrespective of the strength of the Coriolis interaction. This study provides us with an opportunity to look into the details of wave functions of deformed odd-odd nuclei to which the proton emission halflives are quite sensitive.

Nonadiabatic Dynamics for Electrons at Second-Order: Real-Time TDDFT and OSCF2.

Science.gov (United States)

Nguyen, Triet S; Parkhill, John

2015-07-14

We develop a new model to simulate nonradiative relaxation and dephasing by combining real-time Hartree-Fock and density functional theory (DFT) with our recent open-systems theory of electronic dynamics. The approach has some key advantages: it has been systematically derived and properly relaxes noninteracting electrons to a Fermi-Dirac distribution. This paper combines the new dissipation theory with an atomistic, all-electron quantum chemistry code and an atom-centered model of the thermal environment. The environment is represented nonempirically and is dependent on molecular structure in a nonlocal way. A production quality, O(N(3)) closed-shell implementation of our theory applicable to realistic molecular systems is presented, including timing information. This scaling implies that the added cost of our nonadiabatic relaxation model, time-dependent open self-consistent field at second order (OSCF2), is computationally inexpensive, relative to adiabatic propagation of real-time time-dependent Hartree-Fock (TDHF) or time-dependent density functional theory (TDDFT). Details of the implementation and numerical algorithm, including factorization and efficiency, are discussed. We demonstrate that OSCF2 approaches the stationary self-consistent field (SCF) ground state when the gap is large relative to k(b)T. The code is used to calculate linear-response spectra including the effects of bath dynamics. Finally, we show how our theory of finite-temperature relaxation can be used to correct ground-state DFT calculations.

Flow of CO2 ethanol and of CO2 methanol in a non-adiabatic microfluidic T-junction at high pressures

NARCIS (Netherlands)

Blanch Ojea, R.; Tiggelaar, Roald M.; Pallares, J.; Grau, F.X.; Gardeniers, Johannes G.E.

2012-01-01

In this work, an experimental investigation of the single- and multiphase flows of two sets of fluids, CO2–ethanol and CO2–methanol, in a non-adiabatic microfluidic T-junction is presented. The operating conditions ranged from 7 to 18 MPa, and from 294 to 474 K. The feed mass fraction of CO2 in the

Nonadiabatic heating of the central plasma sheet at substorm onset

International Nuclear Information System (INIS)

Huang, C.Y.; Frank, L.A.; Rostoker, G.; Fennell, J.; Mitchell, D.G.

1992-01-01

Heating events in the plasma sheet boundary layer and central plasma sheet are found to occur at the onset of expansive phase activity. The main effect is a dramatic increase in plasma temperature, coincident with a partial dipolarization of the magnetic field. Fluxes of energetic particles increase without dispersion during these events which occur at all radial distances up to 23 R E , the apogee of the ISEIE spacecraft. A major difference between these heating events and those observed at geosynchronous distances lies in the heating mechanism which is nonadiabatic beyond 10 R E but may be adiabatic closer to Earth. The energy required to account for the increase in plasma thermal energy is comparable with that required for Joule heating of the ionosphere. The plasma sheet must be considered as a major sink in the energy balance of substorm. The authors estimate lobe magnetic pressures during these events. Changes in lobe pressure are generally not correlated with onsets or intensifications of expansive phase activity

Nonadiabatic quantum dynamics and laser control of Br2 in solid argon.

Science.gov (United States)

Accardi, A; Borowski, A; Kühn, O

2009-07-02

A five-dimensional reaction surface-vibronic coupling model is introduced to describe the B- to C-state predissociation dynamics of Br(2) occupying a double substitutional lattice site in a face-centered cubic argon crystal at low temperatures. The quantum dynamics driven by a Franck-Condon vertical excitation is investigated, revealing the role of matrix cage compression for efficient nonadiabatic transitions. Vibrational preexcitation of the Br(2) bond in the electronic ground state can be used to access a different regime of predissociation which does not require substantial matrix compression because the Franck-Condon window shifts into the energetic range of the B-C level crossing. Using optimal control theory, it is shown how vibrational preexcitation can be achieved via a pump-dump-type mechanism involving the repulsive C state.

Ab initio multiple spawning dynamics study of dimethylnitramine and dimethylnitramine-Fe complex to model their ultrafast nonadiabatic chemistry.

Science.gov (United States)

Bera, Anupam; Ghosh, Jayanta; Bhattacharya, Atanu

2017-07-28

Conical intersections are now firmly established to be the key features in the excited electronic state processes of polyatomic energetic molecules. In the present work, we have explored conical intersection-mediated nonadiabatic chemical dynamics of a simple analogue nitramine molecule, dimethylnitramine (DMNA, containing one N-NO 2 energetic group), and its complex with an iron atom (DMNA-Fe). For this task, we have used the ab initio multiple spawning (AIMS) dynamics simulation at the state averaged-complete active space self-consistent field(8,5)/6-31G(d) level of theory. We have found that DMNA relaxes back to the ground (S 0 ) state following electronic excitation to the S 1 excited state [which is an (n,π*) excited state] with a time constant of approximately 40 fs. This AIMS result is in very good agreement with the previous surface hopping-result and femtosecond laser spectroscopy result. DMNA does not dissociate during this fast internal conversion from the S 1 to the S 0 state. DMNA-Fe also undergoes extremely fast relaxation from the upper S 1 state to the S 0 state; however, this relaxation pathway is dissociative in nature. DMNA-Fe undergoes initial Fe-O, N-O, and N-N bond dissociations during relaxation from the upper S 1 state to the ground S 0 state through the respective conical intersection. The AIMS simulation reveals the branching ratio of these three channels as N-N:Fe-O:N-O = 6:3:1 (based on 100 independent simulations). Furthermore, the AIMS simulation reveals that the Fe-O bond dissociation channel exhibits the fastest (time constant 24 fs) relaxation, while the N-N bond dissociation pathway features the slowest (time constant 128 fs) relaxation. An intermediate time constant (30 fs) is found for the N-O bond dissociation channel. This is the first nonadiabatic chemical dynamics study of metal-contained energetic molecules through conical intersections.

Ab initio multiple spawning dynamics study of dimethylnitramine and dimethylnitramine-Fe complex to model their ultrafast nonadiabatic chemistry

Science.gov (United States)

Bera, Anupam; Ghosh, Jayanta; Bhattacharya, Atanu

2017-07-01

Conical intersections are now firmly established to be the key features in the excited electronic state processes of polyatomic energetic molecules. In the present work, we have explored conical intersection-mediated nonadiabatic chemical dynamics of a simple analogue nitramine molecule, dimethylnitramine (DMNA, containing one N-NO2 energetic group), and its complex with an iron atom (DMNA-Fe). For this task, we have used the ab initio multiple spawning (AIMS) dynamics simulation at the state averaged-complete active space self-consistent field(8,5)/6-31G(d) level of theory. We have found that DMNA relaxes back to the ground (S0) state following electronic excitation to the S1 excited state [which is an (n,π*) excited state] with a time constant of approximately 40 fs. This AIMS result is in very good agreement with the previous surface hopping-result and femtosecond laser spectroscopy result. DMNA does not dissociate during this fast internal conversion from the S1 to the S0 state. DMNA-Fe also undergoes extremely fast relaxation from the upper S1 state to the S0 state; however, this relaxation pathway is dissociative in nature. DMNA-Fe undergoes initial Fe-O, N-O, and N-N bond dissociations during relaxation from the upper S1 state to the ground S0 state through the respective conical intersection. The AIMS simulation reveals the branching ratio of these three channels as N-N:Fe-O:N-O = 6:3:1 (based on 100 independent simulations). Furthermore, the AIMS simulation reveals that the Fe-O bond dissociation channel exhibits the fastest (time constant 24 fs) relaxation, while the N-N bond dissociation pathway features the slowest (time constant 128 fs) relaxation. An intermediate time constant (30 fs) is found for the N-O bond dissociation channel. This is the first nonadiabatic chemical dynamics study of metal-contained energetic molecules through conical intersections.

Generation of helical electron beams by a nonadiabatic gun

International Nuclear Information System (INIS)

Barroso, J.J.; Stellati, C.

1996-01-01

The design of a non-adiabatic gun to produce a 10A, 50kV hollow laminar electron beam for gyrotron applications is reported. The beam is extracted from the emitting ring in a direction parallel to the axial guide magnetic field and then propagates across the radial electric field in the anode gap. The electrons are thereby given a transverse velocity upon passing through the modulation anode region where an electrostatic pumping mechanism takes place, so that a considerable amount of the electron energy is converted to transverse kinetic energy. Such a beam extraction method gives rise to favourable features that are examined throughout the work. The dynamics of hollow electron beams with gyromotion propagating down a cylindrical drift tube are also analysed. Due to the action of the beam's self-space charge field, the transverse velocity spread has an oscillatory behaviour along the drift tube wherein the spatial automodulation period shortens with increasing current. Numerical simulation results indicate that even at a 10A beam current, the resulting transverse velocity spread is still less than the spread for a zero beam current. (UK)

State-to-state time-of-flight measurements of NO scattering from Au(111): direct observation of translation-to-vibration coupling in electronically nonadiabatic energy transfer.

Science.gov (United States)

Golibrzuch, Kai; Shirhatti, Pranav R; Altschäffel, Jan; Rahinov, Igor; Auerbach, Daniel J; Wodtke, Alec M; Bartels, Christof

2013-09-12

Translational motion is believed to be a spectator degree of freedom in electronically nonadiabatic vibrational energy transfer between molecules and metal surfaces, but the experimental evidence available to support this view is limited. In this work, we have experimentally determined the translational inelasticity in collisions of NO molecules with a single-crystal Au(111) surface-a system with strong electronic nonadiabaticity. State-to-state molecular beam surface scattering was combined with an IR-UV double resonance scheme to obtain high-resolution time-of-flight data. The measurements include vibrationally elastic collisions (v = 3→3, 2→2) as well as collisions where one or two quanta of molecular vibration are excited (2→3, 2→4) or de-excited (2→1, 3→2, 3→1). In addition, we have carried out comprehensive measurements of the effects of rotational excitation on the translational energy of the scattered molecules. We find that under all conditions of this work, the NO molecules lose a large fraction (∼0.45) of their incidence translational energy to the surface. Those molecules that undergo vibrational excitation (relaxation) during the collision recoil slightly slower (faster) than vibrationally elastically scattered molecules. The amount of translational energy change depends on the surface temperature. The translation-to-rotation coupling, which is well-known for v = 0→0 collisions, is found to be significantly weaker for vibrationally inelastic than elastic channels. Our results clearly show that the spectator view of the translational motion in electronically nonadiabatic vibrational energy transfer between NO and Au(111) is only approximately correct.

Dynamical mechanism of charge separation by photoexcited generation of proton–electron pairs in organic molecular systems. A nonadiabatic electron wavepacket dynamics study

Energy Technology Data Exchange (ETDEWEB)

Yamamoto, Kentaro, E-mail: kyamamoto@fukui.kyoto-u.ac.jp; Takatsuka, Kazuo, E-mail: kaztak@fukui.kyoto-u.ac.jp

2016-08-22

Graphical abstract: Asymptotic biradical state produced by the excited-state coupled proton–electron transfer (CPET), resulting in charge separation (proton–electron pair creation) on a proton–electron acceptor A, in a series of photochemical systems generally denoted as X–Mn–OH{sub 2}⋯A, where X = (OH, Ca(OH){sub 3}) and A = (N-methylformamidine, guanidine, imidazole, or ammonia clusters). - Abstract: In this perspective article, we review, along with presenting new results, a series of our theoretical analyses on the excited-state mechanism of charge separation (proton–electron pair creation) relevant to the photoinduced water-splitting reaction (2H{sub 2}O → 4H{sup +} + 4e{sup −} + O{sub 2}) in organic and biological systems, which quite often includes Mn clusters in various molecular configurations. The present mechanism is conceived to be universal in the triggering process of the photoexcited water splitting dynamics. In other words, any Mn-based catalytic charge separation is quite likely to be initiated according to this mechanism. As computationally tractable yet realistic models, we examine a series of systems generally expressed as X–Mn–OH{sub 2}⋯A, where X = (OH, Ca(OH){sub 3}) and A = (N-methylformamidine, guanidine, imidazole or ammonia cluster) in terms of the theory of nonadiabatic electron wavepacket dynamics. We first find both an electron and a proton are simultaneously transferred to the acceptors through conical intersections upon photoexcitation. In this mechanism, the electron takes different pathways from that of the proton and reaches the densely lying Rydberg-like states of the acceptors in the end, thereby inducing charge separation. Therefore the presence of the Rydberg-like diffused unoccupied states as an electron acceptor is critical for this reaction to proceed. We also have found another crucial nonadiabatic process that deteriorates the efficiency of charge separation by rendering the created pair of proton

The effect of nonadiabaticity on the efficiency of quantum memory based on an optical cavity

Science.gov (United States)

Veselkova, N. G.; Sokolov, I. V.

2017-07-01

Quantum efficiency is an important characteristic of quantum memory devices that are aimed at recording the quantum state of light signals and its storing and reading. In the case of memory based on an ensemble of cold atoms placed in an optical cavity, the efficiency is restricted, in particular, by relaxation processes in the system of active atomic levels. We show how the effect of the relaxation on the quantum efficiency can be determined in a regime of the memory usage in which the evolution of signals in time is not arbitrarily slow on the scale of the field lifetime in the cavity and when the frequently used approximation of the adiabatic elimination of the quantized cavity mode field cannot be applied. Taking into account the effect of the nonadiabaticity on the memory quality is of interest in view of the fact that, in order to increase the field-medium coupling parameter, a higher cavity quality factor is required, whereas storing and processing of sequences of many signals in the memory implies that their duration is reduced. We consider the applicability of the well-known efficiency estimates via the system cooperativity parameter and estimate a more general form. In connection with the theoretical description of the memory of the given type, we also discuss qualitative differences in the behavior of a random source introduced into the Heisenberg-Langevin equations for atomic variables in the cases of a large and a small number of atoms.

Calculations of non-adiabatic couplings within equation-of-motion coupled-cluster framework: Theory, implementation, and validation against multi-reference methods

Science.gov (United States)

Faraji, Shirin; Matsika, Spiridoula; Krylov, Anna I.

2018-01-01

We report an implementation of non-adiabatic coupling (NAC) forces within the equation-of-motion coupled-cluster with single and double excitations (EOM-CCSD) framework via the summed-state approach. Using illustrative examples, we compare NAC forces computed with EOM-CCSD and multi-reference (MR) wave functions (for selected cases, we also consider configuration interaction singles). In addition to the magnitude of the NAC vectors, we analyze their direction, which is important for the calculations of the rate of non-adiabatic transitions. Our benchmark set comprises three doublet radical-cations (hexatriene, cyclohexadiene, and uracil), neutral uracil, and sodium-doped ammonia clusters. When the characters of the states agree among different methods, we observe good agreement between the respective NAC vectors, both in the Franck-Condon region and away. In the cases of large discrepancies between the methods, the disagreement can be attributed to the difference in the states' character, which, in some cases, is very sensitive to electron correlation, both within single-reference and multi-reference frameworks. The numeric results confirm that the accuracy of NAC vectors depends critically on the quality of the underlying wave functions. Within their domain of applicability, EOM-CC methods provide a viable alternative to MR approaches.

Spin-Label CW Microwave Power Saturation and Rapid Passage with Triangular Non-Adiabatic Rapid Sweep (NARS) and Adiabatic Rapid Passage (ARP) EPR Spectroscopy

Science.gov (United States)

Kittell, Aaron W.; Hyde, James S.

2015-01-01

Non-adiabatic rapid passage (NARS) electron paramagnetic resonance (EPR) spectroscopy was introduced by Kittell, A.W., Camenisch, T.G., Ratke, J.J. Sidabras, J.W., Hyde, J.S., 2011 as a general purpose technique to collect the pure absorption response. The technique has been used to improve sensitivity relative to sinusoidal magnetic field modulation, increase the range of inter-spin distances that can be measured under near physiological conditions, and enhance spectral resolution in copper (II) spectra. In the present work, the method is extended to CW microwave power saturation of spin-labeled T4 Lysozyme (T4L). As in the cited papers, rapid triangular sweep of the polarizing magnetic field was superimposed on slow sweep across the spectrum. Adiabatic rapid passage (ARP) effects were encountered in samples undergoing very slow rotational diffusion as the triangular magnetic field sweep rate was increased. The paper reports results of variation of experimental parameters at the interface of adiabatic and non-adiabatic rapid sweep conditions. Comparison of the forward (up) and reverse (down) triangular sweeps is shown to be a good indicator of the presence of rapid passage effects. Spectral turning points can be distinguished from spectral regions between turning points in two ways: differential microwave power saturation and differential passage effects. Oxygen accessibility data are shown under NARS conditions that appear similar to conventional field modulation data. However, the sensitivity is much higher, permitting, in principle, experiments at substantially lower protein concentrations. Spectral displays were obtained that appear sensitive to rotational diffusion in the range of rotational correlation times of 10−3 to 10−7 s in a manner that is analogous to saturation transfer spectroscopy. PMID:25917132

Determination of lifetimes and nonadiabatic correlations from measured dipole polarizabilities

International Nuclear Information System (INIS)

Curtis, Lorenzo J

2007-01-01

In atomic systems for which the total oscillator strength of excitations from the ground state is dominated by the transition to the lowest resonance level, the f-sum rule provides a bracketing inequality connecting the lifetime τ of that level to the dipole polarizability α d . This relationship has been used previously to deduce α d from τ. It is shown here that improved spectroscopic accuracies now permit this procedure to be inverted, with τ deduced from a value for α d obtained spectroscopically using the core polarization model. A similar quantitative relationship exists connecting the nonadiabatic correlation factor β to τ, and thus also to α d . The method is applied to a recent measurement of α d for Kr 6+ to obtain the values τ(4s4p 1 P 1 ) 0.096 ± 0.003 ns and β(Kr 6+ ) = 1.71 ± 0.03a 5 0 . It is shown that the use of this method to make precision lifetime determinations for a small number of ions in an isoelectronic sequence permits the exploitation of observed semiempirical regularities to specify the lifetimes of all ions in that sequence

Nonadiabatic semiclassical dynamics in the mixed quantum-classical initial value representation

Science.gov (United States)

Church, Matthew S.; Hele, Timothy J. H.; Ezra, Gregory S.; Ananth, Nandini

2018-03-01

We extend the Mixed Quantum-Classical Initial Value Representation (MQC-IVR), a semiclassical method for computing real-time correlation functions, to electronically nonadiabatic systems using the Meyer-Miller-Stock-Thoss (MMST) Hamiltonian in order to treat electronic and nuclear degrees of freedom (dofs) within a consistent dynamic framework. We introduce an efficient symplectic integration scheme, the MInt algorithm, for numerical time evolution of the phase space variables and monodromy matrix under the non-separable MMST Hamiltonian. We then calculate the probability of transmission through a curve crossing in model two-level systems and show that MQC-IVR reproduces quantum-limit semiclassical results in good agreement with exact quantum methods in one limit, and in the other limit yields results that are in keeping with classical limit semiclassical methods like linearized IVR. Finally, exploiting the ability of the MQC-IVR to quantize different dofs to different extents, we present a detailed study of the extents to which quantizing the nuclear and electronic dofs improves numerical convergence properties without significant loss of accuracy.

Nonadiabatic effects in the Quantum Hall regime

International Nuclear Information System (INIS)

Page, D.A.; Brown, E.

1993-01-01

The authors consider the effect of a finite electric field on the states of a Bloch electron in two dimensions, with a uniform magnetic field present. They make use of the concept of electric time translation symmetry and treat the electric and magnetic fields symmetrically in a time dependent formalism. In addition to a wave vector k, the states are characterized by a frequency specifying the behavior under electric time translations. An effective Hamiltonian is employed to obtain the splitting of an isolated Bloch band into open-quotes frequencyclose quotes subbands. The time-averaged velocity and energy of the states are expressed in terms of the frequency dispersion. The relationship to the Stark ladder eigenstates in a scalar potential representation of the electric field is examined. This is seen to justify the use of the averaged energy in determining occupation of the states. In the weak electric field (adiabatic) limit, an expression is recovered for the quantized Hall conductivity of a magnetic subband as a topological invariant. A numerical procedure is outlined and results obtained over a range of electric field strengths. A transition between strong and weak field regimes is seen, with level repulsions between the frequencies playing an important role. The numerical results show how the magnetic subband structure and quantized Hall conductivity emerge as the electric field becomes weaker. In this regime, the behavior can be understood by comparison to the predictions of the adiabatic approximation. The latter predicts crossings in the frequencies at certain locations in wave vector space. Nonadiabatic effects are seen to produce gaps in the frequency spectrum at these locations. 35 refs., 14 figs

Tensor-Train Split-Operator Fourier Transform (TT-SOFT) Method: Multidimensional Nonadiabatic Quantum Dynamics.

Science.gov (United States)

Greene, Samuel M; Batista, Victor S

2017-09-12

We introduce the "tensor-train split-operator Fourier transform" (TT-SOFT) method for simulations of multidimensional nonadiabatic quantum dynamics. TT-SOFT is essentially the grid-based SOFT method implemented in dynamically adaptive tensor-train representations. In the same spirit of all matrix product states, the tensor-train format enables the representation, propagation, and computation of observables of multidimensional wave functions in terms of the grid-based wavepacket tensor components, bypassing the need of actually computing the wave function in its full-rank tensor product grid space. We demonstrate the accuracy and efficiency of the TT-SOFT method as applied to propagation of 24-dimensional wave packets, describing the S 1 /S 2 interconversion dynamics of pyrazine after UV photoexcitation to the S 2 state. Our results show that the TT-SOFT method is a powerful computational approach for simulations of quantum dynamics of polyatomic systems since it avoids the exponential scaling problem of full-rank grid-based representations.

Two-level system in spin baths: Non-adiabatic dynamics and heat transport

Science.gov (United States)

Segal, Dvira

2014-04-01

We study the non-adiabatic dynamics of a two-state subsystem in a bath of independent spins using the non-interacting blip approximation, and derive an exact analytic expression for the relevant memory kernel. We show that in the thermodynamic limit, when the subsystem-bath coupling is diluted (uniformly) over many (infinite) degrees of freedom, our expression reduces to known results, corresponding to the harmonic bath with an effective, temperature-dependent, spectral density function. We then proceed and study the heat current characteristics in the out-of-equilibrium spin-spin-bath model, with a two-state subsystem bridging two thermal spin-baths of different temperatures. We compare the behavior of this model to the case of a spin connecting boson baths, and demonstrate pronounced qualitative differences between the two models. Specifically, we focus on the development of the thermal diode effect, and show that the spin-spin-bath model cannot support it at weak (subsystem-bath) coupling, while in the intermediate-strong coupling regime its rectifying performance outplays the spin-boson model.

Non-adiabatic quantum evolution: The S matrix as a geometrical phase factor

Energy Technology Data Exchange (ETDEWEB)

Saadi, Y., E-mail: S_yahiadz@yahoo.fr [Laboratoire de Physique Quantique et Systèmes Dynamiques, Faculté des Sciences, Université Ferhat Abbas de Sétif, Sétif 19000 (Algeria); Maamache, M. [Laboratoire de Physique Quantique et Systèmes Dynamiques, Faculté des Sciences, Université Ferhat Abbas de Sétif, Sétif 19000 (Algeria)

2012-03-19

We present a complete derivation of the exact evolution of quantum mechanics for the case when the underlying spectrum is continuous. We base our discussion on the use of the Weyl eigendifferentials. We show that a quantum system being in an eigenstate of an invariant will remain in the subspace generated by the eigenstates of the invariant, thereby acquiring a generalized non-adiabatic or Aharonov–Anandan geometric phase linked to the diagonal element of the S matrix. The modified Pöschl–Teller potential and the time-dependent linear potential are worked out as illustrations. -- Highlights: ► In this Letter we study the exact quantum evolution for continuous spectra problems. ► We base our discussion on the use of the Weyl eigendifferentials. ► We give a generalized Lewis and Riesenfeld phase for continuous spectra. ► This generalized phase or Aharonov–Anandan geometric phase is linked to the S matrix. ► The modified Pöschl–Teller and the linear potential are worked out as illustrations.

Two-level system in spin baths: Non-adiabatic dynamics and heat transport

Energy Technology Data Exchange (ETDEWEB)

Segal, Dvira [Chemical Physics Theory Group, Department of Chemistry, University of Toronto, 80 Saint George St., Toronto, Ontario M5S 3H6 (Canada)

2014-04-28

We study the non-adiabatic dynamics of a two-state subsystem in a bath of independent spins using the non-interacting blip approximation, and derive an exact analytic expression for the relevant memory kernel. We show that in the thermodynamic limit, when the subsystem-bath coupling is diluted (uniformly) over many (infinite) degrees of freedom, our expression reduces to known results, corresponding to the harmonic bath with an effective, temperature-dependent, spectral density function. We then proceed and study the heat current characteristics in the out-of-equilibrium spin-spin-bath model, with a two-state subsystem bridging two thermal spin-baths of different temperatures. We compare the behavior of this model to the case of a spin connecting boson baths, and demonstrate pronounced qualitative differences between the two models. Specifically, we focus on the development of the thermal diode effect, and show that the spin-spin-bath model cannot support it at weak (subsystem-bath) coupling, while in the intermediate-strong coupling regime its rectifying performance outplays the spin-boson model.

Zurek–Kibble Symmetry Breaking Process in Superconducting Rings; Spontaneous Fluxon Formation in Annular Josephson Tunnel Junctions

DEFF Research Database (Denmark)

Aarøe, Morten; Monaco, Roberto; Dmitriev, P

2007-01-01

We report on new investigations of spontaneous symmetry breaking in non-adiabatic phase transitions. This Zurek-Kibble (ZK) process is mimicked in solid state systems by trapping of magnetic flux quanta, fluxons, in a long annular Josephson tunnel junction quenched through the normal-superconducting...

Imaging correlated three-particle continuum states. Experiment and theory on the non-adiabatic projection of bound triatomic hydrogen into three separated atoms

International Nuclear Information System (INIS)

Fechner, Peer Cornelis

2015-01-01

The central topic of this thesis is the experimental observation and the theoretical modeling of non-adiabatic three-body dissociation of H_3 and D_3 neutral triatomic hydrogen molecules. Our goal is to lend a meaning to the observed momentum vector correlation (MVC) of the three emerging ground state hydrogen atoms, for example H_3→H(1s)+H(1s)+H(1s), in terms of symmetries of the nuclear molecular wave function and of the non-adiabatic coupling which initiates this decay. In many experiments carried out over the years, a wealth of state specific MVCs was collected by different research groups. The MVCs are imaged in form of so-called Dalitz plots which show a rich structure of maxima and nodal lines, depending on the initial state of the triatomic hydrogen neutral. Theory was slow to catch up with experiment and only by this year, 2015, a general agreement was accomplished. Nevertheless, these models lack of an easy understanding of the underlying physics as many numerical calculations are involved. The theoretical model presented in this thesis follows a different approach which is more guided by the imaging character of our experiments. We concentrate on a rather qualitative treatment by limiting ourselves to the essential ingredients only. This proceeding contributes to giving a physical interpretation of the structures in the Dalitz plots in the following form: Three-particle coincident imaging offers a direct view of the emerging spatial continuum wave function of a predissociating triatomic molecule as it evolves from molecular spatial dimensions into the realm of independent free particles. This latter result is discussed in the context of the so-called Imaging Theorem, the second main part of this work. A third major part of this thesis pertains to obtaining molecular momentum wave functions in separated degrees-of-freedom via Fourier transformation. Even for triatomic hydrogen - the most simple polyatomic molecule - this is a challenging task. The

Deep proton tunneling in the electronically adiabatic and non-adiabatic limits: Comparison of the quantum and classical treatment of donor-acceptor motion in a protein environment

Energy Technology Data Exchange (ETDEWEB)

Benabbas, Abdelkrim; Salna, Bridget; Sage, J. Timothy; Champion, Paul M., E-mail: champ@neu.edu [Department of Physics and Center for Interdisciplinary Research on Complex Systems,Northeastern University, Boston, Massachusetts 02115 (United States)

2015-03-21

Analytical models describing the temperature dependence of the deep tunneling rate, useful for proton, hydrogen, or hydride transfer in proteins, are developed and compared. Electronically adiabatic and non-adiabatic expressions are presented where the donor-acceptor (D-A) motion is treated either as a quantized vibration or as a classical “gating” distribution. We stress the importance of fitting experimental data on an absolute scale in the electronically adiabatic limit, which normally applies to these reactions, and find that vibrationally enhanced deep tunneling takes place on sub-ns timescales at room temperature for typical H-bonding distances. As noted previously, a small room temperature kinetic isotope effect (KIE) does not eliminate deep tunneling as a major transport channel. The quantum approach focuses on the vibrational sub-space composed of the D-A and hydrogen atom motions, where hydrogen bonding and protein restoring forces quantize the D-A vibration. A Duschinsky rotation is mandated between the normal modes of the reactant and product states and the rotation angle depends on the tunneling particle mass. This tunnel-mass dependent rotation contributes substantially to the KIE and its temperature dependence. The effect of the Duschinsky rotation is solved exactly to find the rate in the electronically non-adiabatic limit and compared to the Born-Oppenheimer (B-O) approximation approach. The B-O approximation is employed to find the rate in the electronically adiabatic limit, where we explore both harmonic and quartic double-well potentials for the hydrogen atom bound states. Both the electronically adiabatic and non-adiabatic rates are found to diverge at high temperature unless the proton coupling includes the often neglected quadratic term in the D-A displacement from equilibrium. A new expression is presented for the electronically adiabatic tunnel rate in the classical limit for D-A motion that should be useful to experimentalists working

A relation between the rotational g-factor and the electric dipole moment of a diatomic molecule

DEFF Research Database (Denmark)

Sauer, Stephan P. A.

1998-01-01

The relation between the rotational g-factor and the electric dipole moment of a diatomic molecule is investigated. An explicit expression for the irreducible nonadiabatic contribution in terms of excited electronic states is derived. The importance of this expression for the analysis of vibration...

Excited state non-adiabatic dynamics of the smallest polyene, trans 1,3-butadiene. I. Time-resolved photoelectron-photoion coincidence spectroscopy

Science.gov (United States)

Boguslavskiy, Andrey E.; Schalk, Oliver; Gador, Niklas; Glover, William J.; Mori, Toshifumi; Schultz, Thomas; Schuurman, Michael S.; Martínez, Todd J.; Stolow, Albert

2018-04-01

The ultrafast excited state dynamics of the smallest polyene, trans-1,3-butadiene, were studied by femtosecond time-resolved photoelectron-photoion coincidence (TRPEPICO) spectroscopy. The evolution of the excited state wavepacket, created by pumping the bright 1Bu (ππ*) electronic state at its origin of 216 nm, is projected via one- and two-photon ionization at 267 nm onto several ionization continua. The results are interpreted in terms of Koopmans' correlations and Franck-Condon factors for the excited and cationic states involved. The known predissociative character of the cation excited states is utilized to assign photoelectron bands to specific continua using TRPEPICO spectroscopy. This permits us to report the direct observation of the famously elusive S1(21Ag) dark electronic state during the internal conversion of trans 1,3-butadiene. Our phenomenological analysis permits the spectroscopic determination of several important time constants. We report the overall decay lifetimes of the 11Bu and 21Ag states and observe the re-appearance of the hot ground state molecule. We argue that the apparent dephasing time of the S2(11Bu) state, which leads to the extreme breadth of the absorption spectrum, is principally due to large amplitude torsional motion on the 1Bu surface in conjunction with strong non-adiabatic couplings via conical intersections, whereupon nuclear wavepacket revivals to the initial Franck-Condon region become effectively impossible. In Paper II [W. J. Glover et al., J. Chem. Phys. 148, 164303 (2018)], ab initio multiple spawning is used for on-the-fly computations of the excited state non-adiabatic wavepacket dynamics and their associated TRPEPICO observables, allowing for direct comparisons of experiment with theory.

Nonadiabatic laser-induced alignment of molecules: Reconstructing ⟨ θ⟩ directly from ⟨ θ2D⟩ by Fourier analysis.

Science.gov (United States)

Søndergaard, Anders Aspegren; Shepperson, Benjamin; Stapelfeldt, Henrik

2017-07-07

We present an efficient, noise-robust method based on Fourier analysis for reconstructing the three-dimensional measure of the alignment degree, ⟨cos 2 θ⟩, directly from its two-dimensional counterpart, ⟨cos 2 θ 2D ⟩. The method applies to nonadiabatic alignment of linear molecules induced by a linearly polarized, nonresonant laser pulse. Our theoretical analysis shows that the Fourier transform of the time-dependent ⟨cos 2 θ 2D ⟩ trace over one molecular rotational period contains additional frequency components compared to the Fourier transform of ⟨cos 2 θ⟩. These additional frequency components can be identified and removed from the Fourier spectrum of ⟨cos 2 θ 2D ⟩. By rescaling of the remaining frequency components, the Fourier spectrum of ⟨cos 2 θ⟩ is obtained and, finally, ⟨cos 2 θ⟩ is reconstructed through inverse Fourier transformation. The method allows the reconstruction of the ⟨cos 2 θ⟩ trace from a measured ⟨cos 2 θ 2D ⟩ trace, which is the typical observable of many experiments, and thereby provides direct comparison to calculated ⟨cos 2 θ⟩ traces, which is the commonly used alignment metric in theoretical descriptions. We illustrate our method by applying it to the measurement of nonadiabatic alignment of I 2 molecules. In addition, we present an efficient algorithm for calculating the matrix elements of cos 2 θ 2D and any other observable in the symmetric top basis. These matrix elements are required in the rescaling step, and they allow for highly efficient numerical calculation of ⟨cos 2 θ 2D ⟩ and ⟨cos 2 θ⟩ in general.

An accurate full-dimensional potential energy surface for H-Au(111): Importance of nonadiabatic electronic excitation in energy transfer and adsorption.

Science.gov (United States)

Janke, Svenja M; Auerbach, Daniel J; Wodtke, Alec M; Kandratsenka, Alexander

2015-09-28

We have constructed a potential energy surface (PES) for H-atoms interacting with fcc Au(111) based on fitting the analytic form of the energy from Effective Medium Theory (EMT) to ab initio energy values calculated with density functional theory. The fit used input from configurations of the H-Au system with Au atoms at their lattice positions as well as configurations with the Au atoms displaced from their lattice positions. It reproduces the energy, in full dimension, not only for the configurations used as input but also for a large number of additional configurations derived from ab initio molecular dynamics (AIMD) trajectories at finite temperature. Adiabatic molecular dynamics simulations on this PES reproduce the energy loss behavior of AIMD. EMT also provides expressions for the embedding electron density, which enabled us to develop a self-consistent approach to simulate nonadiabatic electron-hole pair excitation and their effect on the motion of the incident H-atoms. For H atoms with an energy of 2.7 eV colliding with Au, electron-hole pair excitation is by far the most important energy loss pathway, giving an average energy loss ≈3 times that of the adiabatic case. This increased energy loss enhances the probability of the H-atom remaining on or in the Au slab by a factor of 2. The most likely outcome for H-atoms that are not scattered also depends prodigiously on the energy transfer mechanism; for the nonadiabatic case, more than 50% of the H-atoms which do not scatter are adsorbed on the surface, while for the adiabatic case more than 50% pass entirely through the 4 layer simulation slab.

Quantum dynamics in nanoscale magnets in dissipative environments

NARCIS (Netherlands)

Miyashita, S; Saito, K; Kobayashi, H.; de Raedt, H.A.

2000-01-01

In discrete energy structure of nanoscale magnets, nonadiabatic transitions at avoided level crossings lead to fundamental processes of dynamics of magnetizations. The thermal environment causes dissipative effects on these processes. In this paper we review the features of the nonadiabatic

Signatures of non-adiabatic dynamics in the fine-structure state distributions of the OH(X~/A~) products in the B-band photodissociation of H2O

International Nuclear Information System (INIS)

Zhou, Linsen; Xie, Daiqian; Guo, Hua

2015-01-01

A detailed quantum mechanical characterization of the photodissociation dynamics of H 2 O at 121.6 nm is presented. The calculations were performed using a full-dimensional wave packet method on coupled potential energy surfaces of all relevant electronic states. Our state-to-state model permits a detailed analysis of the OH(X ~ /A ~ ) product fine-structure populations as a probe of the non-adiabatic dissociation dynamics. The calculated rotational state distributions of the two Λ-doublet levels of OH(X ~ , v = 0) exhibit very different characteristics. The A′ states, produced mostly via the B ~ →X ~ conical intersection pathway, have significantly higher populations than the A″ counterparts, which are primarily from the B ~ →A ~ Renner-Teller pathway. The former features a highly inverted and oscillatory rotational state distribution, while the latter has a smooth distribution with much less rotational excitation. In good agreement with experiment, the calculated total OH(X ~ ) rotational state distribution and anisotropy parameters show clear even-odd oscillations, which can be attributed to a quantum mechanical interference between waves emanating from the HOH and HHO conical intersections in the B ~ →X ~ non-adiabatic pathway. On the other hand, the experiment-theory agreement for the OH(A ~ ) fragment is also satisfactory, although some small quantitative differences suggest remaining imperfections of the ab initio based potential energy surfaces

Signatures of non-adiabatic dynamics in the fine-structure state distributions of the OH(X̃/Ã) products in the B-band photodissociation of H2O.

Science.gov (United States)

Zhou, Linsen; Xie, Daiqian; Guo, Hua

2015-03-28

A detailed quantum mechanical characterization of the photodissociation dynamics of H2O at 121.6 nm is presented. The calculations were performed using a full-dimensional wave packet method on coupled potential energy surfaces of all relevant electronic states. Our state-to-state model permits a detailed analysis of the OH(X̃/Ã) product fine-structure populations as a probe of the non-adiabatic dissociation dynamics. The calculated rotational state distributions of the two Λ-doublet levels of OH(X̃, v = 0) exhibit very different characteristics. The A' states, produced mostly via the B̃→X̃ conical intersection pathway, have significantly higher populations than the A″ counterparts, which are primarily from the B̃→Ã Renner-Teller pathway. The former features a highly inverted and oscillatory rotational state distribution, while the latter has a smooth distribution with much less rotational excitation. In good agreement with experiment, the calculated total OH(X̃) rotational state distribution and anisotropy parameters show clear even-odd oscillations, which can be attributed to a quantum mechanical interference between waves emanating from the HOH and HHO conical intersections in the B̃→X̃ non-adiabatic pathway. On the other hand, the experiment-theory agreement for the OH(Ã) fragment is also satisfactory, although some small quantitative differences suggest remaining imperfections of the ab initio based potential energy surfaces.

Relational Processing Following Stroke

Science.gov (United States)

Andrews, Glenda; Halford, Graeme S.; Shum, David; Maujean, Annick; Chappell, Mark; Birney, Damian

2013-01-01

The research examined relational processing following stroke. Stroke patients (14 with frontal, 30 with non-frontal lesions) and 41 matched controls completed four relational processing tasks: sentence comprehension, Latin square matrix completion, modified Dimensional Change Card Sorting, and n-back. Each task included items at two or three…

Nonequilibrium process of self-gravitating N-body systems and quasi-equilibrium structure using normalized q-expectation values for Tsallis' generalized entropy

International Nuclear Information System (INIS)

Komatsu, Nobuyoshi; Kiwata, Takahiro; Kimura, Shigeo

2010-01-01

To clarify the nonequilibrium processes of self-gravitating systems, we examine a system enclosed in a spherical container with reflecting walls, by N-body simulations. To simulate nonequilibrium processes, we consider loss of energy through the reflecting wall, i.e., a particle reflected at a non-adiabatic wall is cooled to mimic energy loss. We also consider quasi-equilibrium structures of stellar polytropes to compare with the nonequilibrium process, where the quasi-equilibrium structure is obtained from an extremum-state of Tsallis' entropy. Consequently, we numerically show that, with increasing cooling rates, the dependence of the temperature on energy, i.e., the ε-T curve, varies from that of microcanonical ensembles (or isothermal spheres) to a common curve. The common curve appearing in the nonequilibrium process agrees well with an ε-T curve for a quasi-equilibrium structure of the stellar polytrope, especially for the polytrope index n ∼ 5. In fact, for n > 5, the stellar polytrope within an adiabatic wall exhibits gravothermal instability [Taruya, Sakagami, Physica A, 322 (2003) 285]. The present study indicates that the stellar polytrope with n ∼ 5 likely plays an important role in quasi-attractors of the nonequilibrium process in self-gravitating systems with non-adiabatic walls.

Dynamics of elementary processes in the gas phase O2 and CO

International Nuclear Information System (INIS)

Bacchus-Montabonel, M.C.; Tergiman, Y.S.; Vaeck, N.; Baloitcha, E.; Desouter-Lecomte, M.

2002-01-01

Complex reaction mechanisms are involved in the radiation of biomolecules, their dynamics may proceed by a series of elementary processes, induced often by a fast reaction step, followed by relaxation or reorganization of the molecular system. The time-dependent wave packet method tested on the Si 4+ + He system, provides a clear and physical insight into the dynamics of theses process. Photodissociation experiments were performed, in particular the dissociation of bromoacetylchloride Br-CH 2 -COCl, to study the competitive dissociation of C-Cl and C-Br bonds. The dissociation leaded preferentially to C- Cl breaking, although the C-Br bond is thermodynamically weaker. This result is in disagreement with statistical theories, as the branching ratio depends not only on the relative height of the corresponding barriers, but also on non-adiabatic transitions arising from interactions between the different excited states. The effects depends on the distance between the C=O and C-X chromophores and on the conforming molecule. (nevyjel)

Active vs. spectator modes in nonadiabatic photodissociation dynamics of the hydroxymethyl radical via the 22A(3s) Rydberg state

Science.gov (United States)

Xie, Changjian; Guo, Hua

2018-01-01

The choice of the active degrees of freedom (DOFs) is a pivotal issue in a reduced-dimensional model of quantum dynamics when a full-dimensional one is not feasible. Here, several five-dimensional (5D) models are used to investigate the nonadiabatic photodissociation dynamics of the hydroxymethyl (CH2OH) radical, which possesses nine internal DOFs, in its lowest absorption band. A normal-mode based scheme is used to identify the active and spectator modes, and its predictions are confirmed by 5D quantum dynamical calculations. Our results underscore the important role of the CO stretching mode in the photodissociation dynamics of CH2OH, originating from the photo-induced promotion of an electron from the half-occupied π*CO antibonding orbital to a carbon Rydberg orbital.

Proton-coupled electron transfer versus hydrogen atom transfer: generation of charge-localized diabatic states.

Science.gov (United States)

Sirjoosingh, Andrew; Hammes-Schiffer, Sharon

2011-03-24

The distinction between proton-coupled electron transfer (PCET) and hydrogen atom transfer (HAT) mechanisms is important for the characterization of many chemical and biological processes. PCET and HAT mechanisms can be differentiated in terms of electronically nonadiabatic and adiabatic proton transfer, respectively. In this paper, quantitative diagnostics to evaluate the degree of electron-proton nonadiabaticity are presented. Moreover, the connection between the degree of electron-proton nonadiabaticity and the physical characteristics distinguishing PCET from HAT, namely, the extent of electronic charge redistribution, is clarified. In addition, a rigorous diabatization scheme for transforming the adiabatic electronic states into charge-localized diabatic states for PCET reactions is presented. These diabatic states are constructed to ensure that the first-order nonadiabatic couplings with respect to the one-dimensional transferring hydrogen coordinate vanish exactly. Application of these approaches to the phenoxyl-phenol and benzyl-toluene systems characterizes the former as PCET and the latter as HAT. The diabatic states generated for the phenoxyl-phenol system possess physically meaningful, localized electronic charge distributions that are relatively invariant along the hydrogen coordinate. These diabatic electronic states can be combined with the associated proton vibrational states to generate the reactant and product electron-proton vibronic states that form the basis of nonadiabatic PCET theories. Furthermore, these vibronic states and the corresponding vibronic couplings may be used to calculate rate constants and kinetic isotope effects of PCET reactions.

Theoretical Description of the Fission Process

International Nuclear Information System (INIS)

Witold Nazarewicz

2003-01-01

The main goals of the project can be summarized as follows: Development of effective energy functionals that are appropriate for the description of heavy nuclei. Our goal is to improve the existing energy density (Skyrme) functionals to develop a force that will be used in calculations of fission dynamics. Systematic self-consistent calculations of binding energies and fission barriers of actinide and trans-actinide nuclei using modern density functionals. This will be followed by calculations of spontaneous fission lifetimes and mass and charge divisions using dynamic adiabatic approaches based on the WKB approximation. Investigate novel microscopic (non-adiabatic) methods to study the fission process

Theoretical Description of the Fission Process

Energy Technology Data Exchange (ETDEWEB)

Witold Nazarewicz

2003-07-01

The main goals of the project can be summarized as follows: Development of effective energy functionals that are appropriate for the description of heavy nuclei. Our goal is to improve the existing energy density (Skyrme) functionals to develop a force that will be used in calculations of fission dynamics. Systematic self-consistent calculations of binding energies and fission barriers of actinide and trans-actinide nuclei using modern density functionals. This will be followed by calculations of spontaneous fission lifetimes and mass and charge divisions using dynamic adiabatic approaches based on the WKB approximation. Investigate novel microscopic (non-adiabatic) methods to study the fission process.

Atomistic absorption spectra and non-adiabatic dynamics of the LH2 complex with a GPU-accelerated ab initio exciton model

Science.gov (United States)

Glowacki, David

Recently, we outlined an efficient multi-tiered parallel excitonic framework that utilizes time dependent density functional theory (TDDFT) to calculate ground/excited state energies and gradients of large supramolecular complexes in atomistic detail. In this paper, we apply our ab initioexciton framework to the 27 coupled bacteriocholorophyll-a chromophores which make up the LH2 complex, using it to compute linear absorption spectra and short-time, on-the-fly nonadiabatic surface-hopping (SH) dynamics of electronically excited LH2. Our ab initio exciton model includes two key parameters whose values are determined by fitting to experiment: d, which is added to the diagonal elements, corrects for the error in TDDFT vertical excitation energies on a single chromophore; and e, which occurs on the off-diagonal matrix elements, describes the average dielectric screening of the inter-chromophore transition-dipole coupling. Using snapshots obtained from equilibrium molecular dynamics simulations (MD) of LH2, best-fit values of both d and e were obtained by fitting to the thermally broadened experimental absorption spectrum within the Frank-Condon approximation, providing a linear absorption spectrum that agrees reasonably well with the experimental observations. We follow the nonadiabatic dynamics using surface hopping to construct time-resolved visualizations of the EET dynamics in the sub-picosecond regime following photoexcitation. This provides some qualitative insight into the excitonic energy transfer (EET) that results from atomically resolved vibrational fluctuations of the chromophores. The dynamical picture that emerges is one of rapidly fluctuating eigenstates that are delocalized over multiple chromophores and undergo frequent crossing on a femtosecond timescale as a result of the underlying chromophore vibrational dynamics. The eigenstate fluctuations arise from disorder in both the diagonal chromophore site energies and the off-diagonal inter

Accurate dipole moment curve and non-adiabatic effects on the high resolution spectroscopic properties of the LiH molecule

Science.gov (United States)

Diniz, Leonardo G.; Kirnosov, Nikita; Alijah, Alexander; Mohallem, José R.; Adamowicz, Ludwik

2016-04-01

A very accurate dipole moment curve (DMC) for the ground X1Σ+ electronic state of the 7LiH molecule is reported. It is calculated with the use of all-particle explicitly correlated Gaussian functions with shifted centers. The DMC - the most accurate to our knowledge - and the corresponding highly accurate potential energy curve are used to calculate the transition energies, the transition dipole moments, and the Einstein coefficients for the rovibrational transitions with ΔJ = - 1 and Δv ⩽ 5 . The importance of the non-adiabatic effects in determining these properties is evaluated using the model of a vibrational R-dependent effective reduced mass in the rovibrational calculations introduced earlier (Diniz et al., 2015). The results of the present calculations are used to assess the quality of the two complete linelists of 7LiH available in the literature.

A path integral methodology for obtaining thermodynamic properties of nonadiabatic systems using Gaussian mixture distributions

Science.gov (United States)

Raymond, Neil; Iouchtchenko, Dmitri; Roy, Pierre-Nicholas; Nooijen, Marcel

2018-05-01

We introduce a new path integral Monte Carlo method for investigating nonadiabatic systems in thermal equilibrium and demonstrate an approach to reducing stochastic error. We derive a general path integral expression for the partition function in a product basis of continuous nuclear and discrete electronic degrees of freedom without the use of any mapping schemes. We separate our Hamiltonian into a harmonic portion and a coupling portion; the partition function can then be calculated as the product of a Monte Carlo estimator (of the coupling contribution to the partition function) and a normalization factor (that is evaluated analytically). A Gaussian mixture model is used to evaluate the Monte Carlo estimator in a computationally efficient manner. Using two model systems, we demonstrate our approach to reduce the stochastic error associated with the Monte Carlo estimator. We show that the selection of the harmonic oscillators comprising the sampling distribution directly affects the efficiency of the method. Our results demonstrate that our path integral Monte Carlo method's deviation from exact Trotter calculations is dominated by the choice of the sampling distribution. By improving the sampling distribution, we can drastically reduce the stochastic error leading to lower computational cost.

Amplification of weak signals via the non-adiabatic regime of stochastic resonance in a bistable dynamical system with time delay

International Nuclear Information System (INIS)

Du Luchun; Mei Dongcheng

2011-01-01

The non-adiabatic regime of stochastic resonance (SR) in a bistable system with time delay, an additive white noise and a periodic signal was investigated. The signal power amplification η was employed to characterize the SR of the system. The simulation results indicate that (i) in the case of intermediate frequency Ω of the periodic signal, the typical behavior of SR is lowered monotonically by increasing the delay time τ; in the case of large Ω, τ weakens the SR behavior and then enhances it, with a non-monotonic behavior as a function of time delay; (ii) time delay induces SR when A is above the threshold, whereas no such resonance exists in the absence of time delay; (iii) time delay induces a transition from bimodal to unimodal configuration of η; (iv) varying the particular form of time delay results in different phenomena.

Signatures of non-adiabatic dynamics in the fine-structure state distributions of the OH( X ˜ / A ˜ ) products in the B-band photodissociation of H2O

Science.gov (United States)

Zhou, Linsen; Xie, Daiqian; Guo, Hua

2015-03-01

A detailed quantum mechanical characterization of the photodissociation dynamics of H2O at 121.6 nm is presented. The calculations were performed using a full-dimensional wave packet method on coupled potential energy surfaces of all relevant electronic states. Our state-to-state model permits a detailed analysis of the OH( X ˜ / A ˜ ) product fine-structure populations as a probe of the non-adiabatic dissociation dynamics. The calculated rotational state distributions of the two Λ-doublet levels of OH( X ˜ , v = 0) exhibit very different characteristics. The A' states, produced mostly via the B ˜ → X ˜ conical intersection pathway, have significantly higher populations than the A″ counterparts, which are primarily from the B ˜ → A ˜ Renner-Teller pathway. The former features a highly inverted and oscillatory rotational state distribution, while the latter has a smooth distribution with much less rotational excitation. In good agreement with experiment, the calculated total OH( X ˜ ) rotational state distribution and anisotropy parameters show clear even-odd oscillations, which can be attributed to a quantum mechanical interference between waves emanating from the HOH and HHO conical intersections in the B ˜ → X ˜ non-adiabatic pathway. On the other hand, the experiment-theory agreement for the OH( A ˜ ) fragment is also satisfactory, although some small quantitative differences suggest remaining imperfections of the ab initio based potential energy surfaces.

Nonlocal and Nonadiabatic Effects in the Charge-Density Response of Solids: A Time-Dependent Density-Functional Approach

Science.gov (United States)

Panholzer, Martin; Gatti, Matteo; Reining, Lucia

2018-04-01

The charge-density response of extended materials is usually dominated by the collective oscillation of electrons, the plasmons. Beyond this feature, however, intriguing many-body effects are observed. They cannot be described by one of the most widely used approaches for the calculation of dielectric functions, which is time-dependent density functional theory (TDDFT) in the adiabatic local density approximation (ALDA). Here, we propose an approximation to the TDDFT exchange-correlation kernel which is nonadiabatic and nonlocal. It is extracted from correlated calculations in the homogeneous electron gas, where we have tabulated it for a wide range of wave vectors and frequencies. A simple mean density approximation allows one to use it in inhomogeneous materials where the density varies on a scale of 1.6 rs or faster. This kernel contains effects that are completely absent in the ALDA; in particular, it correctly describes the double plasmon in the dynamic structure factor of sodium, and it shows the characteristic low-energy peak that appears in systems with low electronic density. It also leads to an overall quantitative improvement of spectra.

Observations of nonadiabatic acceleration of ions in Earth's magnetotail

Science.gov (United States)

Frank, L. A.; Paterson, W. R.; Kivelson, M. G.

1994-01-01

We present observations of the three-dimensional velocity distributions of protons in the energy range 20 eV to 52 keV at locations within and near the current sheet of Earth's magnetotail at geocentric radial distances 35 to 87 R(sub E). These measurements were acquired on December 8, 1990, with a set of electrostatic analyzers on board the Galileo spacecraft during its approach to Earth in order to obtain one of its gravitational assists to Jupiter. It is found that the velocity distributions are inadequately described as quasi-Maxwellian distributions such as those found in the central plasma sheet at positions nearer to Earth. Instead the proton velocity distributions can be categorized into two major types. The first type is the 'lima bean' shaped distribution with high-speed bulk flows and high temperatures that are similar to those found nearer to Earth in the plasma sheet boundary layer. The second type consists of colder protons with considerably lesser bulk flow speeds. Examples of velocity distributions are given for the plasma mantle, a region near the magnetic neutral line, positions earthward and tailward of the neutral line, and the plasma sheet boundary layer. At positions near the neutral line, only complex velocity distributions consisting of the colder protons are found, whereas both of the above types of distributions are found in and near the current sheet at earthward and tailward locations. Bulk flows are directed generally earthward and tailward at positions earthward and tailward of the neutral line, respectively. Only the high-speed, hot distribution is present in the plasma sheet boundary layer. The observations are interpreted in terms of the nonadiabatic acceleration of protons that flow into the current sheet from the plasma mantle. For this interpretation the hot, 'lima bean' shaped distributions are associated with meandering, or Speiser, orbits in the current sheet. It is suggested that the colder, lower-speed proton velocity

Comparison of dynamical aspects of nonadiabatic electron, proton, and proton-coupled electron transfer reactions

International Nuclear Information System (INIS)

Hatcher, Elizabeth; Soudackov, Alexander; Hammes-Schiffer, Sharon

2005-01-01

The dynamical aspects of a model proton-coupled electron transfer (PCET) reaction in solution are analyzed with molecular dynamics simulations. The rate for nonadiabatic PCET is expressed in terms of a time-dependent probability flux correlation function. The impact of the proton donor-acceptor and solvent dynamics on the probability flux is examined. The dynamical behavior of the probability flux correlation function is dominated by a solvent damping term that depends on the energy gap correlation function. The proton donor-acceptor motion does not impact the dynamical behavior of the probability flux correlation function but does influence the magnitude of the rate. The approximations previously invoked for the calculation of PCET rates are tested. The effects of solvent damping on the proton donor-acceptor vibrational motion are found to be negligible, and the short-time solvent approximation, in which only equilibrium fluctuations of the solvent are considered, is determined to be valid for these types of reactions. The analysis of PCET reactions is compared to previous analyses of single electron and proton transfer reactions. The dynamical behavior is qualitatively similar for all three types of reactions, but the time scale of the decay of the probability flux correlation function is significantly longer for single proton transfer than for PCET and single electron transfer due to a smaller solvent reorganization energy for proton transfer

Path integral density matrix dynamics: a method for calculating time-dependent properties in thermal adiabatic and non-adiabatic systems.

Science.gov (United States)

Habershon, Scott

2013-09-14

We introduce a new approach for calculating quantum time-correlation functions and time-dependent expectation values in many-body thermal systems; both electronically adiabatic and non-adiabatic cases can be treated. Our approach uses a path integral simulation to sample an initial thermal density matrix; subsequent evolution of this density matrix is equivalent to solution of the time-dependent Schrödinger equation, which we perform using a linear expansion of Gaussian wavepacket basis functions which evolve according to simple classical-like trajectories. Overall, this methodology represents a formally exact approach for calculating time-dependent quantum properties; by introducing approximations into both the imaginary-time and real-time propagations, this approach can be adapted for complex many-particle systems interacting through arbitrary potentials. We demonstrate this method for the spin Boson model, where we find good agreement with numerically exact calculations. We also discuss future directions of improvement for our approach with a view to improving accuracy and efficiency.

Path integral density matrix dynamics: A method for calculating time-dependent properties in thermal adiabatic and non-adiabatic systems

International Nuclear Information System (INIS)

Habershon, Scott

2013-01-01

We introduce a new approach for calculating quantum time-correlation functions and time-dependent expectation values in many-body thermal systems; both electronically adiabatic and non-adiabatic cases can be treated. Our approach uses a path integral simulation to sample an initial thermal density matrix; subsequent evolution of this density matrix is equivalent to solution of the time-dependent Schrödinger equation, which we perform using a linear expansion of Gaussian wavepacket basis functions which evolve according to simple classical-like trajectories. Overall, this methodology represents a formally exact approach for calculating time-dependent quantum properties; by introducing approximations into both the imaginary-time and real-time propagations, this approach can be adapted for complex many-particle systems interacting through arbitrary potentials. We demonstrate this method for the spin Boson model, where we find good agreement with numerically exact calculations. We also discuss future directions of improvement for our approach with a view to improving accuracy and efficiency

Signatures of non-adiabatic dynamics in the fine-structure state distributions of the OH(X{sup ~}/A{sup ~}) products in the B-band photodissociation of H{sub 2}O

Energy Technology Data Exchange (ETDEWEB)

Zhou, Linsen [Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Institute of Theoretical and Computational Chemistry, Nanjing University, Nanjing 210093 (China); Xie, Daiqian, E-mail: dqxie@nju.edu.cn, E-mail: hguo@unm.edu [Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Institute of Theoretical and Computational Chemistry, Nanjing University, Nanjing 210093 (China); Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026 (China); Guo, Hua, E-mail: dqxie@nju.edu.cn, E-mail: hguo@unm.edu [Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131 (United States)

2015-03-28

A detailed quantum mechanical characterization of the photodissociation dynamics of H{sub 2}O at 121.6 nm is presented. The calculations were performed using a full-dimensional wave packet method on coupled potential energy surfaces of all relevant electronic states. Our state-to-state model permits a detailed analysis of the OH(X{sup ~}/A{sup ~}) product fine-structure populations as a probe of the non-adiabatic dissociation dynamics. The calculated rotational state distributions of the two Λ-doublet levels of OH(X{sup ~}, v = 0) exhibit very different characteristics. The A′ states, produced mostly via the B{sup ~}→X{sup ~} conical intersection pathway, have significantly higher populations than the A″ counterparts, which are primarily from the B{sup ~}→A{sup ~} Renner-Teller pathway. The former features a highly inverted and oscillatory rotational state distribution, while the latter has a smooth distribution with much less rotational excitation. In good agreement with experiment, the calculated total OH(X{sup ~}) rotational state distribution and anisotropy parameters show clear even-odd oscillations, which can be attributed to a quantum mechanical interference between waves emanating from the HOH and HHO conical intersections in the B{sup ~}→X{sup ~} non-adiabatic pathway. On the other hand, the experiment-theory agreement for the OH(A{sup ~}) fragment is also satisfactory, although some small quantitative differences suggest remaining imperfections of the ab initio based potential energy surfaces.

A comparative study of methods for describing non-adiabatic coupling: diabatic representation of the 1Sigma +/1Pi HOH and HHO conical intersections

Science.gov (United States)

Dobbyn, Abigail J.; Knowles, Peter J.

A number of established techniques for obtaining diabatic electronic states in small molecules are critically compared for the example of the X and B states in the water molecule, which contribute to the two lowest-energy conical intersections. Integration of the coupling matrix elements and analysis of configuration mixing coefficients both produce reliable diabatic states globally. Methods relying on diagonalization of dipole moment and angular momentum operators are shown to fail in large regions of coordinate space. However, the use of transition angular momentum matrix elements involving the A state, which is degenerate with B at the conical intersections, is successful globally, provided that an appropriate choice of coordinates is made. Long range damping of non-adiabatic coupling to give correct asymptotic mixing angles also is investigated.

Non-adiabatic molecular dynamics investigation of photoionization state formation and lifetime in Mn²⁺-doped ZnO quantum dots.

Science.gov (United States)

Fischer, Sean A; Lingerfelt, David B; May, Joseph W; Li, Xiaosong

2014-09-07

The unique electronic structure of Mn(2+)-doped ZnO quantum dots gives rise to photoionization states that can be used to manipulate the magnetic state of the material and to generate zero-reabsorption luminescence. Fast formation and long non-radiative decay of this photoionization state is a necessary requirement for these important applications. In this work, surface hopping based non-adiabatic molecular dynamics are used to demonstrate the fast formation of a metal-to-ligand charge transfer state in a Mn(2+)-doped ZnO quantum dot. The formation occurs on an ultrafast timescale and is aided by the large density of states and significant mixing of the dopant Mn(2+) 3dt2 levels with the valence-band levels of the ZnO lattice. The non-radiative lifetime of the photoionization states is also investigated.

Uncertainties in the estimation of specific absorption rate during radiofrequency alternating magnetic field induced non-adiabatic heating of ferrofluids

Science.gov (United States)

Lahiri, B. B.; Ranoo, Surojit; Philip, John

2017-11-01

Magnetic fluid hyperthermia (MFH) is becoming a viable cancer treatment methodology where the alternating magnetic field induced heating of magnetic fluid is utilized for ablating the cancerous cells or making them more susceptible to the conventional treatments. The heating efficiency in MFH is quantified in terms of specific absorption rate (SAR), which is defined as the heating power generated per unit mass. In majority of the experimental studies, SAR is evaluated from the temperature rise curves, obtained under non-adiabatic experimental conditions, which is prone to various thermodynamic uncertainties. A proper understanding of the experimental uncertainties and its remedies is a prerequisite for obtaining accurate and reproducible SAR. Here, we study the thermodynamic uncertainties associated with peripheral heating, delayed heating, heat loss from the sample and spatial variation in the temperature profile within the sample. Using first order approximations, an adiabatic reconstruction protocol for the measured temperature rise curves is developed for SAR estimation, which is found to be in good agreement with those obtained from the computationally intense slope corrected method. Our experimental findings clearly show that the peripheral and delayed heating are due to radiation heat transfer from the heating coils and slower response time of the sensor, respectively. Our results suggest that the peripheral heating is linearly proportional to the sample area to volume ratio and coil temperature. It is also observed that peripheral heating decreases in presence of a non-magnetic insulating shielding. The delayed heating is found to contribute up to ~25% uncertainties in SAR values. As the SAR values are very sensitive to the initial slope determination method, explicit mention of the range of linear regression analysis is appropriate to reproduce the results. The effect of sample volume to area ratio on linear heat loss rate is systematically studied and the

Uncertainties in the estimation of specific absorption rate during radiofrequency alternating magnetic field induced non-adiabatic heating of ferrofluids

International Nuclear Information System (INIS)

Lahiri, B B; Ranoo, Surojit; Philip, John

2017-01-01

Magnetic fluid hyperthermia (MFH) is becoming a viable cancer treatment methodology where the alternating magnetic field induced heating of magnetic fluid is utilized for ablating the cancerous cells or making them more susceptible to the conventional treatments. The heating efficiency in MFH is quantified in terms of specific absorption rate (SAR), which is defined as the heating power generated per unit mass. In majority of the experimental studies, SAR is evaluated from the temperature rise curves, obtained under non-adiabatic experimental conditions, which is prone to various thermodynamic uncertainties. A proper understanding of the experimental uncertainties and its remedies is a prerequisite for obtaining accurate and reproducible SAR. Here, we study the thermodynamic uncertainties associated with peripheral heating, delayed heating, heat loss from the sample and spatial variation in the temperature profile within the sample. Using first order approximations, an adiabatic reconstruction protocol for the measured temperature rise curves is developed for SAR estimation, which is found to be in good agreement with those obtained from the computationally intense slope corrected method. Our experimental findings clearly show that the peripheral and delayed heating are due to radiation heat transfer from the heating coils and slower response time of the sensor, respectively. Our results suggest that the peripheral heating is linearly proportional to the sample area to volume ratio and coil temperature. It is also observed that peripheral heating decreases in presence of a non-magnetic insulating shielding. The delayed heating is found to contribute up to ∼25% uncertainties in SAR values. As the SAR values are very sensitive to the initial slope determination method, explicit mention of the range of linear regression analysis is appropriate to reproduce the results. The effect of sample volume to area ratio on linear heat loss rate is systematically studied and

Inter-spin distance determination using L-band (1-2 GHz) non-adiabatic rapid sweep electron paramagnetic resonance (NARS EPR)

Science.gov (United States)

Kittell, Aaron W.; Hustedt, Eric J.; Hyde, James S.

2014-01-01

Site-directed spin-labeling electron paramagnetic resonance (SDSL EPR) provides insight into the local structure and motion of a spin probe strategically attached to a molecule. When a second spin is introduced to the system, macromolecular information can be obtained through measurement of inter-spin distances either by continuous wave (CW) or pulsed electron double resonance (ELDOR) techniques. If both methodologies are considered, inter-spin distances of 8 to 80 Å can be experimentally determined. However, there exists a region at the upper limit of the conventional X-band (9.5 GHz) CW technique and the lower limit of the four-pulse double electron-electron resonance (DEER) experiment where neither method is particularly reliable. The work presented here utilizes L-band (1.9 GHz) in combination with non-adiabatic rapid sweep (NARS) EPR to address this opportunity by increasing the upper limit of the CW technique. Because L-band linewidths are three to seven times narrower than those at X-band, dipolar broadenings that are small relative to the X-band inhomogeneous linewidth become observable, but the signal loss due to the frequency dependence of the Boltzmann factor, has made L-band especially challenging. NARS has been shown to increase sensitivity by a factor of five, and overcomes much of this loss, making L-band distance determination more feasible [1]. Two different systems are presented and distances of 18–30 Å have been experimentally determined at physiologically relevant temperatures. Measurements are in excellent agreement with a helical model and values determined by DEER. PMID:22750251

The role of magnetic field fluctuations in nonadiabatic acceleration of ions during dipolarization

Science.gov (United States)

Ono, Y.; Nosé, M.; Christon, S. P.; Lui, A. T. Y.

2009-05-01

We statistically examine changes in the composition of two different ion species, proton and oxygen ions, in the near-Earth plasma sheet (X = -16 R E ˜ -6 R E ) during substorm-associated dipolarization. We use 10 years of energetic (9-212 keV/e) ion data obtained by the suprathermal ion composition spectrometer (STICS) sensor of the energetic particles and ion composition (EPIC) instrument on board the Geotail spacecraft. The results are as follows: (1) Although the percentage increase in the energy density of O+ ions before and after a dipolarization exceeds that of H+ ions in the low-energy range (9-36 keV/e), this property is not evident in the high-energy range (56-212 keV/e); (2) the energy spectrum of H+ and that of O+ become harder after dipolarization in almost all events; and (3) in some events the energy spectrum of O+ becomes harder than that of H+ as reported by previous studies, and, importantly, in other events, the spectrum of H+ becomes harder than that of O+. In order to investigate what mechanism causes these observational results, we focus on magnetic field fluctuations during dipolarization. It is found that the increase of the spectrum slope is positively correlated with the power of waves whose frequencies are close to the gyrofrequency of H+ or O+, respectively (the correlation coefficient is 0.48 for H+ and 0.68 for O+). In conclusion, ions are nonadiabatically accelerated by the electric field induced by the magnetic field fluctuations whose frequencies are close to their gyrofrequencies.

Energetics and dynamics of excess electrons in simple fluids

International Nuclear Information System (INIS)

Space, B.

1992-01-01

Excess electronic dynamical and equilibrium properties are modeled in both polarizable and nonpolarizable noble gas fluids. Explicit dynamical calculations are carried out for excess electrons in fluid helium, where excess electronic eigenstates are localized. Energetics and dynamics are considered for fluids which span the entire range of polarizability present in the rare gases. Excess electronic eigenstates and eigenvalues are calculated for fluids of helium, argon and xenon. Both equilibrium and dynamical information is obtained from the calculation of these wavefunctions. A surface hopping trajectory method for studying nonadiabatic excess electronic relaxation in condensed systems is used to explore the nonadiabatic relaxation after photoexciting an equilibrated excess electron in dense fluid helium. The different types on nonadiabatic phenomena which are important in excess electronic relaxation are surveyed. The same surface hopping trajectory method is also used to study the rapid nonadiabatic relaxation after an excess electron is injected into unperturbed fluid helium. Several distinctively different relaxation processes, characterized by their relative importance at different times during the relaxation to a localized equilibrium state, are detailed. Though the dynamical properties of excess electrons under the conditions considered here have never been studied before, the behavior is remarkably similar to that observed in both experimental and theoretical studies of electron hydration dynamics, indicating that the processes described may be very general relaxation mechanisms for localization and trapping in fluids. Additionally, ground state energies of an excess electron, e 0 , are computed as a function of solvent density using model electron-atom pseudopotentials in fluid helium, argon, and xenon. The nonuniqueness of the pseudopotential description of electron-molecule interactions is demonstrated

Nonadiabatic dynamics of electron transfer in solution: Explicit and implicit solvent treatments that include multiple relaxation time scales

International Nuclear Information System (INIS)

Schwerdtfeger, Christine A.; Soudackov, Alexander V.; Hammes-Schiffer, Sharon

2014-01-01

The development of efficient theoretical methods for describing electron transfer (ET) reactions in condensed phases is important for a variety of chemical and biological applications. Previously, dynamical dielectric continuum theory was used to derive Langevin equations for a single collective solvent coordinate describing ET in a polar solvent. In this theory, the parameters are directly related to the physical properties of the system and can be determined from experimental data or explicit molecular dynamics simulations. Herein, we combine these Langevin equations with surface hopping nonadiabatic dynamics methods to calculate the rate constants for thermal ET reactions in polar solvents for a wide range of electronic couplings and reaction free energies. Comparison of explicit and implicit solvent calculations illustrates that the mapping from explicit to implicit solvent models is valid even for solvents exhibiting complex relaxation behavior with multiple relaxation time scales and a short-time inertial response. The rate constants calculated for implicit solvent models with a single solvent relaxation time scale corresponding to water, acetonitrile, and methanol agree well with analytical theories in the Golden rule and solvent-controlled regimes, as well as in the intermediate regime. The implicit solvent models with two relaxation time scales are in qualitative agreement with the analytical theories but quantitatively overestimate the rate constants compared to these theories. Analysis of these simulations elucidates the importance of multiple relaxation time scales and the inertial component of the solvent response, as well as potential shortcomings of the analytical theories based on single time scale solvent relaxation models. This implicit solvent approach will enable the simulation of a wide range of ET reactions via the stochastic dynamics of a single collective solvent coordinate with parameters that are relevant to experimentally accessible

Multi-state nonadiabatic deactivation mechanism of coumarin revealed by ab initio on-the-fly trajectory surface hopping dynamic simulation.

Science.gov (United States)

Gan, Yanzhen; Yue, Ling; Guo, Xugeng; Zhu, Chaoyuan; Cao, Zexing

2017-05-17

An on-the-fly trajectory surface hopping dynamic simulation has been performed for revealing the multi-state nonadiabatic deactivation mechanism of coumarin. The mechanism involves three adiabatic excited states, S 3 (ππ*L b ), S 2 (nπ*, ππ*L a ) and S 1 (ππ*L a , nπ*), and the ground state S 0 at the four state-averaged complete active space self-consistent field, SA4-CASSCF(12,10)/6-31G* level of theory. Upon photoexcitation to the third excited state S 3 (ππ*L b ) in the Franck-Condon region, 80% sampling trajectories decay to the dark S 2 (nπ*) state within an average of 5 fs via the conical intersection S 3 (ππ*L b )/S 2 (nπ*), while 20% decay to the S 2 (ππ*L a ) state within an average of 11 fs via the conical intersection S 3 (ππ*L b )/S 2 (ππ*L a ). Then, sampling trajectories via S 2 (nπ*)/S 1 (ππ*L a ) continue with ultrafast decay processes to give a final distribution of quantum yields as follows: 42% stay on the dark S 1 (nπ*) state, 43.3% go back to the ground S 0 state, 12% undergo a ring-opening reaction to the Z-form S 0 (Z) state, and 2.7% go to the E-form S 0 (E) state. The lifetimes of the excited states are estimated as follows: the S 3 state is about 12 fs on average, the S 2 state is about 80 fs, and the S 1 state has a fast component of about 160 fs and a slow component of 15 ps. The simulated ultrafast radiationless deactivation pathways of photoexcited coumarin immediately interpret the experimentally observed weak fluorescence emission.

12 CFR 618.8010 - Related services authorization process.

Science.gov (United States)

2010-01-01

... 12 Banks and Banking 6 2010-01-01 2010-01-01 false Related services authorization process. 618... PROVISIONS Related Services § 618.8010 Related services authorization process. (a) Authorities. System banks and associations may only offer related services that meet the criteria specified in this regulation...

Disruption of Relational Processing Underlies Poor Memory for Order

Science.gov (United States)

Jonker, Tanya R.; MacLeod, Colin M.

2015-01-01

McDaniel and Bugg (2008) proposed that relatively uncommon stimuli and encoding tasks encourage elaborative encoding of individual items (item-specific processing), whereas relatively typical or common encoding tasks encourage encoding of associations among list items (relational processing). It is this relational processing that is thought to…

Image processing in diabetic related causes

CERN Document Server

Kumar, Amit

2016-01-01

This book is a collection of all the experimental results and analysis carried out on medical images of diabetic related causes. The experimental investigations have been carried out on images starting from very basic image processing techniques such as image enhancement to sophisticated image segmentation methods. This book is intended to create an awareness on diabetes and its related causes and image processing methods used to detect and forecast in a very simple way. This book is useful to researchers, Engineers, Medical Doctors and Bioinformatics researchers.

Optimization of mixed quantum-classical dynamics: Time-derivative coupling terms and selected couplings

International Nuclear Information System (INIS)

Pittner, Jiri; Lischka, Hans; Barbatti, Mario

2009-01-01

The usage of time-derivative non-adiabatic coupling terms and partially coupled time-dependent equations are investigated to accelerate non-adiabatic dynamics simulations at multireference configuration interaction (MRCI) level. The quality of the results and computational costs are compared against non-adiabatic benchmark dynamics calculations using non-adiabatic coupling vectors. In the comparison between the time-derivative couplings and coupling vectors, deviations in the adiabatic population of individual trajectories were observed in regions of rapid variation of the coupling terms. They, however, affected the average adiabatic population to only about 5%. For small multiconfiguration spaces, dynamics with time-derivative couplings are significantly faster than those with coupling vectors. This relation inverts for larger configuration spaces. The use of the partially coupled equations approach speeds up the simulations significantly while keeping the deviations in the population below few percent. Imidazole and the methaniminium cation are used as test examples

Taming the escape dynamics of nonadiabatic time-periodically driven quantum dissipative system within the frame of Wigner formalism

Energy Technology Data Exchange (ETDEWEB)

Shit, Anindita [Department of Chemistry, Bengal Engineering and Science University, Shibpur, Howrah 711103 (India); Chattopadhyay, Sudip, E-mail: sudip_chattopadhyay@rediffmail.com [Department of Chemistry, Bengal Engineering and Science University, Shibpur, Howrah 711103 (India); Ray Chaudhuri, Jyotipratim, E-mail: jprc_8@yahoo.com [Department of Physics, Katwa College, Katwa, Burdwan 713130 (India)

2014-03-18

Highlights: • Nonadiabatic dynamics of quantum particle under the impact of high-frequency force. • Formulation of time-independent dynamics via Floquet and Kapitza schemes. • Manipulation of external force parameters allows us to control the escape rate. • Increase of (amplitudes/frequency) causes the system to decay faster, in general. • Crossover temperature increases in the presence of the field. - Abstract: Escape under the action of the external modulation constitutes a nontrivial generalization of an conventional Kramers rate because the system is away from thermal equilibrium. A derivation of this result from the point of view of Langevin dynamics in the frame of Floquet theorem in conjunction with the Kapitza–Landau time window (that leads to an attractive description of the time-dependent quantum dynamics in terms of time-independent one) has been provided. The quantum escape rate in the intermediate-to-high and very-high damping regime so obtained analytically using the phase space formalism associated with the Wigner distribution and path-integral formalism bears a quantum correction that depends strongly on the barrier height. It is shown that an increase of (amplitude/frequency) ratio causes the system to decay faster, in general. The crossover temperature between tunneling and thermal activation increases in the presence of field so that quantum effects in the escape are relevant at higher temperatures.

Photodynamics of oxybenzone sunscreen: Nonadiabatic dynamics simulations

Energy Technology Data Exchange (ETDEWEB)

Li, Chun-Xiang; Guo, Wei-Wei; Xie, Bin-Bin; Cui, Ganglong, E-mail: ganglong.cui@bnu.edu.cn [Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875 (China)

2016-08-21

Herein we have used combined static electronic structure calculations and “on-the-fly” global-switching trajectory surface-hopping dynamics simulations to explore the photochemical mechanism of oxybenzone sunscreen. We have first employed the multi-configurational CASSCF method to optimize minima, conical intersections, and minimum-energy reaction paths related to excited-state intramolecular proton transfer (ESIPT) and excited-state decays in the {sup 1}ππ{sup ∗}, {sup 1}nπ{sup ∗}, and S{sub 0} states (energies are refined at the higher MS-CASPT2 level). According to the mapped potential energy profiles, we have identified two ultrafast excited-state deactivation pathways for the initially populated {sup 1}ππ{sup ∗} system. The first is the diabatic ESIPT process along the {sup 1}ππ{sup ∗} potential energy profile. The generated {sup 1}ππ{sup ∗} keto species then decays to the S{sub 0} state via the keto {sup 1}ππ{sup ∗}/gs conical intersection. The second is internal conversion to the dark {sup 1}nπ{sup ∗} state near the {sup 1}ππ{sup ∗} /{sup 1}nπ{sup ∗} crossing point in the course of the diabatic {sup 1}ππ{sup ∗} ESIPT process. Our following dynamics simulations have shown that the ESIPT and {sup 1}ππ{sup ∗} → S{sub 0} internal conversion times are 104 and 286 fs, respectively. Finally, our present work demonstrates that in addition to the ESIPT process and the {sup 1}ππ{sup ∗} → S{sub 0} internal conversion in the keto region, the {sup 1}ππ{sup ∗} → {sup 1}nπ{sup ∗} internal conversion in the enol region plays as well an important role for the excited-state relaxation dynamics of oxybenzone.

The importance of accurate adiabatic interaction potentials for the correct description of electronically nonadiabatic vibrational energy transfer: A combined experimental and theoretical study of NO(v = 3) collisions with a Au(111) surface

Energy Technology Data Exchange (ETDEWEB)

Golibrzuch, Kai; Shirhatti, Pranav R.; Kandratsenka, Alexander; Wodtke, Alec M.; Bartels, Christof [Institute for Physical Chemistry, Georg August University of Göttingen, Göttingen 37077 (Germany); Max Planck Institute for Biophysical Chemistry, Göttingen 37077 (Germany); Rahinov, Igor [Department of Natural Sciences, The Open University of Israel, Ra' anana 4353701 (Israel); Auerbach, Daniel J. [Institute for Physical Chemistry, Georg August University of Göttingen, Göttingen 37077 (Germany); Max Planck Institute for Biophysical Chemistry, Göttingen 37077 (Germany); Department of Chemistry and Biochemistry, University of California Santa Barbara, Santa Barbara, California 93106 (United States)

2014-01-28

We present a combined experimental and theoretical study of NO(v = 3 → 3, 2, 1) scattering from a Au(111) surface at incidence translational energies ranging from 0.1 to 1.2 eV. Experimentally, molecular beam–surface scattering is combined with vibrational overtone pumping and quantum-state selective detection of the recoiling molecules. Theoretically, we employ a recently developed first-principles approach, which employs an Independent Electron Surface Hopping (IESH) algorithm to model the nonadiabatic dynamics on a Newns-Anderson Hamiltonian derived from density functional theory. This approach has been successful when compared to previously reported NO/Au scattering data. The experiments presented here show that vibrational relaxation probabilities increase with incidence energy of translation. The theoretical simulations incorrectly predict high relaxation probabilities at low incidence translational energy. We show that this behavior originates from trajectories exhibiting multiple bounces at the surface, associated with deeper penetration and favored (N-down) molecular orientation, resulting in a higher average number of electronic hops and thus stronger vibrational relaxation. The experimentally observed narrow angular distributions suggest that mainly single-bounce collisions are important. Restricting the simulations by selecting only single-bounce trajectories improves agreement with experiment. The multiple bounce artifacts discovered in this work are also present in simulations employing electronic friction and even for electronically adiabatic simulations, meaning they are not a direct result of the IESH algorithm. This work demonstrates how even subtle errors in the adiabatic interaction potential, especially those that influence the interaction time of the molecule with the surface, can lead to an incorrect description of electronically nonadiabatic vibrational energy transfer in molecule-surface collisions.

Nonradiative electron and energy transfer. Explicit estimation of the influence of coherent and dephasing processes in a vibrational bath on electronic dynamics

Czech Academy of Sciences Publication Activity Database

Menšík, Miroslav; Král, Karel

2009-01-01

Roč. 27, č. 3 (2009), s. 671-684 ISSN 0137-1339. [International Conference on Electrical and Related Properties of Organic Solids /11./. Piechowice, 13.07.2008-17.07.2008] R&D Projects: GA AV ČR KAN401770651; GA ČR GA202/07/0643 Institutional research plan: CEZ:AV0Z40500505; CEZ:AV0Z10100520 Keywords : electron-vibrational interaction * non-adiabatic coupling * resonant energy transfer Subject RIV: CD - Macromolecular Chemistry Impact factor: 0.384, year: 2009

Neurocognitive processes of linguistic cues related to death.

Science.gov (United States)

Han, Shihui; Qin, Jungang; Ma, Yina

2010-10-01

Consciousness of the finiteness of one's personal existence influences human thoughts and behaviors tremendously. However, the neural substrates underlying the processing of death-related information remain unclear. The current study addressed this issue by scanning 20 female adults, using functional magnetic resonance imaging, in a modified Stroop task that required naming colors of death-related, negative-valence, and neutral-valence words. We found that, while both death-related and negative-valence words increased activity in the precuneus/posterior cingulate and lateral frontal cortex relative to neutral-valence words, the neural correlate of the processing of death-related words was characterized by decreased activity in bilateral insula relative to both negative-valence and neutral-valence words. Moreover, the decreased activity in the left insula correlated with subjective ratings of death relevance of death-related words and the decreased activity in the right insula correlated with subjective ratings of arousal induced by death-related words. Our fMRI findings suggest that, while both death-related and negative-valence words are associated with enhanced arousal and emotion regulation, the processing of linguistic cues related to death is associated with modulations of the activity in the insula that mediates neural representation of the sentient self. Copyright © 2010 Elsevier Ltd. All rights reserved.

Attentional Processes in Children's Overt and Relational Aggression

Science.gov (United States)

Arsenault, Darin J.; Foster, Sharon L.

2012-01-01

This study examined attention and memory processes assumed by the social information-processing model to be biased in aggressive children. We also explored whether similar biases were associated with overt and relational aggression. A total of 96 fourth through sixth graders saw videos of overtly and relationally aggressive child actors and…

Analysis of business process maturity and organisational performance relations

Directory of Open Access Journals (Sweden)

Kalinowski T. Bartosz

2016-12-01

Full Text Available The paper aims to present results of the study on business process maturity in relation to organisational performance. A two-phase methodology, based on literature review and survey was used. The literature is a source of knowledge about business process maturity and organisational performance, whereas the research on process maturity vs organisational performance in Polish Enterprises provides findings based on 84 surveyed companies. The main areas of the research covered: identification and analysis of maturity related variables and identification of organisational performance perspectives and its relation to process maturity. The study shows that there is a significant positive relation between process maturity and organisational performance. Although there are research on such relation available, they are scarce and have some significant limitations in terms of research sample or the scope of maturity or organisational performance covered. This publication is part of a project funded by the National Science Centre awarded by decision number DEC-2011/01/D/HS4/04070.

Rearrangements of organic peroxides and related processes

Directory of Open Access Journals (Sweden)

Ivan A. Yaremenko

2016-08-01

Full Text Available This review is the first to collate and summarize main data on named and unnamed rearrangement reactions of peroxides. It should be noted, that in the chemistry of peroxides two types of processes are considered under the term rearrangements. These are conventional rearrangements occurring with the retention of the molecular weight and transformations of one of the peroxide moieties after O–O-bond cleavage. Detailed information about the Baeyer−Villiger, Criegee, Hock, Kornblum−DeLaMare, Dakin, Elbs, Schenck, Smith, Wieland, and Story reactions is given. Unnamed rearrangements of organic peroxides and related processes are also analyzed. The rearrangements and related processes of important natural and synthetic peroxides are discussed separately.

Integration of air quality-related planning processes : report

International Nuclear Information System (INIS)

2004-05-01

Several communities in British Columbia have conducted air quality, greenhouse gas, or community energy management plans. This report explored the possibility of integrating 3 community-based air quality-related planning processes into a single process and evaluated the use of these 3 processes by local governments and First Nations in identifying and addressing air quality-related objectives, and determined to what extent they could be integrated to achieve planning objectives for air quality, greenhouse gas emissions, and energy supply and conservation. The lessons learned from 9 case studies in British Columbia were presented. The purpose of the case studies was to examine how communities handled emissions and energy related inventory and planning work, as well as their experiences with, or considerations for, an integrated process. The lessons were grouped under several key themes including organization and stakeholder involvement; messaging and focus; leadership/champions; and resources and capacity. The report also outlined a framework for an integrated planning process and provided recommendations regarding how an integrated or complementary process could be performed. A number of next steps were also offered for the provincial government to move the concept of an integrated process forward with the assistance of other partners. These included identifying the resources required to support communities engaging in an integrated process as well as discussing the series of options for provincial support with key stakeholders. refs., tabs., figs

Recursive relations for processes with n photons of noncommutative QED

International Nuclear Information System (INIS)

Jafari, Abolfazl

2007-01-01

Recursion relations are derived in the sense of Berends-Giele for the multi-photon processes of noncommutative QED. The relations concern purely photonic processes as well as the processes with two fermions involved, both for arbitrary number of photons at tree level. It is shown that despite of the dependence of noncommutative vertices on momentum, in contrast to momentum-independent color factors of QCD, the recursion relation method can be employed for multi-photon processes of noncommutative QED

Dynamic Neural Processing of Linguistic Cues Related to Death

Science.gov (United States)

Ma, Yina; Qin, Jungang; Han, Shihui

2013-01-01

Behavioral studies suggest that humans evolve the capacity to cope with anxiety induced by the awareness of death’s inevitability. However, the neurocognitive processes that underlie online death-related thoughts remain unclear. Our recent functional MRI study found that the processing of linguistic cues related to death was characterized by decreased neural activity in human insular cortex. The current study further investigated the time course of neural processing of death-related linguistic cues. We recorded event-related potentials (ERP) to death-related, life-related, negative-valence, and neutral-valence words in a modified Stroop task that required color naming of words. We found that the amplitude of an early frontal/central negativity at 84–120 ms (N1) decreased to death-related words but increased to life-related words relative to neutral-valence words. The N1 effect associated with death-related and life-related words was correlated respectively with individuals’ pessimistic and optimistic attitudes toward life. Death-related words also increased the amplitude of a frontal/central positivity at 124–300 ms (P2) and of a frontal/central positivity at 300–500 ms (P3). However, the P2 and P3 modulations were observed for both death-related and negative-valence words but not for life-related words. The ERP results suggest an early inverse coding of linguistic cues related to life and death, which is followed by negative emotional responses to death-related information. PMID:23840787

Prelinguistic Relational Concepts: Investigating Analogical Processing in Infants

Science.gov (United States)

Ferry, Alissa L.; Hespos, Susan J.; Gentner, Dedre

2015-01-01

This research asks whether analogical processing ability is present in human infants, using the simplest and most basic relation--the "same-different" relation. Experiment 1 (N = 26) tested whether 7- and 9-month-olds spontaneously detect and generalize these relations from a single example, as previous research has suggested. The…

[Japanese learners' processing time for reading English relative clauses analyzed in relation to their English listening proficiency].

Science.gov (United States)

Oyama, Yoshinori

2011-06-01

The present study examined Japanese university students' processing time for English subject and object relative clauses in relation to their English listening proficiency. In Analysis 1, the relation between English listening proficiency and reading span test scores was analyzed. The results showed that the high and low listening comprehension groups' reading span test scores do not differ. Analysis 2 investigated English listening proficiency and processing time for sentences with subject and object relative clauses. The results showed that reading the relative clause ending and the main verb section of a sentence with an object relative clause (such as "attacked" and "admitted" in the sentence "The reporter that the senator attacked admitted the error") takes less time for learners with high English listening scores than for learners with low English listening scores. In Analysis 3, English listening proficiency and comprehension accuracy for sentences with subject and object relative clauses were examined. The results showed no significant difference in comprehension accuracy between the high and low listening-comprehension groups. These results indicate that processing time for English relative clauses is related to the cognitive processes involved in listening comprehension, which requires immediate processing of syntactically complex audio information.

Age-related differences in event-related potentials for early visual processing of emotional faces.

Science.gov (United States)

Hilimire, Matthew R; Mienaltowski, Andrew; Blanchard-Fields, Fredda; Corballis, Paul M

2014-07-01

With advancing age, processing resources are shifted away from negative emotional stimuli and toward positive ones. Here, we explored this 'positivity effect' using event-related potentials (ERPs). Participants identified the presence or absence of a visual probe that appeared over photographs of emotional faces. The ERPs elicited by the onsets of angry, sad, happy and neutral faces were recorded. We examined the frontocentral emotional positivity (FcEP), which is defined as a positive deflection in the waveforms elicited by emotional expressions relative to neutral faces early on in the time course of the ERP. The FcEP is thought to reflect enhanced early processing of emotional expressions. The results show that within the first 130 ms young adults show an FcEP to negative emotional expressions, whereas older adults show an FcEP to positive emotional expressions. These findings provide additional evidence that the age-related positivity effect in emotion processing can be traced to automatic processes that are evident very early in the processing of emotional facial expressions. © The Author (2013). Published by Oxford University Press. For Permissions, please email: journals.permissions@oup.com.

Attributional and relational processing in pigeons

Directory of Open Access Journals (Sweden)

Dennis eGarlick

2011-02-01

Full Text Available Six pigeons were trained using a matching-to-sample procedure where sample and rewarded comparisons matched on both attributional (color and relational (horizontal or vertical orientation dimensions. Probes then evaluated the pigeons’ preference to comparisons that varied in these dimensions. A strong preference was found for the attribute of color. The discrimination was not found to transfer to novel colors, however, suggesting that a general color rule had not been learned. Further, when color could not be used to guide responding, some influence of other attributional cues such as shape, but not relational cues, was found. We conclude that pigeons based their performance on attributional properties of but not on relational properties between elements in our matching-to-sample procedure.. Future studies should look at examining other attributes to compare attributional versus relational processing.

A Relational Reasoning Approach to Text-Graphic Processing

Science.gov (United States)

Danielson, Robert W.; Sinatra, Gale M.

2017-01-01

We propose that research on text-graphic processing could be strengthened by the inclusion of relational reasoning perspectives. We briefly outline four aspects of relational reasoning: "analogies," "anomalies," "antinomies", and "antitheses". Next, we illustrate how text-graphic researchers have been…

Onset of turbulence induced by electron nonthermality in a complex plasma in presence of positively charged dust grains

Directory of Open Access Journals (Sweden)

Susmita Sarkar

2018-03-01

Full Text Available In this paper onset of turbulence has been detected from the study of non linear dust acoustic wave propagation in a complex plasma considering electrons nonthermal and equilibrium dust charge positive. Dust grains are charged by secondary electron emission process. Our analysis shows that increase in electron nonthermality makes the grain charging process faster by reducing the magnitude of the nonadiabaticity induced pseudo viscosity. Consequently nature of dust charge variation changes from nonadiabatic to adiabatic one. For further increase of electron nonthermality, this pseudo viscosity becomes negative and hence generates a turbulent grain charging behaviour. This turbulent grain charging phenomenon is exclusively the outcome of this nonlinear study which was not found in linear analysis.

Process chemistry related to hydrogen isotopes

International Nuclear Information System (INIS)

Iwasaki, Matae; Ogata, Yukio

1991-01-01

Hydrogen isotopes, that is, protium, deuterium and tritium, are all related deeply to energy in engineering region. Deuterium and tritium exist usually as water in extremely thin state. Accordingly, the improvement of the technology for separating these isotopes is a large engineering subject. Further, tritium is radioactive and its half-life period is 12.26 years, therefore, it is desirable to fix it in more stable form besides its confinement in the handling system. As the chemical forms of hydrogen, the molecular hydrogen with highest reactivity, metal hydride, carbon-hydrogen-halogen system compounds, various inorganic hydrides, most stable water and hydroxides are enumerated. The grasping of the behavior from reaction to stable state of these hydrogen compounds and the related materials is the base of process chemistry. The reaction of exchanging isotopes between water and hydrogen on solid catalyzers, the decomposition of ethane halide containing hydrogen, the behavior of water and hydroxides in silicates are reported. The isotope exchange between water and hydrogen is expected to be developed as the process of separating and concentrating hydrogen isotopes. (K.I.) 103 refs

Cross-language activation of morphological relatives in cognates: the role of orthographic overlap and task-related processing

NARCIS (Netherlands)

Mulder, K.; Dijkstra, A.F.J.; Baayen, R.H.

2015-01-01

We considered the role of orthography and task-related processing mechanisms in the activation of morphologically related complex words during bilingual word processing. So far, it has only been shown that such morphologically related words (i.e., morphological family members) are activated through

Landau-Zener evolution under weak measurement: manifestation of the Zeno effect under diabatic and adiabatic measurement protocols

Science.gov (United States)

Novelli, Anna; Belzig, Wolfgang; Nitzan, Abraham

2015-01-01

The time evolution and the asymptotic outcome of a Landau-Zener-Stueckelberg-Majorana (LZ) process under continuous weak non-selective measurement is analyzed. We compare two measurement protocols in which the populations of either the adiabatic or the non-adiabatic levels are (continuously and weakly) monitored. The weak measurement formalism, described using a Gaussian Kraus operator, leads to a time evolution characterized by a Markovian dephasing process, which, in the non-adiabatic measurement protocol is similar to earlier studies of LZ dynamics in a dephasing environment. Casting the problem in the language of measurement theory makes it possible for us to compare diabatic and adiabatic measurement scenarios, to consider engineered dephasing as a control device and to examine the manifestation of the Zeno effect under the different measurement protocols. In particular, under measurement of the non-adiabatic populations, the Zeno effect is manifested not as a freezing of the measured system in its initial state, but rather as an approach to equal asymptotic populations of the two diabatic states. This behavior can be traced to the way by which the weak measurement formalism behaves in the strong measurement limit, with a built-in relationship between measurement time and strength.

Neutrino superluminality without Cherenkov-like processes in Finslerian special relativity

International Nuclear Information System (INIS)

Chang Zhe; Li Xin; Wang Sai

2012-01-01

Recently, Cohen and Glashow [A.G. Cohen, S.L. Glashow, Phys. Rev. Lett. 107 (2011) 181803] pointed out that the superluminal neutrinos reported by the OPERA would lose their energy rapidly via the Cherenkov-like process. The Cherenkov-like process for the superluminal particles would be forbidden if the principle of special relativity holds in any frame instead violated with a preferred frame. We have proposed that the Finslerian special relativity could account for the data of the neutrino superluminality ( (arXiv:1110.6673 [hep-ph])). The Finslerian special relativity preserves the principle of special relativity and involves a preferred direction while consists with the causality. In this Letter, we prove that the energy-momentum conservation is preserved and the energy-momentum is well defined in Finslerian special relativity. The Cherenkov-like process is forbidden in the Finslerian special relativity. Thus, the superluminal neutrinos would not lose energy in their distant propagation.

Algorithm of automatic generation of technology process and process relations of automotive wiring harnesses

Institute of Scientific and Technical Information of China (English)

XU Benzhu; ZHU Jiman; LIU Xiaoping

2012-01-01

Identifying each process and their constraint relations from the complex wiring harness drawings quickly and accurately is the basis for formulating process routes. According to the knowledge of automotive wiring harness and the characteristics of wiring harness components, we established the model of wiring harness graph. Then we research the algorithm of identifying technology processes automatically, finally we describe the relationships between processes by introducing the constraint matrix, which is in or- der to lay a good foundation for harness process planning and production scheduling.

Many-body processes in atomic and molecular physics. Progress report, September 1, 1983-August 31, 1984

International Nuclear Information System (INIS)

Chu, S.I.

1984-02-01

Research is reported on: semiclassical many mode Floquet theory; exact semiclassical treatment of nonlinear multiphoton dissociation; nonadiabatic approach for resonant infrared multiphoton absorption spectroscopy; infrared MPD of triatomic molecules, most probable path approach; and complex-coordinate coupled-Landau-channel method for autoionizing resonances of H atoms in intense magnetic fields

Food related processes in the insular cortex

Directory of Open Access Journals (Sweden)

Sabine eFrank

2013-08-01

Full Text Available The insular cortex is a multimodal brain region with regional cytoarchitectonic differences indicating various functional specializations. As a multisensory neural node, the insular cortex integrates perception, emotion, interoceptive awareness, cognition, and gustation. Regarding the latter, predominantly the anterior part of the insular cortex is regarded as the primary taste cortex.In this review, we will specifically focus on the involvement of the insula in food processing and on multimodal integration of food-related items. Influencing factors of insular activation elicited by various foods range from calorie-content to the internal physiologic state, body mass index or eating behavior. Sensory perception of food-related stimuli including seeing, smelling, and tasting elicits increased activation in the anterior and mid-dorsal part of the insular cortex. Apart from the pure sensory gustatory processing, there is also a strong association with the rewarding/hedonic aspects of food items, which is reflected in higher insular activity and stronger connections to other reward-related areas. Interestingly, the processing of food items has been found to elicit different insular activation in lean compared to obese subjects and in patients suffering from an eating disorder (anorexia nervosa, bulimia nervosa. The knowledge of functional differences in the insular cortex opens up the opportunity for possible noninvasive treatment approaches for obesity and eating disorders. To target brain functions directly, real-time functional magnetic resonance imaging neurofeedback offers a state-of-the-art tool to learn to control the anterior insular cortex activity voluntarily. First evidence indicates that obese adults have an enhanced ability to regulate the anterior insular cortex.

Relating hard QCD processes through universality of mass singularities

International Nuclear Information System (INIS)

Amati, D.; Petronzio, R.; Veneziano, G.

1978-01-01

Hard QCD processes involving final jets are studied and compared by means of a simple approach to mass singularities. This is based on the Lee-Nauenberg-Kinoshita theorem and on a rather subtle use of gauge invariance in hard collinear gluon bremsstrahlung. One-loop results are easily derived for processes involving any number of initial quarks and/or currents. The method greatly simplifies the computation of higher-order loops at the leading log level and the preliminary results allow one to conclude that the crucial features encountered at the one-loop level will persist. The authors are thus able to relate different hard processes and to show that suitable ratios of cross sections, being free from mass singularities, can be computed perturbatively, as usually assumed in QCD-inspired parton models. It is also possible to relate the universal leading mass singularities to leading scaling violations and to extend therefor the results of the operator product expansion method to processes outside the range of the light-cone analysis. Some delicate points caused by confinement-related singularities (e.g. narrow resonance poles) are also discussed. (Auth.)

Greater efficiency in attentional processing related to mindfulness meditation.

NARCIS (Netherlands)

Hurk, P.A.M. van den; Giommi, F.; Gielen, S.C.A.M.; Speckens, A.E.M.; Barendregt, H.P.

2010-01-01

In this study, attentional processing in relation to mindfulness meditation was investigated. Since recent studies have suggested that mindfulness meditation may induce improvements in attentional processing, we have tested 20 expert mindfulness meditators in the attention network test. Their

Crossed Molecular Beams and Quasiclassical Trajectory Surface Hopping Studies of the Multichannel Nonadiabatic O((3)P) + Ethylene Reaction at High Collision Energy.

Science.gov (United States)

Balucani, Nadia; Leonori, Francesca; Casavecchia, Piergiorgio; Fu, Bina; Bowman, Joel M

2015-12-17

The combustion relevant O((3)P) + C2H4 reaction stands out as a prototypical multichannel nonadiabatic reaction involving both triplet and singlet potential energy surfaces (PESs), which are strongly coupled. Crossed molecular beam (CMB) scattering experiments with universal soft electron ionization mass spectrometric detection have been used to characterize the dynamics of this reaction at the relatively high collision energy Ec of 13.7 kcal/mol, attained by crossing the reactant beams at an angle of 135°. This work is a full report of the data at the highest Ec investigated for this reaction. From laboratory product angular and velocity distribution measurements, angular and translational energy distributions in the center-of-mass system have been obtained for the five observed exothermic competing reaction channels leading to H + CH2CHO, H + CH3CO, CH3 + HCO, CH2 + H2CO, and H2 + CH2CO. The product branching ratios (BRs) have been derived. The elucidation of the reaction dynamics is assisted by synergic full-dimensional quasiclassical trajectory surface-hopping calculations of the reactive differential cross sections on coupled ab initio triplet/singlet PESs. This joint experimental/theoretical study extends and complements our previous combined CMB and theoretical work at the lower collision energy of 8.4 kcal/mol. The theoretically derived BRs and extent of intersystem crossing (ISC) are compared with experimental results. In particular, the predictions of the QCT results for the three main channels (those leading to vinoxy + H, methyl + HCO and methylene + H2CO formation) are compared directly with the experimental data in the laboratory frame. Good overall agreement is noted between theory and experiment, although some small, yet significant shortcomings of the theoretical differential cross section are noted. Both experiment and theory find almost an equal contribution from the triplet and singlet surfaces to the reaction, with a clear tendency of the

Relational and item-specific influences on generate-recognize processes in recall.

Science.gov (United States)

Guynn, Melissa J; McDaniel, Mark A; Strosser, Garrett L; Ramirez, Juan M; Castleberry, Erica H; Arnett, Kristen H

2014-02-01

The generate-recognize model and the relational-item-specific distinction are two approaches to explaining recall. In this study, we consider the two approaches in concert. Following Jacoby and Hollingshead (Journal of Memory and Language 29:433-454, 1990), we implemented a production task and a recognition task following production (1) to evaluate whether generation and recognition components were evident in cued recall and (2) to gauge the effects of relational and item-specific processing on these components. An encoding task designed to augment item-specific processing (anagram-transposition) produced a benefit on the recognition component (Experiments 1-3) but no significant benefit on the generation component (Experiments 1-3), in the context of a significant benefit to cued recall. By contrast, an encoding task designed to augment relational processing (category-sorting) did produce a benefit on the generation component (Experiment 3). These results converge on the idea that in recall, item-specific processing impacts a recognition component, whereas relational processing impacts a generation component.

Topology of a dissipative spin: Dynamical Chern number, bath-induced nonadiabaticity, and a quantum dynamo effect

Science.gov (United States)

Henriet, Loïc; Sclocchi, Antonio; Orth, Peter P.; Le Hur, Karyn

2017-02-01

We analyze the topological deformations of the ground state manifold of a quantum spin-1/2 in a magnetic field H =H (sinθ cosϕ ,sinθ sinϕ ,cosθ ) induced by a coupling to an ohmic quantum dissipative environment at zero temperature. From Bethe ansatz results and a variational approach, we confirm that the Chern number associated with the geometry of the reduced spin ground state manifold is preserved in the delocalized phase for α <1 . We report a divergence of the Berry curvature at αc=1 for magnetic fields aligned along the equator θ =π /2 . This divergence is caused by the complete quenching of the transverse magnetic field by the bath associated with a gap closing that occurs at the localization Kosterlitz-Thouless quantum phase transition in this model. Recent experiments in quantum circuits have engineered nonequilibrium protocols to access topological properties from a measurement of a dynamical Chern number defined via the out-of-equilibrium spin expectation values. Applying a numerically exact stochastic Schrödinger approach we find that, for a fixed field sweep velocity θ (t )=v t , the bath induces a crossover from (quasi)adiabatic to nonadiabatic dynamical behavior when the spin bath coupling α increases. We also investigate the particular regime H /ωc≪v /H ≪1 with large bath cutoff frequency ωc, where the dynamical Chern number vanishes already at α =1 /2 . In this regime, the mapping to an interacting resonance level model enables us to analytically describe the behavior of the dynamical Chern number in the vicinity of α =1 /2 . We further provide an intuitive physical explanation of the bath-induced breakdown of adiabaticity in analogy to the Faraday effect in electromagnetism. We demonstrate that the driving of the spin leads to the production of a large number of bosonic excitations in the bath, which strongly affect the spin dynamics. Finally, we quantify the spin-bath entanglement and formulate an analogy with an effective

Methods for Dissecting Motivation and Related Psychological Processes in Rodents.

Science.gov (United States)

Ward, Ryan D

2016-01-01

Motivational impairments are increasingly recognized as being critical to functional deficits and decreased quality of life in patients diagnosed with psychiatric disease. Accordingly, much preclinical research has focused on identifying psychological and neurobiological processes which underlie motivation . Inferring motivation from changes in overt behavioural responding in animal models, however, is complicated, and care must be taken to ensure that the observed change is accurately characterized as a change in motivation , and not due to some other, task-related process. This chapter discusses current methods for assessing motivation and related psychological processes in rodents. Using an example from work characterizing the motivational impairments in an animal model of the negative symptoms of schizophrenia, we highlight the importance of careful and rigorous experimental dissection of motivation and the related psychological processes when characterizing motivational deficits in rodent models . We suggest that such work is critical to the successful translation of preclinical findings to therapeutic benefits for patients.

Relating Reasoning Methodologies in Linear Logic and Process Algebra

Directory of Open Access Journals (Sweden)

Yuxin Deng

2012-11-01

Full Text Available We show that the proof-theoretic notion of logical preorder coincides with the process-theoretic notion of contextual preorder for a CCS-like calculus obtained from the formula-as-process interpretation of a fragment of linear logic. The argument makes use of other standard notions in process algebra, namely a labeled transition system and a coinductively defined simulation relation. This result establishes a connection between an approach to reason about process specifications and a method to reason about logic specifications.

Detection of undistorted continuous wave (CW) electron paramagnetic resonance (EPR) spectra with non-adiabatic rapid sweep (NARS) of the magnetic field

Science.gov (United States)

Kittell, Aaron W.; Camenisch, Theodore G.; Ratke, Joseph J.; Sidabras, Jason W.; Hyde, James S.

2011-01-01

A continuous wave (CW) electron paramagnetic resonance (EPR) spectrum is typically displayed as the first harmonic response to the application of 100 kHz magnetic field modulation, which is used to enhance sensitivity by reducing the level of 1/f noise. However, magnetic field modulation of any amplitude causes spectral broadening and sacrifices EPR spectral intensity by at least a factor of two. In the work presented here, a CW rapid-scan spectroscopic technique that avoids these compromises and also provides a means of avoiding 1/f noise is developed. This technique, termed non-adiabatic rapid sweep (NARS) EPR, consists of repetitively sweeping the polarizing magnetic field in a linear manner over a spectral fragment with a small coil at a repetition rate that is sufficiently high that receiver noise, microwave phase noise, and environmental microphonics, each of which has 1/f characteristics, are overcome. Nevertheless, the rate of sweep is sufficiently slow that adiabatic responses are avoided and the spin system is always close to thermal equilibrium. The repetitively acquired spectra from the spectral fragment are averaged. Under these conditions, undistorted pure absorption spectra are obtained without broadening or loss of signal intensity. A digital filter such as a moving average is applied to remove high frequency noise, which is approximately equivalent in bandwidth to use of an integrating time constant in conventional field modulation with lock-in detection. Nitroxide spectra at L- and X-band are presented. PMID:21741868

Transient and localized processes in the magnetotail: a review

Directory of Open Access Journals (Sweden)

A. S. Sharma

2008-05-01

Full Text Available Many phenomena in the Earth's magnetotail have characteristic temporal scales of several minutes and spatial scales of a few Earth radii (R_E. Examples of such transient and localized mesoscale phenomena are bursty bulk flows, beamlets, energy dispersed ion beams, flux ropes, traveling compression regions, night-side flux transfer events, and rapid flappings of the current sheet. Although most of these observations are linked to specific interpretations or theoretical models they are inter-related and can be the different aspects of a physical process or origin. Recognizing the inter-connected nature of the different transient and localized phenomena in the magnetotail, this paper reviews their observations by highlighting their important characteristics, with emphasis on the new results from Cluster multipoint observations. The multi-point Cluster measurements have provided, for the first time, the ability to distinguish between temporal and spatial variations, and to resolve spatial structures. Some examples of the new results are: flux ropes with widths of 0.3 R_E, transient field aligned currents associated with bursty bulk flows and connected to the Hall current at the magnetic reconnection, flappings of the magnetotail current sheet with time scales of 100 s–10 min and thickness of few thousand km, and particle energization including velocity and time dispersed ion structures with the latter having durations of 1–3 min. The current theories of these transient and localized processes are based largely on magnetic reconnection, although the important role of the interchange and other plasma modes are now well recognized. On the kinetic scale, the energization of particles takes place near the magnetic X-point by non-adiabatic processes and wave-particle interactions. The theory, modeling and simulations of the plasma and field signatures are reviewed and the links among the different observational

Transient and localized processes in the magnetotail: a review

Directory of Open Access Journals (Sweden)

A. S. Sharma

2008-05-01

Full Text Available Many phenomena in the Earth's magnetotail have characteristic temporal scales of several minutes and spatial scales of a few Earth radii (RE. Examples of such transient and localized mesoscale phenomena are bursty bulk flows, beamlets, energy dispersed ion beams, flux ropes, traveling compression regions, night-side flux transfer events, and rapid flappings of the current sheet. Although most of these observations are linked to specific interpretations or theoretical models they are inter-related and can be the different aspects of a physical process or origin. Recognizing the inter-connected nature of the different transient and localized phenomena in the magnetotail, this paper reviews their observations by highlighting their important characteristics, with emphasis on the new results from Cluster multipoint observations. The multi-point Cluster measurements have provided, for the first time, the ability to distinguish between temporal and spatial variations, and to resolve spatial structures. Some examples of the new results are: flux ropes with widths of 0.3 RE, transient field aligned currents associated with bursty bulk flows and connected to the Hall current at the magnetic reconnection, flappings of the magnetotail current sheet with time scales of 100 s–10 min and thickness of few thousand km, and particle energization including velocity and time dispersed ion structures with the latter having durations of 1–3 min. The current theories of these transient and localized processes are based largely on magnetic reconnection, although the important role of the interchange and other plasma modes are now well recognized. On the kinetic scale, the energization of particles takes place near the magnetic X-point by non-adiabatic processes and wave-particle interactions. The theory, modeling and simulations of the plasma and field signatures are reviewed and the links among the different observational concepts and the theoretical frameworks

Systematic Approach to Gauge-Invariant Relations between Lepton Flavor Violating Processes

CERN Document Server

Ibarra, A; Redondo, J; Ibarra, Alejandro; Masso, Eduard; Redondo, Javier

2005-01-01

We analyze four-lepton contact interactions that lead to lepton flavor violating processes, with violation of individual family lepton number but total lepton number conserved. In an effective Lagrangian framework, the assumption of gauge invariance leads to relations among branching ratios and cross sections of lepton flavor violating processes. In this paper, we work out how to use these relations systematically. We also study the consequences of loop-induced processes.

[Organ donation process: perception by relatives of cadaverous donors].

Science.gov (United States)

dosSantos, Marcelo José; Massarollo, Maria Cristina Komatsu Braga

2005-01-01

This study aimed to disclose how relatives of cadaverous donors perceive the organ donation process for transplantation. A phenomenological, qualitative research was carried out on the basis of the "situated-phenomenon structure". The statements revealed that, for the relatives of the donors, the process of donation begins with the patients' hospital admission and only ends when they are buried. Furthermore, it is considered bureaucratic, long, consuming and tiring. This situation results in suffering and stress, but there is no regret about the organ donation since, although the pain caused by the loss does not end, the donation initiative comforts and brings satisfaction.

Ethnic Differences in Relations between Family Process and Child Internalizing Problems

Science.gov (United States)

Vendlinski, Matthew; Silk, Jennifer S.; Shaw, Daniel S.; Lane, Tonya J.

2006-01-01

Background: Family process variables have been linked to child problem behavior, but recent research suggests that child ethnicity may moderate relations between family process and child outcomes. The current study examined how ethnicity moderates relations between parent conflict, parent-child relationship quality, and internalizing problems.…

Dynamics of Photoexcited State of Semiconductor Quantum Dots

Science.gov (United States)

Trivedi, Dhara J.

In this thesis, non-adiabatic molecular dynamics (NAMD) of excited states in semiconductor quantum dots are investigated. Nanoscale systems provide important opportunities for theory and computation for research because the experimental tools often provide an incomplete picture of the structure and/or function of nanomaterials, and theory can often fill in missing features crucial in understanding what is being measured. The simulation of NAMD is an indispensable tool for understanding complex ultrafast photoinduced processes such as charge and energy transfer, thermal relaxation, and charge recombination. Based on the state-of-the-art ab initio approaches in both the energy and time domains, the thesis presents a comprehensive discussion of the dynamical processes in quantum dots, ranging from the initial photon absorption to the final emission. We investigate the energy relaxation and transfer rates in pure and surface passivated quantum dots of different sizes. The study establishes the fundamental mechanisms of the electron and hole relaxation processes with and without hole traps. We develop and implement more accurate and efficient methods for NAMD. These methods are advantageous over the traditional ones when one encounters classically forbidden transitions. We also explore the effect of decoherence and non-adiabatic couplings on the dynamics. The results indicate significant influence on the accuracy and related computational cost of the simulated dynamics.

Structural Influence on Excited State Dynamics in Simple Amines

DEFF Research Database (Denmark)

Klein, Liv Bærenholdt

experiments with calculations, provides new insight into the nature of the internal conversion processes that mediate the dynamical evolution between Rydberg states, and how structural variations in simple amine system have a large impact on the non-adiabatic processes. The experimental method of choice...... is femtosecond time-resolved photoelectron velocity map imaging (VMI), which is a newtechnique in the Copenhagen lab. The design, building and implementation of the VMI spectrometer has been a very substantial part of the thesis work. This techniques oers enhanced information content in the form of ecient...... and sensitive collection of photoelectron spectra. In particular, the angleresolved data available from the VMI approach provides highly detailed mechanistic insight about the relaxation pathways. One striking novel nding is that for tertiary amines, the critical factor driving the non-adiabatic dynamics...

Landau–Zener evolution under weak measurement: manifestation of the Zeno effect under diabatic and adiabatic measurement protocols

International Nuclear Information System (INIS)

Novelli, Anna; Belzig, Wolfgang; Nitzan, Abraham

2015-01-01

The time evolution and the asymptotic outcome of a Landau–Zener–Stueckelberg–Majorana (LZ) process under continuous weak non-selective measurement is analyzed. We compare two measurement protocols in which the populations of either the adiabatic or the non-adiabatic levels are (continuously and weakly) monitored. The weak measurement formalism, described using a Gaussian Kraus operator, leads to a time evolution characterized by a Markovian dephasing process, which, in the non-adiabatic measurement protocol is similar to earlier studies of LZ dynamics in a dephasing environment. Casting the problem in the language of measurement theory makes it possible for us to compare diabatic and adiabatic measurement scenarios, to consider engineered dephasing as a control device and to examine the manifestation of the Zeno effect under the different measurement protocols. In particular, under measurement of the non-adiabatic populations, the Zeno effect is manifested not as a freezing of the measured system in its initial state, but rather as an approach to equal asymptotic populations of the two diabatic states. This behavior can be traced to the way by which the weak measurement formalism behaves in the strong measurement limit, with a built-in relationship between measurement time and strength. (paper)

Recovery of Work-Related Stress: Complaint Reduction and Work-Resumption are Relatively Independent Processes.

Science.gov (United States)

de Vente, Wieke; Kamphuis, Jan Henk; Blonk, Roland W B; Emmelkamp, Paul M G

2015-09-01

The process of recovery from work-related stress, consisting of complaint reduction and work-resumption, is not yet fully understood. The aim of this study was to investigate predictors of complaint reduction and work-resumption, as well as testing complaint reduction as a mediator in the association between predictors and work-resumption. Seventy-one patients on sickness-leave because of work-related stress complaints were followed over a period of 13 months. Predictors comprised personal (demographics, coping, cognitions), work-related (job-characteristics, social support), and illness-related (complaint duration, absence duration) variables. Dependent variables were distress complaints, burnout complaints, and work-resumption. Complaints reduced considerably over time to borderline clinical levels and work-resumption increased to 68% at 13 months. Predictors of stronger reduction of distress complaints were male gender, less working hours, less decision authority, more co-worker support, and shorter absence duration. Predictors of stronger reduction of burnout complaints were male gender, lower age, high education, less avoidant coping, less decision authority, more job security, and more co-worker support. Predictors of work-resumption were lower age and stronger reduction of burnout complaints. No indication for a mediating role of burnout complaints between the predictor age and work-resumption was found. Complaint reduction and work-resumption are relatively independent processes. Symptom reduction is influenced by individual and work-related characteristics, which holds promise for a multidisciplinary treatment approach for work-related stress.

First step towards a non-adiabatic description of the fission process based on the Generator Coordinate Method

Directory of Open Access Journals (Sweden)

Lacroix D.

2010-03-01

Full Text Available Among the different theoretical approaches able to describe fission, microscopic ones can help us in the understanding of this process, as they have the advantage of describing the nuclear structure and the dynamics in a consistent manner. The sole input of the calculations is the nucleon-nucleon interaction. Such a microscopic time-dependent and quantum mechanical formalism has already been used, based on the Gaussian Overlap Approximation of the Generator Coordinate Method with the adiabatic approximation, to analyze the collective dynamics of low-energy fission in 238U [1]. However, at higher energies, a few MeV above the barrier, the adiabatic approximation doesn’t seem valid anymore. Indeed, manifestations of proton pair breaking have been observed in 238U and 239U for an excitation energy of 2.3 MeV above the barrier [2–4]. Taking the intrinsic excitations into account during the fission process will enable us to determine the coupling between collective and intrinsic degrees of freedom, in particular from saddle to scission. Guidelines of the new formalism under development are presented and some preliminary results on overlaps between non excited and excited states are discussed.

First Step Towards a Non-Adiabatic Description of the Fission Process Based on the Generator Coordinate Method

International Nuclear Information System (INIS)

Bernard, R.; Goutte, H.; Gogny, D.; Dubray, N.; Lacroix, D.

2009-01-01

Among the different theoretical approaches able to describe fission, microscopic ones can help us in the understanding of this process, as they have the advantage of describing the nuclear structure and the dynamics in a consistent manner. The sole input of the calculations is the nucleon-nucleon interaction. Such a microscopic time-dependent and quantum mechanical formalism has already been used, based on the Gaussian Overlap Approximation of the Generator Coordinate Method with the adiabatic approximation, to analyze the collective dynamics of low-energy fission in 238 U. However, at higher energies, a few MeV above the barrier, the adiabatic approximation doesn't seem valid anymore. Indeed, manifestations of proton pair breaking have been observed in 238 U and 239 U for an excitation energy of 2.3 MeV above the barrier. Taking the intrinsic excitations into account during the fission process will enable us to determine the coupling between collective and intrinsic degrees of freedom, in particular from saddle to scission. Guidelines of the new formalism under development are presented and some preliminary results on overlaps between non excited and excited states are discussed.

Quantum teleportation for continuous variables and related quantum information processing

International Nuclear Information System (INIS)

Furusawa, Akira; Takei, Nobuyuki

2007-01-01

Quantum teleportation is one of the most important subjects in quantum information science. This is because quantum teleportation can be regarded as not only quantum information transfer but also a building block for universal quantum information processing. Furthermore, deterministic quantum information processing is very important for efficient processing and it can be realized with continuous-variable quantum information processing. In this review, quantum teleportation for continuous variables and related quantum information processing are reviewed from these points of view

Time-dependent theory of Raman scattering for systems with several excited electronic states: Application to a H+3 model system

International Nuclear Information System (INIS)

Heather, R.; Metiu, H.

1989-01-01

The time-dependent formulation of Raman scattering theory is used to study how nonadiabatic interactions affect the Raman spectrum of a model H + 3 system, which has two excited electronic states. We start with a formula derived by Heller which gives the Raman scattering cross section as the Fourier transform (over time) of a time-dependent overlap integral. The latter is calculated with a method proposed by Fleck, Morris, and Feit, and extended to curve crossing by Alvarellos and Metiu. In performing these calculations we are especially interested in displaying effects typical of systems having more than one upper state. If the incident laser populates two electronic states there are several ways (i.e., excite to state one and emit from state two, excite to state one, and emit from state one, etc.) by which the Raman process can reach a given final state, and this leads to quantum interference. This interference is manifested in the Raman cross section as approximate selection rules controlling which final states can be reached through the Raman process. These selection rules depend on the relative orientation of the transition dipoles that radiatively couple the ground electronic state with the excited electronic states. The magnitude of the nonadiabatic contribution to the Raman emission, e.g., the contribution from absorbing to state one and emitting from state two, can be determined from the polarization dependence of the Raman emission if the transition dipoles have neither parallel nor antiparallel relative orientation

Photodissociation dynamics of CH3C(O)SH in argon matrix: A QM/MM nonadiabatic dynamics simulation

Science.gov (United States)

Xia, Shu-Hua; Liu, Xiang-Yang; Fang, Qiu; Cui, Ganglong

2015-11-01

In this work, we have first employed the combined quantum mechanics/molecular mechanics (QM/MM) method to study the photodissociation mechanism of thioacetic acid CH3C(O)SH in the S1, T1, and S0 states in argon matrix. CH3C(O)SH is treated quantum mechanically using the complete active space self-consistent field and complete active space second-order perturbation theory methods; argon matrix is described classically using Lennard-Jones potentials. We find that the C-S bond fission is predominant due to its small barriers of ca. 3.0 and 1.0 kcal/mol in the S1 and T1 states. It completely suppresses the nearby C—C bond fission. After the bond fission, the S1 radical pair of CH3CO and SH can decay to the S0 and T1 states via internal conversion and intersystem crossing, respectively. In the S0 state, the radical pair can either recombine to form CH3C(O)SH or proceed to form molecular products of CH2CO and H2S. We have further employed our recently developed QM/MM generalized trajectory-based surface-hopping method to simulate the photodissociation dynamics of CH3C(O)SH. In 1 ps dynamics simulation, 56% trajectories stay at the Franck-Condon region; the S1 C—S bond fission takes place in the remaining 44% trajectories. Among all nonadiabatic transitions, the S1 → S0 internal conversion is major (55%) but the S1 → T1 intersystem crossing is still comparable and cannot be ignored, which accounts for 28%. Finally, we have found a radical channel generating the molecular products of CH2CO and H2S, which is complementary to the concerted molecular channel. The present work sets the stage for simulating photodissociation dynamics of similar thio-carbonyl systems in matrix.

UNDERSTANDING SEVERE WEATHER PROCESSES THROUGH SPATIOTEMPORAL RELATIONAL RANDOM FORESTS

Data.gov (United States)

National Aeronautics and Space Administration — UNDERSTANDING SEVERE WEATHER PROCESSES THROUGH SPATIOTEMPORAL RELATIONAL RANDOM FORESTS AMY MCGOVERN, TIMOTHY SUPINIE, DAVID JOHN GAGNE II, NATHANIEL TROUTMAN,...

Speciality of psychological processes in relation to children testimony

Directory of Open Access Journals (Sweden)

Brkić Snežana S.

2013-01-01

Full Text Available Witnesses are important and very frequent sources of evidence in criminal trial. The correct estimate the credibility of witneses is of great significance. Therefore the judge must obtain some psychological knowledge. He must know some essential things about psychological processes and psychological features which are in relation to witness testimony. The author brings into focus such processes as. Memory, thinking, speech and emphasizes the speciality of those psychological processes by children. The author also point to some psychological features of children witnesses as suggestibility.

Fostering new relational experience: clinical process in couple psychotherapy.

Science.gov (United States)

Marmarosh, Cheri L

2014-03-01

One of the most critical goals for couple psychotherapy is to foster a new relational experience in the session where the couple feels safe enough to reveal more vulnerable emotions and to explore their defensive withdrawal, aggressive attacking, or blaming. The lived intimate experience in the session offers the couple an opportunity to gain integrative insight into their feelings, expectations, and behaviors that ultimately hinder intimacy. The clinical processes that are necessary include empathizing with the couple and facilitating safety within the session, looking for opportunities to explore emotions, ruptures, and unconscious motivations that maintain distance in the relationship, and creating a new relational experience in the session that has the potential to engender integrative insight. These clinical processes will be presented with empirical support. Experts from a session will be used to highlight how these processes influence the couple and promote increased intimacy. (PsycINFO Database Record (c) 2014 APA, all rights reserved).

Volcano Relation for the Deacon Process over Transition-Metal Oxides

DEFF Research Database (Denmark)

Studt, Felix; Abild-Pedersen, Frank; Hansen, Heine Anton

2010-01-01

We establish an activity relation for the heterogeneous catalytic oxidation of HCI (the Deacon Process) over rutile transition-metal oxide catalysts by combining density functional theory calculations (DFT) with microkinetic modeling. Linear energy relations for the elementary reaction steps...

Particle loss from magnetic cusp field

International Nuclear Information System (INIS)

Namba, C.; Kawamura, T.; Obayashi, H.

1974-12-01

The motion of charged particles in an axially symmetric magnetic field of cusp configuration is studied by means of numerical calculations. A particular attention is paid to a non-adiabatic zone. The computer results are compared with a simplified loss cone model and it is shown that there is a critical value of non-adiabaticity parameter which defines an effective size of the non-adiabatic zone. (auth.)

Amplitudes of solar-like oscillations in red giants: Departures from the quasi-adiabatic approximation

Directory of Open Access Journals (Sweden)

Barban C.

2013-03-01

Full Text Available CoRoT and Kepler measurements reveal us that the amplitudes of solar-like oscillations detected in red giant stars scale from stars to stars in a characteristic way. This observed scaling relation is not yet fully understood but constitutes potentially a powerful diagnostic about mode physics. Quasi-adiabatic theoretical scaling relations in terms of mode amplitudes result in systematic and large differences with the measurements performed for red giant stars. The use of a non-adiabatic intensity-velocity relation derived from a non-adiabatic pulsation code significantly reduces the discrepancy with the CoRoT measurements. The origin of the remaining difference is still unknown. Departure from adiabatic eigenfunction is a very likely explanation that is investigated in the present work using a 3D hydrodynamical model of the surface layers of a representative red giant star.

Dispersal from deep ocean sources: physical and related scientific processes

International Nuclear Information System (INIS)

Robinson, A.R.; Kupferman, S.L.

1985-02-01

This report presents the results of the workshop ''Dispersal from Deep Ocean Sources: Physical and Related Scientific Processes,'' together with subsequent developments and syntheses of the material discussed there. The project was undertaken to develop usable predictive descriptions of dispersal from deep oceanic sources. Relatively simple theoretical models embodying modern ocean physics were applied, and observational and experimental data bases were exploited. All known physical processes relevant to the dispersal of passive, conservative tracers were discussed, and contact points for inclusion of nonconservative processes (biological and chemical) were identified. Numerical estimates of the amplitude, space, and time scales of dispersion were made for various mechanisms that control the evolution of the dispersal as the material spreads from a bottom point source to small-, meso-, and world-ocean scales. Recommendations for additional work are given. The volume is presented as a handbook of dispersion processes. It is intended to be updated as new results become available

On the law relating processing to storage in working memory.

Science.gov (United States)

Barrouillet, Pierre; Portrat, Sophie; Camos, Valérie

2011-04-01

Working memory is usually defined in cognitive psychology as a system devoted to the simultaneous processing and maintenance of information. However, although many models of working memory have been put forward during the last decades, they often leave underspecified the dynamic interplay between processing and storage. Moreover, the account of their interaction proposed by the most popular A. D. Baddeley and G. Hitch's (1974) multiple-component model is contradicted by facts, leaving unresolved one of the main issues of cognitive functioning. In this article, the author derive from the time-based resource-sharing model of working memory a mathematical function relating the cognitive load involved by concurrent processing to the amount of information that can be simultaneously maintained active in working memory. A meta-analysis from several experiments testing the effects of processing on storage corroborates the parameters of the predicted function, suggesting that it properly reflects the law relating the 2 functions of working memory. 2011 APA, all rights reserved

Service Encounter Related Process Quality, Patient Satisfaction, and Behavioral Intention

Directory of Open Access Journals (Sweden)

Nandakumar Mekoth

2011-12-01

Full Text Available This study identifies some of the critical service encounters thatthe outpatients undergo in a health care facility and investigateswhether the service encounter related process quality as perceivedby the patients leads to patient satisfaction, repeat visit, and recommendationintentions. Personal visits, observations, and enquiriesat the outpatient center have been conducted to identifythe various service encounters that outpatients undergo in thehospital. Exit interviews of the outpatients have been conductedto identify service encounter related process quality variableswhich determine patient satisfaction and behavioral intentions.A preliminary scale to measure service encounter related processquality was developed and its factor structure and internal consistencyreliability were established. The study reveals that boththe physician quality and laboratory quality have been found tobe significantly related to patient satisfaction. However, quite interestingly,courtesy shown by the registration or outpatient staff,perceived length of waiting time, or even the salient aspects of theservicescape, did not influence patient satisfaction.

Are Nonadiabatic Reaction Dynamics the Key to Novel Organosilicon Molecules? The Silicon (Si(3P))-Dimethylacetylene (C4H6(X1A1g)) System as a Case Study.

Science.gov (United States)

Thomas, Aaron M; Dangi, Beni B; Yang, Tao; Kaiser, Ralf I; Lin, Lin; Chou, Tzu-Jung; Chang, Agnes H H

2018-06-06

The bimolecular gas phase reaction of ground-state silicon (Si; 3 P) with dimethylacetylene (C 4 H 6 ; X 1 A 1g ) was investigated under single collision conditions in a crossed molecular beams machine. Merged with electronic structure calculations, the data propose nonadiabatic reaction dynamics leading to the formation of singlet SiC 4 H 4 isomer(s) and molecular hydrogen (H 2 ) via indirect scattering dynamics along with intersystem crossing (ISC) from the triplet to the singlet surface. The reaction may lead to distinct energetically accessible singlet SiC 4 H 4 isomers ( 1 p8- 1 p24) in overall exoergic reaction(s) (-107 -20 +12 kJ mol -1 ). All feasible reaction products are either cyclic, carry carbene analogous silylene moieties, or carry C-Si-H or C-Si-C bonds that would require extensive isomerization from the initial collision complex(es) to the fragmenting singlet intermediate(s). The present study demonstrates the first successful crossed beams study of an exoergic reaction channel arising from bimolecular collisions of silicon, Si( 3 P), with a hydrocarbon molecule.

Optimization of cryogenic cooled EDM process parameters using grey relational analysis

International Nuclear Information System (INIS)

Kumar, S Vinoth; Kumar, M Pradeep

2014-01-01

This paper presents an experimental investigation on cryogenic cooling of liquid nitrogen (LN 2 ) copper electrode in the electrical discharge machining (EDM) process. The optimization of the EDM process parameters, such as the electrode environment (conventional electrode and cryogenically cooled electrode in EDM), discharge current, pulse on time, gap voltage on material removal rate, electrode wear, and surface roughness on machining of AlSiCp metal matrix composite using multiple performance characteristics on grey relational analysis was investigated. The L 18 orthogonal array was utilized to examine the process parameters, and the optimal levels of the process parameters were identified through grey relational analysis. Experimental data were analyzed through analysis of variance. Scanning electron microscopy analysis was conducted to study the characteristics of the machined surface.

Relative speed of processing determines color-word contingency learning.

Science.gov (United States)

Forrin, Noah D; MacLeod, Colin M

2017-10-01

In three experiments, we tested a relative-speed-of-processing account of color-word contingency learning, a phenomenon in which color identification responses to high-contingency stimuli (words that appear most often in particular colors) are faster than those to low-contingency stimuli. Experiment 1 showed equally large contingency-learning effects whether responding was to the colors or to the words, likely due to slow responding to both dimensions because of the unfamiliar mapping required by the key press responses. For Experiment 2, participants switched to vocal responding, in which reading words is considerably faster than naming colors, and we obtained a contingency-learning effect only for color naming, the slower dimension. In Experiment 3, previewing the color information resulted in a reduced contingency-learning effect for color naming, but it enhanced the contingency-learning effect for word reading. These results are all consistent with contingency learning influencing performance only when the nominally irrelevant feature is faster to process than the relevant feature, and therefore are entirely in accord with a relative-speed-of-processing explanation.

Engineering aspects of rate-related processes in food manufacturing.

Science.gov (United States)

Adachi, Shuji

2015-01-01

Many rate-related phenomena occur in food manufacturing processes. This review addresses four of them, all of which are topics that the author has studied in order to design food manufacturing processes that are favorable from the standpoint of food engineering. They include chromatographic separation through continuous separation with a simulated moving adsorber, lipid oxidation kinetics in emulsions and microencapsulated systems, kinetic analysis and extraction in subcritical water, and water migration in pasta.

Evaluation of Candidate Teachers Related to the Weblog Writing Process

Science.gov (United States)

Çelik, Tugba; Demirgünes, Sercan

2016-01-01

Weblogs offer a new writing and reading environment. Most people in the education process may improve their writing skills and achieve new perspectives related to writing via weblogs. In this study the changes that weblog writing process created in undergraduates'/candidate teachers' minds regarding writing are revealed. The weblog writing process…

The geometric phase in quantum physics

International Nuclear Information System (INIS)

Bohm, A.

1993-03-01

After an explanatory introduction, a quantum system in a classical time-dependent environment is discussed; an example is a magnetic moment in a classical magnetic field. At first, the general abelian case is discussed in the adiabatic approximation. Then the geometric phase for nonadiabatic change of the environment (Anandan--Aharonov phase) is introduced, and after that general cyclic (nonadiabatic) evolution is discussed. The mathematics of fiber bundles is introduced, and some of its results are used to describe the relation between the adiabatic Berry phase and the geometric phase for general cyclic evolution of a pure state. The discussion is restricted to the abelian, U(1) phase

Selecting public relations personnel of hospitals by analytic network process.

Science.gov (United States)

Liao, Sen-Kuei; Chang, Kuei-Lun

2009-01-01

This study describes the use of analytic network process (ANP) in the Taiwanese hospital public relations personnel selection process. Starting with interviewing 48 practitioners and executives in north Taiwan, we collected selection criteria. Then, we retained the 12 critical criteria that were mentioned above 40 times by theses respondents, including: interpersonal skill, experience, negotiation, language, ability to follow orders, cognitive ability, adaptation to environment, adaptation to company, emotion, loyalty, attitude, and Response. Finally, we discussed with the 20 executives to take these important criteria into three perspectives to structure the hierarchy for hospital public relations personnel selection. After discussing with practitioners and executives, we find that selecting criteria are interrelated. The ANP, which incorporates interdependence relationships, is a new approach for multi-criteria decision-making. Thus, we apply ANP to select the most optimal public relations personnel of hospitals. An empirical study of public relations personnel selection problems in Taiwan hospitals is conducted to illustrate how the selection procedure works.

Implicit and explicit self-related processing in relation to insight in patients with schizophrenia

NARCIS (Netherlands)

de Vos, Annerieke E.; Pijnenborg, Gerdina H. M.; Aleman, Andre; van der Meer, Lisette

2015-01-01

Introduction. Self-related processing (SRP) has been associated with clinical and cognitive insight. We investigated the relationship between implicit SRP (ISRP) and explicit SRP (ESRP) and insight. We first hypothesised that impaired insight is associated with the extent to which implicit feedback

Spin Transport in Ferromagnetic and Antiferromagnetic Textures

KAUST Repository

Akosa, Collins A.

2016-12-07

In this dissertation, we provide an accurate description of spin transport in magnetic textures and in particular, we investigate in detail, the nature of spin torque and magnetic damping in such systems. Indeed, as will be further discussed in this thesis, the current-driven velocity of magnetic textures is related to the ratio between the so-called non-adiabatic torque and magnetic damping. Uncovering the physics underlying these phenomena can lead to the optimal design of magnetic systems with improved efficiency. We identified three interesting classes of systems which have attracted enormous research interest (i) Magnetic textures in systems with broken inversion symmetry: We investigate the nature of magnetic damping in non-centrosymmetric ferromagnets. Based on phenomenological and microscopic derivations, we show that the magnetic damping becomes chiral, i.e. depends on the chirality of the magnetic texture. (ii) Ferromagnetic domain walls, skyrmions and vortices: We address the physics of spin transport in sharp disordered magnetic domain walls and vortex cores. We demonstrate that upon spin-independent scattering, the non-adiabatic torque can be significantly enhanced. Such an enhancement is large for vortex cores compared to transverse domain walls. We also show that the topological spin currents owing in these structures dramatically enhances the non-adiabaticity, an effect unique to non-trivial topological textures (iii) Antiferromagnetic skyrmions: We extend this study to antiferromagnetic skyrmions and show that such an enhanced topological torque also exist in these systems. Even more interestingly, while such a non-adiabatic torque inuences the undesirable transverse velocity of ferromagnetic skyrmions, in antiferromagnetic skyrmions, the topological non-adiabatic torque directly determines the longitudinal velocity. As a consequence, scaling down the antiferromagnetic skyrmion results in a much more efficient spin torque.

Preferential processing of task-irrelevant beloved-related information and task performance: Two event-related potential studies.

Science.gov (United States)

Langeslag, Sandra J E; van Strien, Jan W

2017-09-18

People who are in love have better attention for beloved-related information, but report having trouble focusing on other tasks, such as (home)work. So, romantic love can both improve and hurt cognition. Emotional information is preferentially processed, which improves task performance when the information is task-relevant, but hurts task performance when it is task-irrelevant. Because beloved-related information is highly emotional, the effects of romantic love on cognition may resemble these effects of emotion on cognition. We examined whether beloved-related information is preferentially processed even when it is task-irrelevant and whether this hurts task performance. In two event-related potential studies, participants who had recently fallen in love performed a visuospatial short-term memory task. Task-irrelevant beloved, friend, and stranger faces were presented during maintenance (Study 1), or encoding (Study 2). The Early Posterior Negativity (EPN) reflecting early automatic attentional capturing and the Late Positive Potential (LPP) reflecting sustained motivated attention were largest for beloved pictures. Thus, beloved pictures are preferentially processed even when they are task-irrelevant. Task performance and reaction times did not differ between beloved, friend, and stranger conditions. Nevertheless, self-reported obsessive thinking about the beloved tended to correlate negatively with task performance, and positively with reaction times, across conditions. So, although task-irrelevant beloved-related information does not impact task performance, more obsessive thinking about the beloved might relate to poorer and slower overall task performance. More research is needed to clarify why people experience trouble focusing on beloved-unrelated tasks and how this negative effect of love on cognition could be reduced. Copyright © 2017 Elsevier Ltd. All rights reserved.

Photodissociation dynamics of CH{sub 3}C(O)SH in argon matrix: A QM/MM nonadiabatic dynamics simulation

Energy Technology Data Exchange (ETDEWEB)

Xia, Shu-Hua; Liu, Xiang-Yang; Fang, Qiu; Cui, Ganglong, E-mail: ganglong.cui@bnu.edu.cn [Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875 (China)

2015-11-21

In this work, we have first employed the combined quantum mechanics/molecular mechanics (QM/MM) method to study the photodissociation mechanism of thioacetic acid CH{sub 3}C(O)SH in the S{sub 1}, T{sub 1}, and S{sub 0} states in argon matrix. CH{sub 3}C(O)SH is treated quantum mechanically using the complete active space self-consistent field and complete active space second-order perturbation theory methods; argon matrix is described classically using Lennard-Jones potentials. We find that the C-S bond fission is predominant due to its small barriers of ca. 3.0 and 1.0 kcal/mol in the S{sub 1} and T{sub 1} states. It completely suppresses the nearby C—C bond fission. After the bond fission, the S{sub 1} radical pair of CH{sub 3}CO and SH can decay to the S{sub 0} and T{sub 1} states via internal conversion and intersystem crossing, respectively. In the S{sub 0} state, the radical pair can either recombine to form CH{sub 3}C(O)SH or proceed to form molecular products of CH{sub 2}CO and H{sub 2}S. We have further employed our recently developed QM/MM generalized trajectory-based surface-hopping method to simulate the photodissociation dynamics of CH{sub 3}C(O)SH. In 1 ps dynamics simulation, 56% trajectories stay at the Franck-Condon region; the S{sub 1} C—S bond fission takes place in the remaining 44% trajectories. Among all nonadiabatic transitions, the S{sub 1} → S{sub 0} internal conversion is major (55%) but the S{sub 1} → T{sub 1} intersystem crossing is still comparable and cannot be ignored, which accounts for 28%. Finally, we have found a radical channel generating the molecular products of CH{sub 2}CO and H{sub 2}S, which is complementary to the concerted molecular channel. The present work sets the stage for simulating photodissociation dynamics of similar thio-carbonyl systems in matrix.

Visual relations children find easy and difficult to process in figural analogies.

Science.gov (United States)

Stevenson, Claire E; Alberto, Rosa A; van den Boom, Max A; de Boeck, Paul A L

2014-01-01

Analogical reasoning, the ability to learn about novel phenomena by relating it to structurally similar knowledge, develops with great variability in children. Furthermore, the development of analogical reasoning coincides with greater working memory efficiency and increasing knowledge of the entities and relations present in analogy problems. In figural matrices, a classical form of analogical reasoning assessment, some features, such as color, appear easier for children to encode and infer than others, such as orientation. Yet, few studies have structurally examined differences in the difficulty of visual relations across different age-groups. This cross-sectional study of figural analogical reasoning examined which underlying rules in figural analogies were easier or more difficult for children to correctly process. School children (N = 1422, M = 7.0 years, SD = 21 months, range 4.5-12.5 years) were assessed in analogical reasoning using classical figural matrices and memory measures. The visual relations the children had to induce and apply concerned the features: animal, color, orientation, position, quantity and size. The role of age and memory span on the children's ability to correctly process each type of relation was examined using explanatory item response theory models. The results showed that with increasing age and/or greater memory span all visual relations were processed more accurately. The "what" visual relations animal, color, quantity and size were easiest, whereas the "where" relations orientation and position were most difficult. However, the "where" visual relations became relatively easier with age and increased memory efficiency. The implications are discussed in terms of the development of visual processing in object recognition vs. position and motion encoding in the ventral ("what") and dorsal ("where") pathways respectively.

Relative Role of Horizontal and Vertical Processes in Arctic Amplification

Science.gov (United States)

Kim, K. Y.

2017-12-01

The physical mechanism of Arctic amplification is still controversial. Specifically, relative role of vertical processes resulting from the reduction of sea ice in the Barents-Kara Seas is not clearly understood in comparison with the horizontal advection of heat and moisture. Using daily data, heat and moisture budgets are analyzed during winter (Dec. 1-Feb. 28) over the region of sea ice reduction in order to delineate the relative roles of horizontal and vertical processes. Detailed heat and moisture budgets in the atmospheric column indicate that the vertical processes, release of turbulent heat fluxes and evaporation, are a major contributor to the increased temperature and specific humidity over the Barents-Kara Seas. In addition, greenhouse effect caused by the increased specific humidity, also plays an important role in Arctic amplification. Horizontal processes such as advection of heat and moisture are the primary source of variability (fluctuations) in temperature and specific humidity in the atmospheric column. Advection of heat and moisture, on the other hand, is little responsible for the net increase in temperature and specific humidity over the Barents-Kara Seas.

TDDFT investigation of excitation of water tetramer under femtosecond laser pulse irradiation

Science.gov (United States)

Wang, Zhiping; Xu, Xuefen; Zhang, Fengshou; Qian, Chaoyi

2018-04-01

We study the static properties of water tetramer in ground state, the optical absorption spectra and ultrafast nonadiabatic dynamical response of water tetramer to short and intense laser pulses with different intensities by a real-space, real-time implementation of time-dependent density functional theory coupled to molecular dynamics (TDDFT-MD) nonadiabatically. The calculated results are in good agreement with available values in literature. Four typical irradiated scenarios of water tetramer in laser field, which are “normal vibration,” “break and reorganization,” “fragmentation and new formation” and “pure fragmentation”, are explored by discussing the ionization, the bond lengths of OH bonds and hydrogen bonds and the kinetic energy of ions. The dynamic simulation shows that the reaction channel of water tetramer can really be controlled by choosing appropriate laser parameters referring to the optical absorption spectra and hydrogen ions play an important role in the reaction channel. Furthermore, it is found that the laser intensity affects the kinetic energy of ejected protons more than that of the remaining fragments and all dynamic processes are somehow directly related to the velocity of departing protons.

Event-Related Potentials and Emotion Processing in Child Psychopathology

Directory of Open Access Journals (Sweden)

Georgia eChronaki

2016-04-01

Full Text Available In recent years there has been increasing interest in the neural mechanisms underlying altered emotional processes in children and adolescents with psychopathology. This review provides a brief overview of the most up-to-date findings in the field of Event-Related Potentials (ERPs to facial and vocal emotional expressions in the most common child psychopathological conditions. In regards to externalising behaviour (i.e. ADHD, CD, ERP studies show enhanced early components to anger, reflecting enhanced sensory processing, followed by reductions in later components to anger, reflecting reduced cognitive-evaluative processing. In regards to internalising behaviour, research supports models of increased processing of threat stimuli especially at later more elaborate and effortful stages. Finally, in autism spectrum disorders abnormalities have been observed at early visual-perceptual stages of processing. An affective neuroscience framework for understanding child psychopathology can be valuable in elucidating underlying mechanisms and inform preventive intervention.

Subject Relative Clauses Are Not Universally Easier to Process: Evidence from Basque

Science.gov (United States)

Carreiras, Manuel; Dunabeitia, Jon Andoni; Vergara, Marta; de la Cruz-Pavia, Irene; Laka, Itziar

2010-01-01

Studies from many languages consistently report that subject relative clauses (SR) are easier to process than object relatives (OR). However, Hsiao and Gibson (2003) report an OR preference for Chinese, a finding that has been contested. Here we report faster OR versus SR processing in Basque, an ergative, head-final language with pre-nominal…

Recovery of Work-Related Stress: Complaint Reduction and Work-Resumption are Relatively Independent Processes

NARCIS (Netherlands)

Vente, W. de; Kamphuis, J.H.; Blonk, R.W.; Emmelkamp, P.M.

2015-01-01

Purpose The process of recovery from work-related stress, consisting of complaint reduction and work-resumption, is not yet fully understood. The aim of this study was to investigate predictors of complaint reduction and work-resumption, as well as testing complaint reduction as a mediator in the

Recovery of work-related stress: Complaint reduction and work-resumption are relatively independent processes

NARCIS (Netherlands)

de Vente, W.; Kamphuis, J.H.; Blonk, R.W.B.; Emmelkamp, P.M.G.

2015-01-01

Purpose: The process of recovery from work-related stress, consisting of complaint reduction and work-resumption, is not yet fully understood. The aim of this study was to investigate predictors of complaint reduction and work-resumption, as well as testing complaint reduction as a mediator in the

Uncovering molecular relaxation processes with nonlinear spectroscopies in the deep UV

International Nuclear Information System (INIS)

West, Brantley A.; Molesky, Brian P.; Giokas, Paul G.; Moran, Andrew M.

2013-01-01

Highlights: • We discuss the outlook for multidimensional spectroscopies in the deep UV. • Photophysics are examined in small DNA components at cryogenic temperatures. • Wavepacket motions are detected in ring-opening systems with 2DUV spectroscopy. • Measurements of electronic wavepacket motions in molecules are proposed. - Abstract: Nonlinear laser spectroscopies in the deep UV spectral range are motivated by studies of biological systems and elementary processes in small molecules. This perspective article discusses recent technical advances in this area with a particular emphasis on diffractive optic based approaches to four-wave mixing spectroscopies. Applications to two classes of systems illustrate present experimental capabilities. First, experiments on DNA components at cryogenic temperatures are used to uncover features of excited state potential energy surfaces and vibrational cooling mechanisms. Second, sub-200 fs internal conversion processes and coherent wavepacket motions are investigated in cyclohexadiene and α-terpinene. Finally, we propose new experimental directions that combine methods for producing few-cycle UV laser pulses in noble gases with incoherent detection methods (e.g., photoionization) in experiments with time resolution near a singlefemtosecond. These measurements are motivated by knowledge of extremely fast non-adiabatic dynamics and the resolution of electronic wavepacket motions in molecules

Exposure assessment of process-related contaminants in food by biomarker monitoring.

Science.gov (United States)

Rietjens, Ivonne M C M; Dussort, P; Günther, Helmut; Hanlon, Paul; Honda, Hiroshi; Mally, Angela; O'Hagan, Sue; Scholz, Gabriele; Seidel, Albrecht; Swenberg, James; Teeguarden, Justin; Eisenbrand, Gerhard

2018-01-01

Exposure assessment is a fundamental part of the risk assessment paradigm, but can often present a number of challenges and uncertainties. This is especially the case for process contaminants formed during the processing, e.g. heating of food, since they are in part highly reactive and/or volatile, thus making exposure assessment by analysing contents in food unreliable. New approaches are therefore required to accurately assess consumer exposure and thus better inform the risk assessment. Such novel approaches may include the use of biomarkers, physiologically based kinetic (PBK) modelling-facilitated reverse dosimetry, and/or duplicate diet studies. This review focuses on the state of the art with respect to the use of biomarkers of exposure for the process contaminants acrylamide, 3-MCPD esters, glycidyl esters, furan and acrolein. From the overview presented, it becomes clear that the field of assessing human exposure to process-related contaminants in food by biomarker monitoring is promising and strongly developing. The current state of the art as well as the existing data gaps and challenges for the future were defined. They include (1) using PBK modelling and duplicate diet studies to establish, preferably in humans, correlations between external exposure and biomarkers; (2) elucidation of the possible endogenous formation of the process-related contaminants and the resulting biomarker levels; (3) the influence of inter-individual variations and how to include that in the biomarker-based exposure predictions; (4) the correction for confounding factors; (5) the value of the different biomarkers in relation to exposure scenario's and risk assessment, and (6) the possibilities of novel methodologies. In spite of these challenges it can be concluded that biomarker-based exposure assessment provides a unique opportunity to more accurately assess consumer exposure to process-related contaminants in food and thus to better inform risk assessment.

Age-related perspectives and emotion processing.

Science.gov (United States)

Lynchard, Nicholas A; Radvansky, Gabriel A

2012-12-01

Emotion is processed differently in younger and older adults. Older adults show a positivity effect, whereas younger adults show a negativity effect. Socioemotional selectivity theory suggests that these effects can be elicited in any age group when age-related perspectives are manipulated. To examine this, younger and older adults were oriented to actual and age-contrasting possible selves. Emotion activations were assessed using lexical decision. In line with socioemotional selectivity theory, shifts in emotion orientation varied according to perspective, with both younger and older adults showing a negativity effect when a younger adult perspective was taken and a positivity effect when an older adult perspective was taken. 2013 APA, all rights reserved

Charge Exchange in Low-Energy H, D + C4+ Collisions with Full Account of Electron Translation

Directory of Open Access Journals (Sweden)

N. Vaeck

2002-03-01

Full Text Available We report the application of the quantum approach, which takes full account of electron translation at low collisional energies, to the charge exchange process H, D + C4+ → H+, D+ + C3+(3s; 3p; 3d. The partial and the total integral cross sections of the process are calculated in the energy range from 1 till 60 eV/amu. It is shown that the present results are independent from the upper integration limit for numerical solution of the coupled channel equations although nonadiabatic couplings remain nonzero up to infinity. The calculated partial and total cross sections are in agreement with the previous low-energy calculations and the available experimental data. It is shown that for low collisional energies the isotopic effect takes place. The observed effect is explained in terms of the nonadiabatic dynamics.

Processing Relative Clause Extractions in Swedish

Directory of Open Access Journals (Sweden)

Damon Tutunjian

2017-12-01

Full Text Available Relative clauses are considered strong islands for extraction across languages. Swedish comprises a well-known exception, allegedly allowing extraction from relative clauses (RCE, raising the possibility that island constraints may be subject to “deep variation” between languages. One alternative is that such exceptions are only illusory and represent “surface variation” attributable to independently motivated syntactic properties. Yet, to date, no surface account has proven tenable for Swedish RCEs. The present study uses eyetracking while reading to test whether the apparent acceptability of Swedish RCEs has any processing correlates at the point of filler integration compared to uncontroversial strong island violations. Experiment 1 tests RCE against licit that-clause extraction (TCE, illicit extraction from a non-restrictive relative clause (NRCE, and an intransitive control. For this, RCE was found to pattern similarly to TCE at the point of integration in early measures, but between TCE and NRCE in total durations. Experiment 2 uses RCE and extraction from a subject NP island (SRCE to test the hypothesis that only non-islands will show effects of implausible filler-verb dependencies. RCE showed sensitivity to the plausibility manipulation across measures at the first potential point of filler integration, whereas such effects were limited to late measures for SRCE. In addition, structural facilitation was seen across measures for RCE relative to SRCE. We propose that our results are compatible with RCEs being licit weak island extractions in Swedish, and that the overall picture speaks in favor of a surface rather than a deep variation approach to the lack of island effects in Swedish RCEs.

Brain Signals of Face Processing as Revealed by Event-Related Potentials

Directory of Open Access Journals (Sweden)

Ela I. Olivares

2015-01-01

Full Text Available We analyze the functional significance of different event-related potentials (ERPs as electrophysiological indices of face perception and face recognition, according to cognitive and neurofunctional models of face processing. Initially, the processing of faces seems to be supported by early extrastriate occipital cortices and revealed by modulations of the occipital P1. This early response is thought to reflect the detection of certain primary structural aspects indicating the presence grosso modo of a face within the visual field. The posterior-temporal N170 is more sensitive to the detection of faces as complex-structured stimuli and, therefore, to the presence of its distinctive organizational characteristics prior to within-category identification. In turn, the relatively late and probably more rostrally generated N250r and N400-like responses might respectively indicate processes of access and retrieval of face-related information, which is stored in long-term memory (LTM. New methods of analysis of electrophysiological and neuroanatomical data, namely, dynamic causal modeling, single-trial and time-frequency analyses, are highly recommended to advance in the knowledge of those brain mechanisms concerning face processing.

Data on inelastic processes in low-energy potassium-hydrogen and rubidium-hydrogen collisions

Science.gov (United States)

Yakovleva, S. A.; Barklem, P. S.; Belyaev, A. K.

2018-01-01

Two sets of rate coefficients for low-energy inelastic potassium-hydrogen and rubidium-hydrogen collisions were computed for each collisional system based on two model electronic structure calculations, performed by the quantum asymptotic semi-empirical and the quantum asymptotic linear combinations of atomic orbitals (LCAO) approaches, followed by quantum multichannel calculations for the non-adiabatic nuclear dynamics. The rate coefficients for the charge transfer (mutual neutralization, ion-pair formation), excitation and de-excitation processes are calculated for all transitions between the five lowest lying covalent states and the ionic states for each collisional system for the temperature range 1000-10 000 K. The processes involving higher lying states have extremely low rate coefficients and, hence, are neglected. The two model calculations both single out the same partial processes as having large and moderate rate coefficients. The largest rate coefficients correspond to the mutual neutralization processes into the K(5s 2S) and Rb(4d 2D) final states and at temperature 6000 K have values exceeding 3 × 10-8 cm3 s-1 and 4 × 10-8 cm3 s-1, respectively. It is shown that both the semi-empirical and the LCAO approaches perform equally well on average and that both sets of atomic data have roughly the same accuracy. The processes with large and moderate rate coefficients are likely to be important for non-LTE modelling in atmospheres of F, G and K-stars, especially metal-poor stars.

Retrodictive determinism. [covariant and transformational behavior of tensor fields in hydrodynamics and thermodynamics

Science.gov (United States)

Kiehn, R. M.

1976-01-01

With respect to irreversible, non-homeomorphic maps, contravariant and covariant tensor fields have distinctly natural covariance and transformational behavior. For thermodynamic processes which are non-adiabatic, the fact that the process cannot be represented by a homeomorphic map emphasizes the logical arrow of time, an idea which encompasses a principle of retrodictive determinism for covariant tensor fields.

Individual Differences in Spatial Relation Processing: Effects of Strategy, Ability, and Gender

Science.gov (United States)

van der Ham, Ineke J. M.; Borst, Gregoire

2011-01-01

Numerous studies have focused on the distinction between categorical and coordinate spatial relations. Categorical relations are propositional and abstract, and often related to a left hemisphere advantage. Coordinate relations specify the metric information of the relative locations of objects, and can be linked to right hemisphere processing.…

Universal current-velocity relation of skyrmion motion in chiral magnets

Science.gov (United States)

Iwasaki, Junichi; Mochizuki, Masahito; Nagaosa, Naoto

2013-03-01

Current-driven motion of the magnetic domain wall requires large critical current density jc ~109 -1012 A/m2, at which the joule heating is a serious problem. The skyrmions recently discovered in chiral magnets, on the other hand, have much smaller critical current of jc ~105 -106 A/m2. We present a numerical simulation of the Landau-Lifshitz-Gilbert equation, which reveals a remarkably robust and universal current-velocity relation of the slyrmion motion driven by the spin transfer torque unaffected by either impurities or nonadiabatic effect in sharp contrast to the case of domain wall or spin helix (HL). Simulation results are analyzed using a theory based on Thiele's equation, and it is concluded that this surprising behavior is due to the Magnus force and flexible shape-deformation of individual skyrmions and skyrmion crystal (SkX), which enable them to avoid pinning centers and then weaken the net pinning force. Dynamical deformation of SkX leads to the fluctuation of Bragg peak with large amplitude, which can be detected by the recent neutron-scattering experiment.

Emergence of a fluctuation relation for heat in nonequilibrium Landauer processes

Science.gov (United States)

Taranto, Philip; Modi, Kavan; Pollock, Felix A.

2018-05-01

In a generalized framework for the Landauer erasure protocol, we study bounds on the heat dissipated in typical nonequilibrium quantum processes. In contrast to thermodynamic processes, quantum fluctuations are not suppressed in the nonequilibrium regime and cannot be ignored, making such processes difficult to understand and treat. Here we derive an emergent fluctuation relation that virtually guarantees the average heat produced to be dissipated into the reservoir either when the system or reservoir is large (or both) or when the temperature is high. The implication of our result is that for nonequilibrium processes, heat fluctuations away from its average value are suppressed independently of the underlying dynamics exponentially quickly in the dimension of the larger subsystem and linearly in the inverse temperature. We achieve these results by generalizing a concentration of measure relation for subsystem states to the case where the global state is mixed.

Feed Basis for Processing Relatively Low Radioactivity Waste Tanks

International Nuclear Information System (INIS)

Pike, J.A.

2002-01-01

This paper presents the characterization of potential feed for processing relatively low radioactive waste tanks. The feed characterization is based on waste characterization data extracted from the waste characterization system. This data is compared to salt cake sample results from Tanks 37, 38 and 41

Reward processing and mood-related symptoms: An RDoC and translational neuroscience perspective.

Science.gov (United States)

Nusslock, Robin; Alloy, Lauren B

2017-07-01

Two objectives of the NIMH Research Domain Criteria (RDoC) initiative are to identify (a) mechanisms that are common to multiple psychiatric disorders, and (b) mechanisms that are unique to specific psychiatric symptoms, and that reflect markers of differential risk for these symptoms. With respect to these objectives, a brain-behavior dimension that has received considerable attention and that is directly relevant to the Positive Valence Systems domain of the RDoC initiative involves reward processing. The present review paper first examines the relationship between reward processing and mood-related symptoms from an RDoC perspective. We then place this work in a larger context by examining the relationship between reward processing abnormalities and psychiatric symptoms defined broadly, including mood-related symptoms, schizophrenia, and addiction. Our review suggests that reward hyposensitivity relates to a subtype of anhedonia characterized by motivational deficits in unipolar depression, and reward hypersensitivity relates to a cluster of hypo/manic symptoms characterized by excessive approach motivation in the context of bipolar disorder. Integrating this perspective with research on reward processing abnormalities in schizophrenia and addiction, we further argue that the principles of equifinality and multifinality may be preferable to a transdiagnostic perspective for conceptualizing the relationship between reward processing and psychiatric symptoms defined broadly. We propose that vulnerability to either motivational anhedonia or approach-related hypo/manic symptoms involve extreme and opposite profiles of reward processing. We further propose that an equifinality and multifinality perspective may serve as a useful framework for future research on reward processing abnormalities and psychiatric symptoms. Copyright © 2017. Published by Elsevier B.V.

The Aharonov-Anandan phase of a classical dynamical system seen mathematically as a quantum dynamical system

OpenAIRE

Segre, Gavriel

2005-01-01

It is shown that the non-adiabatic Hannay's angle of an integrable non-degenerate classical hamiltonian dynamical system may be related to the Aharonov-Anandan phase it develops when it is looked mathematically as a quantum dynamical system.

Attenuation of deep semantic processing during mind wandering: an event-related potential study.

Science.gov (United States)

Xu, Judy; Friedman, David; Metcalfe, Janet

2018-03-21

Although much research shows that early sensory and attentional processing is affected by mind wandering, the effect of mind wandering on deep (i.e. semantic) processing is relatively unexplored. To investigate this relation, we recorded event-related potentials as participants studied English-Spanish word pairs, one at a time, while being intermittently probed for whether they were 'on task' or 'mind wandering'. Both perceptual processing, indexed by the P2 component, and deep processing, indexed by a late, sustained slow wave maximal at parietal electrodes, was attenuated during periods preceding participants' mind wandering reports. The pattern when participants were on task, rather than mind wandering, is similar to the subsequent memory or difference in memory effect. These results support previous findings of sensory attenuation during mind wandering, and extend them to a long-duration slow wave by suggesting that the deeper and more sustained levels of processing are also disrupted.

The Recording and Quantification of Event-Related Potentials: II. Signal Processing and Analysis

Directory of Open Access Journals (Sweden)

Paniz Tavakoli

2015-06-01

Full Text Available Event-related potentials are an informative method for measuring the extent of information processing in the brain. The voltage deflections in an ERP waveform reflect the processing of sensory information as well as higher-level processing that involves selective attention, memory, semantic comprehension, and other types of cognitive activity. ERPs provide a non-invasive method of studying, with exceptional temporal resolution, cognitive processes in the human brain. ERPs are extracted from scalp-recorded electroencephalography by a series of signal processing steps. The present tutorial will highlight several of the analysis techniques required to obtain event-related potentials. Some methodological issues that may be encountered will also be discussed.

Depth and Elaboration of Processing in Relation to Age.

Science.gov (United States)

Simon, Eileen

1979-01-01

The recall effectiveness of semantic and phonemic cues was compared to uncover the pattern of deep and elaborate processing in relation to age and experimental treatment. It was concluded that aging results in poor elaboration, especially in inefficient integration of word events with the context of presentation. (Author/CP)

Specific requirements of GS-R3 related to process implementation

International Nuclear Information System (INIS)

Florescu, N.

2009-01-01

The PowerPoint presentation gives: an overview of IAEA management system requirements or topics; - the requirements specific to processes and process implementation; - the key practical challenge of using the process approach specified in IAEA SG GS-G3.1 and GS-G3.5. The following items are thoroughly discussed: - Requirements related to specific process implementation and developing processes; - Process management; Generic management; - System processes: - Control of documents; Control of products; Control of records; - Purchasing; - Communication; - Managing organizational change; - Other requirements concerning the process management system; - General management system; - Grading; - Documentation; - Fulfilling the requirements of interested parties; - Management responsibility; - Planning responsibility and authority for the management system monitoring and measurement; - Independent assessment; - Management system review; - Non-conformances, corrective and preventive actions; - Improvement key practical challenge of using the process approach specified in IAEA SG GS-G3.1 and GS-G3.5; - Key challenge: - Process common to all stages; - Phases of process development proposed by IAEA. The following conclusions complete the presentation: GS-R-3 sets basic requirements for process-based integrated management system; - Some key generic processes required, no specific process model favoured namely, no reference to management, core and support processes; - Up to organization to determine appropriate process model; - Easily applicable to a wide range of facilities and activities, including those of a regulatory body; - Specific requirements are found in specific Safety Guide. (author)

Sex differences in humor processing: An event-related potential study.

Science.gov (United States)

Chang, Yi-Tzu; Ku, Li-Chuan; Chen, Hsueh-Chih

2018-02-01

Numerous behavioral studies and a handful of functional neuroimaging studies have reported sex differences in humor. However, no study to date has examined differences in the time-course of brain activity during multistage humor processing between the sexes. The purpose of this study was to compare real-time dynamics related to humor processing between women and men, with reference to a proposed three-stage model (involving incongruity detection, incongruity resolution, and elaboration stages). Forty undergraduate students (20 women) underwent event-related potential recording while subjectively rating 30 question-answer-type jokes and 30 question-answer-type statements in a random order. Sex differences were revealed by analyses of the mean amplitudes of difference waves during a specific time window between 1000 and 1300 ms poststimulus onset (P1000-1300). This indicates that women recruited more mental resources to integrate cognitive and emotional components at this late stage. In contrast, men recruited more automated processes during the transition from the cognitive operations of the incongruity resolution stage to the emotional response of the humor elaboration stage. Our results suggest that sex differences in humor processing lie in differences in the integration of cognitive and emotional components, which are closely linked and interact reciprocally, particularly in women. Copyright © 2017 Elsevier Inc. All rights reserved.

Dysfunctional error-related processing in incarcerated youth with elevated psychopathic traits

Science.gov (United States)

Maurer, J. Michael; Steele, Vaughn R.; Cope, Lora M.; Vincent, Gina M.; Stephen, Julia M.; Calhoun, Vince D.; Kiehl, Kent A.

2016-01-01

Adult psychopathic offenders show an increased propensity towards violence, impulsivity, and recidivism. A subsample of youth with elevated psychopathic traits represent a particularly severe subgroup characterized by extreme behavioral problems and comparable neurocognitive deficits as their adult counterparts, including perseveration deficits. Here, we investigate response-locked event-related potential (ERP) components (the error-related negativity [ERN/Ne] related to early error-monitoring processing and the error-related positivity [Pe] involved in later error-related processing) in a sample of incarcerated juvenile male offenders (n = 100) who performed a response inhibition Go/NoGo task. Psychopathic traits were assessed using the Hare Psychopathy Checklist: Youth Version (PCL:YV). The ERN/Ne and Pe were analyzed with classic windowed ERP components and principal component analysis (PCA). Using linear regression analyses, PCL:YV scores were unrelated to the ERN/Ne, but were negatively related to Pe mean amplitude. Specifically, the PCL:YV Facet 4 subscale reflecting antisocial traits emerged as a significant predictor of reduced amplitude of a subcomponent underlying the Pe identified with PCA. This is the first evidence to suggest a negative relationship between adolescent psychopathy scores and Pe mean amplitude. PMID:26930170

Graphic Arts: Book Three. The Press and Related Processes.

Science.gov (United States)

Farajollahi, Karim; And Others

The third of a three-volume set of instructional materials for a graphic arts course, this manual consists of nine instructional units dealing with presses and related processes. Covered in the units are basic press fundamentals, offset press systems, offset press operating procedures, offset inks and dampening chemistry, preventive maintenance…

Age-related Decline in Case-Marker Processing and its Relation to Working Memory Capacity.

Science.gov (United States)

Sung, Jee Eun

2017-09-01

Purposes of the current study were to investigate whether age-related decline emerged in a case-marker assignment task (CMAT) and to explore the relationship between working-memory (WM) capacity and case-marker processing. A total of 121 individuals participated in the study with 62 younger adults and 59 elderly adults. All were administered a CMAT that consisted of active and passive constructions with canonical and noncanonical word-order conditions. A composite measure of WM tasks served as an index of participants' WM capacity. The older group performed worse than the younger group, and the noncanonical word order elicited worse performance than the canonical condition. The older group demonstrated greater difficulty in case-marker processing under the canonical condition and passive construction. Regression results revealed that age, education, and sentence type were the best predictors to account for performance on the CMAT. The canonicity of word order and passive construction were critical factors related to decline in abilities in a case-marker assignment. The combination of age, education, and sentence type factors accounted for overall performance on case-marker processing. Results indicated the crucial necessity to find a cognitively and linguistically demanding condition that elicits aging effects most efficiently, considering language-specific syntactic features. © The Author 2016. Published by Oxford University Press on behalf of The Gerontological Society of America. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

Charge exchange in collisions of beryllium with its ion.

Science.gov (United States)

Zhang, Peng; Dalgarno, Alexander; Côté, Robin; Bodo, Enrico

2011-11-14

Close-coupling calculations of the resonance and near resonance charge exchange in ion-atom collisions of Be at low and intermediate energies are presented. Accurate ab initio calculations are carried out of the Born-Oppenheimer potentials and the non-adiabatic couplings that are due to the finite nuclear masses and drive the near resonance charge exchange. We show that the near resonance charge exchange cross section follows Wigner's threshold law of inelastic processes for energies below 10(-8) eV and that the zero temperature rate constant for it is 4.5 × 10(-10) cm(3) s(-1). At collision energies much larger than the isotope shift of the ionization potentials of the atoms, we show that the near resonance charge exchange process is equivalent to the resonance charge exchange with cross sections having a logarithmic dependence. We also investigate the perturbation to the charge exchange process due to the non-adiabatic interaction to an electronic excited state. We show that the influence is negligible at low temperatures and still small at intermediate energies despite the presence of resonances.

Spin Transport in Ferromagnetic and Antiferromagnetic Textures

KAUST Repository

Akosa, Collins Ashu

2016-01-01

in this thesis, the current-driven velocity of magnetic textures is related to the ratio between the so-called non-adiabatic torque and magnetic damping. Uncovering the physics underlying these phenomena can lead to the optimal design of magnetic systems

Handedness is related to neural mechanisms underlying hemispheric lateralization of face processing

Science.gov (United States)

Frässle, Stefan; Krach, Sören; Paulus, Frieder Michel; Jansen, Andreas

2016-06-01

While the right-hemispheric lateralization of the face perception network is well established, recent evidence suggests that handedness affects the cerebral lateralization of face processing at the hierarchical level of the fusiform face area (FFA). However, the neural mechanisms underlying differential hemispheric lateralization of face perception in right- and left-handers are largely unknown. Using dynamic causal modeling (DCM) for fMRI, we aimed to unravel the putative processes that mediate handedness-related differences by investigating the effective connectivity in the bilateral core face perception network. Our results reveal an enhanced recruitment of the left FFA in left-handers compared to right-handers, as evidenced by more pronounced face-specific modulatory influences on both intra- and interhemispheric connections. As structural and physiological correlates of handedness-related differences in face processing, right- and left-handers varied with regard to their gray matter volume in the left fusiform gyrus and their pupil responses to face stimuli. Overall, these results describe how handedness is related to the lateralization of the core face perception network, and point to different neural mechanisms underlying face processing in right- and left-handers. In a wider context, this demonstrates the entanglement of structurally and functionally remote brain networks, suggesting a broader underlying process regulating brain lateralization.

Bibliography on the stochastic processes in plasma and related problems

International Nuclear Information System (INIS)

Polovin, R.V.

1976-01-01

Stochastic processes in plasma and related matters. The bibliography contains 500 references and was compiled from the open literature only. Some references are annotated or completed with short abstracts. There are subject and authors indexes

Timing matters: The processing of pitch relations

Directory of Open Access Journals (Sweden)

Annekathrin eWeise

2014-06-01

Full Text Available The human central auditory system can automatically extract abstract regularities from a variant auditory input. To this end, temporarily separated events need to be related. This study tested whether the timing between events, falling either within or outside the temporal window of integration (~350 ms, impacts the extraction of abstract feature relations. We utilized tone pairs for which tones within but not across pairs revealed a constant pitch relation (e.g. pitch of 2nd tone of a pair higher than pitch of 1st tone, while absolute pitch values varied across pairs. We measured the Mismatch Negativity (MMN; the brain’s error signal to auditory regularity violations to 2nd tones that rarely violated the pitch relation (e.g. pitch of 2nd tone lower. A Short condition in which tone duration (90 ms and stimulus onset asynchrony between the tones of a pair were short (110 ms was compared to two conditions, where this onset asynchrony was long (510 ms. In the Long Gap condition the tone durations were identical to Short (90 ms, but the silent interval was prolonged by 400 ms. In Long Tone the duration of the first tone was prolonged by 400 ms, while the silent interval was comparable to Short (20 ms. Results show a frontocentral MMN of comparable amplitude in all conditions. Thus, abstract pitch relations can be extracted even when the within-pair timing exceeds the integration period. Source analyses indicate MMN generators in the supratemporal cortex. Interestingly, they were located more anterior in Long Gap than in Short and Long Tone. Moreover, frontal generator activity was found for Long Gap and Long Tone. Thus, the way in which the system automatically registers irregular abstract pitch relations depends on the timing of the events to be linked. Pending that the current MMN data mirror established abstract rule representations coding the regular pitch relation, neural processes building these templates vary with timing.

Timing matters: the processing of pitch relations

Science.gov (United States)

Weise, Annekathrin; Grimm, Sabine; Trujillo-Barreto, Nelson J.; Schröger, Erich

2014-01-01

The human central auditory system can automatically extract abstract regularities from a variant auditory input. To this end, temporarily separated events need to be related. This study tested whether the timing between events, falling either within or outside the temporal window of integration (~350 ms), impacts the extraction of abstract feature relations. We utilized tone pairs for which tones within but not across pairs revealed a constant pitch relation (e.g., pitch of second tone of a pair higher than pitch of first tone, while absolute pitch values varied across pairs). We measured the mismatch negativity (MMN; the brain’s error signal to auditory regularity violations) to second tones that rarely violated the pitch relation (e.g., pitch of second tone lower). A Short condition in which tone duration (90 ms) and stimulus onset asynchrony between the tones of a pair were short (110 ms) was compared to two conditions, where this onset asynchrony was long (510 ms). In the Long Gap condition, the tone durations were identical to Short (90 ms), but the silent interval was prolonged by 400 ms. In Long Tone, the duration of the first tone was prolonged by 400 ms, while the silent interval was comparable to Short (20 ms). Results show a frontocentral MMN of comparable amplitude in all conditions. Thus, abstract pitch relations can be extracted even when the within-pair timing exceeds the integration period. Source analyses indicate MMN generators in the supratemporal cortex. Interestingly, they were located more anterior in Long Gap than in Short and Long Tone. Moreover, frontal generator activity was found for Long Gap and Long Tone. Thus, the way in which the system automatically registers irregular abstract pitch relations depends on the timing of the events to be linked. Pending that the current MMN data mirror established abstract rule representations coding the regular pitch relation, neural processes building these templates vary with timing. PMID:24966823

Cross-language activation of morphological relatives in cognates: the role of orthographic overlap and task-related processing

Science.gov (United States)

Mulder, Kimberley; Dijkstra, Ton; Baayen, R. Harald

2015-01-01

We considered the role of orthography and task-related processing mechanisms in the activation of morphologically related complex words during bilingual word processing. So far, it has only been shown that such morphologically related words (i.e., morphological family members) are activated through the semantic and morphological overlap they share with the target word. In this study, we investigated family size effects in Dutch-English identical cognates (e.g., tent in both languages), non-identical cognates (e.g., pil and pill, in English and Dutch, respectively), and non-cognates (e.g., chicken in English). Because of their cross-linguistic overlap in orthography, reading a cognate can result in activation of family members both languages. Cognates are therefore well-suited for studying mechanisms underlying bilingual activation of morphologically complex words. We investigated family size effects in an English lexical decision task and a Dutch-English language decision task, both performed by Dutch-English bilinguals. English lexical decision showed a facilitatory effect of English and Dutch family size on the processing of English-Dutch cognates relative to English non-cognates. These family size effects were not dependent on cognate type. In contrast, for language decision, in which a bilingual context is created, Dutch and English family size effects were inhibitory. Here, the combined family size of both languages turned out to better predict reaction time than the separate family size in Dutch or English. Moreover, the combined family size interacted with cognate type: the response to identical cognates was slowed by morphological family members in both languages. We conclude that (1) family size effects are sensitive to the task performed on the lexical items, and (2) depend on both semantic and formal aspects of bilingual word processing. We discuss various mechanisms that can explain the observed family size effects in a spreading activation framework

Cross-language activation of morphological relatives in cognates: The role of orthographic overlap and task-related processing

Directory of Open Access Journals (Sweden)

Kimberley eMulder

2015-02-01

Full Text Available We considered the role of orthography and task-related processing mechanisms in the activation of morphologically related complex words during bilingual word processing. So far, it has only been shown that such morphologically related words (i.e., morphological family members are activated through the semantic and morphological overlap they share with the target word. In this study, we investigated family size effects in Dutch-English identical cognates (e.g., tent in both languages, non-identical cognates (e.g., pil and pill, in English and Dutch, respectively, and non-cognates (e.g., chicken in English. Because of their cross-linguistic overlap in orthography, reading a cognate can result in activation of family members both languages. Cognates are therefore well-suited for studying mechanisms underlying bilingual activation of morphologically complex words. We investigated family size effects in an English lexical decision task and a Dutch-English language decision task, both performed by Dutch-English bilinguals. English lexical decision showed a facilitatory effect of English and Dutch family size on the processing of English-Dutch cognates relative to English non-cognates. These family size effects were not dependent on cognate type. In contrast, for language decision, in which a bilingual context is created, Dutch and English family size effects were inhibitory. Here, the combined family size of both languages turned out to better predict reaction time than the separate family size in Dutch or English. Moreover, the combined family size interacted with cognate type: The response to identical cognates was slowed by morphological family members in both languages. We conclude that (1 family size effects are sensitive to the task performed on the lexical items, and (2 depend on both semantic and formal aspects of bilingual word processing. We discuss various mechanisms that can explain the observed family size effects in a spreading

Gender and neural substrates subserving implicit processing of death-related linguistic cues.

Science.gov (United States)

Qin, Jungang; Shi, Zhenhao; Ma, Yina; Han, Shihui

2018-02-01

Our recent functional magnetic resonance imaging study revealed decreased activities in the anterior cingulate cortex (ACC) and bilateral insula for women during the implicit processing of death-related linguistic cues. Current work tested whether aforementioned activities are common for women and men and explored potential gender differences. We scanned twenty males while they performed a color-naming task on death-related, negative-valence, and neutral-valence words. Whole-brain analysis showed increased left frontal activity and decreased activities in the ACC and bilateral insula to death-related versus negative-valence words for both men and women. However, relative to women, men showed greater increased activity in the left middle frontal cortex and decreased activity in the right cerebellum to death-related versus negative-valence words. The results suggest, while implicit processing of death-related words is characterized with weakened sense of oneself for both women and men, men may recruit stronger cognitive regulation of emotion than women.

Evaluation of poultry processing practices, related public health laws ...

African Journals Online (AJOL)

Evaluation of poultry processing practices, related public health laws and diseases of chickens at slaughter: A pilot study in Kaduna state. ... The PDF file you selected should load here if your Web browser has a PDF reader plug-in installed (for example, a recent version of Adobe Acrobat Reader). If you would like more ...

Attentional selection of relative SF mediates global versus local processing: evidence from EEG.

Science.gov (United States)

Flevaris, Anastasia V; Bentin, Shlomo; Robertson, Lynn C

2011-06-13

Previous research on functional hemispheric differences in visual processing has associated global perception with low spatial frequency (LSF) processing biases of the right hemisphere (RH) and local perception with high spatial frequency (HSF) processing biases of the left hemisphere (LH). The Double Filtering by Frequency (DFF) theory expanded this hypothesis by proposing that visual attention selects and is directed to relatively LSFs by the RH and relatively HSFs by the LH, suggesting a direct causal relationship between SF selection and global versus local perception. We tested this idea in the current experiment by comparing activity in the EEG recorded at posterior right and posterior left hemisphere sites while participants' attention was directed to global or local levels of processing after selection of relatively LSFs versus HSFs in a previous stimulus. Hemispheric asymmetry in the alpha band (8-12 Hz) during preparation for global versus local processing was modulated by the selected SF. In contrast, preparatory activity associated with selection of SF was not modulated by the previously attended level (global/local). These results support the DFF theory that top-down attentional selection of SF mediates global and local processing.

Diabatic and adiabatic representations for atomic collision processes

International Nuclear Information System (INIS)

Delos, J.B.; Thorson, W.R.

1979-01-01

A consistent general definition of diabatic representations has not previously been given, even though many practical examples of such representations have been constructed for specific problems. Such a definition is provided in this paper. Beginning with a classical trajectory formulation, we describe the form and behavior of velocity-dependent couplings in slow collisions, including the effects of electron-translation factors (ETF's). We compare the couplings arising from atomic representations and atomic ETF's with those arising from molecular representations and ''switching function'' ETF's. We show that a unique set of switching functions makes the two descriptions identical in their effects. We then show that an acceptable general definition of a diabatic representation is provided by the condition P+A=0, where P is the usual nonadiabatic coupling matrix and A represents corrections to it arising from electron translation factors (ETF's). Two distinct types of diabatic representation result, depending on the definition taken for A. States that undergo no deformation are called F diabatic; those that have no velocity-dependent couplings are called M diabatic. Finally, we discuss the properties of representations that are partially diabatic and partially adiabatic, and we give some rules for the construction of representations that should be nearly optimal for describing many types of collision processes

Environmental impact assessment in urban transport planning: Exploring process-related barriers in Spanish practice

Energy Technology Data Exchange (ETDEWEB)

Soria-Lara, Julio A., E-mail: j.a.sorialara@uva.nl; Bertolini, Luca, E-mail: l.bertolini@uva.nl; Brömmelstroet, Marco te, E-mail: M.C.G.teBrommelstroet@uva.nl

2015-01-15

The effectiveness of EIA for evaluating transport planning projects is increasingly being questioned by practitioners, institutions and scholars. The academic literature has traditionally focused more on solving content-related problems with EIA (i.e. the measurement of environmental effects) than on process-related issues (i.e. the role of EIA in the planning process and the interaction between key actors). Focusing only on technical improvements is not sufficient for rectifying the effectiveness problems of EIA. In order to address this knowledge gap, the paper explores how EIA is experienced in the Spanish planning context and offers in-depth insight into EIA process-related issues in the field of urban transport planning. From the multitude of involved actors, the research focuses on exploring the perceptions of the two main professional groups: EIA developers and transport planners. Through a web-based survey we assess the importance of process-related barriers to the effective use of EIA in urban transport planning. The analyses revealed process issues based fundamentally on unstructured stakeholders involvement and an inefficient public participation - Highlights: • Qualitative research on perceptions of EIA participants on EIA processes. • Web-based survey with different participants (EIA-developers; transport planners). • It was seen an inefficient participation of stakeholders during the EIA processes.

Environmental impact assessment in urban transport planning: Exploring process-related barriers in Spanish practice

International Nuclear Information System (INIS)

Soria-Lara, Julio A.; Bertolini, Luca; Brömmelstroet, Marco te

2015-01-01

The effectiveness of EIA for evaluating transport planning projects is increasingly being questioned by practitioners, institutions and scholars. The academic literature has traditionally focused more on solving content-related problems with EIA (i.e. the measurement of environmental effects) than on process-related issues (i.e. the role of EIA in the planning process and the interaction between key actors). Focusing only on technical improvements is not sufficient for rectifying the effectiveness problems of EIA. In order to address this knowledge gap, the paper explores how EIA is experienced in the Spanish planning context and offers in-depth insight into EIA process-related issues in the field of urban transport planning. From the multitude of involved actors, the research focuses on exploring the perceptions of the two main professional groups: EIA developers and transport planners. Through a web-based survey we assess the importance of process-related barriers to the effective use of EIA in urban transport planning. The analyses revealed process issues based fundamentally on unstructured stakeholders involvement and an inefficient public participation - Highlights: • Qualitative research on perceptions of EIA participants on EIA processes. • Web-based survey with different participants (EIA-developers; transport planners). • It was seen an inefficient participation of stakeholders during the EIA processes

Building on prior knowledge: schema-dependent encoding processes relate to academic performance.

Science.gov (United States)

van Kesteren, Marlieke T R; Rijpkema, Mark; Ruiter, Dirk J; Morris, Richard G M; Fernández, Guillén

2014-10-01

The acquisition and retention of conceptual knowledge is more effective in well-structured curricula that provide an optimal conceptual framework for learning new material. However, the neural mechanisms by which preexisting conceptual schemas facilitate learning are not yet well understood despite their fundamental importance. A preexisting schema has been shown to enhance memory by influencing the balance between activity within the medial-temporal lobe and the medial pFC during mnemonic processes such as encoding, consolidation, and retrieval. Specifically, correctly encoding and retrieving information that is related to preexisting schemas appears rather related to medial prefrontal processing, whereas information unrelated or inconsistent with preexisting schemas rather relates to enhanced medial temporal processing and enhanced interaction between these structures. To further investigate interactions between these regions during conceptual encoding in a real-world university setting, we probed human brain activity and connectivity using fMRI during educationally relevant conceptual encoding carefully embedded within two course programs. Early second-year undergraduate biology and education students were scanned while encoding new facts that were either related or unrelated to the preexisting conceptual knowledge they had acquired during their first year of study. Subsequently, they were tested on their knowledge of these facts 24 hr later. Memory scores were better for course-related information, and this enhancement was associated with larger medial-prefrontal, but smaller medial-temporal subsequent memory effects. These activity differences went along with decreased functional interactions between these regions. Furthermore, schema-related medial-prefrontal subsequent memory effects measured during this experiment were found to be predictive of second-year course performance. These results, obtained in a real-world university setting, reveal brain

Do Italian Companies Manage Work-Related Stress Effectively? A Process Evaluation in Implementing the INAIL Methodology.

Science.gov (United States)

Di Tecco, Cristina; Ronchetti, Matteo; Ghelli, Monica; Russo, Simone; Persechino, Benedetta; Iavicoli, Sergio

2015-01-01

Studies on Intervention Process Evaluation are attracting growing attention in the literature on interventions linked to stress and the wellbeing of workers. There is evidence that some elements relating to the process and content of an intervention may have a decisive role in implementing it by facilitating or hindering the effectiveness of the results. This study aimed to provide a process evaluation on interventions to assess and manage risks related to work-related stress using a methodological path offered by INAIL. The final sample is composed of 124 companies participating to an interview on aspects relating to each phase of the INAIL methodological path put in place to implement the intervention. INAIL methodology has been defined as useful in the process of assessing and managing the risks related to work-related stress. Some factors related to the process (e.g., implementation of a preliminary phase, workers' involvement, and use of external consultants) showed a role in significant differences that emerged in the levels of risk, particularly in relation to findings from the preliminary assessment. Main findings provide information on the key aspects of process and content that are useful in implementing an intervention for assessing and managing risks related to work-related stress.

Do Italian Companies Manage Work-Related Stress Effectively? A Process Evaluation in Implementing the INAIL Methodology

Science.gov (United States)

Di Tecco, Cristina; Ronchetti, Matteo; Ghelli, Monica; Russo, Simone; Persechino, Benedetta

2015-01-01

Studies on Intervention Process Evaluation are attracting growing attention in the literature on interventions linked to stress and the wellbeing of workers. There is evidence that some elements relating to the process and content of an intervention may have a decisive role in implementing it by facilitating or hindering the effectiveness of the results. This study aimed to provide a process evaluation on interventions to assess and manage risks related to work-related stress using a methodological path offered by INAIL. The final sample is composed of 124 companies participating to an interview on aspects relating to each phase of the INAIL methodological path put in place to implement the intervention. INAIL methodology has been defined as useful in the process of assessing and managing the risks related to work-related stress. Some factors related to the process (e.g., implementation of a preliminary phase, workers' involvement, and use of external consultants) showed a role in significant differences that emerged in the levels of risk, particularly in relation to findings from the preliminary assessment. Main findings provide information on the key aspects of process and content that are useful in implementing an intervention for assessing and managing risks related to work-related stress. PMID:26504788

Aiming to complete the matrix: Eye-movement analysis of processing strategies in children's relational thinking.

Science.gov (United States)

Chen, Zhe; Honomichl, Ryan; Kennedy, Diane; Tan, Enda

2016-06-01

The present study examines 5- to 8-year-old children's relation reasoning in solving matrix completion tasks. This study incorporates a componential analysis, an eye-tracking method, and a microgenetic approach, which together allow an investigation of the cognitive processing strategies involved in the development and learning of children's relational thinking. Developmental differences in problem-solving performance were largely due to deficiencies in engaging the processing strategies that are hypothesized to facilitate problem-solving performance. Feedback designed to highlight the relations between objects within the matrix improved 5- and 6-year-olds' problem-solving performance, as well as their use of appropriate processing strategies. Furthermore, children who engaged the processing strategies early on in the task were more likely to solve subsequent problems in later phases. These findings suggest that encoding relations, integrating rules, completing the model, and generalizing strategies across tasks are critical processing components that underlie relational thinking. (PsycINFO Database Record (c) 2016 APA, all rights reserved).

Attachment and children's biased attentional processing: evidence for the exclusion of attachment-related information.

Directory of Open Access Journals (Sweden)

Eva Vandevivere

Full Text Available Research in both infants and adults demonstrated that attachment expectations are associated with the attentional processing of attachment-related information. However, this research suffered from methodological issues and has not been validated across ages. Employing a more ecologically valid paradigm to measure attentional processes by virtue of eye tracking, the current study tested the defensive exclusion hypothesis in late childhood. According to this hypothesis, insecurely attached children are assumed to defensively exclude attachment-related information. We hypothesized that securely attached children process attachment- related neutral and emotional information in a more open manner compared to insecurely attached children. Sixty-two children (59.7% girls, 8-12 years completed two different tasks, while eye movements were recorded: task one presented an array of neutral faces including mother and unfamiliar women and task two presented the same with happy and angry faces. Results indicated that more securely attached children looked longer at mother's face regardless of the emotional expression. Also, they tend to have more maintained attention to mother's neutral face. Furthermore, more attachment avoidance was related to a reduced total viewing time of mother's neutral, happy, and angry face. Attachment anxiety was not consistently related to the processing of mother's face. Findings support the theoretical assumption that securely attached children have an open manner of processing all attachment-related information.

Electron capture in collisions of N+ with H and H+ with N

International Nuclear Information System (INIS)

Lin, C.Y.; Stancil, P.C.; Gu, J.P.; Buenker, R.J.; Kimura, M.

2005-01-01

Charge-transfer processes due to collisions of N + with atomic hydrogen and H + with atomic nitrogen are investigated using the quantum-mechanical molecular-orbital close-coupling (MOCC) method. The MOCC calculations utilize ab initio adiabatic potentials and nonadiabatic radial and rotational couplings obtained with the multireference single- and double-excitation configuration interaction approach. Total and state-selective cross sections for the energy range 0.1 meV/u-1 keV/u are presented and compared with existing experimental and theoretical data. A large number of low-energy resonances are obtained for exoergic channels and near thresholds of endoergic channels. Rate coefficients are also obtained and comparison to previous calculations suggests nonadiabatic effects dominate for temperatures greater than 20 000 K, but that the spin-orbit interaction plays a major role for lower temperatures

Electron capture in collisions of N+ with H and H+ with N

Science.gov (United States)

Lin, C. Y.; Stancil, P. C.; Gu, J. P.; Buenker, R. J.; Kimura, M.

2005-06-01

Charge-transfer processes due to collisions of N+ with atomic hydrogen and H+ with atomic nitrogen are investigated using the quantum-mechanical molecular-orbital close-coupling (MOCC) method. The MOCC calculations utilize ab initio adiabatic potentials and nonadiabatic radial and rotational couplings obtained with the multireference single- and double-excitation configuration interaction approach. Total and state-selective cross sections for the energy range 0.1meV/u-1keV/u are presented and compared with existing experimental and theoretical data. A large number of low-energy resonances are obtained for exoergic channels and near thresholds of endoergic channels. Rate coefficients are also obtained and comparison to previous calculations suggests nonadiabatic effects dominate for temperatures greater than 20 000 K, but that the spin-orbit interaction plays a major role for lower temperatures.

Adaptive memory: the survival scenario enhances item-specific processing relative to a moving scenario.

Science.gov (United States)

Burns, Daniel J; Hart, Joshua; Griffith, Samantha E; Burns, Amy D

2013-01-01

Nairne, Thompson, and Pandeirada (2007) found that retention of words rated for their relevance to survival is superior to that of words encoded under numerous other deep processing conditions. They suggested that our memory systems might have evolved to confer an advantage for survival-relevant information. Burns, Burns, and Hwang (2011) suggested a two-process explanation of the proximate mechanisms responsible for the survival advantage. Whereas most control tasks encourage only one type of processing, the survival task encourages both item-specific and relational processing. They found that when control tasks encouraged both types of processing, the survival processing advantage was eliminated. However, none of their control conditions included non-survival scenarios (e.g., moving, vacation, etc.), so it is not clear how this two-process explanation would explain the survival advantage when scenarios are used as control conditions. The present experiments replicated the finding that the survival scenario improves recall relative to a moving scenario in both a between-lists and within-list design and also provided evidence that this difference was accompanied by an item-specific processing difference, not a difference in relational processing. The implications of these results for several existing accounts of the survival processing effect are discussed.

Adaptive, maladaptive, mediational, and bidirectional processes of relational and physical aggression, relational and physical victimization, and peer liking.

Science.gov (United States)

Kawabata, Yoshito; Tseng, Wan-Ling; Crick, Nicki R

2014-01-01

A three-wave longitudinal study among ethnically diverse preadolescents (N = 597 at Time 1, ages 9-11) was conducted to examine adaptive, maladaptive, mediational, and bidirectional processes of relational and physical aggression, victimization, and peer liking indexed by peer acceptance and friendships. A series of nested structural equation models tested the hypothesized links among these peer-domain factors. It was hypothesized that (1) relational aggression trails both adaptive and maladaptive processes, linking to more peer victimization and more peer liking, whereas physical aggression is maladaptive, resulting in more peer victimization and less peer liking; (2) physical and relational victimization is maladaptive, relating to more aggression and less peer liking; (3) peer liking may be the social context that promotes relational aggression (not physical aggression), whereas peer liking may protect against peer victimization, regardless of its type; and (4) peer liking mediates the link between forms of aggression and forms of peer victimization. Results showed that higher levels of peer liking predicted relative increases in relational aggression (not physical aggression), which in turn led to more peer liking. On the other hand, more peer liking was predictive of relative decreases in relational aggression and relational victimization in transition to the next grade (i.e., fifth grade). In addition, relational victimization predicted relative increases in relational aggression and relative decreases in peer liking. Similarly, physical aggression was consistently and concurrently associated more physical victimization and was marginally predictive of relative increases in physical victimization in transition to the next grade. More peer liking predicted relative decreases in physical victimization, which resulted in lower levels of peer liking. The directionality and magnitude of these paths did not differ between boys and girls. © 2013 Wiley

Exact Time-Dependent Exchange-Correlation Potential in Electron Scattering Processes

Science.gov (United States)

Suzuki, Yasumitsu; Lacombe, Lionel; Watanabe, Kazuyuki; Maitra, Neepa T.

2017-12-01

We identify peak and valley structures in the exact exchange-correlation potential of time-dependent density functional theory that are crucial for time-resolved electron scattering in a model one-dimensional system. These structures are completely missed by adiabatic approximations that, consequently, significantly underestimate the scattering probability. A recently proposed nonadiabatic approximation is shown to correctly capture the approach of the electron to the target when the initial Kohn-Sham state is chosen judiciously, and it is more accurate than standard adiabatic functionals but ultimately fails to accurately capture reflection. These results may explain the underestimation of scattering probabilities in some recent studies on molecules and surfaces.

Constructing polyatomic potential energy surfaces by interpolating diabatic Hamiltonian matrices with demonstration on green fluorescent protein chromophore

Energy Technology Data Exchange (ETDEWEB)

Park, Jae Woo; Rhee, Young Min, E-mail: ymrhee@postech.ac.kr [Center for Self-assembly and Complexity, Institute for Basic Science (IBS), Pohang 790-784 (Korea, Republic of); Department of Chemistry, Pohang University of Science and Technology (POSTECH), Pohang 790-784 (Korea, Republic of)

2014-04-28

Simulating molecular dynamics directly on quantum chemically obtained potential energy surfaces is generally time consuming. The cost becomes overwhelming especially when excited state dynamics is aimed with multiple electronic states. The interpolated potential has been suggested as a remedy for the cost issue in various simulation settings ranging from fast gas phase reactions of small molecules to relatively slow condensed phase dynamics with complex surrounding. Here, we present a scheme for interpolating multiple electronic surfaces of a relatively large molecule, with an intention of applying it to studying nonadiabatic behaviors. The scheme starts with adiabatic potential information and its diabatic transformation, both of which can be readily obtained, in principle, with quantum chemical calculations. The adiabatic energies and their derivatives on each interpolation center are combined with the derivative coupling vectors to generate the corresponding diabatic Hamiltonian and its derivatives, and they are subsequently adopted in producing a globally defined diabatic Hamiltonian function. As a demonstration, we employ the scheme to build an interpolated Hamiltonian of a relatively large chromophore, para-hydroxybenzylidene imidazolinone, in reference to its all-atom analytical surface model. We show that the interpolation is indeed reliable enough to reproduce important features of the reference surface model, such as its adiabatic energies and derivative couplings. In addition, nonadiabatic surface hopping simulations with interpolation yield population transfer dynamics that is well in accord with the result generated with the reference analytic surface. With these, we conclude by suggesting that the interpolation of diabatic Hamiltonians will be applicable for studying nonadiabatic behaviors of sizeable molecules.

Effects of relative embodiment in lexical and semantic processing of verbs.

Science.gov (United States)

Sidhu, David M; Kwan, Rachel; Pexman, Penny M; Siakaluk, Paul D

2014-06-01

Research examining semantic richness effects in visual word recognition has shown that multiple dimensions of meaning are activated in the process of word recognition (e.g., Yap et al., 2012). This research has, however, been limited to nouns. In the present research we extended the semantic richness approach to verb stimuli in order to investigate how verb meanings are represented. We characterized a dimension of relative embodiment for verbs, based on the bodily sense described by Borghi and Cimatti (2010), and collected ratings on that dimension for 687 English verbs. The relative embodiment ratings revealed that bodily experience was judged to be more important to the meanings of some verbs (e.g., dance, breathe) than to others (e.g., evaporate, expect). We then tested the effects of relative embodiment and imageability on verb processing in lexical decision (Experiment 1), action picture naming (Experiment 2), and syntactic classification (Experiment 3). In all three experiments results showed facilitatory effects of relative embodiment, but not imageability: latencies were faster for relatively more embodied verbs, even after several other lexical variables were controlled. The results suggest that relative embodiment is an important aspect of verb meaning, and that the semantic richness approach holds promise as a strategy for investigating other aspects of verb meaning. Copyright © 2014 Elsevier B.V. All rights reserved.

A standard curve based method for relative real time PCR data processing

Directory of Open Access Journals (Sweden)

Krause Andreas

2005-03-01

Full Text Available Abstract Background Currently real time PCR is the most precise method by which to measure gene expression. The method generates a large amount of raw numerical data and processing may notably influence final results. The data processing is based either on standard curves or on PCR efficiency assessment. At the moment, the PCR efficiency approach is preferred in relative PCR whilst the standard curve is often used for absolute PCR. However, there are no barriers to employ standard curves for relative PCR. This article provides an implementation of the standard curve method and discusses its advantages and limitations in relative real time PCR. Results We designed a procedure for data processing in relative real time PCR. The procedure completely avoids PCR efficiency assessment, minimizes operator involvement and provides a statistical assessment of intra-assay variation. The procedure includes the following steps. (I Noise is filtered from raw fluorescence readings by smoothing, baseline subtraction and amplitude normalization. (II The optimal threshold is selected automatically from regression parameters of the standard curve. (III Crossing points (CPs are derived directly from coordinates of points where the threshold line crosses fluorescence plots obtained after the noise filtering. (IV The means and their variances are calculated for CPs in PCR replicas. (V The final results are derived from the CPs' means. The CPs' variances are traced to results by the law of error propagation. A detailed description and analysis of this data processing is provided. The limitations associated with the use of parametric statistical methods and amplitude normalization are specifically analyzed and found fit to the routine laboratory practice. Different options are discussed for aggregation of data obtained from multiple reference genes. Conclusion A standard curve based procedure for PCR data processing has been compiled and validated. It illustrates that

Event-related Potentials Reflecting the Processing of Phonological Constraint Violations

NARCIS (Netherlands)

Domahs, Ulrike; Kehrein, Wolfgang; Knaus, Johannes; Wiese, Richard; Schlesewsky, Matthias

2009-01-01

Flow are violations of phonological constraints processed in word comprehension? The present article reports the results of ail event-related potentials (ERP) Study oil a phonological constraint of German that disallows identical segments within it syllable or word (CC(i)VC(i)). We examined three

Relative entropy and waiting time for continuous-time Markov processes

NARCIS (Netherlands)

Chazottes, J.R.; Giardinà, C.; Redig, F.H.J.

2006-01-01

For discrete-time stochastic processes, there is a close connection between return (resp. waiting) times and entropy (resp. relative entropy). Such a connection cannot be straightforwardly extended to the continuous-time setting. Contrarily to the discrete-time case one needs a reference measure on

Impulsive and reflective processes related to alcohol use in young adolescents

Directory of Open Access Journals (Sweden)

Sara ePieters

2014-05-01

Full Text Available Background: Dual process models suggest that the development of addictive behaviors is the result of interplay between impulsive and reflective processes, modulated by boundary conditions such as individual or situational factors. Empirical support for this model has been repeatedly demonstrated in adult samples (for a meta-analysis see Rooke, Hine, & Thorsteinsson, 2008. The purpose of this study was to test these processes as they relate to emerging alcohol use in adolescents. Specifically, the interactive effects of several measures of impulsive and reflective processes and working memory capacity are examined as predictors of changes in alcohol use among adolescents. It was expected that measures of reflective processes would better predict changes in alcohol use than measures of impulsive processes. Moreover, it was anticipated that working memory capacity would moderate the relation between alcohol-specific impulsive and reflective processes and changes in adolescent alcohol use. Methods: The sample consisted of 427 adolescents (47.7% male between 12 and 16 years of age (M = 13.96, SD = .78 who reported drinking alcohol at least once. Four measures of impulsive processes were included. Attentional bias for alcohol was assessed with a Visual Probe Test; approach bias toward alcohol was assessed with a Stimulus Response Compatibility Test (SRC; and memory associations with alcohol were assessed with an Implicit Association Test (IAT and a Word Association Test (WAT. Two measures of reflective measures were included: positive and negative expectancies. Working memory capacity was measured using a Self-Ordered Pointing Task (SOPT.Results: Results showed that positive expectancies predicted changes in alcohol use, but this effect was qualified by an interaction with IAT scores. Moreover, SRC scores predicted changes in alcohol use only when negative expectancies were low. Attentional bias and word association scores did not predict changes in

Diabatic potential-optimized discrete variable representation: application to photodissociation process of the CO molecule

International Nuclear Information System (INIS)

Bitencourt, Ana Carla P; Prudente, Frederico V; Vianna, Jose David M

2007-01-01

We propose a new numerically optimized discrete variable representation using eigenstates of diabatic Hamiltonians. This procedure provides an efficient method to solve non-adiabatic coupling problems since the generated basis sets take into account information on the diabatic potentials. The method is applied to the B 1 Σ + - D' 1 Σ + Rydberg-valence predissociation interaction in the CO molecule. Here we give an account of the discrete variable representation and present the procedure for the calculation of its optimized version, which we apply to obtain the total photodissociation cross sections of the CO molecule

Neurocognitive correlates of processing food-related stimuli in a Go/No-go paradigm.

Science.gov (United States)

Watson, Todd D; Garvey, Katherine T

2013-12-01

We examined the neurocognitive correlates of processing food-related stimuli in healthy young adults. Event-related potential (ERP) data were collected while 48 participants completed a computerized Go/No-go task consisting of food and nonfood images. Separately, we assessed participants' self-reported levels of external, restrained, and emotional eating behaviors as well as trait impulsivity, behavioral activation/inhibition, and performance on the Stroop Color-Word Test. We found that across participants, food images elicited significantly enhanced P3(00) and slow-wave ERP components. The difference in slow-wave components elicited by food and nonfood images was correlated with Stroop interference scores. Food images also elicited significantly enhanced N2(00) components, but only in female participants. The difference between N2 components elicited by food and nonfood images was related to body mass index and scores of external eating in females. Overall, these data suggest that processing food-related stimuli recruits distinct patterns of cortical activity, that the magnitude of these effects is related to behavioral and cognitive variables, and that the neurocognitive correlates of processing food-cues may be at least partly dissociable between males and females. Copyright © 2013 Elsevier Ltd. All rights reserved.

Event-related potentials reflecting the processing of phonological constraint violations

NARCIS (Netherlands)

Domahs, U.; Kehrein, W.; Knaus, J.; Wiese, R.; Schlesewsky, M.

2009-01-01

How are violations of phonological constraints processed in word comprehension? The present article reports the results of an event-related potentials (ERP) study on a phonological constraint of German that disallows identical segments within a syllable or word (CC iVCi). We examined three types of

Mechanisms of food processing and storage-related stress tolerance in Clostridium botulinum.

Science.gov (United States)

Dahlsten, Elias; Lindström, Miia; Korkeala, Hannu

2015-05-01

Vegetative cultures of Clostridium botulinum produce the extremely potent botulinum neurotoxin, and may jeopardize the safety of foods unless sufficient measures to prevent growth are applied. Minimal food processing relies on combinations of mild treatments, primarily to avoid deterioration of the sensory qualities of the food. Tolerance of C. botulinum to minimal food processing is well characterized. However, data on effects of successive treatments on robustness towards further processing is lacking. Developments in genetic manipulation tools and the availability of annotated genomes have allowed identification of genetic mechanisms involved in stress tolerance of C. botulinum. Most studies focused on low temperature, and the importance of various regulatory mechanisms in cold tolerance of C. botulinum has been demonstrated. Furthermore, novel roles in cold tolerance were shown for metabolic pathways under the control of these regulators. A role for secondary oxidative stress in tolerance to extreme temperatures has been proposed. Additionally, genetic mechanisms related to tolerance to heat, low pH, and high salinity have been characterized. Data on genetic stress-related mechanisms of psychrotrophic Group II C. botulinum strains are scarce; these mechanisms are of interest for food safety research and should thus be investigated. This minireview encompasses the importance of C. botulinum as a food safety hazard and its central physiological characteristics related to food-processing and storage-related stress. Special attention is given to recent findings considering genetic mechanisms C. botulinum utilizes in detecting and countering these adverse conditions. Copyright © 2014 Institut Pasteur. Published by Elsevier Masson SAS. All rights reserved.

Cortical functional connectivity decodes subconscious, task-irrelevant threat-related emotion processing

OpenAIRE

Pantazatos, Spiro P.; Talati, Ardesheer; Pavlidis, Paul; Hirsch, Joy

2012-01-01

It is currently unclear to what extent cortical structures are required for and engaged during subconscious processing of biologically salient affective stimuli (i.e. the ‘low-road’ vs. ‘many-roads’ hypotheses). Here we show that cortical-cortical and cortical-subcortical functional connectivity (FC) contain substantially more information, relative to subcortical-subcortical FC (i.e. ‘subcortical alarm’ and other limbic regions), that predicts subliminal fearful face processing within individ...

A model for particle emission from a fissioning system

International Nuclear Information System (INIS)

Milek, B.; Reif, R.; Revai, J.

1987-04-01

The differential emission probability for a neutron emitted in a binary fission process due to non-adiabatic effects in the coupling of the single particle degrees of freedom to the accelerated relative motion of the fragments is investigated wihtin a model, which represents each nucleus by a non-deformed one-term separable potential. The derivation of measurable quantities from the asymptotic solution of the time-dependent Schroedinger equation for the single particle wave function is examined. Numerical calculations were performed for parameter values, which correspond to 252 Cf(sf). The calculated energy spectra and angular distributions of the emitted particles are presented in dependence on the mass asymmetry. (author)

Identity processes, threat, and interpersonal relations: accounts from British Muslim gay men.

Science.gov (United States)

Jaspal, Rusi; Cinnirella, Marco

2012-01-01

This study explores identity processes, identity threat, and interpersonal relations with other gay men in a qualitative interview study with a sample of young British Muslim gay men of Pakistani background. Transcripts were subjected to qualitative thematic analysis. Data were analyzed through the interpretive lens of Identity Process Theory. Three superordinate themes are reported: (a) self-continuity and the transition from straight to gay space; (b) interpersonal relations with other gay men and self- and other categorization; and (c) interpersonal contact or identification with White gay men as an identity enhancer. Theoretical and practical implications of the results are discussed.

Spin transitions in time-dependent magnetic fields

International Nuclear Information System (INIS)

Garisto, F.; Sanctuary, B.C.

1981-01-01

Nonadiabatic transitions in state-selection experiments on beams of metastable hydrogen atoms (2S/sub 1/2/) display oscillations in the population of the F=1, m=-1 state [R. D. Hight and R. T. Robiscoe, Phys. Rev. A 17, 561 (1978)]. In this paper, theoretical calculations using exact and model solenoid fields averaged over a velocity distribution show that the population oscillations arise from the presence of at least two nonadiabatic regions in the solenoid. No oscillations occur theoretically if only a single nonadiabatic region exists, unless the unlikely assumption of a coherent hydrogen-atom beam is invoked

Chaos induced by quantum effect due to breakdown of the Born-Oppenheimer adiabaticity

International Nuclear Information System (INIS)

Fujisaki, Hiroshi; Takatsuka, Kazuo

2001-01-01

Chaos in the multimode nonadiabatic system constructed by Heller [J. Chem. Phys. >92, 1718 (1990)], which consists of two diabatic two-dimensional harmonic potentials with the Condon coupling, is studied. A thorough investigation is carried out by scanning the magnitudes of the Condon coupling and the Duschinsky angle. To elucidate mechanisms that can cause chaos in this quantum system, the statistical properties of the energy levels and eigenfunctions of the system are investigated. We find an evidence in terms of the nearest-neighbor spacing distribution of energy levels and other measures that a certain class of chaos is purely induced by the nonadiabatic interaction due to breakdown of the Born-Oppenheimer approximation. Since the nonadiabatic transition can induce repeated bifurcation and merging of a wave packet around the region of quasicrossing between two potential surfaces, and since this interaction does not have a counterpart in the lower adiabatic system, the present chaos deserves being called 'nonadiabatic chaos.' Another type of chaos in a nonadiabatic system was previously identified [D. M. Leitner et al., J. Chem. Phys. >104, 434 (1996)] that reflects the inherent chaos of a corresponding adiabatic potential. We present a comparative study to establish the similarity and difference between these kinds of chaos

Density functional theory of electron transfer beyond the Born-Oppenheimer approximation: Case study of LiF

Science.gov (United States)

Li, Chen; Requist, Ryan; Gross, E. K. U.

2018-02-01

We perform model calculations for a stretched LiF molecule, demonstrating that nonadiabatic charge transfer effects can be accurately and seamlessly described within a density functional framework. In alkali halides like LiF, there is an abrupt change in the ground state electronic distribution due to an electron transfer at a critical bond length R = Rc, where an avoided crossing of the lowest adiabatic potential energy surfaces calls the validity of the Born-Oppenheimer approximation into doubt. Modeling the R-dependent electronic structure of LiF within a two-site Hubbard model, we find that nonadiabatic electron-nuclear coupling produces a sizable elongation of the critical Rc by 0.5 bohr. This effect is very accurately captured by a simple and rigorously derived correction, with an M-1 prefactor, to the exchange-correlation potential in density functional theory, M = reduced nuclear mass. Since this nonadiabatic term depends on gradients of the nuclear wave function and conditional electronic density, ∇Rχ(R) and ∇Rn(r, R), it couples the Kohn-Sham equations at neighboring R points. Motivated by an observed localization of nonadiabatic effects in nuclear configuration space, we propose a local conditional density approximation—an approximation that reduces the search for nonadiabatic density functionals to the search for a single function y(n).

Process mining using BPMN: relating event logs and process models

NARCIS (Netherlands)

Kalenkova, A.A.; van der Aalst, W.M.P.; Lomazova, I.A.; Rubin, V.A.

2017-01-01

Process-aware information systems (PAIS) are systems relying on processes, which involve human and software resources to achieve concrete goals. There is a need to develop approaches for modeling, analysis, improvement and monitoring processes within PAIS. These approaches include process mining

Process mining using BPMN : relating event logs and process models

NARCIS (Netherlands)

Kalenkova, A.A.; Aalst, van der W.M.P.; Lomazova, I.A.; Rubin, V.A.

2015-01-01

Process-aware information systems (PAIS) are systems relying on processes, which involve human and software resources to achieve concrete goals. There is a need to develop approaches for modeling, analysis, improvement and monitoring processes within PAIS. These approaches include process mining

Proceedings - Limits of Acceptable Change and related planning processes: Progress and future directions

Science.gov (United States)

Stephen F. McCool; David N. Cole

1997-01-01

Experience with Limits of Acceptable Change (LAC) and related planning processes has accumulated since the mid-1980's. These processes were developoed as a means of dealing with recreation carrying capacity issues in wilderness and National Parks. These processes clearly also have application outside of protected areas and to issues other than recreation...

A comprehensive glossary of autophagy-related molecules and processes (2nd edition)

DEFF Research Database (Denmark)

Klionsky, Daniel J; Baehrecke, Eric H; Brumell, John H

2011-01-01

for readers--even those who work in the field--to keep up with the ever-expanding terminology associated with the various autophagy-related processes. Accordingly, we have developed a comprehensive glossary of autophagy-related terms that is meant to provide a quick reference for researchers who need a brief...

Research in adaptive management: working relations and the research process.

Science.gov (United States)

Amanda C. Graham; Linda E. Kruger

2002-01-01

This report analyzes how a small group of Forest Service scientists participating in efforts to implement adaptive management approach working relations, and how they understand and apply the research process. Nine scientists completed a questionnaire to assess their preferred mode of thinking (the Herrmann Brain Dominance Instrument), engaged in a facilitated...

Relational Aggression in Women during Emerging Adulthood: A Social Process Model.

Science.gov (United States)

Ostrov, Jamie M; Hart, Emily J; Kamper, Kimberly E; Godleski, Stephanie A

2011-01-01

Two studies investigated potential mediators of the association between relational victimization and relational aggression. Self-report measures of aggressive behavior among peers, exclusivity, hostile attribution biases, and borderline personality disorder (BPD) symptoms were collected. In study 1, participants were 180 female emerging adults (M = 18.82, SD = 1.18). Both exclusivity and hostile attribution biases for relational provocations were found to partially mediate the association between relational victimization and relational aggression. In study 2, participants were 54 female emerging adults (M = 19.16, SD = 1.11). Symptoms of BPD were not found to mediate the association between relational victimization and relational aggression, yet unique associations with relational aggression were observed. The results add to recent research guided by a social process model in which links between victimization and aggression are more clearly understood. Copyright © 2011 John Wiley & Sons, Ltd.

Depth and elaboration of processing in relation to age.

Science.gov (United States)

Simon, E

1979-03-01

Processing at encoding and retrieval was jointly manipulated, and then the retrieval effectiveness of different cues was directly compared to uncover the relative pattern of deep and elaborate processing in relation to both age and different experimental manipulations. In experiment 1 phonemic and semantic cues were effective retrieval aids for to-be-remembered words in the youngest group; with increasing age, semantic cues decreased in effectiveness more than phonemic cues. These data showed phonemic features to have an importance that is not recognized in the data generated by the typical levels paradigm. When elaboration of the words was induced in Experiment 2 by presenting them in sentences, semantic and context cues were most effective in the youngest group whereas phonemic cues were most effective in the oldest group. Since the pattern of cue effectiveness in the elderly was similar to that in Experiment 1, where the same words were presented alone, it was concluded that aging results in poor elaboration, in particular, in inefficient integration of word events with the context of presentation. These age effects were mimicked in young subjects in Experiment 3 by experimentally restricting encoding time. The present approach uses somewhat modified views of depth and elaboration.

Adiabatic theorem for the time-dependent wave operator

International Nuclear Information System (INIS)

Viennot, David; Jolicard, Georges; Killingbeck, John P.; Perrin, Marie-Yvonne

2005-01-01

The application of time-dependent wave operator theory to the development of a quantum adiabatic perturbation theory is treated both theoretically and numerically, with emphasis on the description of field-matter interactions which involve short laser pulses. It is first shown that the adiabatic limit of the time-dependent wave operator corresponds to a succession of instantaneous static Bloch wave operators. Wave operator theory is then shown to be compatible with the two-time Floquet theory of light-matter interaction, thus allowing the application of Floquet theory to cases which require the use of a degenerate active space. A numerical study of some problems shows that the perturbation strength associated with nonadiabatic processes can be reduced by using multidimensional active spaces and illustrates the capacity of the wave operator approach to produce a quasiadiabatic treatment of a nominally nonadiabatic Floquet dynamical system

Relating tropical ocean clouds to moist processes using water vapor isotope measurements

Directory of Open Access Journals (Sweden)

J. Lee

2011-01-01

Full Text Available We examine the co-variations of tropospheric water vapor, its isotopic composition and cloud types and relate these distributions to tropospheric mixing and distillation models using satellite observations from the Aura Tropospheric Emission Spectrometer (TES over the summertime tropical ocean. Interpretation of these process distributions must take into account the sensitivity of the TES isotope and water vapor measurements to variations in cloud, water, and temperature amount. Consequently, comparisons are made between cloud-types based on the International Satellite Cloud Climatology Project (ISSCP classification; these are clear sky, non-precipitating (e.g., cumulus, boundary layer (e.g., stratocumulus, and precipitating clouds (e.g. regions of deep convection. In general, we find that the free tropospheric vapor over tropical oceans does not strictly follow a Rayleigh model in which air parcels become dry and isotopically depleted through condensation. Instead, mixing processes related to convection as well as subsidence, and re-evaporation of rainfall associated with organized deep convection all play significant roles in controlling the water vapor distribution. The relative role of these moisture processes are examined for different tropical oceanic regions.

Centrifugal trapping in the magnetotail

Directory of Open Access Journals (Sweden)

D. C. Delcourt

1995-03-01

Full Text Available Particles leaving the neutral sheet in the distant magnetotail at times display adiabatic trajectory sequences characterized by an inflection toward the equator and subsequent mirroring in its vicinity. We demonstrate that this low-latitude mirroring results primarily from a centrifugal deceleration due to the fast direction-changing E×B drift. This effect which we refer to as "centrifugal trapping" appears both in guiding centre and full particle treatments. It thus does not directly relate to nonadiabatic motion. However, pitch angle scattering due to nonadiabatic neutral sheet interaction does play a role in reducing the parallel speed of the particles. We show that centrifugal trapping is an important mechanism for the confinement of the slowest (typically below the equatorial E×B drift speed plasma sheet populations to the midplane vicinity.

A comprehensive gyrokinetic description of global electrostatic microinstabilities in a tokamak

Science.gov (United States)

Chowdhury, J.; Ganesh, R.; Brunner, S.; Vaclavik, J.; Villard, L.; Angelino, P.

2009-05-01

It is believed that low frequency microinstabilities such as ion temperature gradient (ITG) driven modes and trapped electron modes (TEMs) are largely responsible for the experimentally observed anomalous transport via the ion and electron channels in a tokamak. In the present work, a comprehensive global linear gyrokinetic model incorporating fully kinetic (trapped and passing) electrons and ions, actual ion to electron mass ratio, radial coupling, and profile variation is used to investigate the ITG driven modes and pure TEMs. These modes are found to exhibit multiscale structures in the presence of nonadiabatic passing electrons. The multiscale structure is related to the large nonadiabaticity of electrons in the vicinity of mode rational magnetic surfaces and leads to reduced mixing length estimates of transport compared to those obtained from adiabatic electron models.

Self-regulatory processes mediate the intention-behavior relation for adherence and exercise behaviors.

Science.gov (United States)

de Bruin, Marijn; Sheeran, Paschal; Kok, Gerjo; Hiemstra, Anneke; Prins, Jan M; Hospers, Harm J; van Breukelen, Gerard J P

2012-11-01

Understanding the gap between people's intentions and actual health behavior is an important issue in health psychology. Our aim in this study was to investigate whether self-regulatory processes (monitoring goal progress and responding to discrepancies) mediate the intention-behavior relation in relation to HIV medication adherence (Study 1) and intensive exercise behavior (Study 2). In Study 1, questionnaire and electronically monitored adherence data were collected at baseline and 3 months later from patients in the control arm of an HIV-adherence intervention study. In Study 2, questionnaire data was collected at 3 time points 6-weeks apart in a cohort study of physical activity. Complete data at all time points were obtained from 51 HIV-infected patients and 499 intensive exercise participants. Intentions were good predictors of behavior and explained 25 to 30% of the variance. Self-regulatory processes explained an additional 11% (Study 1) and 6% (Study 2) of variance in behavior on top of intentions. Regression and bootstrap analyses revealed at least partial, and possibly full, mediation of the intention-behavior relation by self-regulatory processes. The present studies indicate that self-regulatory processes may explain how intentions drive behavior. Future tests, using different health behaviors and experimental designs, could firmly establish whether self-regulatory processes complement current health behavior theories and should become routine targets for intervention. (PsycINFO Database Record (c) 2012 APA, all rights reserved).

Symmetrical Windowing for Quantum States in Quasi-Classical Trajectory Simulations

Science.gov (United States)

Cotton, Stephen Joshua

a range of standard benchmark models of electronically non-adiabatic processes, including applications where "quantum" coherence effects are significant. Notably, among these benchmarks was the well-studied "spin-boson" model of condensed phase non-adiabatic dynamics, in both its symmetric and asymmetric forms---the latter of which many classical approaches fail to treat successfully. The SQC/MM approach to the treatment of non-adiabatic dynamics was next applied [S.J. Cotton, K. Igumenshchev, and W.H. Miller, J. Chem. Phys., 141, 084104 (2014)] to several recently proposed models of condensed phase electron transfer (ET) processes. For these problems, a flux-side correlation function framework modified for consistency with the SQC approach was developed for the calculation of thermal ET rate constants, and excellent accuracy was seen over wide ranges of non-adiabatic coupling strength and energetic bias/exothermicity. Significantly, the "inverted regime" in thermal rate constants (with increasing bias) known from Marcus Theory was reproduced quantitatively for these models---representing the successful treatment of another regime that classical approaches generally have difficulty in correctly describing. Relatedly, a model of photoinduced proton coupled electron transfer (PCET) was also addressed, and it was shown that the SQC/MM approach could reasonably model the explicit population dynamics of the photoexcited electron donor and acceptor states over the four parameter regimes considered. The potential utility of the SQC/MM technique lies in its stunning simplicity and the ease by which it may readily be incorporated into "ordinary" molecular dynamics (MD) simulations. In short, a typical MD simulation may be augmented to take non-adiabatic effects into account simply by introducing an auxiliary pair of classical "electronic" action-angle variables for each energetically viable Born-Oppenheimer surface, and time-evolving these auxiliary variables via Hamilton

White-Matter Structural Connectivity Underlying Human Laughter-Related Traits Processing.

Science.gov (United States)

Wu, Ching-Lin; Zhong, Suyu; Chan, Yu-Chen; Chen, Hsueh-Chih; Gong, Gaolang; He, Yong; Li, Ping

2016-01-01

Most research into the neural mechanisms of humor has not explicitly focused on the association between emotion and humor on the brain white matter networks mediating this connection. However, this connection is especially salient in gelotophobia (the fear of being laughed at), which is regarded as the presentation of humorlessness, and two related traits, gelotophilia (the enjoyment of being laughed at) and katagelasticism (the enjoyment of laughing at others). Here, we explored whether the topological properties of white matter networks can account for the individual differences in the laughter-related traits of 31 healthy adults. We observed a significant negative correlation between gelotophobia scores and the clustering coefficient, local efficiency and global efficiency, but a positive association between gelotophobia scores and path length in the brain's white matter network. Moreover, the current study revealed that with increasing individual fear of being laughed at, the linking efficiencies in superior frontal gyrus, anterior cingulate cortex, parahippocampal gyrus, and middle temporal gyrus decreased. However, there were no significant correlations between either gelotophilia or katagelasticism scores or the topological properties of the brain white matter network. These findings suggest that the fear of being laughed at is directly related to the level of local and global information processing of the brain network, which might provide new insights into the neural mechanisms of the humor information processing.

Matrix transformation relation for the radial integrals of lepton scattering processes

International Nuclear Information System (INIS)

Sud, K.K.; Soto Vargas, C.W.; Sharma, D.K.

1988-01-01

The radial integrals of many physical problems involving products of initial- and final-state wave functions and the Coulomb interaction are expressible in terms of special cases of generalized hypergeometric functions. In the present work, the generalized hypergeometric functions become elements of a gamma vector which, by means of a partial differential equation and a matrix transformation relation, can be used in calculating the gamma vector in physical regions where the hypergeometric functions are nonconvergent or very slowly converging. Our matrix transformation relation contains the special cases of Gauss' hypergeometric functions 2 F 1 , Appell's hypergeometric functions F 2 , and Lauricella's functions L F transformation relations. The use of contiguous relations along with the transformation relations presented in this paper will facilitate the calculation of physical processes involving such radial integrals

Emission of Polychlorinated Naphthalenes during Thermal Related Processes

Science.gov (United States)

Liu, Guorui; Zheng, Minghui; Du, Bing; Liu, Wenbin; Zhang, Bing; Xiao, Ke

2010-05-01

Due to the structural similarity of polychlorinated naphthalenes (PCNs) to those of dioxins, PCNs exhibit toxicological properties similar to dioxins (Olivero-Verbel et al., 2004). Based on their high toxicity, persistence, bioaccumulation, and long-distance transmission, PCNs were also selected as a candidate POP for the UN-ECE (United Nations Economic Commission for Europe) POP protocol (Lerche et al., 2002). In addition, some studies suggested that PCNs contributed a greater proportion of the dioxin-like activity than polychlorinated biphenyls (PCBs) and polychlorinated dibenzo-p-dioxins/dibenzofurans (PCDD/Fs) contributed in some locations (Kannan et al., 1998). However, the identification and quantitation for PCN sources are very scarce compared with PCDD/Fs. Understanding the emission levels and developing the emission inventory of PCNs is important for regulatory and source reduction purposes. In this study, several potential sources were preliminarily investigated for PCN release. Coking process (CP), iron ore sintering (IOS), and electric arc furnace steel making units (AF) were selected due to their huge activity level of industrial production in China. Municipal solid waste incineration (MSWI) and medical waste incineration (MWI) were also investigated because of the possible high concentration of PCNs in stack gas. Two plants were investigated for each thermal related process, except for MWI with one incinerator was investigated. The stack gas samples were collected by automatic isokinetic sampling system (Isostack Basic, TCR TECORA, Milan Italy). Isotope dilution high resolution gas chromatography coupled with high resolution mass spectrometry (HRGC/HRMS) technique was used for the identification and quantitation of PCN congeners. The concentrations of PCNs from the selected thermal processes were determined in this study. The average concentrations of total PCNs were 26 ng Nm-3 for CP, 65 ng Nm-3 for IOS, 720 ng Nm-3 for AF, 443 ng Nm-3 for MSWI, and

An Efficient Quality-Related Fault Diagnosis Method for Real-Time Multimode Industrial Process

Directory of Open Access Journals (Sweden)

Kaixiang Peng

2017-01-01

Full Text Available Focusing on quality-related complex industrial process performance monitoring, a novel multimode process monitoring method is proposed in this paper. Firstly, principal component space clustering is implemented under the guidance of quality variables. Through extraction of model tags, clustering information of original training data can be acquired. Secondly, according to multimode characteristics of process data, the monitoring model integrated Gaussian mixture model with total projection to latent structures is effective after building the covariance description form. The multimode total projection to latent structures (MTPLS model is the foundation of problem solving about quality-related monitoring for multimode processes. Then, a comprehensive statistics index is defined which is based on the posterior probability of the monitored samples belonging to each Gaussian component in the Bayesian theory. After that, a combined index is constructed for process monitoring. Finally, motivated by the application of traditional contribution plot in fault diagnosis, a gradient contribution rate is applied for analyzing the variation of variable contribution rate along samples. Our method can ensure the implementation of online fault monitoring and diagnosis for multimode processes. Performances of the whole proposed scheme are verified in a real industrial, hot strip mill process (HSMP compared with some existing methods.

A meta-analysis of motivational interviewing process: Technical, relational, and conditional process models of change.

Science.gov (United States)

Magill, Molly; Apodaca, Timothy R; Borsari, Brian; Gaume, Jacques; Hoadley, Ariel; Gordon, Rebecca E F; Tonigan, J Scott; Moyers, Theresa

2018-02-01

In the present meta-analysis, we test the technical and relational hypotheses of Motivational Interviewing (MI) efficacy. We also propose an a priori conditional process model where heterogeneity of technical path effect sizes should be explained by interpersonal/relational (i.e., empathy, MI Spirit) and intrapersonal (i.e., client treatment seeking status) moderators. A systematic review identified k = 58 reports, describing 36 primary studies and 40 effect sizes (N = 3,025 participants). Statistical methods calculated the inverse variance-weighted pooled correlation coefficient for the therapist to client and the client to outcome paths across multiple target behaviors (i.e., alcohol use, other drug use, other behavior change). Therapist MI-consistent skills were correlated with more client change talk (r = .55, p technical hypothesis was supported. Specifically, proportion MI consistency was related to higher proportion change talk (r = .11, p = .004) and higher proportion change talk was related to reductions in risk behavior at follow up (r = -.16, p technical hypothesis path effect sizes was partially explained by inter- and intrapersonal moderators. This meta-analysis provides additional support for the technical hypothesis of MI efficacy; future research on the relational hypothesis should occur in the field rather than in the context of clinical trials. (PsycINFO Database Record (c) 2018 APA, all rights reserved).

How holistic processing of faces relates to cognitive control and intelligence.

Science.gov (United States)

Gauthier, Isabel; Chua, Kao-Wei; Richler, Jennifer J

2018-04-16

The Vanderbilt Holistic Processing Test for faces (VHPT-F) is the first standard test designed to measure individual differences in holistic processing. The test measures failures of selective attention to face parts through congruency effects, an operational definition of holistic processing. However, this conception of holistic processing has been challenged by the suggestion that it may tap into the same selective attention or cognitive control mechanisms that yield congruency effects in Stroop and Flanker paradigms. Here, we report data from 130 subjects on the VHPT-F, several versions of Stroop and Flanker tasks, as well as fluid IQ. Results suggested a small degree of shared variance in Stroop and Flanker congruency effects, which did not relate to congruency effects on the VHPT-F. Variability on the VHPT-F was also not correlated with Fluid IQ. In sum, we find no evidence that holistic face processing as measured by congruency in the VHPT-F is accounted for by domain-general control mechanisms.

Activity in ventromedial prefrontal cortex during self-related processing: positive subjective value or personal significance?

Science.gov (United States)

Kim, Kyungmi; Johnson, Marcia K

2015-04-01

Well-being and subjective experience of a coherent world depend on our sense of 'self' and relations between the self and the environment (e.g. people, objects and ideas). The ventromedial prefrontal cortex (vMPFC) is involved in self-related processing, and disrupted vMPFC activity is associated with disruptions of emotional/social functioning (e.g. depression and autism). Clarifying precise function(s) of vMPFC in self-related processing is an area of active investigation. In this study, we sought to more specifically characterize the function of vMPFC in self-related processing, focusing on two alternative accounts: (i) assignment of positive subjective value to self-related information and (ii) assignment of personal significance to self-related information. During functional magnetic resonance imaging (fMRI), participants imagined owning objects associated with either their perceived ingroup or outgroup. We found that for ingroup-associated objects, vMPFC showed greater activity for objects with increased than decreased post-ownership preference. In contrast, for outgroup-associated objects, vMPFC showed greater activity for objects with decreased than increased post-ownership preference. Our findings support the idea that the function of vMPFC in self-related processing may not be to represent/evaluate the 'positivity' or absolute preference of self-related information but to assign personal significance to it based on its meaning/function for the self. © The Author (2014). Published by Oxford University Press. For Permissions, please email: journals.permissions@oup.com.

Snore related signals processing in a private cloud computing system.

Science.gov (United States)

Qian, Kun; Guo, Jian; Xu, Huijie; Zhu, Zhaomeng; Zhang, Gongxuan

2014-09-01

Snore related signals (SRS) have been demonstrated to carry important information about the obstruction site and degree in the upper airway of Obstructive Sleep Apnea-Hypopnea Syndrome (OSAHS) patients in recent years. To make this acoustic signal analysis method more accurate and robust, big SRS data processing is inevitable. As an emerging concept and technology, cloud computing has motivated numerous researchers and engineers to exploit applications both in academic and industry field, which could have an ability to implement a huge blue print in biomedical engineering. Considering the security and transferring requirement of biomedical data, we designed a system based on private cloud computing to process SRS. Then we set the comparable experiments of processing a 5-hour audio recording of an OSAHS patient by a personal computer, a server and a private cloud computing system to demonstrate the efficiency of the infrastructure we proposed.

Modulation, resolution and signal processing in radar, sonar and related systems

CERN Document Server

Benjamin, R; Costrell, L

1966-01-01

Electronics and Instrumentation, Volume 35: Modulation, Resolution and Signal Processing in Radar, Sonar and Related Systems presents the practical limitations and potentialities of advanced modulation systems. This book discusses the concepts and techniques in the radar context, but they are equally essential to sonar and to a wide range of signaling and data-processing applications, including seismology, radio astronomy, and band-spread communications.Organized into 15 chapters, this volume begins with an overview of the principal developments sought in pulse radar. This text then provides a

Overview FLEGT related stakeholder processes and initiatives in the European Union and The Netherlands

NARCIS (Netherlands)

Bodegom, van A.J.; Hijweege, W.L.

2006-01-01

This review gives an overview of FLEGT related stakeholder processes and initiatives in the European Union and The Netherlands. The EU and Malaysia are in a process of preparing a Voluntary Partnership Agreement within the FLEGT process that is aimed at guarantied supply to the EU of legal timber.

The Relation of Age and Reading Ability to Memory Processing.

Science.gov (United States)

Marrach, Alexa; Fireman, Gary

This study examined the relation of reading ability, age, and familiarity to iconic and short-term memory processing and how the familiarity of the stimuli affects recall. A total of 10 children in grades 2 through 6 and 10 adults were shown novel abstract forms, words, and non-words varying in order of approximation to English, for 50 msec., 500…

Planning-related motor processes underlie mental practice and imitation learning.

Science.gov (United States)

Bach, Patric; Allami, Bassem Khalaf; Tucker, Mike; Ellis, Rob

2014-06-01

It is still controversial whether mental practice-the internal rehearsal of movements to improve later performance-relies on processes engaged during physical motor performance and, if so, which processes these are. We report data from 5 experiments, in which participants mentally practiced complex rhythms with either feet or hands while using the same or different body parts to respond to unrelated sounds. We found that responses were impaired for those body parts that were concurrently used in mental practice, suggesting a binding of body-part-specific motor processes to action plans. This result was found when participants mentally trained to memorize the rhythms, to merely improve their performance, when mental practice and execution directly followed one another and when separated by a different task. Finally, it was found irrespective of whether participants practiced on the basis of a symbolic rhythm description and when they practiced by watching somebody perform the rhythms (imitation learning). The effect was eliminated only when the requirement for mental practice was eliminated from the task while keeping visual stimulation identical. These data link mental practice not to execution but planning related motor processes and reveal that these planning processes underlie both mental practice and imitation learning. PsycINFO Database Record (c) 2014 APA, all rights reserved.

Individual differences in the habitual use of cognitive reappraisal predict the reward-related processing.

Science.gov (United States)

Sai, Liyang; Wang, Sisi; Ward, Anne; Ku, Yixuan; Sang, Biao

2015-01-01

Recent studies have shown that instructed cognitive reappraisal can regulate the neural processing of reward. However, it is still unclear whether the habitual use of cognitive reappraisal in everyday life is related to brain activity involved in reward processing. In the present study, participants' neural responses to reward were measured using electroencephalography (EEG) recorded during a gambling task and their tendency to use cognitive reappraisal was assessed using the Emotion Regulation Questionnaire (ERQ). Event-related potential (ERP) results indicated that losses on the gambling task elicited greater negative reward-related feedback negativity (FN) than gains. The differential FN between losses and gains was significantly correlated with cognitive reappraisal scores across participants such that individuals with a higher tendency to use cognitive reappraisal showed stronger reward processing (i.e., amplified FN difference between losses and gains). This correlation remained significant after controlling for expressive suppression scores. However, expressive suppression per se was not correlated with FN differences. Taken together, these results suggest that the habitual use of cognitive reappraisal is associated with increased neural processing of reward.

Age-related emotional bias in processing two emotionally valenced tasks.

Science.gov (United States)

Allen, Philip A; Lien, Mei-Ching; Jardin, Elliott

2017-01-01

Previous studies suggest that older adults process positive emotions more efficiently than negative emotions, whereas younger adults show the reverse effect. We examined whether this age-related difference in emotional bias still occurs when attention is engaged in two emotional tasks. We used a psychological refractory period paradigm and varied the emotional valence of Task 1 and Task 2. In both experiments, Task 1 was emotional face discrimination (happy vs. angry faces) and Task 2 was sound discrimination (laugh, punch, vs. cork pop in Experiment 1 and laugh vs. scream in Experiment 2). The backward emotional correspondence effect for positively and negatively valenced Task 2 on Task 1 was measured. In both experiments, younger adults showed a backward correspondence effect from a negatively valenced Task 2, suggesting parallel processing of negatively valenced stimuli. Older adults showed similar negativity bias in Experiment 2 with a more salient negative sound ("scream" relative to "punch"). These results are consistent with an arousal-bias competition model [Mather and Sutherland (Perspectives in Psychological Sciences 6:114-133, 2011)], suggesting that emotional arousal modulates top-down attentional control settings (emotional regulation) with age.

Are reading and face processing related?

DEFF Research Database (Denmark)

Starrfelt, Randi; Klargaard, Solja; Petersen, Anders

2015-01-01

Traditionally, perceptual processing of faces and words is considered highly specialized, strongly lateralized, and largely independent. This has, however, recently been challenged by studies showing that learning to read may affect the perceptual and neural processes involved in face recognition......, a lower perceptual threshold, and higher processing speed for words compared to letters. In sum, we find no evidence that reading skills are abnormal in developmental prosopagnosia, a finding that may challenge the recently proposed hypothesis that reading development and face processing abilities...

The Relevance of the Social Information Processing Model for Understanding Relational Aggression in Girls

Science.gov (United States)

Crain, Marcelle M.; Finch, Cambra L.; Foster, Sharon L.

2005-01-01

Two studies examined whether social information-processing variables predict relational aggression in girls. In Study 1, fourth- through sixth-grade girls reported their intent attributions, social goals, outcome expectancies for relational aggression, and the likelihood that they would choose a relationally aggressive response in response to…

A simulation study of particle energization observed by THEMIS spacecraft during a substorm

Science.gov (United States)

Ashour-Abdalla, Maha; Bosqued, Jean-Michel; El-Alaoui, Mostafa; Peroomian, Vahe; Zhou, Meng; Richard, Robert; Walker, Raymond; Runov, Andrei; Angelopoulos, Vassilis

2009-09-01

Energetic ions with hundreds of keV energy are frequently observed in the near-Earth tail during magnetospheric substorms. We examined the sources and acceleration of ions during a magnetospheric substorm on 1 March 2008 by using Time History of Events and Macroscale Interactions during Substorms (THEMIS) and Cluster observations and numerical simulations. Four of the THEMIS spacecraft were aligned at yGSM = 6 RE during a very large substorm (AE = 1200) while the Cluster spacecraft were located about 5 RE above the auroral ionosphere. For 2 h before the substorm, Cluster observed ionospheric oxygen flowing out into the magnetosphere. After substorm onset the THEMIS P3 and P4 spacecraft located in the near-Earth tail (xGSM = -9 RE and -8 RE, respectively) observed large fluxes of energetic ions up to 500 keV. We used calculations of millions of ions of solar wind and ionospheric origin in the time-dependent electric and magnetic fields from a global magnetohydrodynamic simulation of this event to study the source of these ions and their acceleration. The simulation did a good job of reproducing the particle observations. Both solar wind protons and ionospheric oxygen were accelerated by nonadiabatic motion across large (>˜5 mV/m) total electric fields (both potential and induced). The acceleration occurred in the "wall" region of the near-Earth tail where nonadiabatic motion dominates over convection and the particles move rapidly across the tail. The acceleration occurred mostly in regions with large electric fields and nonadiabatic motion. There was relatively little acceleration in regions with large electric fields and adiabatic motion or small electric fields and nonadiabatic motion. Prior to substorm onset, ionospheric ions were a significant contributor to the cross-tail current, but after onset, solar wind ions become more dominant.

Improvements in or relating to separation processes

International Nuclear Information System (INIS)

Smyth, M.J.; Cumberland, R.F.

1981-01-01

This relates to a process for separating a substance from a liquid. Toxic materials (such as mercury, cadmium, lead and other heavy metals) or valuable materials (such as copper) can be removed by this method, also radioactive effluents to remove radioactive substances prior to storage or discharge. The liquid is treated with a chemical reagent to form a colloidal solution containing colloidal particles of radioactive substance and these are then separated from the liquid by use of a semi-permeable membrane or centrifuge. Examples given are for the separation of radiostrontium and/or radiocesium from an aqueous solution containing magnesium nitrate ions, or from an aqueous solution containing non-radioactive sodium ions. The advantage over other methods is that only a comparatively small amount of chemical reagent is required to produce the colloidal solution rather than a precipitate. The quantity of sludge produced is also much reduced. (U.K.)

Immediate relativity: EEG reveals early engagement of comparison in social information processing.

Science.gov (United States)

Ohmann, Katharina; Stahl, Jutta; Mussweiler, Thomas; Kedia, Gayannée

2016-11-01

A wide array of social decisions relies on social comparisons. As such, these decisions require fast access to relative information. Therefore, we expect that signatures of the comparative process should be observable in electrophysiological components at an early stage of information processing. However, to date, little is known about the neural time course of social target comparisons. Therefore, we tested this hypothesis in 2 electroencephalography (EEG) studies using a social distance effect paradigm. The distance effect capitalizes on the fact that stimuli close on a certain dimension take longer to compare than stimuli clearly differing on this dimension. Here, we manipulated the distance of face characteristics regarding their levels of attractiveness (Study 1) and trustworthiness (Study 2), 2 essential social dimensions. In both studies, size comparisons served as a nonsocial control condition. In Study 1, distance related effects were apparent 170 ms (vertex positive potential, VPP) and 200 ms (N2) after stimulus onset for attractiveness comparisons. In Study 2, trustworthiness comparisons took effect already after 100 ms (N1) and likewise carried over to an event-related N2. Remarkably, we observed a similar temporal pattern for social (attractiveness, trustworthiness) and nonsocial (size) dimensions. These results speak in favor of an early encoding of comparative information and emphasize the primary role of comparison in social information processing. (PsycINFO Database Record (c) 2016 APA, all rights reserved).

Cumulative effects in inflation with ultra-light entropy modes

Energy Technology Data Exchange (ETDEWEB)

Achúcarro, Ana; Atal, Vicente [Instituut-Lorentz for Theoretical Physics, Universiteit Leiden, 2333 CA Leiden (Netherlands); Germani, Cristiano [Institut de Ciéncies del Cosmos, Universitat de Barcelona, Martí i Franqués 1, 08028 Barcelona (Spain); Palma, Gonzalo A., E-mail: achucar@lorentz.leidenuniv.nl, E-mail: vicente.atal@icc.ub.edu, E-mail: germani@icc.ub.edu, E-mail: gpalmaquilod@ing.uchile.cl [Grupo de Cosmología y Astrofísica Teórica, Departamento de Física, FCFM, Universidad de Chile, Blanco Encalada 2008, Santiago (Chile)

2017-02-01

In multi-field inflation one or more non-adiabatic modes may become light, potentially inducing large levels of isocurvature perturbations in the cosmic microwave background. If in addition these light modes are coupled to the adiabatic mode, they influence its evolution on super horizon scales. Here we consider the case in which a non-adiabatic mode becomes approximately massless (''ultralight') while still coupled to the adiabatic mode, a typical situation that arises with pseudo-Nambu-Goldstone bosons or moduli. This ultralight mode freezes on super-horizon scales and acts as a constant source for the curvature perturbation, making it grow linearly in time and effectively suppressing the isocurvature component. We identify a Stückelberg-like emergent shift symmetry that underlies this behavior. As inflation lasts for many e -folds, the integrated effect of this source enhances the power spectrum of the adiabatic mode, while keeping the non-adiabatic spectrum approximately untouched. In this case, towards the end of inflation all the fluctuations, adiabatic and non-adiabatic, are dominated by a single degree of freedom.

Learning Processes of Students in Pre-Vocational Secondary Education: Relations between Goal Orientations, Information Processing Strategies and Development of Conceptual Knowledge

Science.gov (United States)

Koopman, Maaike; Den Brok, Perry; Beijaard, Douwe; Teune, Peter

2011-01-01

The purpose of this study was to investigate relations between goal orientations, information processing strategies and development of conceptual knowledge of pre-vocational secondary education students (n = 719; 14 schools). Students' preferences for certain types of goals and information processing strategies were examined using questionnaires.…

Respecting Relations: Memory Access and Antecedent Retrieval in Incremental Sentence Processing

Science.gov (United States)

Kush, Dave W.

2013-01-01

This dissertation uses the processing of anaphoric relations to probe how linguistic information is encoded in and retrieved from memory during real-time sentence comprehension. More specifically, the dissertation attempts to resolve a tension between the demands of a linguistic processor implemented in a general-purpose cognitive architecture and…

Relations between dissipated work in non-equilibrium process and the family of Rényi divergences

International Nuclear Information System (INIS)

Wei, Bo-Bo; Plenio, M B

2017-01-01

In this paper, we establish a general relation which directly links the dissipated work done on a system driven arbitrarily far from equilibrium, a fundamental quantity in thermodynamics, and the family of Rényi divergences between two states along the forward and reversed dynamics, a fundamental concept in information theory. Specifically, we find that the generating function of the dissipated work under an arbitrary time-dependent driving is related to the family of Rényi divergences between a non-equilibrium state along the forward process and a non-equilibrium state along its time-reversed process. This relation is a consequence of the principle of conservation of information and time reversal symmetry and is universally applicable to both finite classical system and finite quantum system under arbitrary driving process. The significance of the relation between the generating function of dissipated work and the family of Rényi divergences are two fold. On the one hand, the relation establishes that the macroscopic entropy production and its fluctuations are determined by the family of Rényi divergences, a measure of distinguishability of two states, between a microscopic process and its time reversal. On the other hand, this relation tells us that we can extract the family of Renyi divergences from the work measurement in a microscopic process. For classical systems the work measurement is straightforward, from which the family of Rényi divergences can be obtained; for quantum systems under time-dependent driving the characteristic function of work distributions can be measured from Ramsey interferences of a single spin, then we can extract the family of Renyi divergences from Ramsey interferences of a single spin. (paper)

Centrifugal trapping in the magnetotail

Directory of Open Access Journals (Sweden)

D. C. Delcourt

Full Text Available Particles leaving the neutral sheet in the distant magnetotail at times display adiabatic trajectory sequences characterized by an inflection toward the equator and subsequent mirroring in its vicinity. We demonstrate that this low-latitude mirroring results primarily from a centrifugal deceleration due to the fast direction-changing E×B drift. This effect which we refer to as "centrifugal trapping" appears both in guiding centre and full particle treatments. It thus does not directly relate to nonadiabatic motion. However, pitch angle scattering due to nonadiabatic neutral sheet interaction does play a role in reducing the parallel speed of the particles. We show that centrifugal trapping is an important mechanism for the confinement of the slowest (typically below the equatorial E×B drift speed plasma sheet populations to the midplane vicinity.

Coping processes and health-related quality of life in Parkinson's disease

DEFF Research Database (Denmark)

Bucks, R. S.; Cruise, K. E.; Skinner, T. C.

2011-01-01

(WCQ), Depression, Anxiety, and Stress Scale (DASS-21), quality of life (PDQ-39), and socio-demographic and clinical variables. Results Greater use of planful problem solving coping was found to be significantly associated with better HRQoL in relation to cognitive impairment, communication and bodily......Objective This study investigated the predictive value of various coping processes for the psychological and disease specific aspects of health-related quality of life (HRQoL) in Parkinson's disease (PD). Method Cross-sectional study of 85 participants with PD using the Ways of Coping Questionnaire...

Processes for producing polyhydroxybutyrate and related polyhydroxyalkanoates in the plastids of higher plants

Science.gov (United States)

Somerville, C.R.; Nawrath, C.; Poirier, Y.

1997-03-11

The present invention relates to a process for producing poly-D-(-)-3-hydroxybutyric acid (PHB) and related polyhydroxyalkanoates (PHA) in the plastids of plants. The production of PHB is accomplished by genetically transforming plants with modified genes from microorganisms. The genes encode the enzymes required to synthesize PHB from acetyl-CoA or related metabolites and are fused with additional plant sequences for targeting the enzymes to the plastid. 37 figs.

Occupational Decision-Related Processes for Amotivated Adolescents: Confirmation of a Model

Science.gov (United States)

Jung, Jae Yup; McCormick, John

2011-01-01

This study developed and (statistically) confirmed a new model of the occupational decision-related processes of adolescents, in terms of the extent to which they may be amotivated about choosing a future occupation. A theoretical framework guided the study. A questionnaire that had previously been administered to an Australian adolescent sample…

Elementary Education Preservice Teachers' Understanding of Biotechnology and Its Related Processes

Science.gov (United States)

Chabalengula, Vivien Mweene; Mumba, Frackson; Chitiyo, Jonathan

2011-01-01

This study examined preservice teachers' understanding of biotechnology and its related processes. A sample comprised 88 elementary education preservice teachers at a large university in the Midwest of the USA. A total of 60 and 28 of the participants were enrolled in introductory and advanced science methods courses, respectively. Most…

Memory in pregnancy and post-partum: Item specific and relational encoding processes in recall and recognition.

Science.gov (United States)

Spataro, Pietro; Saraulli, Daniele; Oriolo, Debora; Costanzi, Marco; Zanetti, Humberto; Cestari, Vincenzo; Rossi-Arnaud, Clelia

2016-08-01

It has been recently proposed that pregnant women would perform memory tasks by focusing more on item-specific processes and less on relational processing, compared to post-partum women (Mickes, Wixted, Shapiro & Scarff, ). The present cross-sectional study tested this hypothesis by directly manipulating the type of encoding employed in the study phase. Pregnant, post-partum and control women either rated the pleasantness of word meaning (which induced item-specific elaboration) or named the semantic category to which they belonged (which induced relational elaboration). Memory for the encoded words was later tested in free recall (which emphasizes relational processing) and in recognition (which emphasizes item-specific processing). In line with Mickes et al.'s () conclusions, pregnant women in the item-specific condition performed worse than post-partum women in the relational condition in free recall, but not in recognition. However, compared to the other two groups, pregnant women also exhibited lower recognition accuracy in the item-specific condition. Overall, these results confirm that pregnant women rely on relational encoding less than post-partum women, but additionally suggest that the former group might use item-specific processes less efficiently than post-partum and control women. © 2016 Scandinavian Psychological Associations and John Wiley & Sons Ltd.

M-Stream Deficits and Reading-Related Visual Processes in Developmental Dyslexia

Science.gov (United States)

Boden, Catherine; Giaschi, Deborah

2007-01-01

Some visual processing deficits in developmental dyslexia have been attributed to abnormalities in the subcortical M stream and/or the cortical dorsal stream of the visual pathways. The nature of the relationship between these visual deficits and reading is unknown. The purpose of the present article was to characterize reading-related perceptual…

Together in Pain: Attachment-Related Dyadic Processes and Posttraumatic Stress Disorder

Science.gov (United States)

Ein-Dor, Tsachi; Doron, Guy; Solomon, Zahava; Mikulincer, Mario; Shaver, Phillip R.

2010-01-01

We used actor-partner interdependence modeling to explore associations among attachment-related dyadic processes, posttraumatic stress disorder (PTSD) in war veterans, and secondary traumatic stress (STS) in their wives. A sample of 157 Israeli couples (85 former prisoners of war and their wives and a comparison group of 72 veterans not held…

Nonstationary quantum mechanics. 4. Nonadiabatic properties of the Schroedinger equation in adiabatic processes

Energy Technology Data Exchange (ETDEWEB)

Todorov, N S [Low Temperature Department of the Institute of Solid State Physics of the Bulgarian Academy of Sciences, Sofia

1981-04-01

It is shown that the nonstationary Schroedinger equation does not satisfy a well-known adiabatical principle in thermodynamics. A ''renormalization procedure'' based on the possible existence of a time-irreversible basic evolution equation is proposed with the help of which one comes to agreement in a variety of specific cases of an adiabatic inclusion of a perturbing potential. The ideology of the present article rests essentially on the ideology of the preceding articles, in particular article I.

Nonstationary quantum mechanics. IV. Nonadiabatic properties of the Schroedinger equation in adiabatic processes

Energy Technology Data Exchange (ETDEWEB)

Todorov, N S

1981-04-01

It is shown that the nonstationary Schroedinger equation does not satisfy a well-known adiabatical principle in thermodynamics. A ''renormalization procedure'' based on the possible existence of a time-irreversible basic evolution equation is proposed with the help of which one comes to agreement in a variety of specific cases of an adiabatic inclusion of a perturbing potential. The ideology of the present article IV rests essentially on the ideology of the preceding articles, in particular article I.

Control of chemical dynamics by lasers: theoretical considerations.

Science.gov (United States)

Kondorskiy, Alexey; Nanbu, Shinkoh; Teranishi, Yoshiaki; Nakamura, Hiroki

2010-06-03

Theoretical ideas are proposed for laser control of chemical dynamics. There are the following three elementary processes in chemical dynamics: (i) motion of the wave packet on a single adiabatic potential energy surface, (ii) excitation/de-excitation or pump/dump of wave packet, and (iii) nonadiabatic transitions at conical intersections of potential energy surfaces. A variety of chemical dynamics can be controlled, if we can control these three elementary processes as we desire. For (i) we have formulated the semiclassical guided optimal control theory, which can be applied to multidimensional real systems. The quadratic or periodic frequency chirping method can achieve process (ii) with high efficiency close to 100%. Concerning process (iii) mentioned above, the directed momentum method, in which a predetermined momentum vector is given to the initial wave packet, makes it possible to enhance the desired transitions at conical intersections. In addition to these three processes, the intriguing phenomenon of complete reflection in the nonadiabatic-tunneling-type of potential curve crossing can also be used to control a certain class of chemical dynamics. The basic ideas and theoretical formulations are provided for the above-mentioned processes. To demonstrate the effectiveness of these controlling methods, numerical examples are shown by taking the following processes: (a) vibrational photoisomerization of HCN, (b) selective and complete excitation of the fine structure levels of K and Cs atoms, (c) photoconversion of cyclohexadiene to hexatriene, and (d) photodissociation of OHCl to O + HCl.

Public Relations for Brazilian Libraries: Process, Principles, Program Planning, Planning Techniques and Suggestions.

Science.gov (United States)

Kies, Cosette N.

A brief overview of the functions of public relations in libraries introduces this manual, which provides an explanation of the public relations (PR) process, including fact-finding, planning, communicating, evaluating, and marketing; some PR principles; a 10-step program that could serve as a model for planning a PR program; a discussion of PR…

Educational processes in the family: Linkage between the quality of dyad and triad relations

Directory of Open Access Journals (Sweden)

Mihić Ivana

2009-01-01

Full Text Available The goal of the research presented in this paper is to describe the relations between educational styles as dyad and co-parenting relations, as well as triad relations in the family which include processes of upbringing and taking care of the child. The sample comprised families with an adolescent. Data were obtained from 200 respondents, of the average age of 18. Respondents evaluated educational styles of their parents (separately father's, separately mother's in the Questionnaire for evaluating parenting style, and then also the quality of co-parenting cooperation in their families in the questionnaire Co-parenting relations in the family. The results indicate a significant correlation between the dimensions of parental styles and co-parenting relation. In that process, more prominent is the contribution of affective dimensions of parenting style, and what was also perceived and described are the differences in mutual relations of educational styles and co-parenting cooperation regarding parent's gender. The effects of the evaluated co-parental cooperation on educational behavior of the father are more evident.

Age-related functional changes in gustatory and reward processing regions: An fMRI study.

Science.gov (United States)

Jacobson, Aaron; Green, Erin; Murphy, Claire

2010-11-01

Changes in appetite in older adults may result in unhealthy weight change and negatively affect overall nutrition. Research examining gustatory processing in young adults has linked changes in patterns of the hemodynamic response of gustatory and motivation related brain regions to the physiological states of hunger and satiety. Whether the same brain regions are involved in taste processing in older adults is unknown. The current study used functional magnetic resonance imaging (fMRI) to examine age-related changes in gustatory processing during hedonic assessment. Caffeine, citric acid, sucrose, and NaCl were administered orally during two event-related fMRI sessions, one during hunger and one after a pre-load. Participants assessed the pleasantness of the solutions in each session. Increased activity of the insula was seen in both age groups during hunger. Activity of secondary and higher order taste processing and reward regions such as the orbitofrontal cortex, amygdala, hippocampus, thalamus, and caudate nucleus was also observed. Hunger and satiety differentially affected the hemodynamic response, resulting in positive global activation during hunger and negative during satiety in both age groups. While in a state of hunger, the frequency and consistency of positive activation in gustatory and reward processing regions was greater in older adults. Additional regions not commonly associated with taste processing were also activated in older adults. Investigating the neurological response of older adults to taste stimuli under conditions of hunger and satiety may aid in understanding appetite, health, and functional changes in this population. Copyright 2010 Elsevier Inc. All rights reserved.

Quantum state-to-state dynamics for the quenching process of Br(2P1/2) + H2(v(i) = 0, 1, j(i) = 0).

Science.gov (United States)

Xie, Changjian; Jiang, Bin; Xie, Daiqian; Sun, Zhigang

2012-03-21

Quantum state-to-state dynamics for the quenching process Br((2)P(1/2)) + H(2)(v(i) = 0, 1, j(i) = 0) → Br((2)P(3/2)) + H(2)(v(f), j(f)) has been studied based on two-state model on the recent coupled potential energy surfaces. It was found that the quenching probabilities have some oscillatory structures due to the interference of reflected flux in the Br((2)P(1/2)) + H(2) and Br((2)P(3/2)) + H(2) channels by repulsive potential in the near-resonant electronic-to-vibrational energy transfer process. The final vibrational state resolved integral cross sections were found to be dominated by the quenching process Br((2)P(1/2)) + H(2)(v) → Br((2)P(3/2)) + H(2)(v+1) and the nonadiabatic reaction probabilities for Br((2)P(1/2)) + H(2)(v = 0, 1, j(i) = 0) are quite small, which are consistent with previous theoretical and experimental results. Our calculated total quenching rate constant for Br((2)P(1/2)) + H(2)(v(i) = 0, j(i) = 0) at room temperature is in good agreement with the available experimental data. © 2012 American Institute of Physics

A Relational Approach to the Acquisition Decision-Making Process in the Military Organization

Directory of Open Access Journals (Sweden)

Gheorghe Minculete

2016-06-01

Full Text Available The market relations of military organizations focus on the acquisition of material goods and/or services. Nonetheless, the importance of the decisions related to the supply process is sometimes minimized. This attitude is so harmful for the effi cacy and effi ciency of the activities conducted by the military structure that at times it can have a negative impact on the management staff too. Problems may occur because the acquisition process must unfold performance-oriented; its main objective is the purchasing of material goods and/or services meant to ensure the smooth operation of the activities of the military organization. In case this cannot be achieved, it is highly probable that the mission of the organization itself is compromised. The present article explores the constitutive elements of the acquisition decision-making situation, certainty, uncertainty and risk connected to the purchasing mechanism, as well as the stages of the acquisition decision-making process

Test Every Senior Project: Evidence of Cognitive Processes Related to Science.

Science.gov (United States)

Nardine, Frank E.

Reported is a study designed to evaluate differences in cognitive processes related to science among (1) college bound high school students who had studied both physics and chemistry, (2) college bound students who had not studied either subject, and (3) non-college bound students who had not studied either subject. The test used to assess the…

3He flow in dilute 3He-4He mixtures at temperatures between 10 and 150 mK

International Nuclear Information System (INIS)

Castelijns, C.A.M.; Kuerten, J.G.M.; de Waele, A.T.A.M.; Gijsman, H.M.

1985-01-01

The mutual friction between 3 He and 4 He II below 150 mK has been studied. Empirical relations for the adiabatic and the nonadiabatic flow properties of 3 He moving through 4 He have been determined using a dilution refrigerator with a single mixing chamber. The validity of the relations is verified by osmotic-pressure measurements and by measuring the properties of a double-mixing-chamber system. It is shown that superleak shunts have a strong effect on the flow characteristics. From the nonadiabatic flow properties an expression is derived for the mutual-friction-force density between 3 He and 4 He II. This has a strong resemblance to the Gorter-Mellink mutual-friction-force density between the normal and the superfluid components in pure 4 He II. It is speculated that the 3 He flow in our systems generates a 4 He vortex tangle, which leads to the observed mutual friction between 3 He and 4 He and also to a strong clamping of the 4 He to the walls

Text Processing of Domain-Related Information for Individuals with High and Low Domain Knowledge.

Science.gov (United States)

Spilich, George J.; And Others

1979-01-01

The way in which previously acquired knowledge affects the processing on new domain-related information was investigated. Text processing was studied in two groups differing in knowledge of the domain of baseball. A knowledge structure for the domain was constructed, and text propositions were classified. (SW)

Inelastic Transitions in Slow Collisions of Anti-Hydrogen with Hydrogen Atoms

Science.gov (United States)

Harrison, Robert; Krstic, Predrag

2007-06-01

We calculate excited adiabatic states and nonadiabatic coupling matrix elements of a quasimolecular system containing hydrogen and anti-hydrogen atoms, for a range of internuclear distances from 0.2 to 20 Bohrs. High accuracy is achieved by exact diagonalization of the molecular Hamiltionian in a large Gaussian basis. Nonadiabatic dynamics was calculated by solving MOCC equations. Positronium states are included in the consideration.

Are reading and face processing related?

DEFF Research Database (Denmark)

Starrfelt, Randi; Klargaard, Solja K.; Petersen, Anders

Traditionally, perceptual processing of faces and words is considered highly specialized, strongly lateralized, and largely independent. This has, however, recently been challenged by studies showing that learning to read may affect the perceptual and neural processes involved in face recognition......, reflected in better overall accuracy, a lower perceptual threshold, and higher processing speed for words compared to letters. In sum, we find no evidence that reading skills are abnormal in developmental prosopagnosia, a finding that may challenge the recently proposed hypothesis that reading development...

Calcium chromate process related investigations

International Nuclear Information System (INIS)

Dillard, B.M.

1979-01-01

A pilot plant for production of calcium chromate has been scaled up to a small production facility at the General Electric Neutron Devices Department. In preparation for this scale-up, the process and final product were studied in order to evaluate problems not considered previously. The variables and processes studied included: (1) the determination of optimum drying temperature and time for product analysis; (2) the effect of the grade of lime used as the precipitating agent on the purity of the calcium chromate; (3) product purity when calcium chromate is precipitated by the addition of ammonium chromate to slaked lime; (4) the reagents best suited for cleaning calcium chromate spills; and (5) methods for determining hydroxide ion concentration in calcium chromate. The optimum drying time for the product before analysis is four hours at 600 0 C. Gases evolved at various temperatures during the drying process were carbon dioxide and water vapor. Technical grade lime produced calcium chromate of the highest purity. Both nitric and acetic acids were efficient dissolvers of calcium chromate spills. Direct titration of hydroxide ion with sulfuric acid gave an average recovery of 93% for samples spiked with calcium hydroxide. 1 figure, 17 tables

Natural language processing-based COTS software and related technologies survey.

Energy Technology Data Exchange (ETDEWEB)

Stickland, Michael G.; Conrad, Gregory N.; Eaton, Shelley M.

2003-09-01

Natural language processing-based knowledge management software, traditionally developed for security organizations, is now becoming commercially available. An informal survey was conducted to discover and examine current NLP and related technologies and potential applications for information retrieval, information extraction, summarization, categorization, terminology management, link analysis, and visualization for possible implementation at Sandia National Laboratories. This report documents our current understanding of the technologies, lists software vendors and their products, and identifies potential applications of these technologies.

Re-engineering quality related processes and activities

International Nuclear Information System (INIS)

Preisser, T.E.

1995-01-01

Given both desire and opportunity, improvements to program quality hinge upon a thorough understanding of what processes are currently performed, which are necessary to support the product or service, and what ideal processes should look like. Thorough understanding derives from process analysis, process mapping, and the use of other quality tools. Despite the level of knowledge any process team claims, there is likely to be at least one area that was hidden before the process was deeply analyzed. Finding that hidden element may mean the difference between evolving an improvement versus a breakthrough

Rock geochemistry related to mineralization processes in geothermal areas

Science.gov (United States)

Kausar, A. Al; Indarto, S.; Setiawan, I.

2018-02-01

Abundant geothermal systems in Indonesia suggest high heat and mass transfer associated with recent or paleovolcanic arcs. In the active geothermal system, the upflow of mixed fluid between late stage hydrothermal and meteoric water might contain mass of minerals associated with epithermal mineralisation process as exemplified at Lihir gold mine in Papua New Guinea. In Indonesia, there is a lack of study related to the precious metals occurrence within active geothermal area. Therefore, in this paper, we investigate the possibility of mineralization process in active geothermal area of Guci, Central Java by using geochemical analysis. There are a lot of conducted geochemical analysis of water, soil and gas by mapping the temperature, pH, Hg and CO2 distribution, and estimating subsurface temperature based on geothermometry approach. Then we also apply rock geochemistry to find minerals that indicate the presence of mineralization. The result from selected geothermal area shows the presence of pyrite and chalcopyrite minerals on the laharic breccias at Kali Putih, Sudikampir. Mineralization is formed within host rock and the veins are associated with gold polymetallic mineralization.

Dual Systems Competence [Image Omitted] Procedural Processing: A Relational Developmental Systems Approach to Reasoning

Science.gov (United States)

Ricco, Robert B.; Overton, Willis F.

2011-01-01

Many current psychological models of reasoning minimize the role of deductive processes in human thought. In the present paper, we argue that deduction is an important part of ordinary cognition and we propose that a dual systems Competence [image omitted] Procedural processing model conceptualized within relational developmental systems theory…

Parent and Family Processes Related to ADHD Management in Ethnically Diverse Youth.

Science.gov (United States)

Paidipati, Cynthia P; Brawner, Bridgette; Eiraldi, Ricardo; Deatrick, Janet A

Previous research has shown major disparities in attention deficit hyperactivity disorder (ADHD) for diverse youth across America. We do not fully understand, however, how parent and family processes are related to the identification, care-seeking approaches, treatment preferences, and engagement with care systems and services for youth with ADHD. The present study aimed to explore parent and family processes related to the management of ADHD in racially and ethnically diverse youth. This integrative review was structured with the methodology proposed by Whittemore and Knafl. Three major electronic databases yielded a final sample of 32 articles (24 quantitative, 6 qualitative, and 2 mixed methods). Nine themes emerged within three overarching meta-themes. Understanding the unique perspectives of families from diverse backgrounds is essential for clinicians, researchers, and policymakers, who are dedicated to understanding racial and ethnic perspectives and developing ecologically appropriate and family-based interventions for youth with ADHD.

Effects of drinker self-schema on drinking- and smoking-related information processing and behaviors.

Science.gov (United States)

Lee, Chia-Kuie; Stein, Karen F; Corte, Colleen

2018-01-02

Co-occurrence of drinking and smoking is prevalent in undergraduate students. A drinker self-schema-cognition about the self as the drinker-is a common identity in undergraduates and a well-known predictor of drinking behaviors. Given that smoking commonly occurs in the context of drinking, a drinker self-schema may be a cognitive mechanism to motivate co-occurring alcohol and tobacco use (i.e., cross-substance facilitation hypothesis). This study was to determine whether the drinker self-schema influences the processing of drinking- and smoking-related information and facilitates the co-occurrence of alcohol and tobacco use in undergraduate students who drink and smoke but do not self-identify as smokers. This study was the second phase of a 2-phase study. Of the 330 who completed phase 1 (online survey), 99 completed the phase 2 study. Phase 2 was an in-person session that included a computerized information processing task to measure endorsements and response latencies for drinking- and smoking-related attributes, and a computerized Timeline Followback that was used to measure 90-day alcohol- and tobacco-use behaviors. The 5-item drinker self-schema scale, administered in phase 1, was used to measure the strength of the drinker self-schema. A higher drinker self-schema score was associated with more endorsements of positive attributes for drinking and smoking, fewer endorsements of negative attributes for smoking, faster processing of agreements with positive alcohol-use-related attributes, higher levels of drinking and smoking, and more days of co-occurring alcohol and tobacco use. Findings provide preliminary evidence to support the cross-substance facilitation hypothesis that the drinker self-schema facilitates the processing of not only drinking-related but also smoking-related stimuli and behaviors. Undergraduates who have higher drinker self-schema scores may be vulnerable to co-occurring alcohol and tobacco use.

Functional definition of the N450 event-related brain potential marker of conflict processing: a numerical stroop study

OpenAIRE

Szűcs, Denes; Soltész, F

2012-01-01

BACKGROUND: Several conflict processing studies aimed to dissociate neuroimaging phenomena related to stimulus and response conflict processing. However, previous studies typically did not include a paradigm-independent measure of either stimulus or response conflict. Here we have combined electro-myography (EMG) with event-related brain potentials (ERPs) in order to determine whether a particularly robust marker of conflict processing, the N450 ERP effect usually related to the activity of t...

Effects of chirping on the dissociation dynamics of H2 in a two-frequency laser field

International Nuclear Information System (INIS)

Datta, Avijit; Bhattacharyya, S.S.; Kim, Bongsoo

2002-01-01

We present the effects of frequency chirping of laser pulses on (1+1)-photon resonance-enhanced dissociation dynamics of H 2 . The dissociation occurs via two closely spaced nonadiabatically coupled intermediate levels which are in one-photon resonance or near resonance with the initial level. Predissociating levels embedded into continua are considered. When the first laser field is sufficiently intense and suitably chirped, the dissociation probability is enhanced by adiabatic rapid passage through the avoided crossing arising from the frequency swept radiative interaction. The whole population of the ground level can be effectively transferred to the intermediate levels by this technique facilitating the dissociation process by the second field. We also report the effect of frequency detuning and chirp width on the dissociation probability. Widths of the two peaks of the dissociation line shape increase with an increase in chirp width, resulting in the possibility of control in the dissociation yield. When the first field is a laser pulse of low intensity and constant frequency and the second laser frequency is chirped, predissociating levels take important parts in the dissociation dynamics and we obtain a signature of the nonadiabatic effect of the first step on the second step of photodissociation dynamics. This feature is due to the presence of the predissociating levels and the nonadiabatic mixing of two intermediate levels. All these results can be explained in terms of the adiabatic dressed levels

Multicomponent Time-Dependent Density Functional Theory: Proton and Electron Excitation Energies.

Science.gov (United States)

Yang, Yang; Culpitt, Tanner; Hammes-Schiffer, Sharon

2018-04-05

The quantum mechanical treatment of both electrons and protons in the calculation of excited state properties is critical for describing nonadiabatic processes such as photoinduced proton-coupled electron transfer. Multicomponent density functional theory enables the consistent quantum mechanical treatment of more than one type of particle and has been implemented previously for studying ground state molecular properties within the nuclear-electronic orbital (NEO) framework, where all electrons and specified protons are treated quantum mechanically. To enable the study of excited state molecular properties, herein the linear response multicomponent time-dependent density functional theory (TDDFT) is derived and implemented within the NEO framework. Initial applications to FHF - and HCN illustrate that NEO-TDDFT provides accurate proton and electron excitation energies within a single calculation. As its computational cost is similar to that of conventional electronic TDDFT, the NEO-TDDFT approach is promising for diverse applications, particularly nonadiabatic proton transfer reactions, which may exhibit mixed electron-proton vibronic excitations.

Dissipation in adiabatic quantum computers: lessons from an exactly solvable model

Science.gov (United States)

Keck, Maximilian; Montangero, Simone; Santoro, Giuseppe E.; Fazio, Rosario; Rossini, Davide

2017-11-01

We introduce and study the adiabatic dynamics of free-fermion models subject to a local Lindblad bath and in the presence of a time-dependent Hamiltonian. The merit of these models is that they can be solved exactly, and will help us to study the interplay between nonadiabatic transitions and dissipation in many-body quantum systems. After the adiabatic evolution, we evaluate the excess energy (the average value of the Hamiltonian) as a measure of the deviation from reaching the final target ground state. We compute the excess energy in a variety of different situations, where the nature of the bath and the Hamiltonian is modified. We find robust evidence of the fact that an optimal working time for the quantum annealing protocol emerges as a result of the competition between the nonadiabatic effects and the dissipative processes. We compare these results with the matrix-product-operator simulations of an Ising system and show that the phenomenology we found also applies for this more realistic case.

Disentangling brain activity related to the processing of emotional visual information and emotional arousal.

Science.gov (United States)

Kuniecki, Michał; Wołoszyn, Kinga; Domagalik, Aleksandra; Pilarczyk, Joanna

2018-05-01

Processing of emotional visual information engages cognitive functions and induces arousal. We aimed to examine the modulatory role of emotional valence on brain activations linked to the processing of visual information and those linked to arousal. Participants were scanned and their pupil size was measured while viewing negative and neutral images. The visual noise was added to the images in various proportions to parametrically manipulate the amount of visual information. Pupil size was used as an index of physiological arousal. We show that arousal induced by the negative images, as compared to the neutral ones, is primarily related to greater amygdala activity while increasing visibility of negative content to enhanced activity in the lateral occipital complex (LOC). We argue that more intense visual processing of negative scenes can occur irrespective of the level of arousal. It may suggest that higher areas of the visual stream are fine-tuned to process emotionally relevant objects. Both arousal and processing of emotional visual information modulated activity within the ventromedial prefrontal cortex (vmPFC). Overlapping activations within the vmPFC may reflect the integration of these aspects of emotional processing. Additionally, we show that emotionally-evoked pupil dilations are related to activations in the amygdala, vmPFC, and LOC.

Visual function and cognitive speed of processing mediate age-related decline in memory span and fluid intelligence.

Science.gov (United States)

Clay, Olivio J; Edwards, Jerri D; Ross, Lesley A; Okonkwo, Ozioma; Wadley, Virginia G; Roth, David L; Ball, Karlene K

2009-06-01

To evaluate the relationship between sensory and cognitive decline, particularly with respect to speed of processing, memory span, and fluid intelligence. In addition, the common cause, sensory degradation and speed of processing hypotheses were compared. Structural equation modeling was used to investigate the complex relationships among age-related decrements in these areas. Cross-sectional data analyses included 842 older adult participants (M = 73 years). After accounting for age-related declines in vision and processing speed, the direct associations between age and memory span and between age and fluid intelligence were nonsignificant. Older age was associated with visual decline, which was associated with slower speed of processing, which in turn was associated with greater cognitive deficits. The findings support both the sensory degradation and speed of processing accounts of age-related, cognitive decline. Furthermore, the findings highlight positive aspects of normal cognitive aging in that older age may not be associated with a loss of fluid intelligence if visual sensory functioning and processing speed can be maintained.

Theoretical studies of controlled fusion. Final report

International Nuclear Information System (INIS)

Krall, N.A.

1986-01-01

Transport in FRC was studied analytically and numerically. The physics considered included lower-hybrid-drift turbulence, rapid convection along closed magnetic field lines, nonadiabaticity, and large particle orbits. The study also extended conventional modeling procedures by developing nonlocal models of stability and transport and determined the relation between such models and the more widely used local models

Dispersion-induced nonlinearities in semiconductors

DEFF Research Database (Denmark)

Mørk, Jesper; Mecozzi, A.

2002-01-01

A dispersive and saturable medium is shown, under very general conditions, to possess ultrafast dynamic behaviour due to non-adiabatic polarisation dynamics. Simple analytical expressions relating the effect to the refractive index dispersion of a semiconductor ire derived and the magnitude...... of the equivalent Kerr coefficient is shown to be in qualitative agreement with measurements on active semiconductor waveguides....

Diffusion processes and related topics in biology

CERN Document Server

Ricciardi, Luigi M

1977-01-01

These notes are based on a one-quarter course given at the Department of Biophysics and Theoretical Biology of the University of Chicago in 1916. The course was directed to graduate students in the Division of Biological Sciences with interests in population biology and neurobiology. Only a slight acquaintance with probability and differential equations is required of the reader. Exercises are interwoven with the text to encourage the reader to play a more active role and thus facilitate his digestion of the material. One aim of these notes is to provide a heuristic approach, using as little mathematics as possible, to certain aspects of the theory of stochastic processes that are being increasingly employed in some of the population biol­ ogy and neurobiology literature. While the subject may be classical, the nov­ elty here lies in the approach and point of view, particularly in the applica­ tions such as the approach to the neuronal firing problem and its related dif­ fusion approximations. It is a ple...

Longitudinal Mediation of Processing Speed on Age-Related Change in Memory and Fluid Intelligence

Science.gov (United States)

Robitaille, Annie; Piccinin, Andrea M.; Muniz, Graciela; Hoffman, Lesa; Johansson, Boo; Deeg, Dorly J.H.; Aartsen, Marja J.; Comijs, Hannie C.; Hofer, Scott M.

2014-01-01

Age-related decline in processing speed has long been considered a key driver of cognitive aging. While the majority of empirical evidence for the processing speed hypothesis has been obtained from analyses of between-person age differences, longitudinal studies provide a direct test of within-person change. Using recent developments in longitudinal mediation analysis, we examine the speed–mediation hypothesis at both the within- and between-person levels in two longitudinal studies, LASA and OCTO-Twin. We found significant within-person indirect effects of change in age, such that increasing age was related to lower speed which, in turn, relates to lower performance across repeated measures on other cognitive outcomes. Although between-person indirect effects were also significant in LASA, they were not in OCTO-Twin. These differing magnitudes of direct and indirect effects across levels demonstrate the importance of separating between- and within-person effects in evaluating theoretical models of age-related change. PMID:23957224

Learning processes of students in competence-based pre-vocational secondary education: relations between goal orientations, information processing strategies and development of conceptual knowledge

NARCIS (Netherlands)

Dr. M. Koopman; prof dr Douwe Beijaard; Dr P.J. Teune; P. den Brok

2011-01-01

The purpose of this study was to investigate relations between goal orientations, information processing strategies and development of conceptual knowledge of pre-vocational secondary education students (n=719; 14 schools). Students' preferences for certain types of goals and information processing

Dynamics of coupled electron-nuclei-systems in laser fields

International Nuclear Information System (INIS)

Falge, Mirjam

2012-01-01

This work aimed at the theoretical analysis of high harmonic generation in molecules and the influence of coupled electron and nuclear dynamics on ultra-short pulse ionization processes. In the first part of this thesis, the isotope effect and influence of vibrational excitation on high harmonic generation were investigated for the isotope pairs H 2 O/D 2 O and H 2 /D 2 . It was shown that on the one hand high harmonic intensities strongly depend on the vibrational quantum number of the initial state of the water molecule and on the other hand the spectra of H 2 O and D 2 O exhibit a clear isotope effect for certain vibrationally excited states. Also it was shown that high harmonics of vibrationally excited states show an even more pronounced isotope effect than the ground state. The second and third part of this work treats the influence of coupled electron and nuclear dynamics on photoelectron spectra. In order to facilitate a numerically exact description of this dynamics, a simple one-dimensional model system (Shin-Metiu model) was used. It consists of only a single electronic and nuclear degree-of-freedom and allows for a switching between adiabatic and strongly non-adiabatic dynamics by its parameterization. This model served for the analysis of the dynamics of three different cases ranging from weak over intermediate to strong electron-nuclear coupling. To investigate the influence of non-adiabatic effects on photoelectron spectra, time-resolved photoelectron spectra were calculated applying two methods: a numerically exact treatment and an adiabatic approach neglecting the electron-nuclear coupling. Subsequently, the dependence of the efficiency of a non-adiabatic transition on the nuclear mass was analysed. To this end, the population dynamics and photoelectron spectra were calculated numerically exactly for a strong electron and nuclear coupling. Thereafter the asymmetry in forward and backward direction of time-resolved photoelectron spectra and the

Vibrational motions associated with primary processes in bacteriorhodopsin studied by coherent infrared emission spectroscopy.

Science.gov (United States)

Groma, Géza I; Colonna, Anne; Martin, Jean-Louis; Vos, Marten H

2011-03-16

The primary energetic processes driving the functional proton pump of bacteriorhodopsin take place in the form of complex molecular dynamic events after excitation of the retinal chromophore into the Franck-Condon state. These early events include a strong electronic polarization, skeletal stretching, and all-trans-to-13-cis isomerization upon formation of the J intermediate. The effectiveness of the photoreaction is ensured by a conical intersection between the electronic excited and ground states, providing highly nonadiabatic coupling to nuclear motions. Here, we study real-time vibrational coherences associated with these motions by analyzing light-induced infrared emission from oriented purple membranes in the 750-1400 cm(-)(1) region. The experimental technique applied is based on second-order femtosecond difference frequency generation on macroscopically ordered samples that also yield information on phase and direction of the underlying motions. Concerted use of several analysis methods resulted in the isolation and characterization of seven different vibrational modes, assigned as C-C stretches, out-of-plane methyl rocks, and hydrogen out-of-plane wags, whereas no in-plane H rock was found. Based on their lifetimes and several other criteria, we deduce that the majority of the observed modes take place on the potential energy surface of the excited electronic state. In particular, the direction sensitivity provides experimental evidence for large intermediate distortions of the retinal plane during the excited-state isomerization process. Copyright © 2011 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Age-related decline in bottom-up processing and selective attention in the very old.

Science.gov (United States)

Zhuravleva, Tatyana Y; Alperin, Brittany R; Haring, Anna E; Rentz, Dorene M; Holcomb, Philip J; Daffner, Kirk R

2014-06-01

Previous research demonstrating age-related deficits in selective attention have not included old-old adults, an increasingly important group to study. The current investigation compared event-related potentials in 15 young-old (65-79 years old) and 23 old-old (80-99 years old) subjects during a color-selective attention task. Subjects responded to target letters in a specified color (Attend) while ignoring letters in a different color (Ignore) under both low and high loads. There were no group differences in visual acuity, accuracy, reaction time, or latency of early event-related potential components. The old-old group showed a disruption in bottom-up processing, indexed by a substantially diminished posterior N1 (smaller amplitude). They also demonstrated markedly decreased modulation of bottom-up processing based on selected visual features, indexed by the posterior selection negativity (SN), with similar attenuation under both loads. In contrast, there were no group differences in frontally mediated attentional selection, measured by the anterior selection positivity (SP). There was a robust inverse relationship between the size of the SN and SP (the smaller the SN, the larger the SP), which may represent an anteriorly supported compensatory mechanism. In the absence of a decline in top-down modulation indexed by the SP, the diminished SN may reflect age-related degradation of early bottom-up visual processing in old-old adults.

Frying process in the relation fat/degenerative diseases.

Directory of Open Access Journals (Sweden)

Varela, G.

1998-08-01

between frying oil and food. In deep-frying the cooking fat is usually used more than once, and there comes a moment when one considers subjectively that the oil is not longer suitable for frying and is discarded. This can be of practical significance for the total lipid intake, since a not determined quantity of oil is discarded and is not ingested. Consecuently the theoretical lipid intake has been decreased and, at the same time, some compounds, included saturated fats, are eliminated from diet whit the discarded oil. For example, the lipid composition of meats is substantially improved because of the highly favorable monounsaturated fatty acids penetration into them from the frying olive oil. In of the most important features is the possibility of manipulating fat intake by reducing it and improving the quality of the fat really consumed, this is of special interest in the possible relation to degenerative diseases. These changes in the fatty acids composition of oils and foods are repeatedly seen in laboratory experiments. However, their interpretation is not easy, in part because of the complexity of the deep-frying process used in the test. On the other hand, you would have to see the results obtained in the laboratory coincide with the results at practical level as well in the households as in catering, and, in this sense, some of the first results which we are obtaining in the population of Madrid are presented in the second part of this report.

Are event-related potentials to dynamic facial expressions of emotion related to individual differences in the accuracy of processing facial expressions and identity?

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Recio, Guillermo; Wilhelm, Oliver; Sommer, Werner; Hildebrandt, Andrea

2017-04-01

Despite a wealth of knowledge about the neural mechanisms behind emotional facial expression processing, little is known about how they relate to individual differences in social cognition abilities. We studied individual differences in the event-related potentials (ERPs) elicited by dynamic facial expressions. First, we assessed the latent structure of the ERPs, reflecting structural face processing in the N170, and the allocation of processing resources and reflexive attention to emotionally salient stimuli, in the early posterior negativity (EPN) and the late positive complex (LPC). Then we estimated brain-behavior relationships between the ERP factors and behavioral indicators of facial identity and emotion-processing abilities. Structural models revealed that the participants who formed faster structural representations of neutral faces (i.e., shorter N170 latencies) performed better at face perception (r = -.51) and memory (r = -.42). The N170 amplitude was not related to individual differences in face cognition or emotion processing. The latent EPN factor correlated with emotion perception (r = .47) and memory (r = .32), and also with face perception abilities (r = .41). Interestingly, the latent factor representing the difference in EPN amplitudes between the two neutral control conditions (chewing and blinking movements) also correlated with emotion perception (r = .51), highlighting the importance of tracking facial changes in the perception of emotional facial expressions. The LPC factor for negative expressions correlated with the memory for emotional facial expressions. The links revealed between the latency and strength of activations of brain systems and individual differences in processing socio-emotional information provide new insights into the brain mechanisms involved in social communication.

Emotional Granularity Effects on Event-Related Brain Potentials during Affective Picture Processing.

Science.gov (United States)

Lee, Ja Y; Lindquist, Kristen A; Nam, Chang S

2017-01-01

There is debate about whether emotional granularity , the tendency to label emotions in a nuanced and specific manner, is merely a product of labeling abilities, or a systematic difference in the experience of emotion during emotionally evocative events. According to the Conceptual Act Theory of Emotion (CAT) (Barrett, 2006), emotional granularity is due to the latter and is a product of on-going temporal differences in how individuals categorize and thus make meaning of their affective states. To address this question, the present study investigated the effects of individual differences in emotional granularity on electroencephalography-based brain activity during the experience of emotion in response to affective images. Event-related potentials (ERP) and event-related desynchronization and synchronization (ERD/ERS) analysis techniques were used. We found that ERP responses during the very early (60-90 ms), middle (270-300 ms), and later (540-570 ms) moments of stimulus presentation were associated with individuals' level of granularity. We also observed that highly granular individuals, compared to lowly granular individuals, exhibited relatively stable desynchronization of alpha power (8-12 Hz) and synchronization of gamma power (30-50 Hz) during the 3 s of stimulus presentation. Overall, our results suggest that emotional granularity is related to differences in neural processing throughout emotional experiences and that high granularity could be associated with access to executive control resources and a more habitual processing of affective stimuli, or a kind of "emotional complexity." Implications for models of emotion are also discussed.

78 FR 5496 - Certain Paper Shredders, Certain Processes for Manufacturing or Relating to Same and Certain...

Science.gov (United States)

2013-01-25

... INTERNATIONAL TRADE COMMISSION [Inv. No. 337-TA-863] Certain Paper Shredders, Certain Processes... importation of certain paper shredders, certain processes for manufacturing or relating to same and certain... the sale within the United States after importation of certain paper shredders, certain processes for...

From Finite Time to Finite Physical Dimensions Thermodynamics: The Carnot Engine and Onsager's Relations Revisited

Science.gov (United States)

Feidt, Michel; Costea, Monica

2018-04-01

Many works have been devoted to finite time thermodynamics since the Curzon and Ahlborn [1] contribution, which is generally considered as its origin. Nevertheless, previous works in this domain have been revealed [2], [3], and recently, results of the attempt to correlate Finite Time Thermodynamics with Linear Irreversible Thermodynamics according to Onsager's theory were reported [4]. The aim of the present paper is to extend and improve the approach relative to thermodynamic optimization of generic objective functions of a Carnot engine with linear response regime presented in [4]. The case study of the Carnot engine is revisited within the steady state hypothesis, when non-adiabaticity of the system is considered, and heat loss is accounted for by an overall heat leak between the engine heat reservoirs. The optimization is focused on the main objective functions connected to engineering conditions, namely maximum efficiency or power output, except the one relative to entropy that is more fundamental. Results given in reference [4] relative to the maximum power output and minimum entropy production as objective function are reconsidered and clarified, and the change from finite time to finite physical dimension was shown to be done by the heat flow rate at the source. Our modeling has led to new results of the Carnot engine optimization and proved that the primary interest for an engineer is mainly connected to what we called Finite Physical Dimensions Optimal Thermodynamics.

Examining the Relative Contributions of Content Knowledge and Strategic Processing to Comprehension

Science.gov (United States)

Aukerman, Maren; Brown, Rachel; Mokhtari, Kouider; Valencia, Sheila; Palincsar, Annemarie

2015-01-01

The essays below were prepared following the LRA session organized by Janice Almasi entitled, "Examining the relative contributions of content knowledge and strategic processing to comprehension." What unites these essays are the personal and historical stances that each writer has taken; in addition, the essays are rich with…

Current research issues related to post-wildfire runoff and erosion processes

Science.gov (United States)

Moody, John A.; Shakesby, Richard A.; Robichaud, Peter R.; Cannon, Susan H.; Martin, Deborah A.

2013-01-01

Research into post-wildfire effects began in the United States more than 70 years ago and only later extended to other parts of the world. Post-wildfire responses are typically transient, episodic, variable in space and time, dependent on thresholds, and involve multiple processes measured by different methods. These characteristics tend to hinder research progress, but the large empirical knowledge base amassed in different regions of the world suggests that it should now be possible to synthesize the data and make a substantial improvement in the understanding of post-wildfire runoff and erosion response. Thus, it is important to identify and prioritize the research issues related to post-wildfire runoff and erosion. Priority research issues are the need to: (1) organize and synthesize similarities and differences in post-wildfire responses between different fire-prone regions of the world in order to determine common patterns and generalities that can explain cause and effect relations; (2) identify and quantify functional relations between metrics of fire effects and soil hydraulic properties that will better represent the dynamic and transient conditions after a wildfire; (3) determine the interaction between burned landscapes and temporally and spatially variable meso-scale precipitation, which is often the primary driver of post-wildfire runoff and erosion responses; (4) determine functional relations between precipitation, basin morphology, runoff connectivity, contributing area, surface roughness, depression storage, and soil characteristics required to predict the timing, magnitudes, and duration of floods and debris flows from ungaged burned basins; and (5) develop standard measurement methods that will ensure the collection of uniform and comparable runoff and erosion data. Resolution of these issues will help to improve conceptual and computer models of post-wildfire runoff and erosion processes.

Comparing the temporal dynamics of thematic and taxonomic processing using event-related potentials.

Directory of Open Access Journals (Sweden)

Olivera Savic

Full Text Available We report the results of a study comparing the temporal dynamics of thematic and taxonomic knowledge activation in a picture-word priming paradigm using event-related potentials. Although we found no behavioral differences between thematic and taxonomic processing, ERP data revealed distinct patterns of N400 and P600 amplitude modulation for thematic and taxonomic priming. Thematically related target stimuli elicited less negativity than taxonomic targets between 280-460 ms after stimulus onset, suggesting easier semantic processing of thematic than taxonomic relationships. Moreover, P600 mean amplitude was significantly increased for taxonomic targets between 520-600 ms, consistent with a greater need for stimulus reevaluation in that condition. These results offer novel evidence in favor of a dissociation between thematic and taxonomic thinking in the early phases of conceptual evaluation.

Comparing the temporal dynamics of thematic and taxonomic processing using event-related potentials.

Science.gov (United States)

Savic, Olivera; Savic, Andrej M; Kovic, Vanja

2017-01-01

We report the results of a study comparing the temporal dynamics of thematic and taxonomic knowledge activation in a picture-word priming paradigm using event-related potentials. Although we found no behavioral differences between thematic and taxonomic processing, ERP data revealed distinct patterns of N400 and P600 amplitude modulation for thematic and taxonomic priming. Thematically related target stimuli elicited less negativity than taxonomic targets between 280-460 ms after stimulus onset, suggesting easier semantic processing of thematic than taxonomic relationships. Moreover, P600 mean amplitude was significantly increased for taxonomic targets between 520-600 ms, consistent with a greater need for stimulus reevaluation in that condition. These results offer novel evidence in favor of a dissociation between thematic and taxonomic thinking in the early phases of conceptual evaluation.

Age-related differences in the automatic processing of single letters: implications for selective attention.

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Daffner, Kirk R; Alperin, Brittany R; Mott, Katherine K; Holcomb, Phillip J

2014-01-22

Older adults exhibit diminished ability to inhibit the processing of visual stimuli that are supposed to be ignored. The extent to which age-related changes in early visual processing contribute to impairments in selective attention remains to be determined. Here, 103 adults, 18-85 years of age, completed a color selective attention task in which they were asked to attend to a specified color and respond to designated target letters. An optimal approach would be to initially filter according to color and then process letter forms in the attend color to identify targets. An asymmetric N170 ERP component (larger amplitude over left posterior hemisphere sites) was used as a marker of the early automatic processing of letter forms. Young and middle-aged adults did not generate an asymmetric N170 component. In contrast, young-old and old-old adults produced a larger N170 over the left hemisphere. Furthermore, older adults generated a larger N170 to letter than nonletter stimuli over the left, but not right hemisphere. More asymmetric N170 responses predicted greater allocation of late selection resources to target letters in the ignore color, as indexed by P3b amplitude. These results suggest that unlike their younger counterparts, older adults automatically process stimuli as letters early in the selection process, when it would be more efficient to attend to color only. The inability to ignore letters early in the processing stream helps explain the age-related increase in subsequent processing of target letter forms presented in the ignore color.

Chronotype Modulates Language Processing-Related Cerebral Activity during Functional MRI (fMRI.

Directory of Open Access Journals (Sweden)

Jessica Rosenberg

Full Text Available Based on individual daily physiological cycles, humans can be classified as early (EC, late (LC and intermediate (IC chronotypes. Recent studies have verified that chronotype-specificity relates to performance on cognitive tasks: participants perform more efficiently when tested in the chronotype-specific optimal time of day than when tested in their non-optimal time. Surprisingly, imaging studies focussing on the underlying neural mechanisms of potential chronotype-specificities are sparse. Moreover, chronotype-specific alterations of language-related semantic processing have been neglected so far.16 male, healthy ECs, 16 ICs and 16 LCs participated in a fast event-related functional Magnetic Resonance Imaging (fMRI paradigm probing semantic priming. Subjects read two subsequently presented words (prime, target and were requested to determine whether the target word was an existing word or a non-word. Subjects were tested during their individual evening hours when homeostatic sleep pressure and circadian alertness levels are high to ensure equal entrainment.Chronotype-specificity is associated with task-performance and brain activation. First, ECs exhibited slower reaction times than LCs. Second, ECs showed attenuated BOLD responses in several language-related brain areas, e.g. in the left postcentral gyrus, left and right precentral gyrus and in the right superior frontal gyrus. Additionally, increased BOLD responses were revealed for LCs as compared to ICs in task-related areas, e.g. in the right inferior parietal lobule and in the right postcentral gyrus.These findings reveal that even basic language processes are associated with chronotype-specific neuronal mechanisms. Consequently, results might change the way we schedule patient evaluations and/or healthy subjects in e.g. experimental research and adding "chronotype" as a statistical covariate.

Relational Leading and Dialogic Process

DEFF Research Database (Denmark)

Hansen, Lone Hersted

The Ph.D. thesis contributes to a relational orientation to leading, emphasizing leadership as a shared, collaborative and co-creative activity. In this paradigm major emphasis is put on dialogue and interaction. Inspired by social constructionist ideas, the thesis considers approaches to learning...... and knowledge building as related to relational leading. The practices developed in the thesis research demonstrate that it is possible to create organizational learning and development through collaborative, dialogic practices in groups and teams, for instance combined with the use of roleplaying. In the work...... with the thesis, dialogically based practices inspired by action research with the aim to enhance collaborative knowledge building, reflexivity and dialogical skills in groups and teams were carried out, analyzed and documented. Participants included school principals, leaders of kindergartens, teachers...

Learning processes of students pre-vocational secondary education: relations between goal orientations, information processing strategies and development of conceptual knowledge

NARCIS (Netherlands)

Koopman, M.; Brok, den P.J.; Beijaard, D.; Teune, P.J.

2011-01-01

The purpose of this study was to investigate relations between goal orientations, information processing strategies and development of conceptual knowledge of pre-vocational secondary education students (n = 719; 14 schools). Students' preferences for certain types of goals and information

Implementation of surface hopping molecular dynamics using semiempirical methods

International Nuclear Information System (INIS)

Fabiano, E.; Keal, T.W.; Thiel, W.

2008-01-01

A molecular dynamics driver and surface hopping algorithm for nonadiabatic dynamics has been implemented in a development version of the MNDO semiempirical electronic structure package. The required energies, gradients and nonadiabatic couplings are efficiently evaluated on the fly using semiempirical configuration interaction methods. The choice of algorithms for the time evolution of the nuclear motion and quantum amplitudes is discussed, and different schemes for the computation of nonadiabatic couplings are analysed. The importance of molecular orbital tracking and electronic state following is underlined in the context of configuration interaction calculations. The method is applied to three case studies (ethylene, methaniminium ion, and methanimine) using the orthogonalization corrected OM2 Hamiltonian. In all three cases decay times and dynamics paths similar to high-level ab initio results are obtained

Geometric phase effects in excited state dynamics through a conical intersection in large molecules: N-dimensional linear vibronic coupling model study

Science.gov (United States)

Li, Jiaru; Joubert-Doriol, Loïc; Izmaylov, Artur F.

2017-08-01

We investigate geometric phase (GP) effects in nonadiabatic transitions through a conical intersection (CI) in an N-dimensional linear vibronic coupling (ND-LVC) model. This model allows for the coordinate transformation encompassing all nonadiabatic effects within a two-dimensional (2D) subsystem, while the other N - 2 dimensions form a system of uncoupled harmonic oscillators identical for both electronic states and coupled bi-linearly with the subsystem coordinates. The 2D subsystem governs ultra-fast nonadiabatic dynamics through the CI and provides a convenient model for studying GP effects. Parameters of the original ND-LVC model define the Hamiltonian of the transformed 2D subsystem and thus influence GP effects directly. Our analysis reveals what values of ND-LVC parameters can introduce symmetry breaking in the 2D subsystem that diminishes GP effects.

Enactment versus observation: item-specific and relational processing in goal-directed action sequences (and lists of single actions.

Directory of Open Access Journals (Sweden)

Janette Schult

Full Text Available What are the memory-related consequences of learning actions (such as "apply the patch" by enactment during study, as compared to action observation? Theories converge in postulating that enactment encoding increases item-specific processing, but not the processing of relational information. Typically, in the laboratory enactment encoding is studied for lists of unrelated single actions in which one action execution has no overarching purpose or relation with other actions. In contrast, real-life actions are usually carried out with the intention to achieve such a purpose. When actions are embedded in action sequences, relational information provides efficient retrieval cues. We contrasted memory for single actions with memory for action sequences in three experiments. We found more reliance on relational processing for action-sequences than single actions. To what degree can this relational information be used after enactment versus after the observation of an actor? We found indicators of superior relational processing after observation than enactment in ordered pair recall (Experiment 1A and in emerging subjective organization of repeated recall protocols (recall runs 2-3, Experiment 2. An indicator of superior item-specific processing after enactment compared to observation was recognition (Experiment 1B, Experiment 2. Similar net recall suggests that observation can be as good a learning strategy as enactment. We discuss possible reasons why these findings only partly converge with previous research and theorizing.

Understanding the Relative Contributions of Lower-Level Word Processes, Higher-Level Processes, and Working Memory to Reading Comprehension Performance in Proficient Adult Readers

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Hannon, Brenda

2012-01-01

Although a considerable amount of evidence has been amassed regarding the contributions of lower-level word processes, higher-level processes, and working memory to reading comprehension, little is known about the relationships among these sources of individual differences or their relative contributions to reading comprehension performance. This…

No specific role for the manual motor system in processing the meanings of words related to the hand

Directory of Open Access Journals (Sweden)

Natasha ePostle

2013-02-01

Full Text Available The present study explored whether semantic and motor systems are functionally interwoven via the use of a dual-task paradigm. According to embodied language accounts that propose an automatic and necessary involvement of the motor system in conceptual processing, concurrent processing of hand-related information should interfere more with hand movements than processing of unrelated body-part (i.e., foot, mouth information. Across three experiments, 100 right-handed participants performed left- or right-hand tapping movements while repeatedly reading action words related to different body-parts, or different body-part names, in both aloud and silent conditions. Concurrent reading of single words related to specific body-parts, or the same words embedded in sentences differing in syntactic and phonological complexity (to manipulate context-relevant processing, and reading while viewing videos of the actions and body-parts described by the target words (to elicit visuomotor associations all interfered with right-hand but not left-hand tapping rate. However, this motor interference was not affected differentially by hand-related stimuli. Thus, the results provide no support for proposals that body-part specific resources in cortical motor systems are shared between overt manual movements and meaning-related processing of words related to the hand.

Relational XES: Data management for process mining

NARCIS (Netherlands)

Dongen, van B.F.; Shabani, S.; Grabis, J.; Sandkuhl, K.

2015-01-01

Information systems log data during the execution of business processes in so called "event logs". Process mining aims to improve business processes by extracting knowledge from event logs. Currently, the de-facto standard for storing and managing event data, XES, is tailored towards sequential

Relational XES : data management for process mining

NARCIS (Netherlands)

Dongen, van B.F.; Shabani, S.

2015-01-01

Information systems log data during the execution of business processes in so called "event logs". Process mining aims to improve business processes by extracting knowledge from event logs. Currently, the de-facto standard for storing and managing event data, XES, is tailored towards sequential

Social Information Processing in Children: Specific Relations to Anxiety, Depression, and Affect

Science.gov (United States)

Luebbe, Aaron M.; Bell, Debora J.; Allwood, Maureen A.; Swenson, Lance P.; Early, Martha C.

2010-01-01

Two studies examined shared and unique relations of social information processing (SIP) to youth's anxious and depressive symptoms. Whether SIP added unique variance over and above trait affect in predicting internalizing symptoms was also examined. In Study 1, 215 youth (ages 8-13) completed symptom measures of anxiety and depression and a…

Improving the Document Development Process: Integrating Relational Data and Statistical Process Control.

Science.gov (United States)

Miller, John

1994-01-01

Presents an approach to document numbering, document titling, and process measurement which, when used with fundamental techniques of statistical process control, reveals meaningful process-element variation as well as nominal productivity models. (SR)

Emotional processing and psychopathic traits in male college students: An event-related potential study.

Science.gov (United States)

Medina, Amy L; Kirilko, Elvira; Grose-Fifer, Jillian

2016-08-01

Emotional processing deficits are often considered a hallmark of psychopathy. However, there are relatively few studies that have investigated how the late positive potential (LPP) elicited by both positive and negative emotional stimuli is modulated by psychopathic traits, especially in undergraduates. Attentional deficits have also been posited to be associated with emotional blunting in psychopathy, consequently, results from previous studies may have been influenced by task demands. Therefore, we investigated the relationship between the neural correlates of emotional processing and psychopathic traits by measuring event-related potentials (ERPs) during a task with a relatively low cognitive load. A group of male undergraduates were classified as having either high or low levels of psychopathic traits according to their total scores on the Psychopathic Personality Inventory - Revised (PPI-R). A subgroup of these participants then passively viewed complex emotional and neutral images from the International Affective Picture System (IAPS) while their EEGs were recorded. As hypothesized, in general the late LPP elicited by emotional pictures was found to be significantly reduced for participants with high Total PPI-R scores relative to those with low scores, especially for pictures that were rated as less emotionally arousing. Our data suggest that male undergraduates with high, but subclinical levels of psychopathic traits did not maintain continued higher-order processing of affective information, especially when it was perceived to be less arousing in nature. Copyright © 2016 Elsevier B.V. All rights reserved.

To predict or not to predict: influences of task and strategy on the processing of semantic relations.

Science.gov (United States)

Roehm, Dietmar; Bornkessel-Schlesewsky, Ina; Rösler, Frank; Schlesewsky, Matthias

2007-08-01

We report a series of event-related potential experiments designed to dissociate the functionally distinct processes involved in the comprehension of highly restricted lexical-semantic relations (antonyms). We sought to differentiate between influences of semantic relatedness (which are independent of the experimental setting) and processes related to predictability (which differ as a function of the experimental environment). To this end, we conducted three ERP studies contrasting the processing of antonym relations (black-white) with that of related (black-yellow) and unrelated (black-nice) word pairs. Whereas the lexical-semantic manipulation was kept constant across experiments, the experimental environment and the task demands varied: Experiment 1 presented the word pairs in a sentence context of the form The opposite of X is Y and used a sensicality judgment. Experiment 2 used a word pair presentation mode and a lexical decision task. Experiment 3 also examined word pairs, but with an antonymy judgment task. All three experiments revealed a graded N400 response (unrelated > related > antonyms), thus supporting the assumption that semantic associations are processed automatically. In addition, the experiments revealed that, in highly constrained task environments, the N400 gradation occurs simultaneously with a P300 effect for the antonym condition, thus leading to the superficial impression of an extremely "reduced" N400 for antonym pairs. Comparisons across experiments and participant groups revealed that the P300 effect is not only a function of stimulus constraints (i.e., sentence context) and experimental task, but that it is also crucially influenced by individual processing strategies used to achieve successful task performance.

Encoding the world around us: motor-related processing influences verbal memory.

Science.gov (United States)

Madan, Christopher R; Singhal, Anthony

2012-09-01

It is known that properties of words such as their imageability can influence our ability to remember those words. However, it is not known if other object-related properties can also influence our memory. In this study we asked whether a word representing a concrete object that can be functionally interacted with (i.e., high-manipulability word) would enhance the memory representations for that item compared to a word representing a less manipulable object (i.e., low-manipulability word). Here participants incidentally encoded high-manipulability (e.g., CAMERA) and low-manipulability words (e.g., TABLE) while making word judgments. Using a between-subjects design, we varied the depth-of-processing involved in the word judgment task: participants judged the words based on personal experience (deep/elaborative processing), word length (shallow), or functionality (intermediate). Participants were able to remember high-manipulability words better than low-manipulability words in both the personal experience and word length groups; thus presenting the first evidence that manipulability can influence memory. However, we observed better memory for low- than high-manipulability words in the functionality group. We explain this surprising interaction between manipulability and memory as being mediated by automatic vs. controlled motor-related cognition. Copyright © 2012 Elsevier Inc. All rights reserved.

Age-related shifts in hemispheric dominance for syntactic processing.

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Leckey, Michelle; Federmeier, Kara D

2017-12-01

Recent ERP data from young adults have revealed that simple syntactic anomalies elicit different patterns of lateralization in right-handed participants depending upon their familial sinistrality profile (whether or not they have left-handed biological relatives). Right-handed participants who do not have left-handed relatives showed a strongly lateralized response pattern, with P600 responses following left-hemisphere-biased presentations and N400 responses following right-hemisphere-biased presentations. Given that the literature on aging has documented a tendency to change across adulthood from asymmetry of function to a more bilateral pattern, we tested the stability of this asymmetric response to syntactic violations by recording ERPs as 24 older adults (age 60+) with no history of familial sinistrality made grammaticality judgments on simple two-word phrases. Results showed that the asymmetric pattern observed in right-handed adults without familial sinistrality indeed changes with age, such that P600 responses come to be elicited not only with left-hemisphere-biased but also with right-hemisphere-biased presentations in older adults. These findings suggest that, as with many other cognitive functions, syntactic processing becomes more bilateral with age. © 2017 Society for Psychophysiological Research.

The principles of ultrasound and its application in freezing related processes of food materials: A review.

Science.gov (United States)

Cheng, Xinfeng; Zhang, Min; Xu, Baoguo; Adhikari, Benu; Sun, Jincai

2015-11-01

Ultrasonic processing is a novel and promising technology in food industry. The propagation of ultrasound in a medium generates various physical and chemical effects and these effects have been harnessed to improve the efficiency of various food processing operations. Ultrasound has also been used in food quality control as diagnostic technology. This article provides an overview of recent developments related to the application of ultrasound in low temperature and closely related processes such as freezing, thawing, freeze concentration and freeze drying. The applications of high intensity ultrasound to improve the efficiency of freezing process, to control the size and size distribution of ice crystals and to improve the quality of frozen foods have been discussed in considerable detail. The use of low intensity ultrasound in monitoring the ice content and to monitor the progress of freezing process has also been highlighted. Copyright © 2015 Elsevier B.V. All rights reserved.

MEG event-related desynchronization and synchronization deficits during basic somatosensory processing in individuals with ADHD

Directory of Open Access Journals (Sweden)

Wang Frank

2008-02-01

Full Text Available Abstract Background Attention-Deficit/Hyperactivity Disorder (ADHD is a prevalent, complex disorder which is characterized by symptoms of inattention, hyperactivity, and impulsivity. Convergent evidence from neurobiological studies of ADHD identifies dysfunction in fronto-striatal-cerebellar circuitry as the source of behavioural deficits. Recent studies have shown that regions governing basic sensory processing, such as the somatosensory cortex, show abnormalities in those with ADHD suggesting that these processes may also be compromised. Methods We used event-related magnetoencephalography (MEG to examine patterns of cortical rhythms in the primary (SI and secondary (SII somatosensory cortices in response to median nerve stimulation, in 9 adults with ADHD and 10 healthy controls. Stimuli were brief (0.2 ms non-painful electrical pulses presented to the median nerve in two counterbalanced conditions: unpredictable and predictable stimulus presentation. We measured changes in strength, synchronicity, and frequency of cortical rhythms. Results Healthy comparison group showed strong event-related desynchrony and synchrony in SI and SII. By contrast, those with ADHD showed significantly weaker event-related desynchrony and event-related synchrony in the alpha (8–12 Hz and beta (15–30 Hz bands, respectively. This was most striking during random presentation of median nerve stimulation. Adults with ADHD showed significantly shorter duration of beta rebound in both SI and SII except for when the onset of the stimulus event could be predicted. In this case, the rhythmicity of SI (but not SII in the ADHD group did not differ from that of controls. Conclusion Our findings suggest that somatosensory processing is altered in individuals with ADHD. MEG constitutes a promising approach to profiling patterns of neural activity during the processing of sensory input (e.g., detection of a tactile stimulus, stimulus predictability and facilitating our

Statistical relation between particle contaminations in ultra pure water and defects generated by process tools

NARCIS (Netherlands)

Wali, F.; Knotter, D. Martin; Wortelboer, Ronald; Mud, Auke

2007-01-01

Ultra pure water supplied inside the Fab is used in different tools at different stages of processing. Data of the particles measured in ultra pure water was compared with the defect density on wafers processed on these tools and a statistical relation is found Keywords— Yield, defect density,

Encoding-related brain activity during deep processing of verbal materials: a PET study.

Science.gov (United States)

Fujii, Toshikatsu; Okuda, Jiro; Tsukiura, Takashi; Ohtake, Hiroya; Suzuki, Maki; Kawashima, Ryuta; Itoh, Masatoshi; Fukuda, Hiroshi; Yamadori, Atsushi

2002-12-01

The recent advent of neuroimaging techniques provides an opportunity to examine brain regions related to a specific memory process such as episodic memory encoding. There is, however, a possibility that areas active during an assumed episodic memory encoding task, compared with a control task, involve not only areas directly relevant to episodic memory encoding processes but also areas associated with other cognitive processes for on-line information. We used positron emission tomography (PET) to differentiate these two kinds of regions. Normal volunteers were engaged in deep (semantic) or shallow (phonological) processing of new or repeated words during PET. Results showed that deep processing, compared with shallow processing, resulted in significantly better recognition performance and that this effect was associated with activation of various brain areas. Further analyses revealed that there were regions directly relevant to episodic memory encoding in the anterior part of the parahippocampal gyrus, inferior frontal gyrus, supramarginal gyrus, anterior cingulate gyrus, and medial frontal lobe in the left hemisphere. Our results demonstrated that several regions, including the medial temporal lobe, play a role in episodic memory encoding.

A relation between non-Markov and Markov processes

International Nuclear Information System (INIS)

Hara, H.

1980-01-01

With the aid of a transformation technique, it is shown that some memory effects in the non-Markov processes can be eliminated. In other words, some non-Markov processes are rewritten in a form obtained by the random walk process; the Markov process. To this end, two model processes which have some memory or correlation in the random walk process are introduced. An explanation of the memory in the processes is given. (orig.)

Jahn-Teller effect fundamentals and implications for physics and chemistry

CERN Document Server

Koppel, Horst; Barentzen, Heinz

2009-01-01

The Jahn-Teller effect continues to be a paradigm for structural instabilities and dynamical processes in molecules and in the condensed phase. While the basic theorem, first published in 1937, had to await experimental verification for 15 years, the intervening years have seen rapid development, initially in the theoretical arena, followed increasingly by experimental work on molecules and crystals. Among the many important developments in the field we mention cooperative phenomena in crystals, the general importance of pseudo-Jahn-Teller couplings for symmetry-lowering phenomena in molecular systems, nonadiabatic processes at conical intersections of potential energy surfaces and extensions of the basic theory in relation to the discovery of fullerenes and other icosahedral systems. The aim of the present volume is to provide a survey of the state-of-the art in Jahn-Teller interactions at the interface of quantum chemistry and condensed matter physics.

Relations between scripted online peer feedback processes and quality of written argumentative essay

NARCIS (Netherlands)

Noroozi, Omid; Biemans, Harm; Mulder, Martin

2016-01-01

Teachers often complain about the quality of students' written essays in higher education. This study explores the relations between scripted online peer feedback processes and quality of written argumentative essay as they occur in an authentic learning situation with direct practical relevance.

Working memory processes show different degrees of lateralization : Evidence from event-related potentials

NARCIS (Netherlands)

Talsma, D; Wijers, A.A.; Klaver, P; Mulder, G.

This study aimed to identify different processes in working memory, using event-related potentials (ERPs) and response times. Abstract polygons were presented for memorization and subsequent recall in a delayed matching-to-sample paradigm. Two polygons were presented bilaterally for memorization and

Equilibrium relations and bipolar cognitive mapping for online analytical processing with applications in international relations and strategic decision support.

Science.gov (United States)

Zhang, Wen-Ran

2003-01-01

Bipolar logic, bipolar sets, and equilibrium relations are proposed for bipolar cognitive mapping and visualization in online analytical processing (OLAP) and online analytical mining (OLAM). As cognitive models, cognitive maps (CMs) hold great potential for clustering and visualization. Due to the lack of a formal mathematical basis, however, CM-based OLAP and OLAM have not gained popularity. Compared with existing approaches, bipolar cognitive mapping has a number of advantages. First, bipolar CMs are formal logical models as well as cognitive models. Second, equilibrium relations (with polarized reflexivity, symmetry, and transitivity), as bipolar generalizations and fusions of equivalence relations, provide a theoretical basis for bipolar visualization and coordination. Third, an equilibrium relation or CM induces bipolar partitions that distinguish disjoint coalition subsets not involved in any conflict, disjoint coalition subsets involved in a conflict, disjoint conflict subsets, and disjoint harmony subsets. Finally, equilibrium energy analysis leads to harmony and stability measures for strategic decision and multiagent coordination. Thus, this work bridges a gap for CM-based clustering and visualization in OLAP and OLAM. Basic ideas are illustrated with example CMs in international relations.

Mode Specific Electronic Friction in Dissociative Chemisorption on Metal Surfaces: H2 on Ag(111)

Science.gov (United States)

Maurer, Reinhard J.; Jiang, Bin; Guo, Hua; Tully, John C.

2017-06-01

Electronic friction and the ensuing nonadiabatic energy loss play an important role in chemical reaction dynamics at metal surfaces. Using molecular dynamics with electronic friction evaluated on the fly from density functional theory, we find strong mode dependence and a dominance of nonadiabatic energy loss along the bond stretch coordinate for scattering and dissociative chemisorption of H2 on the Ag(111) surface. Exemplary trajectories with varying initial conditions indicate that this mode specificity translates into modulated energy loss during a dissociative chemisorption event. Despite minor nonadiabatic energy loss of about 5%, the directionality of friction forces induces dynamical steering that affects individual reaction outcomes, specifically for low-incidence energies and vibrationally excited molecules. Mode-specific friction induces enhanced loss of rovibrational rather than translational energy and will be most visible in its effect on final energy distributions in molecular scattering experiments.

Monitoring conical intersections in the ring opening of furan by attosecond stimulated X-ray Raman spectroscopy

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Weijie Hua

2016-03-01

Full Text Available Attosecond X-ray pulses are short enough to capture snapshots of molecules undergoing nonadiabatic electron and nuclear dynamics at conical intersections (CoIns. We show that a stimulated Raman probe induced by a combination of an attosecond and a femtosecond pulse has a unique temporal and spectral resolution for probing the nonadiabatic dynamics and detecting the ultrafast (∼4.5 fs passage through a CoIn. This is demonstrated by a multiconfigurational self-consistent-field study of the dynamics and spectroscopy of the furan ring-opening reaction. Trajectories generated by surface hopping simulations were used to predict Attosecond Stimulated X-ray Raman Spectroscopy signals at reactant and product structures as well as representative snapshots along the conical intersection seam. The signals are highly sensitive to the changes in nonadiabatically coupled electronic structure and geometry.

Aboveground and belowground arthropods experience different relative influences of stochastic versus deterministic community assembly processes following disturbance

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Scott Ferrenberg

2016-10-01

Full Text Available Background Understanding patterns of biodiversity is a longstanding challenge in ecology. Similar to other biotic groups, arthropod community structure can be shaped by deterministic and stochastic processes, with limited understanding of what moderates the relative influence of these processes. Disturbances have been noted to alter the relative influence of deterministic and stochastic processes on community assembly in various study systems, implicating ecological disturbances as a potential moderator of these forces. Methods Using a disturbance gradient along a 5-year chronosequence of insect-induced tree mortality in a subalpine forest of the southern Rocky Mountains, Colorado, USA, we examined changes in community structure and relative influences of deterministic and stochastic processes in the assembly of aboveground (surface and litter-active species and belowground (species active in organic and mineral soil layers arthropod communities. Arthropods were sampled for all years of the chronosequence via pitfall traps (aboveground community and modified Winkler funnels (belowground community and sorted to morphospecies. Community structure of both communities were assessed via comparisons of morphospecies abundance, diversity, and composition. Assembly processes were inferred from a mixture of linear models and matrix correlations testing for community associations with environmental properties, and from null-deviation models comparing observed vs. expected levels of species turnover (Beta diversity among samples. Results Tree mortality altered community structure in both aboveground and belowground arthropod communities, but null models suggested that aboveground communities experienced greater relative influences of deterministic processes, while the relative influence of stochastic processes increased for belowground communities. Additionally, Mantel tests and linear regression models revealed significant associations between the

Aboveground and belowground arthropods experience different relative influences of stochastic versus deterministic community assembly processes following disturbance

Science.gov (United States)

Martinez, Alexander S.; Faist, Akasha M.

2016-01-01

Background Understanding patterns of biodiversity is a longstanding challenge in ecology. Similar to other biotic groups, arthropod community structure can be shaped by deterministic and stochastic processes, with limited understanding of what moderates the relative influence of these processes. Disturbances have been noted to alter the relative influence of deterministic and stochastic processes on community assembly in various study systems, implicating ecological disturbances as a potential moderator of these forces. Methods Using a disturbance gradient along a 5-year chronosequence of insect-induced tree mortality in a subalpine forest of the southern Rocky Mountains, Colorado, USA, we examined changes in community structure and relative influences of deterministic and stochastic processes in the assembly of aboveground (surface and litter-active species) and belowground (species active in organic and mineral soil layers) arthropod communities. Arthropods were sampled for all years of the chronosequence via pitfall traps (aboveground community) and modified Winkler funnels (belowground community) and sorted to morphospecies. Community structure of both communities were assessed via comparisons of morphospecies abundance, diversity, and composition. Assembly processes were inferred from a mixture of linear models and matrix correlations testing for community associations with environmental properties, and from null-deviation models comparing observed vs. expected levels of species turnover (Beta diversity) among samples. Results Tree mortality altered community structure in both aboveground and belowground arthropod communities, but null models suggested that aboveground communities experienced greater relative influences of deterministic processes, while the relative influence of stochastic processes increased for belowground communities. Additionally, Mantel tests and linear regression models revealed significant associations between the aboveground arthropod

Processing of word stress related acoustic information: A multi-feature MMN study.

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Honbolygó, Ferenc; Kolozsvári, Orsolya; Csépe, Valéria

2017-08-01

In the present study, we investigated the processing of word stress related acoustic features in a word context. In a passive oddball multi-feature MMN experiment, we presented a disyllabic pseudo-word with two acoustically similar syllables as standard stimulus, and five contrasting deviants that differed from the standard in that they were either stressed on the first syllable or contained a vowel change. Stress was realized by an increase of f0, intensity, vowel duration or consonant duration. The vowel change was used to investigate if phonemic and prosodic changes elicit different MMN components. As a control condition, we presented non-speech counterparts of the speech stimuli. Results showed all but one feature (non-speech intensity deviant) eliciting the MMN component, which was larger for speech compared to non-speech stimuli. Two other components showed stimulus related effects: the N350 and the LDN (Late Discriminative Negativity). The N350 appeared to the vowel duration and consonant duration deviants, specifically to features related to the temporal characteristics of stimuli, while the LDN was present for all features, and it was larger for speech than for non-speech stimuli. We also found that the f0 and consonant duration features elicited a larger MMN than other features. These results suggest that stress as a phonological feature is processed based on long-term representations, and listeners show a specific sensitivity to segmental and suprasegmental cues signaling the prosodic boundaries of words. These findings support a two-stage model in the perception of stress and phoneme related acoustical information. Copyright © 2017 Elsevier B.V. All rights reserved.

Facial Speech Gestures: The Relation between Visual Speech Processing, Phonological Awareness, and Developmental Dyslexia in 10-Year-Olds

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Schaadt, Gesa; Männel, Claudia; van der Meer, Elke; Pannekamp, Ann; Friederici, Angela D.

2016-01-01

Successful communication in everyday life crucially involves the processing of auditory and visual components of speech. Viewing our interlocutor and processing visual components of speech facilitates speech processing by triggering auditory processing. Auditory phoneme processing, analyzed by event-related brain potentials (ERP), has been shown…

Formation of helical electron beams by electrostatic pumping

International Nuclear Information System (INIS)

Barroso, J.J.; Spassovsky, L.P.; Stellati, C.

1993-01-01

A non-adiabatic gun for a 35 GHz, 100 kw gyrotron is presented. A 50 kV, 10 A laminar helical electron beam has been achieved with a perpendicular to parallel velocity ratio of 1.9. A non-adiabatic change of the pumping electric field is used to impart rotational velocity to the beam particles which are extracted at the cathode surface in a direction parallel to the guiding magnetic field. (author)

Time-resolved photoelectron spectroscopy and ab initio multiple spawning studies of hexamethylcyclopentadiene

DEFF Research Database (Denmark)

Wolf, T. J. A.; Kuhlman, Thomas Scheby; Schalk, O.

2014-01-01

Time-resolved photoelectron spectroscopy and ab initio multiple spawning were applied to the ultrafast non-adiabatic dynamics of hexamethylcyclopentadiene. The high level of agreement between experiment and theory associates wavepacket motion with a distinct degree of freedom.......Time-resolved photoelectron spectroscopy and ab initio multiple spawning were applied to the ultrafast non-adiabatic dynamics of hexamethylcyclopentadiene. The high level of agreement between experiment and theory associates wavepacket motion with a distinct degree of freedom....

Communicative processes and decision-making in relation to prostate cancer patients

DEFF Research Database (Denmark)

Løwe Netsey-Afedo, Mette Margrethe; Birkelund, Regner

BACKGROUND: There are many benefits of involving patients in decision-making, including increased patient safety and improved health. Many patients with prostate cancer wish to be involved when making decisions in the course of their treatment. However, studies show that Patient Involvement and SDM...... of treatment, it is essential to involve patients' preferences, needs and desires when making decisions during the course of their disease. Furthermore, it is important that patients are adequately informed about treatment, side effects, and other specific issues important for the individual patient. The aim...... of this project is to examine the processes of communication between prostate cancer patients and health professionals related to decision-making in the course of the patient’s treatment. Organizational possibilities and constraints related to the involvement will also be examined. METHODS: Data will be collected...

Disformal transformation of cosmological perturbations

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Masato Minamitsuji

2014-10-01

Full Text Available We investigate the gauge-invariant cosmological perturbations in the gravity and matter frames in the general scalar–tensor theory where two frames are related by the disformal transformation. The gravity and matter frames are the extensions of the Einstein and Jordan frames in the scalar–tensor theory where two frames are related by the conformal transformation, respectively. First, it is shown that the curvature perturbation in the comoving gauge to the scalar field is disformally invariant as well as conformally invariant, which gives the predictions from the cosmological model where the scalar field is responsible both for inflation and cosmological perturbations. Second, in case that the disformally coupled matter sector also contributes to curvature perturbations, we derive the evolution equations of the curvature perturbation in the uniform matter energy density gauge from the energy (nonconservation in the matter sector, which are independent of the choice of the gravity sector. While in the matter frame the curvature perturbation in the uniform matter energy density gauge is conserved on superhorizon scales for the vanishing nonadiabatic pressure, in the gravity frame it is not conserved even if the nonadiabatic pressure vanishes. The formula relating two frames gives the amplitude of the curvature perturbation in the matter frame, once it is evaluated in the gravity frame.

Disformal transformation of cosmological perturbations

International Nuclear Information System (INIS)

Minamitsuji, Masato

2014-01-01

We investigate the gauge-invariant cosmological perturbations in the gravity and matter frames in the general scalar–tensor theory where two frames are related by the disformal transformation. The gravity and matter frames are the extensions of the Einstein and Jordan frames in the scalar–tensor theory where two frames are related by the conformal transformation, respectively. First, it is shown that the curvature perturbation in the comoving gauge to the scalar field is disformally invariant as well as conformally invariant, which gives the predictions from the cosmological model where the scalar field is responsible both for inflation and cosmological perturbations. Second, in case that the disformally coupled matter sector also contributes to curvature perturbations, we derive the evolution equations of the curvature perturbation in the uniform matter energy density gauge from the energy (non)conservation in the matter sector, which are independent of the choice of the gravity sector. While in the matter frame the curvature perturbation in the uniform matter energy density gauge is conserved on superhorizon scales for the vanishing nonadiabatic pressure, in the gravity frame it is not conserved even if the nonadiabatic pressure vanishes. The formula relating two frames gives the amplitude of the curvature perturbation in the matter frame, once it is evaluated in the gravity frame

Factors related to the design and implementation of an 'design for environment' process

DEFF Research Database (Denmark)

Skelton, Kristen; Knitl, Teresa

2013-01-01

In the last two decades, Siemens AG has systematically built up the topic of environmental protection within its core functions. The company is currently expanding its focus by including additional product and supply related environmental activities to enable strategic and inclusive decisions. Most...... recently, the Energy Sector of Siemens AG developed a Design for Environment (DfE) process based on ISO/TR 14062 to integrate environmental issues into product design and development. This paper briefly presents the DfE process and the feedback that was gathered from engineers as input to improve...

Hemispheric lateralization in top-down attention during spatial relation processing: a Granger causal model approach.

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Falasca, N W; D'Ascenzo, S; Di Domenico, A; Onofrj, M; Tommasi, L; Laeng, B; Franciotti, R

2015-04-01

Magnetoencephalography was recorded during a matching-to-sample plus cueing paradigm, in which participants judged the occurrence of changes in either categorical (CAT) or coordinate (COO) spatial relations. Previously, parietal and frontal lobes were identified as key areas in processing spatial relations and it was shown that each hemisphere was differently involved and modulated by the scope of the attention window (e.g. a large and small cue). In this study, Granger analysis highlighted the patterns of causality among involved brain areas--the direction of information transfer ran from the frontal to the visual cortex in the right hemisphere, whereas it ran in the opposite direction in the left side. Thus, the right frontal area seems to exert top-down influence, supporting the idea that, in this task, top-down signals are selectively related to the right side. Additionally, for CAT change preceded by a small cue, the right frontal gyrus was not involved in the information transfer, indicating a selective specialization of the left hemisphere for this condition. The present findings strengthen the conclusion of the presence of a remarkable hemispheric specialization for spatial relation processing and illustrate the complex interactions between the lateralized parts of the neural network. Moreover, they illustrate how focusing attention over large or small regions of the visual field engages these lateralized networks differently, particularly in the frontal regions of each hemisphere, consistent with the theory that spatial relation judgements require a fronto-parietal network in the left hemisphere for categorical relations and on the right hemisphere for coordinate spatial processing. © 2015 Federation of European Neuroscience Societies and John Wiley & Sons Ltd.

Effects of a process-based cognitive training intervention for patients with stress-related exhaustion.

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Gavelin, Hanna Malmberg; Boraxbekk, Carl-Johan; Stenlund, Therese; Järvholm, Lisbeth Slunga; Neely, Anna Stigsdotter

2015-01-01

Stress-related exhaustion has been linked to a pattern of selective cognitive impairments, mainly affecting executive functioning, attention and episodic memory. Little is known about potential treatments of these cognitive deficits. The purpose of this study was to evaluate the effects of a process-based cognitive training intervention, designed to target the specific cognitive impairments associated with stress-related exhaustion. To this end, patients diagnosed with exhaustion disorder (ED) were randomized to either a multimodal stress rehabilitation program with the addition of a process-based cognitive training intervention (training group, n = 27) or a treatment-as-usual control condition, consisting of multimodal stress rehabilitation with no additional training (control group, n = 32). Treatment effects were evaluated through an extensive cognitive test battery, assessing both near and far transfer effects, as well as self-report forms regarding subjective cognitive complaints and burnout levels. Results showed pronounced training-related improvements on the criterion updating task (p effects to updating (p = 0.01) and episodic memory (p = 0.04). Also, the trained group reported less subjective memory complaints (p = 0.02) and levels of burnout decreased for both groups, but more so for the trained group (p = 0.04), following the intervention. These findings suggest that process-based cognitive training may be a viable method to address the cognitive impairments associated with ED.

Electron Drift Speed And Current-Induced Drive Torques On A Domain Wall

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Berger, Luc

2009-03-01

It has become fashionable to describe [1] current-induced torques on a DW in terms of an electron drift speed u = - P*j*muB/e*M where muB is the Bohr magneton and M the saturation magnetization. While appropriate for adiabatic torques, this quantity u is misleading and not the best choice in the case of non-adiabatic torques. For example, it leads [2] to beta not equal to alpha, where beta represents the intensity of the non-adiabatic torque, and alpha is the damping parameter. By writing equations of motion for conduction- electron spins in a moving frame where the electron gas is at rest, we find [3] a direct relation between damping and non- adiabatic torques. The correct electron drift speed turns out to be the speed of the frame, and is v = P*j/(n*q) where n and q are the carrier density and charge. It is related to the ordinary Hall constant R0 by v P*R0*j. After substituting v for u in the expression of the non-adiabatic torque, we find that beta = alpha holds now. Because v is larger than u in Permalloy, it can explain better the large current-induced DW speeds found [4] experimentally. In materials where R0> 0 and the carriers are dominantly hole-like, v and u have opposite signs, leading to different predictions for the sense of DW motion. We discuss examples of such materials. 1. G. Tatara and H. Kohno, Phys. Rev. Lett. 92, 086601 (2004). 2. H. Kohno et al., J. Phys. Soc. Japan, 75, 113706 (2006). 3. L. Berger, Phys. Rev. B 75, 174401 (2007). 4. M. Hayashi et al., Phys. Rev. Lett. 98, 037204 (2007).

Analysis of social relations among organizational units derived from process models and redesign of organization structure

NARCIS (Netherlands)

Choi, I.; Song, M.S.; Kim, K.M.; Lee, Y-H.

2007-01-01

Despite surging interests in analyzing business processes, there are few scientific approaches to analysis and redesign of organizational structures which can greatly affect the performance of business processes. This paper presents a method for deriving and analyzing organizational relations from

Early referential context effects in sentence processing: Evidence from event-related brain potentials

NARCIS (Netherlands)

Berkum, J.J.A. van; Brown, C.M.; Hagoort, P.

1999-01-01

An event-related brain potentials experiment was carried out to examine the interplay of referential and structural factors during sentence processing in discourse. Subjects read (Dutch) sentences beginning like “David told the girl that … ” in short story contexts that had introduced either one or

Differences in Processing of Taxonomic and Sequential Relations in Semantic Memory: An fMRI Investigation

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Kuchinke, Lars; van der Meer, Elke; Krueger, Frank

2009-01-01

Conceptual knowledge of our world is represented in semantic memory in terms of concepts and semantic relations between concepts. We used functional magnetic resonance imaging (fMRI) to examine the cortical regions underlying the processing of sequential and taxonomic relations. Participants were presented verbal cues and performed three tasks:…

Role of medial premotor areas in action language processing in relation to motor skills.

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Courson, Melody; Macoir, Joël; Tremblay, Pascale

2017-10-01

The literature reports that the supplementary motor area (SMA) and pre-supplementary motor area (pre-SMA) are involved in motor planning and execution, and in motor-related cognitive functions such as motor imagery. However, their specific role in action language processing remains unclear. In the present study, we investigated the impact of repetitive transcranial magnetic stimulation (rTMS) over SMA and pre-SMA during an action semantic analogy task (SAT) in relation with fine motor skills (i.e., manual dexterity) and motor imagery abilities in healthy non-expert adults. The impact of rTMS over SMA (but not pre-SMA) on reaction times (RT) during SAT was correlated with manual dexterity. Specifically, results show that rTMS over SMA modulated RT for those with lower dexterity skills. Our results therefore demonstrate a causal involvement of SMA in action language processing, as well as the existence of inter-individual differences in this involvement. We discuss these findings in light of neurolinguistic theories of language processing. Copyright © 2017 Elsevier Ltd. All rights reserved.

Aberrant Functional Connectivity of the Amygdala Complexes in PTSD during Conscious and Subconscious Processing of Trauma-Related Stimuli.

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Daniela Rabellino

Full Text Available Post-traumatic stress disorder (PTSD is characterized by altered functional connectivity of the amygdala complexes at rest. However, amygdala complex connectivity during conscious and subconscious threat processing remains to be elucidated. Here, we investigate specific connectivity of the centromedial amygdala (CMA and basolateral amygdala (BLA during conscious and subconscious processing of trauma-related words among individuals with PTSD (n = 26 as compared to non-trauma-exposed controls (n = 20. Psycho-physiological interaction analyses were performed using the right and left amygdala complexes as regions of interest during conscious and subconscious trauma word processing. These analyses revealed a differential, context-dependent responses by each amygdala seed during trauma processing in PTSD. Specifically, relative to controls, during subconscious processing, individuals with PTSD demonstrated increased connectivity of the CMA with the superior frontal gyrus, accompanied by a pattern of decreased connectivity between the BLA and the superior colliculus. During conscious processing, relative to controls, individuals with PTSD showed increased connectivity between the CMA and the pulvinar. These findings demonstrate alterations in amygdala subregion functional connectivity in PTSD and highlight the disruption of the innate alarm network during both conscious and subconscious trauma processing in this disorder.

The Processing of Causal and Hierarchical Relations in Semantic Memory as Revealed by N400 and Frontal Negativity.

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Xiuling Liang

Full Text Available Most current studies investigating semantic memory have focused on associative (ring-emerald or taxonomic relations (bird-sparrow. Little is known about the question of how causal relations (virus-epidemic are stored and accessed in semantic memory. The goal of this study was to examine the processing of causally related, general associatively related and hierarchically related word pairs when participants were required to evaluate whether pairs of words were related in any way. The ERP data showed that the N400 amplitude (200-500 ms elicited by unrelated related words was more negative than all related words. Furthermore, the late frontal distributed negativity (500-700 ms elicited by causally related words was smaller than hierarchically related words, but not for general associated words. These results suggested the processing of causal relations and hierarchical relations in semantic memory recruited different degrees of cognitive resources, especially for role binding.

Lexical ambiguity resolution during sentence processing in Parkinson's disease: An event-related potential study.

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Anthony J Angwin

Full Text Available Event-related potentials (ERPs were recorded to investigate lexical ambiguity resolution during sentence processing in 16 people with Parkinson's disease (PD and 16 healthy controls. Sentences were presented word-by-word on computer screen, and participants were required to decide if a subsequent target word was related to the meaning of the sentence. The task consisted of related, unrelated and ambiguous trials. For the ambiguous trials, the sentence ended with an ambiguous word and the target was related to one of the meanings of that word, but not the one captured by the sentence context (e.g., 'He dug with the spade', Target 'ACE'. Both groups demonstrated slower reaction times and lower accuracy for the ambiguous condition relative to the unrelated condition, however accuracy was impacted by the ambiguous condition to a larger extent in the PD group. These results suggested that PD patients experience increased difficulties with contextual ambiguity resolution. The ERP results did not reflect increased ambiguity resolution difficulties in PD, as a similar N400 effect was evident for the unrelated and ambiguous condition in both groups. However, the magnitude of the N400 for these conditions was correlated with a measure of inhibition in the PD group, but not the control group. The ERP results suggest that semantic processing may be more compromised in PD patients with increased response inhibition deficits.

An Event-Related Potential Study on the Effects of Cannabis on Emotion Processing

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Troup, Lucy J.; Bastidas, Stephanie; Nguyen, Maia T.; Andrzejewski, Jeremy A.; Bowers, Matthew; Nomi, Jason S.

2016-01-01

The effect of cannabis on emotional processing was investigated using event-related potential paradigms (ERPs). ERPs associated with emotional processing of cannabis users, and non-using controls, were recorded and compared during an implicit and explicit emotional expression recognition and empathy task. Comparisons in P3 component mean amplitudes were made between cannabis users and controls. Results showed a significant decrease in the P3 amplitude in cannabis users compared to controls. Specifically, cannabis users showed reduced P3 amplitudes for implicit compared to explicit processing over centro-parietal sites which reversed, and was enhanced, at fronto-central sites. Cannabis users also showed a decreased P3 to happy faces, with an increase to angry faces, compared to controls. These effects appear to increase with those participants that self-reported the highest levels of cannabis consumption. Those cannabis users with the greatest consumption rates showed the largest P3 deficits for explicit processing and negative emotions. These data suggest that there is a complex relationship between cannabis consumption and emotion processing that appears to be modulated by attention. PMID:26926868

The Impacts of Language Background and Language-Related Disorders in Auditory Processing Assessment

Science.gov (United States)

Loo, Jenny Hooi Yin; Bamiou, Doris-Eva; Rosen, Stuart

2013-01-01

Purpose: To examine the impact of language background and language-related disorders (LRDs--dyslexia and/or language impairment) on performance in English speech and nonspeech tests of auditory processing (AP) commonly used in the clinic. Method: A clinical database concerning 133 multilingual children (mostly with English as an additional…

School Psychology as a Relational Enterprise: The Role and Process of Qualitative Methodology

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Newman, Daniel S.; Clare, Mary M.

2016-01-01

The purpose of this article is to explore the application of qualitative research to establishing a more complete understanding of relational processes inherent in school psychology practice. We identify the building blocks of rigorous qualitative research design through a conceptual overview of qualitative paradigms, methodologies, methods (i.e.,…

Process Mediates Structure: The Relation between Preschool Teacher Education and Preschool Teachers' Knowledge

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Blömeke, Sigrid; Jenßen, Lars; Grassmann, Marianne; Dunekacke, Simone; Wedekind, Hartmut

2017-01-01

Data about processes and outcomes of preschool teacher education is scarce. This paper examines the opportunities to learn (OTL) of prospective preschool teachers (N = 1,851) at different types and stages of preschool teacher education and their relation to general pedagogical knowledge (GPK), mathematics pedagogical content knowledge (MPCK), and…

Performance processes within affect-related performance zones: a multi-modal investigation of golf performance.

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van der Lei, Harry; Tenenbaum, Gershon

2012-12-01

Individual affect-related performance zones (IAPZs) method utilizing Kamata et al. (J Sport Exerc Psychol 24:189-208, 2002) probabilistic model of determining the individual zone of optimal functioning was utilized as idiosyncratic affective patterns during golf performance. To do so, three male golfers of a varsity golf team were observed during three rounds of golf competition. The investigation implemented a multi-modal assessment approach in which the probabilistic relationship between affective states and both, performance process and performance outcome, measures were determined. More specifically, introspective (i.e., verbal reports) and objective (heart rate and respiration rate) measures of arousal were incorporated to examine the relationships between arousal states and both, process components (i.e., routine consistency, timing), and outcome scores related to golf performance. Results revealed distinguishable and idiosyncratic IAPZs associated with physiological and introspective measures for each golfer. The associations between the IAPZs and decision-making or swing/stroke execution were strong and unique for each golfer. Results are elaborated using cognitive and affect-related concepts, and applications for practitioners are provided.

Campylobacter spp. contamination of chicken carcasses during processing in relation to flock colonisation.

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Allen, V M; Bull, S A; Corry, J E L; Domingue, G; Jørgensen, F; Frost, J A; Whyte, R; Gonzalez, A; Elviss, N; Humphrey, T J

2007-01-01

The presence and numbers of campylobacters on chicken carcasses from 26 slaughter groups, originating from 22 single-house flocks and processed in four UK plants, were studied in relation to the level of flock colonisation determined by examining the caecal contents of at least ten birds per group. The prevalence of campylobacters on carcasses from five campylobacter-negative flocks processed just after other negative flocks was low (8.0 log(10) cfu) than carcasses originating from low prevalence flocks (average of 2.3 log(10) cfu; range: defeathering and evisceration areas but not in the chillers. This was the case even when campylobacters were not isolated from the target flock. Campylobacters on carcasses from two partly colonised flocks were either the same subtype, as determined by speciation, Multi-Locus Sequence Typing (MLST) and flaA Restricted Fragment Length Polymorphism (RFLP) typing, as those in the fully colonised flocks processed previously, although not necessarily the most prevalent ones; or were the same subtypes as those found in the caeca of the flock itself. The prevalences of the different campylobacter subtypes found on carcasses from two fully colonised flocks did not closely reflect those found in the caeca. MLST combined with flaA RFLP provided a good method for ascertaining the relatedness of strains isolated from carcasses and caecal contents. This study showed that carcass contamination is related to the within-flock prevalence of campylobacter colonisation, but that contamination from previously processed flocks was also significant, especially on carcasses from low prevalence flocks. Forced dry air cooling of carcasses reduced contamination levels.

The relation between cognitive and metacognitive strategic processing during a science simulation.

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Dinsmore, Daniel L; Zoellner, Brian P

2018-03-01

This investigation was designed to uncover the relations between students' cognitive and metacognitive strategies used during a complex climate simulation. While cognitive strategy use during science inquiry has been studied, the factors related to this strategy use, such as concurrent metacognition, prior knowledge, and prior interest, have not been investigated in a multidimensional fashion. This study addressed current issues in strategy research by examining not only how metacognitive, surface-level, and deep-level strategies influence performance, but also how these strategies related to each other during a contextually relevant science simulation. The sample for this study consisted of 70 undergraduates from a mid-sized Southeastern university in the United States. These participants were recruited from both physical and life science (e.g., biology) and education majors to obtain a sample with variance in terms of their prior knowledge, interest, and strategy use. Participants completed measures of prior knowledge and interest about global climate change. Then, they were asked to engage in an online climate simulator for up to 30 min while thinking aloud. Finally, participants were asked to answer three outcome questions about global climate change. Results indicated a poor fit for the statistical model of the frequency and level of processing predicting performance. However, a statistical model that independently examined the influence of metacognitive monitoring and control of cognitive strategies showed a very strong relation between the metacognitive and cognitive strategies. Finally, smallest space analysis results provided evidence that strategy use may be better captured in a multidimensional fashion, particularly with attention paid towards the combination of strategies employed. Conclusions drawn from the evidence point to the need for more dynamic, multidimensional models of strategic processing that account for the patterns of optimal and non

Higher Language Ability is Related to Angular Gyrus Activation Increase During Semantic Processing, Independent of Sentence Incongruency

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Van Ettinger-Veenstra, Helene; McAllister, Anita; Lundberg, Peter; Karlsson, Thomas; Engström, Maria

2016-01-01

This study investigates the relation between individual language ability and neural semantic processing abilities. Our aim was to explore whether high-level language ability would correlate to decreased activation in language-specific regions or rather increased activation in supporting language regions during processing of sentences. Moreover, we were interested if observed neural activation patterns are modulated by semantic incongruency similarly to previously observed changes upon syntactic congruency modulation. We investigated 27 healthy adults with a sentence reading task—which tapped language comprehension and inference, and modulated sentence congruency—employing functional magnetic resonance imaging (fMRI). We assessed the relation between neural activation, congruency modulation, and test performance on a high-level language ability assessment with multiple regression analysis. Our results showed increased activation in the left-hemispheric angular gyrus extending to the temporal lobe related to high language ability. This effect was independent of semantic congruency, and no significant relation between language ability and incongruency modulation was observed. Furthermore, there was a significant increase of activation in the inferior frontal gyrus (IFG) bilaterally when the sentences were incongruent, indicating that processing incongruent sentences was more demanding than processing congruent sentences and required increased activation in language regions. The correlation of high-level language ability with increased rather than decreased activation in the left angular gyrus, a region specific for language processing, is opposed to what the neural efficiency hypothesis would predict. We can conclude that no evidence is found for an interaction between semantic congruency related brain activation and high-level language performance, even though the semantic incongruent condition shows to be more demanding and evoking more neural activation. PMID

Higher language ability is related to angular gyrus activation increase during semantic processing, independent of sentence incongruency

Directory of Open Access Journals (Sweden)

Helene eVan Ettinger-Veenstra

2016-03-01

Full Text Available This study investigates the relation between individual language ability and neural semantic processing abilities. Our aim was to explore whether high-level language ability would correlate to decreased activation in language-specific regions or rather increased activation in supporting language regions during processing of sentences. Moreover, we were interested if observed neural activation patterns are modulated by semantic incongruency similarly to previously observed changes upon syntactic congruency modulation. We investigated 27 healthy adults with a sentence reading task - which tapped language comprehension and inference, and modulated sentence congruency - employing functional magnetic resonance imaging. We assessed the relation between neural activation, congruency modulation, and test performance on a high-level language ability assessment with multiple regression analysis. Our results showed increased activation in the left-hemispheric angular gyrus extending to the temporal lobe related to high language ability. This effect was independent of semantic congruency, and no significant relation between language ability and incongruency modulation was observed. Furthermore, a significant increase of activation in the inferior frontal gyrus bilaterally when the sentences were incongruent, indicating that processing incongruent sentences was more demanding than processing congruent sentences and required increased activation in language regions. The correlation of high-level language ability with increased rather than decreased activation in the left angular gyrus, a region specific for language processing is opposed to what the neural efficiency hypothesis would predict. We can conclude that there is no evidence found for an interaction between semantic congruency related brain activation and high-level language performance, even though the semantic incongruent condition shows to be more demanding and evoking more neural activation.

Mixing of ground-state rotational and gamma and beta vibrational bands in the region A>=228

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Mittal, R; Sahota, H S [Punjabi Univ., Patiala (India). Dept. of Physics

1983-06-21

The mixing of beta, gamma and ground-state bands has been investigated through the experimental determination of mixing parameters Zsub(..gamma..) and Zsub(..beta gamma..). These Zsub(..gamma..) values have been compared with the theoretical calculations of this parameter from the solutions of time-dependent HFB equations on the adiabatic and nonadiabatic assumptions. The experimental values are in better agreement with the results obtained under the nonadiabatic assumption, valid for small deviations from the spherical symmetry.

Transitionless driving on adiabatic search algorithm

Energy Technology Data Exchange (ETDEWEB)

Oh, Sangchul, E-mail: soh@qf.org.qa [Qatar Environment and Energy Research Institute, Qatar Foundation, Doha (Qatar); Kais, Sabre, E-mail: kais@purdue.edu [Qatar Environment and Energy Research Institute, Qatar Foundation, Doha (Qatar); Department of Chemistry, Department of Physics and Birck Nanotechnology Center, Purdue University, West Lafayette, Indiana 47907 (United States)

2014-12-14

We study quantum dynamics of the adiabatic search algorithm with the equivalent two-level system. Its adiabatic and non-adiabatic evolution is studied and visualized as trajectories of Bloch vectors on a Bloch sphere. We find the change in the non-adiabatic transition probability from exponential decay for the short running time to inverse-square decay in asymptotic running time. The scaling of the critical running time is expressed in terms of the Lambert W function. We derive the transitionless driving Hamiltonian for the adiabatic search algorithm, which makes a quantum state follow the adiabatic path. We demonstrate that a uniform transitionless driving Hamiltonian, approximate to the exact time-dependent driving Hamiltonian, can alter the non-adiabatic transition probability from the inverse square decay to the inverse fourth power decay with the running time. This may open up a new but simple way of speeding up adiabatic quantum dynamics.

Simulation on a computer the cascade probabilistic functions and theirs relation with Markov's processes

International Nuclear Information System (INIS)

Kupchishin, A.A.; Kupchishin, A.I.; Shmygaleva, T.A.

2002-01-01

Within framework of the cascade-probabilistic (CP) method the radiation and physical processes are studied, theirs relation with Markov's processes are found. The conclusion that CP-function for electrons, protons, alpha-particles and ions are describing by unhomogeneous Markov's chain is drawn. The algorithms are developed, the CP-functions calculations for charged particles, concentration of radiation defects in solids at ion irradiation are carried out as well. Tables for CPF different parameters and radiation defects concentration at charged particle interaction with solids are given. The book consists of the introduction and two chapters: (1) Cascade probabilistic function and the Markov's processes; (2) Radiation defects formation in solids as a part of the Markov's processes. The book is intended for specialists on the radiation defects mathematical stimulation, solid state physics, elementary particles physics and applied mathematics

The Pictorial Fire Stroop: A Measure of Processing Bias for Fire-Related Stimuli

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Gallagher-Duffy, Joanne; MacKay, Sherri; Duffy, Jim; Sullivan-Thomas, Meara; Peterson-Badali, Michele

2009-01-01

Fire interest is a risk factor for firesetting. This study tested whether a fire-specific emotional Stroop task can effectively measure an information-processing bias for fire-related stimuli. Clinic-referred and nonreferred adolescents (aged 13-16 years) completed a pictorial "Fire Stroop," as well as a self-report fire interest questionnaire and…

Functional definition of the N450 event-related brain potential marker of conflict processing: a numerical stroop study

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2012-01-01

Background Several conflict processing studies aimed to dissociate neuroimaging phenomena related to stimulus and response conflict processing. However, previous studies typically did not include a paradigm-independent measure of either stimulus or response conflict. Here we have combined electro-myography (EMG) with event-related brain potentials (ERPs) in order to determine whether a particularly robust marker of conflict processing, the N450 ERP effect usually related to the activity of the Anterior Cingulate Cortex (ACC), is related to stimulus- or to response-conflict processing. EMG provided paradigm-independent measure of response conflict. In a numerical Stroop paradigm participants compared pairs of digits and pressed a button on the side where they saw the larger digit. 50% of digit-pairs were preceded by an effective cue which provided accurate information about the required response. 50% of trials were preceded by a neutral cue which did not communicate the side of response. Results EMG showed that response conflict was significantly larger in neutrally than in effectively cued trials. The N450 was similar when response conflict was high and when it was low. Conclusions We conclude that the N450 is related to stimulus or abstract, rather than to response conflict detection/resolution. Findings may enable timing ACC conflict effects. PMID:22452924

Functional definition of the N450 event-related brain potential marker of conflict processing: a numerical stroop study.

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Szűcs, Dénes; Soltész, Fruzsina

2012-03-27

Several conflict processing studies aimed to dissociate neuroimaging phenomena related to stimulus and response conflict processing. However, previous studies typically did not include a paradigm-independent measure of either stimulus or response conflict. Here we have combined electro-myography (EMG) with event-related brain potentials (ERPs) in order to determine whether a particularly robust marker of conflict processing, the N450 ERP effect usually related to the activity of the Anterior Cingulate Cortex (ACC), is related to stimulus- or to response-conflict processing. EMG provided paradigm-independent measure of response conflict. In a numerical Stroop paradigm participants compared pairs of digits and pressed a button on the side where they saw the larger digit. 50% of digit-pairs were preceded by an effective cue which provided accurate information about the required response. 50% of trials were preceded by a neutral cue which did not communicate the side of response. EMG showed that response conflict was significantly larger in neutrally than in effectively cued trials. The N450 was similar when response conflict was high and when it was low. We conclude that the N450 is related to stimulus or abstract, rather than to response conflict detection/resolution. Findings may enable timing ACC conflict effects.

Vector properties in molecular photodissociation

International Nuclear Information System (INIS)

Underwood, J.

1999-12-01

The technique of resonance enhanced multi-photon ionization (REMPI) of atomic and molecular species produced from a photofragmentation event combined with time-of flight (TOF) detection is used to examine scalar and vector properties following photodissociation. This technique is applied to the study of methyl bromide dissociation in a product state specific manner. We report measurements of the angular distributions and kinetic energy releases of the resulting bromine atoms in the ground and first spin-orbit excited state. Additionally we report measurements of the angular distributions and kinetic energy releases of the methyl fragment in the ground vibrational state, and also the excited state with one quanta in the ν 2 vibrational modes. These studies were carried out in the red wing of the absorption band at several wavelengths. For these measurements we were able to resolve the spin orbit state of the partner bromine fragment. From our observations we find new evidence for enhanced nonadiabatic curve crossing active in methyl bromide dissociation in comparison with earlier studies of methyl iodide. The atomic polarization produced following photodissociation of a diatomic molecule was investigated both theoretically and experimentally. We develop theoretical expressions relating the lab frame and molecular frame atomic polarization to the photoexcitation and subsequent dissociation of a diatomic molecule. This treatment includes both incoherent, coherent and non-adiabatic processes which may be active in the photodissociation process. We treat the general case of a polarized diatomic molecule yielding two fragments with non zero angular momentum. Experimentally, an investigation of the polarization of atomic Cl( 2 P 3/2 ) photofragments from the ∼330 nm photolysis of molecular chlorine using the REMPI-TOF technique is reported. We present a theoretical framework in which to treat such experiments allowing the extraction of parameters with direct physical

Navon's classical paradigm concerning local and global processing relates systematically to visual object classification performance.

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Gerlach, Christian; Poirel, Nicolas

2018-01-10

Forty years ago David Navon tried to tackle a central problem in psychology concerning the time course of perceptual processing: Do we first see the details (local level) followed by the overall outlay (global level) or is it rather the other way around? He did this by developing a now classical paradigm involving the presentation of compound stimuli; large letters composed of smaller letters. Despite the usefulness of this paradigm it remains uncertain whether effects found with compound stimuli relate directly to visual object recognition. It does so because compound stimuli are not actual objects but rather formations of elements and because the elements that form the global shape of compound stimuli are not features of the global shape but rather objects in their own right. To examine the relationship between performance on Navon's paradigm and visual object processing we derived two indexes from Navon's paradigm that reflect different aspects of the relationship between global and local processing. We find that individual differences on these indexes can explain a considerable amount of variance in two standard object classification paradigms; object decision and superordinate categorization, suggesting that Navon's paradigm does relate to visual object processing.

Relating triggering processes in lab experiments with earthquakes.

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Baro Urbea, J.; Davidsen, J.; Kwiatek, G.; Charalampidou, E. M.; Goebel, T.; Stanchits, S. A.; Vives, E.; Dresen, G.

2016-12-01

Statistical relations such as Gutenberg-Richter's, Omori-Utsu's and the productivity of aftershocks were first observed in seismology, but are also common to other physical phenomena exhibiting avalanche dynamics such as solar flares, rock fracture, structural phase transitions and even stock market transactions. All these examples exhibit spatio-temporal correlations that can be explained as triggering processes: Instead of being activated as a response to external driving or fluctuations, some events are consequence of previous activity. Although different plausible explanations have been suggested in each system, the ubiquity of such statistical laws remains unknown. However, the case of rock fracture may exhibit a physical connection with seismology. It has been suggested that some features of seismology have a microscopic origin and are reproducible over a vast range of scales. This hypothesis has motivated mechanical experiments to generate artificial catalogues of earthquakes at a laboratory scale -so called labquakes- and under controlled conditions. Microscopic fractures in lab tests release elastic waves that are recorded as ultrasonic (kHz-MHz) acoustic emission (AE) events by means of piezoelectric transducers. Here, we analyse the statistics of labquakes recorded during the failure of small samples of natural rocks and artificial porous materials under different controlled compression regimes. Temporal and spatio-temporal correlations are identified in certain cases. Specifically, we distinguish between the background and triggered events, revealing some differences in the statistical properties. We fit the data to statistical models of seismicity. As a particular case, we explore the branching process approach simplified in the Epidemic Type Aftershock Sequence (ETAS) model. We evaluate the empirical spatio-temporal kernel of the model and investigate the physical origins of triggering. Our analysis of the focal mechanisms implies that the occurrence

Heuristic Evaluation of Ehealth Interventions: Establishing Standards That Relate to the Therapeutic Process Perspective.

Science.gov (United States)

Baumel, Amit; Muench, Fred

2016-01-13

In recent years, the number of available eHealth interventions aimed at treating behavioral and mental health challenges has been growing. From the perspective of health care providers, there is a need for eHealth interventions to be evaluated prior to clinical trials and for the limited resources allocated to empirical research to be invested in the most promising products. Following a literature review, a gap was found in the availability of eHealth interventions evaluation principles related to the patient experience of the therapeutic process. This paper introduces principles and concepts for the evaluation of eHealth interventions developed as a first step in a process to outline general evaluation guidelines that relate to the clinical context from health care providers' perspective. Our approach was to conduct a review of literature that relates to the examination of eHealth interventions. We identified the literature that was most relevant to our study and used it to define guidelines that relate to the clinical context. We then compiled a list of heuristics we found to be useful for the evaluation of eHealth intervention products' suitability for empirical examination. Four heuristics were identified with respect to the therapeutic process: (1) the product's ease of use (ie, usability), (2) the eHealth intervention's compatibility with the clinical setting, (3) the presence of tools that make it easier for the user to engage in therapeutic activities, and (4) the provision of a feasible therapeutic pathway to growth. We then used this set of heuristics to conduct a detailed examination of MyFitnessPal. This line of work could help to set the bar higher for product developers and to inform health care providers about preferred eHealth intervention designs.

PhysioSpace: relating gene expression experiments from heterogeneous sources using shared physiological processes.

Directory of Open Access Journals (Sweden)

Michael Lenz

Full Text Available Relating expression signatures from different sources such as cell lines, in vitro cultures from primary cells and biopsy material is an important task in drug development and translational medicine as well as for tracking of cell fate and disease progression. Especially the comparison of large scale gene expression changes to tissue or cell type specific signatures is of high interest for the tracking of cell fate in (trans- differentiation experiments and for cancer research, which increasingly focuses on shared processes and the involvement of the microenvironment. These signature relation approaches require robust statistical methods to account for the high biological heterogeneity in clinical data and must cope with small sample sizes in lab experiments and common patterns of co-expression in ubiquitous cellular processes. We describe a novel method, called PhysioSpace, to position dynamics of time series data derived from cellular differentiation and disease progression in a genome-wide expression space. The PhysioSpace is defined by a compendium of publicly available gene expression signatures representing a large set of biological phenotypes. The mapping of gene expression changes onto the PhysioSpace leads to a robust ranking of physiologically relevant signatures, as rigorously evaluated via sample-label permutations. A spherical transformation of the data improves the performance, leading to stable results even in case of small sample sizes. Using PhysioSpace with clinical cancer datasets reveals that such data exhibits large heterogeneity in the number of significant signature associations. This behavior was closely associated with the classification endpoint and cancer type under consideration, indicating shared biological functionalities in disease associated processes. Even though the time series data of cell line differentiation exhibited responses in larger clusters covering several biologically related patterns, top scoring

Influence of inhibitory tagging (IT) on emotional and cognitive conflict processing: Evidence from event-related potentials.

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Zhao, Xudong; Li, Xiujun; Shi, Wendian

2017-09-14

Inhibitory tagging (IT), a flexible central control mechanism based on the current task goals, reduces the cognitive conflict effect at the cued location by blocking the incompatible stimulus-response (S-R) code. However, it is unknown whether IT has a similar effect on emotional conflict. Thus, we combined the face-word Stroop task with the manipulation of inhibition of return (IOR) and used event-related potential (ERP) technology to simultaneously examine the modulation effect of IT on emotional and cognitive conflict processing. At the cued location, we found that the two types of conflict effect were significantly reduced and that the conflict processing-related N450 effect was absent. Our data further revealed that IT had similar effects on emotional and cognitive conflict processing. Although a negative difference wave (Nd) was found in the time window of 160 and 220ms, which may reflect the impaired early perceptual processing of the target at the cued location, the effect of Nd was not affected by stimulus congruency. These results illustrate that the cueing effect of conflict processing does not arise from the early stage of perceptual processing, but rather results from the blocked S-R code of the distractors due to IT functioning during the later stage of processing. Copyright © 2017. Published by Elsevier B.V.

Cannabis-Related Problems and Social Anxiety: The Mediational Role of Post-Event Processing.

Science.gov (United States)

Ecker, Anthony H; Buckner, Julia D

2018-01-02

Cannabis is the most commonly used illicit drug in the US, and is associated with a range of psychological, social, and physical health-related problems. Individuals who endorse elevated levels of social anxiety are especially at risk for experiencing cannabis-related problems, including cannabis use disorder, despite not using cannabis more often than those with more normative social anxiety. Identification of mechanisms that underlie the relationship between social anxiety and cannabis-related problems may inform treatment and prevention efforts. Post-event processing (PEP, i.e., cognitively reviewing past social interactions/performances) is a social anxiety-related phenomenon that may be one such mechanism. The current study sought to test PEP as a mediator of the relationship between social anxiety and cannabis-related problems, adjusting for cannabis use frequency. Cannabis-using (past 3-month) undergraduate students recruited in 2015 (N = 244; 76.2% female; 74.2% Non-Hispanic Caucasian) completed an online survey of cannabis use, cannabis-related problems, social anxiety, and PEP. Bootstrap estimate of the indirect effect of social anxiety through PEP was significant, suggesting PEP is a mediator of the social anxiety-cannabis-related problems relationship. Conclusions/Importance: Treatment and prevention efforts may benefit from targeting PEP among individuals with elevated social anxiety and cannabis-related problems.

Quality-related enzymes in plant-based products: effects of novel food processing technologies part 2: pulsed electric field processing.

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Terefe, Netsanet Shiferaw; Buckow, Roman; Versteeg, Cornelis

2015-01-01

Pulsed electric field (PEF) processing is an effective technique for the preservation of pumpable food products as it inactivates vegetative microbial cells at ambient to moderate temperature without significantly affecting the nutritional and sensorial quality of the product. However, conflicting views are expressed about the effect of PEF on enzymes. In this review, which is part 2 of a series of reviews dealing with the effectiveness of novel food preservation technologies for controlling enzymes, the scientific literature over the last decade on the effect of PEF on plant enzymes is critically reviewed to shed more light on the issue. The existing evidence indicates that PEF can result in substantial inactivation of most enzymes, although a much more intense process is required compared to microbial inactivation. Depending on the processing condition and the origin of the enzyme, up to 97% inactivation of pectin methylesterase, polyphenol oxidase, and peroxidase as well as no inactivation have been reported following PEF treatment. Both electrochemical effects and Ohmic heating appear to contribute to the observed inactivation, although the relative contribution depends on a number of factors including the origin of the enzyme, the design of the PEF treatment chamber, the processing condition, and the composition of the medium.

Enhancing Indigenous Health Promotion Research Through Two-Eyed Seeing: A Hermeneutic Relational Process.

Science.gov (United States)

Hovey, Richard B; Delormier, Treena; McComber, Alex M; Lévesque, Lucie; Martin, Debbie

2017-07-01

The intention of this article is to demonstrate how Indigenous and allied health promotion researchers learned to work together through a process of Two-Eyed Seeing. This process was first introduced as a philosophical hermeneutic research project on diabetes prevention within an Indigenous community in Quebec Canada. We, as a research team, became aware that hermeneutics and the principles of Haudenosaunee decision making were characteristic of Two-Eyed Seeing. This article describes our experiences while working with each other. Our learning from these interactions emphasized the relational aspects needed to ensure that we became a highly functional research team while working together and becoming Two-Eyed Seeing partners.

Milestones of mathematical model for business process management related to cost estimate documentation in petroleum industry

Science.gov (United States)

Khamidullin, R. I.

2018-05-01

The paper is devoted to milestones of the optimal mathematical model for a business process related to cost estimate documentation compiled during construction and reconstruction of oil and gas facilities. It describes the study and analysis of fundamental issues in petroleum industry, which are caused by economic instability and deterioration of a business strategy. Business process management is presented as business process modeling aimed at the improvement of the studied business process, namely main criteria of optimization and recommendations for the improvement of the above-mentioned business model.

Dynamics of coupled electron-nuclei-systems in laser fields; Dynamik gekoppelter Elektronen-Kern-Systeme in Laserfeldern

Energy Technology Data Exchange (ETDEWEB)

Falge, Mirjam

2012-07-01

This work aimed at the theoretical analysis of high harmonic generation in molecules and the influence of coupled electron and nuclear dynamics on ultra-short pulse ionization processes. In the first part of this thesis, the isotope effect and influence of vibrational excitation on high harmonic generation were investigated for the isotope pairs H{sub 2}O/D{sub 2}O and H{sub 2}/D{sub 2}. It was shown that on the one hand high harmonic intensities strongly depend on the vibrational quantum number of the initial state of the water molecule and on the other hand the spectra of H{sub 2}O and D{sub 2}O exhibit a clear isotope effect for certain vibrationally excited states. Also it was shown that high harmonics of vibrationally excited states show an even more pronounced isotope effect than the ground state. The second and third part of this work treats the influence of coupled electron and nuclear dynamics on photoelectron spectra. In order to facilitate a numerically exact description of this dynamics, a simple one-dimensional model system (Shin-Metiu model) was used. It consists of only a single electronic and nuclear degree-of-freedom and allows for a switching between adiabatic and strongly non-adiabatic dynamics by its parameterization. This model served for the analysis of the dynamics of three different cases ranging from weak over intermediate to strong electron-nuclear coupling. To investigate the influence of non-adiabatic effects on photoelectron spectra, time-resolved photoelectron spectra were calculated applying two methods: a numerically exact treatment and an adiabatic approach neglecting the electron-nuclear coupling. Subsequently, the dependence of the efficiency of a non-adiabatic transition on the nuclear mass was analysed. To this end, the population dynamics and photoelectron spectra were calculated numerically exactly for a strong electron and nuclear coupling. Thereafter the asymmetry in forward and backward direction of time