On the dipole approximation with error estimates

NASA Astrophysics Data System (ADS)

Boßmann, Lea; Grummt, Robert; Kolb, Martin

2018-01-01

The dipole approximation is employed to describe interactions between atoms and radiation. It essentially consists of neglecting the spatial variation of the external field over the atom. Heuristically, this is justified by arguing that the wavelength is considerably larger than the atomic length scale, which holds under usual experimental conditions. We prove the dipole approximation in the limit of infinite wavelengths compared to the atomic length scale and estimate the rate of convergence. Our results include N-body Coulomb potentials and experimentally relevant electromagnetic fields such as plane waves and laser pulses.

Dipole Approximation to Predict the Resonances of Dimers Composed of Dielectric Resonators for Directional Emission: Dielectric Dimers Dipole Approximation

DOE PAGES

Campione, Salvatore; Warne, Larry K.; Basilio, Lorena I.

2017-09-29

In this paper we develop a fully-retarded, dipole approximation model to estimate the effective polarizabilities of a dimer made of dielectric resonators. They are computed from the polarizabilities of the two resonators composing the dimer. We analyze the situation of full-cubes as well as split-cubes, which have been shown to exhibit overlapping electric and magnetic resonances. We compare the effective dimer polarizabilities to ones retrieved via full-wave simulations as well as ones computed via a quasi-static, dipole approximation. We observe good agreement between the fully-retarded solution and the full-wave results, whereas the quasi-static approximation is less accurate for the problemmore » at hand. The developed model can be used to predict the electric and magnetic resonances of a dimer under parallel or orthogonal (to the dimer axis) excitation. This is particularly helpful when interested in locating frequencies at which the dimer will emit directional radiation.« less

Ferroelectric hydration shells around proteins: electrostatics of the protein-water interface.

PubMed

LeBard, David N; Matyushov, Dmitry V

2010-07-22

Numerical simulations of hydrated proteins show that protein hydration shells are polarized into a ferroelectric layer with large values of the average dipole moment magnitude and the dipole moment variance. The emergence of the new polarized mesophase dramatically alters the statistics of electrostatic fluctuations at the protein-water interface. The linear response relation between the average electrostatic potential and its variance breaks down, with the breadth of the electrostatic fluctuations far exceeding the expectations of the linear response theories. The dynamics of these non-Gaussian electrostatic fluctuations are dominated by a slow (approximately = 1 ns) component that freezes in at the temperature of the dynamical transition of proteins. The ferroelectric shell propagates 3-5 water diameters into the bulk.

Equivalent source modeling of the core magnetic field using magsat data

NASA Technical Reports Server (NTRS)

Mayhew, M. A.; Estes, R. H.

1983-01-01

Experiments are carried out on fitting the main field using different numbers of equivalent sources arranged in equal area at fixed radii at and inside the core-mantle boundary. In fixing the radius for a given series of runs, the convergence problems that result from the extreme nonlinearity of the problem when dipole positions are allowed to vary are avoided. Results are presented from a comparison between this approach and the standard spherical harmonic approach for modeling the main field in terms of accuracy and computational efficiency. The modeling of the main field with an equivalent dipole representation is found to be comparable to the standard spherical harmonic approach in accuracy. The 32 deg dipole density (42 dipoles) corresponds approximately to an eleventh degree/order spherical harmonic expansion (143 parameters), whereas the 21 dipole density (92 dipoles) corresponds to approximately a seventeenth degree and order expansion (323 parameters). It is pointed out that fixing the dipole positions results in rapid convergence of the dipole solutions for single-epoch models.

Efficient approach to include molecular polarizations using charge and atom dipole response kernels to calculate free energy gradients in the QM/MM scheme.

PubMed

Asada, Toshio; Ando, Kanta; Sakurai, Koji; Koseki, Shiro; Nagaoka, Masataka

2015-10-28

An efficient approach to evaluate free energy gradients (FEGs) within the quantum mechanical/molecular mechanical (QM/MM) framework has been proposed to clarify reaction processes on the free energy surface (FES) in molecular assemblies. The method is based on response kernel approximations denoted as the charge and the atom dipole response kernel (CDRK) model that include explicitly induced atom dipoles. The CDRK model was able to reproduce polarization effects for both electrostatic interactions between QM and MM regions and internal energies in the QM region obtained by conventional QM/MM methods. In contrast to charge response kernel (CRK) models, CDRK models could be applied to various kinds of molecules, even linear or planer molecules, without using imaginary interaction sites. Use of the CDRK model enabled us to obtain FEGs on QM atoms in significantly reduced computational time. It was also clearly demonstrated that the time development of QM forces of the solvated propylene carbonate radical cation (PC˙(+)) provided reliable results for 1 ns molecular dynamics (MD) simulation, which were quantitatively in good agreement with expensive QM/MM results. Using FEG and nudged elastic band (NEB) methods, we found two optimized reaction paths on the FES for decomposition reactions to generate CO2 molecules from PC˙(+), whose reaction is known as one of the degradation mechanisms in the lithium-ion battery. Two of these reactions proceed through an identical intermediate structure whose molecular dipole moment is larger than that of the reactant to be stabilized in the solvent, which has a high relative dielectric constant. Thus, in order to prevent decomposition reactions, PC˙(+) should be modified to have a smaller dipole moment along two reaction paths.

The consequences of improperly describing oscillator strengths beyond the electric dipole approximation

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

Lestrange, Patrick J.; Egidi, Franco; Li, Xiaosong, E-mail: xsli@uw.edu

2015-12-21

The interaction between a quantum mechanical system and plane wave light is usually modeled within the electric dipole approximation. This assumes that the intensity of the incident field is constant over the length of the system and transition probabilities are described in terms of the electric dipole transition moment. For short wavelength spectroscopies, such as X-ray absorption, the electric dipole approximation often breaks down. Higher order multipoles are then included to describe transition probabilities. The square of the magnetic dipole and electric quadrupole are often included, but this results in an origin-dependent expression for the oscillator strength. The oscillator strengthmore » can be made origin-independent if all terms through the same order in the wave vector are retained. We will show the consequences and potential pitfalls of using either of these two expressions. It is shown that the origin-dependent expression may violate the Thomas-Reiche-Kuhn sum rule and the origin-independent expression can result in negative transition probabilities.« less

The consequences of improperly describing oscillator strengths beyond the electric dipole approximation.

PubMed

Lestrange, Patrick J; Egidi, Franco; Li, Xiaosong

2015-12-21

The interaction between a quantum mechanical system and plane wave light is usually modeled within the electric dipole approximation. This assumes that the intensity of the incident field is constant over the length of the system and transition probabilities are described in terms of the electric dipole transition moment. For short wavelength spectroscopies, such as X-ray absorption, the electric dipole approximation often breaks down. Higher order multipoles are then included to describe transition probabilities. The square of the magnetic dipole and electric quadrupole are often included, but this results in an origin-dependent expression for the oscillator strength. The oscillator strength can be made origin-independent if all terms through the same order in the wave vector are retained. We will show the consequences and potential pitfalls of using either of these two expressions. It is shown that the origin-dependent expression may violate the Thomas-Reiche-Kuhn sum rule and the origin-independent expression can result in negative transition probabilities.

The consequences of improperly describing oscillator strengths beyond the electric dipole approximation

NASA Astrophysics Data System (ADS)

Lestrange, Patrick J.; Egidi, Franco; Li, Xiaosong

2015-12-01

The interaction between a quantum mechanical system and plane wave light is usually modeled within the electric dipole approximation. This assumes that the intensity of the incident field is constant over the length of the system and transition probabilities are described in terms of the electric dipole transition moment. For short wavelength spectroscopies, such as X-ray absorption, the electric dipole approximation often breaks down. Higher order multipoles are then included to describe transition probabilities. The square of the magnetic dipole and electric quadrupole are often included, but this results in an origin-dependent expression for the oscillator strength. The oscillator strength can be made origin-independent if all terms through the same order in the wave vector are retained. We will show the consequences and potential pitfalls of using either of these two expressions. It is shown that the origin-dependent expression may violate the Thomas-Reiche-Kuhn sum rule and the origin-independent expression can result in negative transition probabilities.

Magnetic dipole strength in 128Xe and 134Xe in the spin-flip resonance region

NASA Astrophysics Data System (ADS)

Massarczyk, R.; Rusev, G.; Schwengner, R.; Dönau, F.; Bhatia, C.; Gooden, M. Â. E.; Kelley, J. Â. H.; Tonchev, A. Â. P.; Tornow, W.

2014-11-01

The magnetic dipole strength in the energy region of the spin-flip resonance is investigated in 128Xe and 134Xe using quasimonoenergetic and linearly polarized γ -ray beams at the High-Intensity γ -Ray Source facility in Durham, North Carolina, USA. Absorption cross sections were deduced for the magnetic and electric and dipole strength distributions separately for various intervals of excitation energy, including the strength of states in the unresolved quasicontinuum. The magnetic dipole strength distributions show structures resembling a resonance in the spin-flip region around an excitation energy of 8 MeV. The electric dipole strength distributions obtained from the present experiments are in agreement with the ones deduced from an earlier experiment using broad-band bremsstrahlung instead of a quasimonoenergetic beam. The experimental magnetic and electric dipole strength distributions are compared with phenomenological approximations and with predictions of a quasiparticle random phase approximation in a deformed basis.

Low-lying dipole modes in 26,28Ne in the quasiparticle relativistic random phase approximation

NASA Astrophysics Data System (ADS)

Cao, Li-Gang; Ma, Zhong-Yu

2005-03-01

The low-lying isovector dipole strengths in the neutron-rich nuclei 26Ne and 28Ne are investigated in the quasiparticle relativistic random phase approximation. Nuclear ground-state properties are calculated in an extended relativistic mean field theory plus Bardeen-Cooper-Schrieffer (BCS) method where the contribution of the resonant continuum to pairing correlations is properly treated. Numerical calculations are tested in the case of isovector dipole and isoscalar quadrupole modes in the neutron-rich nucleus 22O. It is found that in the present calculation, low-lying isovector dipole strengths at Ex<10MeV in nuclei 26Ne and 26Ne exhaust about 4.9% and 5.8% of the Thomas-Reiche-Kuhn dipole sum rule, respectively. The centroid energy of the low-lying dipole excitation is located at 8.3 MeV in 26Ne and 7.9 MeV in 28Ne.

Optical response of hybrid semiconductor quantum dot-metal nanoparticle system: Beyond the dipole approximation

NASA Astrophysics Data System (ADS)

Mohammadzadeh, Atefeh; Miri, MirFaez

2018-01-01

We study the response of a semiconductor quantum dot-metal nanoparticle system to an external field E 0 cos ( ω t ) . The borders between Fano, double peaks, weak transition, strong transition, and bistability regions of the phase diagram move considerably as one regards the multipole effects. The exciton-induced transparency is an artifact of the dipole approximation. The absorption of the nanoparticle, the population inversion of the quantum dot, the upper and lower limits of intensity where bistability occurs, the characteristic time to reach the steady state, and other features of the hybrid system change due to the multipole effects. The phase diagrams corresponding to the fields parallel and perpendicular to the axis of system are quite distinguishable. Thus, both the intensity and the polarization of the incident field can be used to control the system. In particular, the incident polarization can be used to switch on and switch off the bistable behavior. For applications such as miniaturized bistable devices and nanosensors sensitive to variations of the dielectric constant of the surrounding medium, multipole effects must be considered.

Multilevel effects on the balance of dipole-allowed to dipole-forbidden transitions in Rydberg atoms induced by a dipole interaction with slow charged projectiles

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

Syrkin, M.I.

1996-02-01

In collisions of Rydberg atoms with charged projectiles at velocities approximately matching the speed of the Rydberg electron {ital v}{sub {ital n}} (matching velocity), {ital n} being the principal quantum number of the Rydberg level, the dipole-forbidden transitions with large angular-momentum transfer {Delta}{ital l}{gt}1 substantially dominate over dipole-allowed transitions {Delta}{ital l}=1, although both are induced by the dipole interaction. Here it is shown that as the projectile velocity decreases the adiabatic character of the depopulation depends on the energy distribution of states in the vicinity of the initial level. If the spectrum is close to degeneracy (as for high-{ital l}more » levels) the dipole-forbidden depopulation prevails practically over the entire low-velocity region, down to velocities {approximately}{ital n}{sup 3}[{Delta}{ital E}/Ry]{ital v}{sub {ital n}}, where {Delta}{ital E} is the energy spacing adjoining to the level due to either a quantum defect or the relevant level width or splitting, whichever is greater. If the energy gaps are substantial (as for strongly nonhydrogenic {ital s} and {ital p} levels in alkali-metal atoms), then the fraction of dipole transitions in the total depopulation reaches a flat minimum just below the matching velocity and then grows again, making the progressively increasing contribution to the low-velocity depopulation. The analytic models based on the first-order Born amplitudes (rather than the two-level adiabatic approximation) furnish reasonable estimates of the fractional dipole-allowed and dipole-forbidden depopulations. {copyright} {ital 1996 The American Physical Society.}« less

Accurate Computation of Electric Field Enhancement Factors for Metallic Nanoparticles Using the Discrete Dipole Approximation

PubMed Central

2010-01-01

We model the response of nanoscale Ag prolate spheroids to an external uniform static electric field using simulations based on the discrete dipole approximation, in which the spheroid is represented as a collection of polarizable subunits. We compare the results of simulations that employ subunit polarizabilities derived from the Clausius–Mossotti relation with those of simulations that employ polarizabilities that include a local environmental correction for subunits near the spheroid’s surface [Rahmani et al. Opt Lett 27: 2118 (2002)]. The simulations that employ corrected polarizabilities give predictions in very good agreement with exact results obtained by solving Laplace’s equation. In contrast, simulations that employ uncorrected Clausius–Mossotti polarizabilities substantially underestimate the extent of the electric field “hot spot” near the spheroid’s sharp tip, and give predictions for the field enhancement factor near the tip that are 30 to 50% too small. PMID:20672062

Coupled multipolar interactions in small-particle metallic clusters.

PubMed

Pustovit, Vitaly N; Sotelo, Juan A; Niklasson, Gunnar A

2002-03-01

We propose a new formalism for computing the optical properties of small clusters of particles. It is a generalization of the coupled dipole-dipole particle-interaction model and allows one in principle to take into account all multipolar interactions in the long-wavelength limit. The method is illustrated by computations of the optical properties of N = 6 particle clusters for different multipolar approximations. We examine the effect of separation between particles and compare the optical spectra with the discrete-dipole approximation and the generalized Mie theory.

The visible extinction peaks of Ag nanohelixes: A periodic effective dipole model

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

Zhang, Z.-Y.; Zhao, Y.-P.

2011-02-21

Using the discrete dipole approximation method, two visible extinction peaks are found for Ag nanohelixes. Both of them redshift periodically in an approximate half pitch with the helix height and redshift linearly with the helix diameter and pitch height. At the two absorbance peaks, an integer number of E-field maxima occur along the helix. These field maxima could be treated as results of collective electron oscillations by periodic effective dipoles within a half pitch along the helix. The wavelengths of the absorbance peaks are found to scale with the effective dipole length, which is consistent with the periodic structure ofmore » the helix.« less

Born approximation for scattering by evanescent waves: Comparison with exact scattering by an infinite fluid cylinder

NASA Astrophysics Data System (ADS)

Marston, Philip L.

2004-05-01

In some situations, evanescent waves can be an important component of the acoustic field within the sea bottom. For this reason (as well as to advance the understanding of scattering processes) it can be helpful to examine the modifications to scattering theory resulting from evanescence. Modifications to ray theory were examined in a prior approximation [P. L. Marston, J. Acoust. Soc. Am. 113, 2320 (2003)]. The new research concerns the modifications to the low-frequency Born approximation and confirmation by comparison with the exact two-dimensional scattering by a fluid cylinder. In the case of a circular cylinder having the same density as the surroundings but having a compressibility contrast with the surroundings, the Born approximation with a nonevanescent incident wave gives only monopole scattering. When the cylinder has a density contrast and the same compressibility as the surroundings the regular Born approximation gives only dipole scattering (with the dipole oriented along to the incident wavevector). In both cases when the Born approximation is modified to include the evanescence of the incident wave, an additional dipole scattering term is evident. In each case the new dipole is oriented along to the decay axis of the evanescent wave. [Research supported by ONR.

Corrigendum to "The discrete dipole approximation: An overview and recent developments" [J. Quant. Spectrosc. Radiat. Transfer 106 (2007) 558-589

NASA Astrophysics Data System (ADS)

Yurkin, Maxim A.; Hoekstra, Alfons G.

2016-03-01

The review [1] is still widely used as a general reference to the discrete dipole approximation, which motivates keeping it as accurate as possible. In the following we correct several errors, mostly typographical ones, which were uncovered over the years.

Strong Field Theories beyond Dipole Approximations in Nonrelativistic Regimes

NASA Astrophysics Data System (ADS)

He, Pei-Lun; Lao, Di; He, Feng

2017-04-01

The exact nondipole Volkov solutions to the Schrödinger equation and Pauli equation are found, based on which a strong field theory beyond the dipole approximation is built for describing the nondipole effects in nonrelativistic laser driven electron dynamics. This theory is applied to investigate momentum partition laws for multiphoton and tunneling ionization and explicitly shows that the complex interplay of a laser field and Coulomb action may reverse the expected photoelectron momentum along the laser propagation direction. The magnetic-spin coupling does not bring observable effects on the photoelectron momentum distribution and can be neglected. Compared to the strong field approximation within the dipole approximation, this theory works in a much wider range of laser parameters and lays a solid foundation for describing nonrelativistic electron dynamics in both short wavelength and midinfrared regimes where nondipole effects are unavoidable.

Methods for Room Acoustic Analysis and Synthesis using a Monopole-Dipole Microphone Array

NASA Technical Reports Server (NTRS)

Abel, J. S.; Begault, Durand R.; Null, Cynthia H. (Technical Monitor)

1998-01-01

In recent work, a microphone array consisting of an omnidirectional microphone and colocated dipole microphones having orthogonally aligned dipole axes was used to examine the directional nature of a room impulse response. The arrival of significant reflections was indicated by peaks in the power of the omnidirectional microphone response; reflection direction of arrival was revealed by comparing zero-lag crosscorrelations between the omnidirectional response and the dipole responses to the omnidirectional response power to estimate arrival direction cosines with respect to the dipole axes.

Spontaneous light emission by atomic hydrogen: Fermi's golden rule without cheating

NASA Astrophysics Data System (ADS)

Debierre, V.; Durt, T.; Nicolet, A.; Zolla, F.

2015-10-01

Focusing on the 2 p- 1 s transition in atomic hydrogen, we investigate through first order perturbation theory the time evolution of the survival probability of an electron initially taken to be in the excited (2 p) state. We examine both the results yielded by the standard dipole approximation for the coupling between the atom and the electromagnetic field - for which we propose a cutoff-independent regularisation - and those yielded by the exact coupling function. In both cases, Fermi's golden rule is shown to be an excellent approximation for the system at hand: we found its maximal deviation from the exact behaviour of the system to be of order 10-8 /10-7. Our treatment also yields a rigorous prescription for the choice of the optimal cutoff frequency in the dipole approximation. With our cutoff, the predictions of the dipole approximation are almost indistinguishable at all times from the exact dynamics of the system.

Transition properties from the Hermitian formulation of the coupled cluster polarization propagator

NASA Astrophysics Data System (ADS)

Tucholska, Aleksandra M.; Modrzejewski, Marcin; Moszynski, Robert

2014-09-01

Theory of one-electron transition density matrices has been formulated within the time-independent coupled cluster method for the polarization propagator [R. Moszynski, P. S. Żuchowski, and B. Jeziorski, Coll. Czech. Chem. Commun. 70, 1109 (2005)]. Working expressions have been obtained and implemented with the coupled cluster method limited to single, double, and linear triple excitations (CC3). Selected dipole and quadrupole transition probabilities of the alkali earth atoms, computed with the new transition density matrices are compared to the experimental data. Good agreement between theory and experiment is found. The results obtained with the new approach are of the same quality as the results obtained with the linear response coupled cluster theory. The one-electron density matrices for the ground state in the CC3 approximation have also been implemented. The dipole moments for a few representative diatomic molecules have been computed with several variants of the new approach, and the results are discussed to choose the approximation with the best balance between the accuracy and computational efficiency.

High-order above-threshold ionization beyond the electric dipole approximation

NASA Astrophysics Data System (ADS)

Brennecke, Simon; Lein, Manfred

2018-05-01

Photoelectron momentum distributions from strong-field ionization are calculated by numerical solution of the one-electron time-dependent Schrödinger equation for a model atom including effects beyond the electric dipole approximation. We focus on the high-energy electrons from rescattering and analyze their momentum component along the field propagation direction. We show that the boundary of the calculated momentum distribution is deformed in accordance with the classical three-step model including the beyond-dipole Lorentz force. In addition, the momentum distribution exhibits an asymmetry in the signal strengths of electrons emitted in the forward/backward directions. Taken together, the two non-dipole effects give rise to a considerable average forward momentum component of the order of 0.1 a.u. for realistic laser parameters.

Dipole response of 76Se above 4 MeV

NASA Astrophysics Data System (ADS)

Goddard, P. M.; Cooper, N.; Werner, V.; Rusev, G.; Stevenson, P. D.; Rios, A.; Bernards, C.; Chakraborty, A.; Crider, B. P.; Glorius, J.; Ilieva, R. S.; Kelley, J. H.; Kwan, E.; Peters, E. E.; Pietralla, N.; Raut, R.; Romig, C.; Savran, D.; Schnorrenberger, L.; Smith, M. K.; Sonnabend, K.; Tonchev, A. P.; Tornow, W.; Yates, S. W.

2013-12-01

The dipole response of 3476Se in the energy range from 4 to 9 MeV has been analyzed using a (γ⃗,γ') polarized photon scattering technique, performed at the High Intensity γ-Ray Source facility at Triangle Universities Nuclear Laboratory, to complement previous work performed using unpolarized photons. The results of this work offer both an enhanced sensitivity scan of the dipole response and an unambiguous determination of the parities of the observed J=1 states. The dipole response is found to be dominated by E1 excitations, and can reasonably be attributed to a pygmy dipole resonance. Evidence is presented to suggest that a significant amount of directly unobserved excitation strength is present in the region, due to unobserved branching transitions in the decays of resonantly excited states. The dipole response of the region is underestimated when considering only ground state decay branches. We investigate the electric dipole response theoretically, performing calculations in a three-dimensional (3D) Cartesian-basis time-dependent Skyrme-Hartree-Fock framework.

Electric Dipole-Magnetic Dipole Polarizability and Anapole Magnetizability of Hydrogen Peroxide as Functions of the HOOH Dihedral Angle.

PubMed

Pelloni, S; Provasi, P F; Pagola, G I; Ferraro, M B; Lazzeretti, P

2017-12-07

The trace of tensors that account for chiroptical response of the H 2 O 2 molecule is a function of the HO-OH dihedral angle. It vanishes at 0° and 180°, due to the presence of molecular symmetry planes, but also for values in the range 90-100° of this angle, in which the molecule is unquestionably chiral. Such an atypical effect is caused by counterbalancing contributions of diagonal tensor components with nearly maximal magnitude but opposite sign, determined by electron flow in open or closed helical paths, and associated with induced electric and magnetic dipole moments and anapole moments. For values of dihedral angle external to the 90-100° interval, the helical paths become smaller in size, thus reducing the amount of cancellation among diagonal components. Shrinking of helical paths determines the appearance of extremum values of tensor traces approximately at 50° and 140° dihedral angles.

Polarizability tensor retrieval for magnetic and plasmonic antenna design

NASA Astrophysics Data System (ADS)

Bernal Arango, Felipe; Femius Koenderink, A.

2013-07-01

A key quantity in the design of plasmonic antennas and metasurfaces, as well as metamaterials, is the electrodynamic polarizability of a single scattering building block. In particular, in the current merging of plasmonics and metamaterials, subwavelength scatterers are judged by their ability to present a large, generally anisotropic electric and magnetic polarizability, as well as a bi-anisotropic magnetoelectric polarizability. This bi-anisotropic response, whereby a magnetic dipole is induced through electric driving, and vice versa, is strongly linked to the optical activity and chiral response of plasmonic metamolecules. We present two distinct methods to retrieve the polarizibility tensor from electrodynamic simulations. As a basis for both, we use the surface integral equation (SIE) method to solve for the scattering response of arbitrary objects exactly. In the first retrieval method, we project scattered fields onto vector spherical harmonics with the aid of an exact discrete spherical harmonic Fourier transform on the unit sphere. In the second, we take the effective current distributions generated by SIE as a basis to calculate dipole moments. We verify that the first approach holds for scatterers of any size, while the second is only approximately correct for small scatterers. We present benchmark calculations, revisiting the zero-forward scattering paradox of Kerker et al (1983 J. Opt. Soc. Am. 73 765-7) and Alù and Engheta (2010 J. Nanophoton. 4 041590), relevant in dielectric scattering cancelation and sensor cloaking designs. Finally, we report the polarizability tensor of split rings, and show that split rings will strongly influence the emission of dipolar single emitters. In the context of plasmon-enhanced emission, split rings can imbue their large magnetic dipole moment on the emission of simple electric dipole emitters. We present a split ring antenna array design that is capable of converting the emission of a single linear dipole emitter in forward and backward beams of directional emission of opposite handedness. This design can, for instance, find application in the spin angular momentum encoding of quantum information.

A simulation assessment of the thermodynamics of dense ion-dipole mixtures with polarization

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

Bastea, Sorin, E-mail: sbastea@llnl.gov

Molecular dynamics (MD) simulations are employed to ascertain the relative importance of various electrostatic interaction contributions, including induction interactions, to the thermodynamics of dense, hot ion-dipole mixtures. In the absence of polarization, we find that an MD-constrained free energy term accounting for the ion-dipole interactions, combined with well tested ionic and dipolar contributions, yields a simple, fairly accurate free energy form that may be a better option for describing the thermodynamics of such mixtures than the mean spherical approximation (MSA). Polarization contributions induced by the presence of permanent dipoles and ions are found to be additive to a good approximation,more » simplifying the thermodynamic modeling. We suggest simple free energy corrections that account for these two effects, based in part on standard perturbative treatments and partly on comparisons with MD simulation. Even though the proposed approximations likely need further study, they provide a first quantitative assessment of polarization contributions at high densities and temperatures and may serve as a guide for future modeling efforts.« less

Higher-order force moments of active particles

NASA Astrophysics Data System (ADS)

Nasouri, Babak; Elfring, Gwynn J.

2018-04-01

Active particles moving through fluids generate disturbance flows due to their activity. For simplicity, the induced flow field is often modeled by the leading terms in a far-field approximation of the Stokes equations, whose coefficients are the force, torque, and stresslet (zeroth- and first-order force moments) of the active particle. This level of approximation is quite useful, but may also fail to predict more complex behaviors that are observed experimentally. In this study, to provide a better approximation, we evaluate the contribution of the second-order force moments to the flow field and, by reciprocal theorem, present explicit formulas for the stresslet dipole, rotlet dipole, and potential dipole for an arbitrarily shaped active particle. As examples of this method, we derive modified Faxén laws for active spherical particles and resolve higher-order moments for active rod-like particles.

Aging changes and gender differences in response to median nerve stimulation measured with MEG.

PubMed

Stephen, Julia M; Ranken, Doug; Best, Elaine; Adair, John; Knoefel, Janice; Kovacevic, Sanja; Padilla, Denise; Hart, Blaine; Aine, Cheryl J

2006-01-01

The current study uses magnetoencephalography (MEG) to characterize age-related changes and gender differences in the amplitudes and timing of cortical sources evoked by median nerve stimulation. Thirty-four healthy subjects from two age groups: 20-29 and >64 years of age were examined. After measuring the MEG responses, we modeled the data using a spatio-temporal multi-dipole modeling approach to determine the source locations and their associated timecourses. We found early, large amplitude responses in the elderly in primary somatosensory (approximately 20 ms) and pre-central sulcus timecourses (approximately 22 ms) and lower amplitude responses in the elderly later in primary somatosensory (approximately 32 ms) and contralateral secondary somatosensory timecourses (approximately 90 ms). In addition, females had larger peak amplitude responses than males in the contralateral secondary somatosensory timecourse (approximately 28 and 51 ms). These results show that the median nerve stimulation paradigm provides considerable sensitivity to age- and gender-related differences. The results are consistent with the theory that increased amplitudes identified in the elderly may be associated with decreased inhibition. The results emphasize that an examination of two discrete age groups, collapsed across gender, cannot provide a complete understanding of the fundamental changes that occur in the brain across the lifetime.

QCD dipole model and k T factorization

NASA Astrophysics Data System (ADS)

Bialas, A.; Navelet, H.; Peschanski, R.

2001-01-01

It is shown that the colour dipole approach to hard scattering at high energy is fully compatible with k T factorization at the leading logarithm approximation (in - logx Bj). The relations between the dipole amplitudes and unintegrated diagonal and non-diagonal gluon distributions are given. It is also shown that including the exact gluon kinematics in the k T factorization formula destroys the conservation of transverse position vectors and thus is incompatible with the dipole model for both elastic and diffractive amplitudes.

The Crossed-Dipole Structure of Aircraft in an Electromagnetic Pulse Environment

DTIC Science & Technology

1974-09-01

The crossed-dipole receiving antenna has been used as a representative model to approximate electromagnetic pulse effects on aircraft. This paper...receiving antenna is excited by a broad spectrum electromagnetic pulse , certain important electrical resonances occur: that is, at specific single...dipole are presented which give insight into methods of analyzing aircraft in an electromagnetic pulse environment.

Real-Time Localization of Moving Dipole Sources for Tracking Multiple Free-Swimming Weakly Electric Fish

PubMed Central

Jun, James Jaeyoon; Longtin, André; Maler, Leonard

2013-01-01

In order to survive, animals must quickly and accurately locate prey, predators, and conspecifics using the signals they generate. The signal source location can be estimated using multiple detectors and the inverse relationship between the received signal intensity (RSI) and the distance, but difficulty of the source localization increases if there is an additional dependence on the orientation of a signal source. In such cases, the signal source could be approximated as an ideal dipole for simplification. Based on a theoretical model, the RSI can be directly predicted from a known dipole location; but estimating a dipole location from RSIs has no direct analytical solution. Here, we propose an efficient solution to the dipole localization problem by using a lookup table (LUT) to store RSIs predicted by our theoretically derived dipole model at many possible dipole positions and orientations. For a given set of RSIs measured at multiple detectors, our algorithm found a dipole location having the closest matching normalized RSIs from the LUT, and further refined the location at higher resolution. Studying the natural behavior of weakly electric fish (WEF) requires efficiently computing their location and the temporal pattern of their electric signals over extended periods. Our dipole localization method was successfully applied to track single or multiple freely swimming WEF in shallow water in real-time, as each fish could be closely approximated by an ideal current dipole in two dimensions. Our optimized search algorithm found the animal’s positions, orientations, and tail-bending angles quickly and accurately under various conditions, without the need for calibrating individual-specific parameters. Our dipole localization method is directly applicable to studying the role of active sensing during spatial navigation, or social interactions between multiple WEF. Furthermore, our method could be extended to other application areas involving dipole source localization. PMID:23805244

Validation and application of auxiliary density perturbation theory and non-iterative approximation to coupled-perturbed Kohn-Sham approach for calculation of dipole-quadrupole polarizability

NASA Astrophysics Data System (ADS)

Shedge, Sapana V.; Pal, Sourav; Köster, Andreas M.

2011-07-01

Recently, two non-iterative approaches have been proposed to calculate response properties within density functional theory (DFT). These approaches are auxiliary density perturbation theory (ADPT) and the non-iterative approach to the coupled-perturbed Kohn-Sham (NIA-CPKS) method. Though both methods are non-iterative, they use different techniques to obtain the perturbed Kohn-Sham matrix. In this Letter, for the first time, both of these two independent methods have been used for the calculation of dipole-quadrupole polarizabilities. To validate these methods, three tetrahedral molecules viz., P4,CH4 and adamantane (C10H16) have been used as examples. The comparison with MP2 and CCSD proves the reliability of the methodology.

Electromagnetic surveying of seafloor mounds in the northern Gulf of Mexico

USGS Publications Warehouse

Ellis, M.; Evans, R.L.; Hutchinson, D.; Hart, P.; Gardner, J.; Hagen, R.

2008-01-01

Seafloor controlled source electromagnetic data, probing the uppermost 30 m of seafloor sediments, have been collected with a towed magnetic dipole-dipole system across two seafloor mounds at approximately 1300 m water depth in the northern Gulf of Mexico. One of these mounds was the focus of??a recent gas hydrate research drilling program. Rather than the highly resistive response expected of massive gas hydrate within the confines of the mounds, the EM data are dominated by the effects of raised temperatures and pore fluid salinities that result in an electrically conductive seafloor. This structure suggests that fluid advection towards the seafloor is taking place beneath both mounds. Similar responses are seen at discrete locations away from the mounds in areas that might be associated with faults, further suggesting substantial shallow fluid circulation. Raised temperatures and salinities may inhibit gas hydrate formation at depth as has been suggested at other similar locations in the Gulf of Mexico. 

Continuum description of solvent dielectrics in molecular-dynamics simulations of proteins

NASA Astrophysics Data System (ADS)

Egwolf, Bernhard; Tavan, Paul

2003-02-01

We present a continuum approach for efficient and accurate calculation of reaction field forces and energies in classical molecular-dynamics (MD) simulations of proteins in water. The derivation proceeds in two steps. First, we reformulate the electrostatics of an arbitrarily shaped molecular system, which contains partially charged atoms and is embedded in a dielectric continuum representing the water. A so-called fuzzy partition is used to exactly decompose the system into partial atomic volumes. The reaction field is expressed by means of dipole densities localized at the atoms. Since these densities cannot be calculated analytically for general systems, we introduce and carefully analyze a set of approximations in a second step. These approximations allow us to represent the dipole densities by simple dipoles localized at the atoms. We derive a system of linear equations for these dipoles, which can be solved numerically by iteration. After determining the two free parameters of our approximate method we check its quality by comparisons (i) with an analytical solution, which is available for a perfectly spherical system, (ii) with forces obtained from a MD simulation of a soluble protein in water, and (iii) with reaction field energies of small molecules calculated by a finite difference method.

Influence of dielectric substrate on the responsivity of microstrip dipole-antenna-coupled infrared microbolometers.

PubMed

Codreanu, Iulian; Boreman, Glenn D

2002-04-01

We report on the influence of the dielectric substrate on the performance of microstrip dipole-antenna-coupled microbolometers. The location, the width, and the magnitude of the resonance of a printed dipole are altered when the dielectric substrate is backed by a ground plane. A thicker dielectric substrate shifts the antenna resonance toward shorter dipole lengths and leads to a stronger and slower detector response. The incorporation of an air layer into the antenna substrate further increases thermal impedance, leading to an even stronger response and shifting the antenna resonance toward longer dipole lengths.

A new discrete dipole kernel for quantitative susceptibility mapping.

PubMed

Milovic, Carlos; Acosta-Cabronero, Julio; Pinto, José Miguel; Mattern, Hendrik; Andia, Marcelo; Uribe, Sergio; Tejos, Cristian

2018-09-01

Most approaches for quantitative susceptibility mapping (QSM) are based on a forward model approximation that employs a continuous Fourier transform operator to solve a differential equation system. Such formulation, however, is prone to high-frequency aliasing. The aim of this study was to reduce such errors using an alternative dipole kernel formulation based on the discrete Fourier transform and discrete operators. The impact of such an approach on forward model calculation and susceptibility inversion was evaluated in contrast to the continuous formulation both with synthetic phantoms and in vivo MRI data. The discrete kernel demonstrated systematically better fits to analytic field solutions, and showed less over-oscillations and aliasing artifacts while preserving low- and medium-frequency responses relative to those obtained with the continuous kernel. In the context of QSM estimation, the use of the proposed discrete kernel resulted in error reduction and increased sharpness. This proof-of-concept study demonstrated that discretizing the dipole kernel is advantageous for QSM. The impact on small or narrow structures such as the venous vasculature might by particularly relevant to high-resolution QSM applications with ultra-high field MRI - a topic for future investigations. The proposed dipole kernel has a straightforward implementation to existing QSM routines. Copyright © 2018 Elsevier Inc. All rights reserved.

Real-space mapping of the strongly coupled plasmons of nanoparticle dimers.

PubMed

Kim, Deok-Soo; Heo, Jinhwa; Ahn, Sung-Hyun; Han, Sang Woo; Yun, Wan Soo; Kim, Zee Hwan

2009-10-01

We carried out the near-field optical imaging of isolated and dimerized gold nanocubes to directly investigate the strong coupling between two adjacent nanoparticles. The high-resolution (approximately 10 nm) local field maps (intensities and phases) of self-assembled nanocube dimers reveal antisymmetric plasmon modes that are starkly different from a simple superposition of two monomeric dipole plasmons, which is fully reproduced by the electrodynamics simulations. The result decisively proves that, for the closely spaced pair of nanoparticles (interparticle distance/particle size approximately 0.04), the strong Coulombic attraction between the charges at the interparticle gap dominates over the intraparticle charge oscillations, resulting in a hybridized dimer plasmon mode that is qualitatively different from those expected from a simple dipole-dipole coupling model.

Dipole and nondipole photoionization of molecular hydrogen

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

Zimmermann, B.; McKoy, V.; Southworth, S. H.

2015-05-01

We describe a theoretical approach to molecular photoionization that includes first-order corrections to the dipole approximation. The theoretical formalism is presented and applied to photoionization of H-2 over the 20-to 180-eV photon energy range. The angle-integrated cross section sigma, the electric dipole anisotropy parameter beta(e), the molecular alignment anisotropy parameter beta(m), and the first-order nondipole asymmetry parameters gamma and delta were calculated within the single-channel, static-exchange approximation. The calculated parameters are compared with previous measurements of sigma and beta(m) and the present measurements of beta(e) and gamma + 3 delta. The dipole and nondipole angular distribution parameters were determined simultaneouslymore » using an efficient, multiangle measurement technique. Good overall agreement is observed between the magnitudes and spectral variations of the calculated and measured parameters. The nondipole asymmetries of He 1s and Ne 2p photoelectrons were also measured in the course of this work.« less

Low-lying dipole resonance in neutron-rich Ne isotopes

NASA Astrophysics Data System (ADS)

Yoshida, Kenichi; van Giai, Nguyen

2008-07-01

Microscopic structure of the low-lying isovector dipole excitation mode in neutron-rich Ne26,28,30 is investigated by performing deformed quasiparticle-random-phase-approximation (QRPA) calculations. The particle-hole residual interaction is derived from a Skyrme force through a Landau-Migdal approximation. We obtain the low-lying resonance in Ne26 at around 8.6 MeV. It is found that the isovector dipole strength at Ex<10 MeV exhausts about 6.0% of the classical Thomas-Reiche-Kuhn dipole sum rule. This excitation mode is composed of several QRPA eigenmodes, one is generated by a ν(2s1/2-12p3/2) transition dominantly and the other mostly by a ν(2s1/2-12p1/2) transition. The neutron excitations take place outside of the nuclear surface reflecting the spatially extended structure of the 2s1/2 wave function. In Ne30, the deformation splitting of the giant resonance is large, and the low-lying resonance overlaps with the giant resonance.

On the Effect of Dipole-Dipole Interactions on the Quantum Statistics of Surface Plasmons in Multiparticle Spaser Systems

NASA Astrophysics Data System (ADS)

Shesterikov, A. V.; Gubin, M. Yu.; Karpov, S. N.; Prokhorov, A. V.

2018-04-01

The problem of controlling the quantum dynamics of localized plasmons has been considered in the model of a four-particle spaser composed of metallic nanoparticles and semiconductor quantum dots. Conditions for the observation of stable steady-state regimes of the formation of surface plasmons in this model have been determined in the mean-field approximation. It has been shown that the presence of strong dipole-dipole interactions between metallic nanoparticles of the spaser system leads to a considerable change in the quantum statistics of plasmons generated on the nanoparticles.

Can nature's design be improved upon? High strength, transparent nacre-like nanocomposites with double network of sacrificial cross links.

PubMed

Podsiadlo, Paul; Kaushik, Amit K; Shim, Bong Sup; Agarwal, Ashish; Tang, Zhiyong; Waas, Anthony M; Arruda, Ellen M; Kotov, Nicholas A

2008-11-20

The preparation of a high-strength and highly transparent nacre-like nanocomposite via layer-by-layer assembly technique from poly(vinyl alcohol) (PVA) and Na+-montmorillonite clay nanosheets is reported in this article. We show that a high density of weak bonding interactions between the polymer and the clay particles: hydrogen, dipole-induced dipole, and van der Waals undergoing break-reform deformations, can lead to high strength nanocomposites: sigmaUTS approximately 150 MPa and E' approximately 13 GPa. Further introduction of ionic bonds into the polymeric matrix creates a double network of sacrificial bonds which dramatically increases the mechanical properties: sigmaUTS approximately 320 MPa and E' approximately 60 GPa.

Ideal Magnetic Dipole Scattering

NASA Astrophysics Data System (ADS)

Feng, Tianhua; Xu, Yi; Zhang, Wei; Miroshnichenko, Andrey E.

2017-04-01

We introduce the concept of tunable ideal magnetic dipole scattering, where a nonmagnetic nanoparticle scatters light as a pure magnetic dipole. High refractive index subwavelength nanoparticles usually support both electric and magnetic dipole responses. Thus, to achieve ideal magnetic dipole scattering one has to suppress the electric dipole response. Such a possibility was recently demonstrated for the so-called anapole mode, which is associated with zero electric dipole scattering. By spectrally overlapping the magnetic dipole resonance with the anapole mode, we achieve ideal magnetic dipole scattering in the far field with tunable strong scattering resonances in the near infrared spectrum. We demonstrate that such a condition can be realized at least for two subwavelength geometries. One of them is a core-shell nanosphere consisting of a Au core and silicon shell. It can be also achieved in other geometries, including nanodisks, which are compatible with current nanofabrication technology.

Observation of isoscalar and isovector dipole excitations in neutron-rich 20O

NASA Astrophysics Data System (ADS)

Nakatsuka, N.; Baba, H.; Aumann, T.; Avigo, R.; Banerjee, S. R.; Bracco, A.; Caesar, C.; Camera, F.; Ceruti, S.; Chen, S.; Derya, V.; Doornenbal, P.; Giaz, A.; Horvat, A.; Ieki, K.; Inakura, T.; Imai, N.; Kawabata, T.; Kobayashi, N.; Kondo, Y.; Koyama, S.; Kurata-Nishimura, M.; Masuoka, S.; Matsushita, M.; Michimasa, S.; Million, B.; Motobayashi, T.; Murakami, T.; Nakamura, T.; Ohnishi, T.; Ong, H. J.; Ota, S.; Otsu, H.; Ozaki, T.; Saito, A.; Sakurai, H.; Scheit, H.; Schindler, F.; Schrock, P.; Shiga, Y.; Shikata, M.; Shimoura, S.; Steppenbeck, D.; Sumikama, T.; Syndikus, I.; Takeda, H.; Takeuchi, S.; Tamii, A.; Taniuchi, R.; Togano, Y.; Tscheuschner, J.; Tsubota, J.; Wang, H.; Wieland, O.; Wimmer, K.; Yamaguchi, Y.; Yoneda, K.; Zenihiro, J.

2017-05-01

The isospin characters of low-energy dipole excitations in neutron-rich unstable nucleus 20O were investigated, for the first time in unstable nuclei. Two spectra obtained from a dominant isovector probe (20O + Au) and a dominant isoscalar probe (20O + α) were compared and analyzed by the distorted-wave Born approximation to extract independently the isovector and isoscalar dipole strengths. Two known 1- states with large isovector dipole strengths at energies of 5.36(5) MeV (11-) and 6.84(7) MeV (12-) were also excited by the isoscalar probe. These two states were found to have different isoscalar dipole strengths, 2.70(32)% (11-) and 0.67(12)% (12-), respectively, in exhaustion of the isoscalar dipole-energy-weighted sum rule. The difference in isoscalar strength indicated that they have different underlying structures.

Systematics of the electric dipole response in stable tin isotopes

NASA Astrophysics Data System (ADS)

Bassauer, Sergej; von Neumann-Cosel, Peter; Tamii, Atsushi

2018-05-01

The electric dipole is an important property of heavy nuclei. Precise information on the electric dipole response provides information on the electric dipole polarisability which in turn allows to extract important constraints on neutron-skin thickness in heavy nuclei and parameters of the symmetry energy. The tin isotope chain is particularly suited for a systematic study of the dependence of the electric dipole response on neutron excess as it provides a wide mass range of accessible isotopes with little change of the underlying structure. Recently an inelastic proton scattering experiment under forward angles including 0º on 112,116,124Sn was performed at the Research Centre for Nuclear Physics (RCNP), Japan with a focus on the low-energy dipole strength and the polarisability. First results are presented here. Using data from an earlier proton scattering experiment on 120Sn the gamma strength function and level density are determined for this nucleus.

An Exact Form of Lilley's Equation with a Velocity Quadrupole/Temperature Dipole Source Term

NASA Technical Reports Server (NTRS)

Goldstein, Marvin E.

2001-01-01

There have been several attempts to introduce approximations into the exact form of Lilley's equation in order to express the source term as the sum of a quadrupole whose strength is quadratic in the fluctuating velocities and a dipole whose strength is proportional to the temperature fluctuations. The purpose of this note is to show that it is possible to choose the dependent (i.e., the pressure) variable so that this type of result can be derived directly from the Euler equations without introducing any additional approximations.

Theoretical and observational analysis of spacecraft fields

NASA Technical Reports Server (NTRS)

Neubauer, F. M.; Schatten, K. H.

1972-01-01

In order to investigate the nondipolar contributions of spacecraft magnetic fields a simple magnetic field model is proposed. This model consists of randomly oriented dipoles in a given volume. Two sets of formulas are presented which give the rms-multipole field components, for isotropic orientations of the dipoles at given positions and for isotropic orientations of the dipoles distributed uniformly throughout a cube or sphere. The statistical results for an 8 cu m cube together with individual examples computed numerically show the following features: Beyond about 2 to 3 m distance from the center of the cube, the field is dominated by an equivalent dipole. The magnitude of the magnetic moment of the dipolar part is approximated by an expression for equal magnetic moments or generally by the Pythagorean sum of the dipole moments. The radial component is generally greater than either of the transverse components for the dipole portion as well as for the nondipolar field contributions.

Cooling without contact in bilayer dipolar Fermi gases

NASA Astrophysics Data System (ADS)

Tanatar, Bilal; Renklioglu, Basak; Oktel, M. Ozgur

2016-05-01

We consider two parallel layers of dipolar ultracold Fermi gases at different temperatures and calculate the heat transfer between them. The effective interactions describing screening and correlation effects between the dipoles in a single layer are modelled within the Euler-Lagrange Fermi-hypernetted chain approximation. The random-phase approximation is employed for the interactions across the layers. We investigate the amount of transferred power between the layers as a function of the temperature difference. Energy transfer proceeds via the long-range dipole-dipole interactions. A simple thermal model is developed to investigate the feasibility of using the contactless sympathetic cooling of the ultracold polar atoms/molecules. Our calculations indicate that dipolar heat transfer is effective for typical polar molecule experiments and may be utilized as a cooling process. Supported by TUBA and TUBITAK (112T974).

Calculation of (P,T) -odd electric dipole moments for the diamagnetic atoms X129e , Y171b , H199g , R211n , and R225a

NASA Astrophysics Data System (ADS)

Dzuba, V. A.; Flambaum, V. V.; Porsev, S. G.

2009-09-01

Electric dipole moments of diamagnetic atoms of experimental interest are calculated using the relativistic Hartree-Fock and random-phase approximation methods, the many-body perturbation theory, and the configuration-interaction technique. We consider (P,T) -odd interactions, which give rise to atomic electric dipole moment in the second order of the perturbation theory. These include nuclear Schiff moment, (P,T) -odd electron-nucleon interaction, and electron electric dipole moment. Interpretation of an experimental constraint of a permanent electric dipole moment of H199g [W. C. Griffith, M. D. Swallows, T. H. Loftus, M. V. Romalis, B. R. Heckel, and E. N. Fortson, Phys. Rev. Lett. 102, 101601 (2009)] is discussed.

Magic tilt angle for stabilizing two-dimensional solitons by dipole-dipole interactions

NASA Astrophysics Data System (ADS)

Chen, Xing-You; Chuang, You-Lin; Lin, Chun-Yan; Wu, Chien-Ming; Li, Yongyao; Malomed, Boris A.; Lee, Ray-Kuang

2017-10-01

In the framework of the Gross-Pitaevskii equation, we study the formation and stability of effectively two-dimensional solitons in dipolar Bose-Einstein condensates (BECs), with dipole moments polarized at an arbitrary angle θ relative to the direction normal to the system's plane. Using numerical methods and the variational approximation, we demonstrate that unstable Townes solitons, created by the contact attractive interaction, may be completely stabilized (with an anisotropic shape) by the dipole-dipole interaction (DDI), in the interval θcr<θ ≤π /2 . The stability boundary θcr weakly depends on the relative strength of the DDI, remaining close to the magic angle θm=arccos(1 /√{3 }) . The results suggest that DDIs provide a generic mechanism for the creation of stable BEC solitons in higher dimensions.

Electric dipole strength and dipole polarizability in 48Ca within a fully self-consistent second random-phase approximation

NASA Astrophysics Data System (ADS)

Gambacurta, D.; Grasso, M.; Vasseur, O.

2018-02-01

The second random-phase-approximation model corrected by a subtraction procedure designed to cure double counting, instabilities, and ultraviolet divergences, is employed for the first time to analyze the dipole strength and polarizability in 48Ca. All the terms of the residual interaction are included, leading to a fully self-consistent scheme. Results are illustrated with two Skyrme parametrizations, SGII and SLy4. Those obtained with the SGII interaction are particularly satisfactory. In this case, the low-lying strength below the neutron threshold is well reproduced and the giant dipole resonance is described in a very satisfactory way especially in its spreading and fragmentation. Spreading and fragmentation are produced in a natural way within such a theoretical model by the coupling of 1 particle-1 hole and 2 particle-2 hole configurations. Owing to this feature, we may provide for the electric polarizability as a function of the excitation energy a curve with a similar slope around the centroid energy of the giant resonance compared to the corresponding experimental results. This represents a considerable improvement with respect to previous theoretical predictions obtained with the random-phase approximation or with several ab-initio models. In such cases, the spreading width of the excitation cannot be reproduced and the polarizability as a function of the excitation energy displays a stiff increase around the predicted centroid energy of the giant resonance.

Linear response coupled cluster theory with the polarizable continuum model within the singles approximation for the solvent response.

PubMed

Caricato, Marco

2018-04-07

We report the theory and the implementation of the linear response function of the coupled cluster (CC) with the single and double excitations method combined with the polarizable continuum model of solvation, where the correlation solvent response is approximated with the perturbation theory with energy and singles density (PTES) scheme. The singles name is derived from retaining only the contribution of the CC single excitation amplitudes to the correlation density. We compare the PTES working equations with those of the full-density (PTED) method. We then test the PTES scheme on the evaluation of excitation energies and transition dipoles of solvated molecules, as well as of the isotropic polarizability and specific rotation. Our results show a negligible difference between the PTED and PTES schemes, while the latter affords a significantly reduced computational cost. This scheme is general and can be applied to any solvation model that includes mutual solute-solvent polarization, including explicit models. Therefore, the PTES scheme is a competitive approach to compute response properties of solvated systems using CC methods.

Linear response coupled cluster theory with the polarizable continuum model within the singles approximation for the solvent response

NASA Astrophysics Data System (ADS)

Caricato, Marco

2018-04-01

We report the theory and the implementation of the linear response function of the coupled cluster (CC) with the single and double excitations method combined with the polarizable continuum model of solvation, where the correlation solvent response is approximated with the perturbation theory with energy and singles density (PTES) scheme. The singles name is derived from retaining only the contribution of the CC single excitation amplitudes to the correlation density. We compare the PTES working equations with those of the full-density (PTED) method. We then test the PTES scheme on the evaluation of excitation energies and transition dipoles of solvated molecules, as well as of the isotropic polarizability and specific rotation. Our results show a negligible difference between the PTED and PTES schemes, while the latter affords a significantly reduced computational cost. This scheme is general and can be applied to any solvation model that includes mutual solute-solvent polarization, including explicit models. Therefore, the PTES scheme is a competitive approach to compute response properties of solvated systems using CC methods.

Solvent effects in time-dependent self-consistent field methods. I. Optical response calculations

DOE PAGES

Bjorgaard, J. A.; Kuzmenko, V.; Velizhanin, K. A.; ...

2015-01-22

In this study, we implement and examine three excited state solvent models in time-dependent self-consistent field methods using a consistent formalism which unambiguously shows their relationship. These are the linear response, state specific, and vertical excitation solvent models. Their effects on energies calculated with the equivalent of COSMO/CIS/AM1 are given for a set of test molecules with varying excited state charge transfer character. The resulting solvent effects are explained qualitatively using a dipole approximation. It is shown that the fundamental differences between these solvent models are reflected by the character of the calculated excitations.

Atom-Pair Kinetics with Strong Electric-Dipole Interactions.

PubMed

Thaicharoen, N; Gonçalves, L F; Raithel, G

2016-05-27

Rydberg-atom ensembles are switched from a weakly to a strongly interacting regime via adiabatic transformation of the atoms from an approximately nonpolar into a highly dipolar quantum state. The resultant electric dipole-dipole forces are probed using a device akin to a field ion microscope. Ion imaging and pair-correlation analysis reveal the kinetics of the interacting atoms. Dumbbell-shaped pair-correlation images demonstrate the anisotropy of the binary dipolar force. The dipolar C_{3} coefficient, derived from the time dependence of the images, agrees with the value calculated from the permanent electric-dipole moment of the atoms. The results indicate many-body dynamics akin to disorder-induced heating in strongly coupled particle systems.

NLO evolution of color dipoles in N=4 SYM

DOE PAGES

Chirilli, Giovanni A.; Balitsky, Ian

2009-07-04

Here, high-energy behavior of amplitudes in a gauge theory can be reformulated in terms of the evolution of Wilson-line operators. In the leading logarithmic approximation it is given by the conformally invariant BK equation for the evolution of color dipoles. In QCD, the next-to-leading order BK equation has both conformal and non-conformal parts, the latter providing the running of the coupling constant. To separate the conformally invariant effects from the running-coupling effects, we calculate the NLO evolution of the color dipoles in the conformalmore » $${\\cal N}$$=4 SYM theory. We define the "composite dipole operator" with the rapidity cutoff preserving conformal invariance.« less

A path integral approach to the full Dicke model with dipole-dipole interaction

NASA Astrophysics Data System (ADS)

Aparicio Alcalde, M.; Stephany, J.; Svaiter, N. F.

2011-12-01

We consider the full Dicke spin-boson model composed by a single bosonic mode and an ensemble of N identical two-level atoms with different couplings for the resonant and anti-resonant interaction terms, and incorporate a dipole-dipole interaction between the atoms. Assuming that the system is in thermal equilibrium with a reservoir at temperature β-1, we compute the free energy in the thermodynamic limit N → ∞ in the saddle-point approximation to the path integral and determine the critical temperature for the super-radiant phase transition. In the zero temperature limit, we recover the critical coupling of the quantum phase transition, presented in the literature.

Circular current loops, magnetic dipoles and spherical harmonic analysis.

USGS Publications Warehouse

Alldredge, L.R.

1980-01-01

Spherical harmonic analysis (SHA) is the most used method of describing the Earth's magnetic field, even though spherical harmonic coefficients (SHC) almost completely defy interpretation in terms of real sources. Some moderately successful efforts have been made to represent the field in terms of dipoles placed in the core in an effort to have the model come closer to representing real sources. Dipole sources are only a first approximation to the real sources which are thought to be a very complicated network of electrical currents in the core of the Earth. -Author

Half wavelength dipole antennas over stratified media

NASA Technical Reports Server (NTRS)

Latorraca, G. A.

1972-01-01

Theoretical solutions of the fields induced by half-wavelength, horizontal, electric field dipoles (HEDS) are determined based on studies of infinitesimal, horizontal, electric field dipoles over low loss plane-stratified media. To determine these solutions, an approximation to the current distribution of a half-wavelength HED is derived and experimentally verified. Traverse and antenna measurements obtained on the Athabasca Glacier in the summer of 1971 are related to the characteristics of the transmitting antenna design, and the measurement techniques and field equipment used in the glacier trials are described and evaluated.

Effective Mass Calculations for Two-dimensional Gas of Dipolar Fermions

NASA Astrophysics Data System (ADS)

Seydi, I.; Abedinpour, S. H.; Tanatar, B.

2017-06-01

We consider a two-dimensional system of ultracold dipolar fermions with dipole moments aligned in the perpendicular direction. We use the static structure factor information from Fermi-Hypernetted-Chain calculations to obtain the effective many-body dipole-dipole interaction and calculate the many-body effective mass of the system within the G0W approximation to the self-energy. A large cancellation between different contributions to the self-energy results in a weak dependence of the effective mass on the interaction strength over a large range of coupling constants.

Gyrokinetic simulations of turbulent transport in a ring dipole plasma.

PubMed

Kobayashi, Sumire; Rogers, Barrett N; Dorland, William

2009-07-31

Gyrokinetic flux-tube simulations of turbulent transport due to small-scale entropy modes are presented in a ring-dipole magnetic geometry relevant to the Columbia-MIT levitated dipole experiment (LDX) [J. Kesner, Plasma Phys. J. 23, 742 (1997)]. Far from the current ring, the dipolar magnetic field leads to strong parallel variations, while close to the ring the system becomes nearly uniform along circular magnetic field lines. The transport in these two limits are found to be quantitatively similar given an appropriate normalization based on the local out-board parameters. The transport increases strongly with the density gradient, and for small eta=L(n)/L(T)<1, T(i) approximately T(e), and typical LDX parameters, can reach large levels. Consistent with linear theory, temperature gradients are stabilizing, and for T(i) approximately T(e) can completely cut off the transport when eta greater or similar to 0.6.

Relativistic Coulomb Excitation within the Time Dependent Superfluid Local Density Approximation

NASA Astrophysics Data System (ADS)

Stetcu, I.; Bertulani, C. A.; Bulgac, A.; Magierski, P.; Roche, K. J.

2015-01-01

Within the framework of the unrestricted time-dependent density functional theory, we present for the first time an analysis of the relativistic Coulomb excitation of the heavy deformed open shell nucleus 238U. The approach is based on the superfluid local density approximation formulated on a spatial lattice that can take into account coupling to the continuum, enabling self-consistent studies of superfluid dynamics of any nuclear shape. We compute the energy deposited in the target nucleus as a function of the impact parameter, finding it to be significantly larger than the estimate using the Goldhaber-Teller model. The isovector giant dipole resonance, the dipole pygmy resonance, and giant quadrupole modes are excited during the process. The one-body dissipation of collective dipole modes is shown to lead a damping width Γ↓≈0.4 MeV and the number of preequilibrium neutrons emitted has been quantified.

Relativistic Coulomb excitation within the time dependent superfluid local density approximation

DOE PAGES

Stetcu, I.; Bertulani, C. A.; Bulgac, A.; ...

2015-01-06

Within the framework of the unrestricted time-dependent density functional theory, we present for the first time an analysis of the relativistic Coulomb excitation of the heavy deformed open shell nucleus 238U. The approach is based on the superfluid local density approximation formulated on a spatial lattice that can take into account coupling to the continuum, enabling self-consistent studies of superfluid dynamics of any nuclear shape. We compute the energy deposited in the target nucleus as a function of the impact parameter, finding it to be significantly larger than the estimate using the Goldhaber-Teller model. The isovector giant dipole resonance, themore » dipole pygmy resonance, and giant quadrupole modes are excited during the process. As a result, the one-body dissipation of collective dipole modes is shown to lead a damping width Γ↓≈0.4 MeV and the number of preequilibrium neutrons emitted has been quantified.« less

Continuous millennial decrease of the Earth's magnetic axial dipole

NASA Astrophysics Data System (ADS)

Poletti, Wilbor; Biggin, Andrew J.; Trindade, Ricardo I. F.; Hartmann, Gelvam A.; Terra-Nova, Filipe

2018-01-01

Since the establishment of direct estimations of the Earth's magnetic field intensity in the first half of the nineteenth century, a continuous decay of the axial dipole component has been observed and variously speculated to be linked to an imminent reversal of the geomagnetic field. Furthermore, indirect estimations from anthropologically made materials and volcanic derivatives suggest that this decrease began significantly earlier than direct measurements have been available. Here, we carefully reassess the available archaeointensity dataset for the last two millennia, and show a good correspondence between direct (observatory/satellite) and indirect (archaeomagnetic) estimates of the axial dipole moment creating, in effect, a proxy to expand our analysis back in time. Our results suggest a continuous linear decay as the most parsimonious long-term description of the axial dipole variation for the last millennium. We thus suggest that a break in the symmetry of axial dipole moment advective sources occurred approximately 1100 years earlier than previously described. In addition, based on the observed dipole secular variation timescale, we speculate that the weakening of the axial dipole may end soon.

Non-linear non-local molecular electrodynamics with nano-optical fields.

PubMed

Chernyak, Vladimir Y; Saurabh, Prasoon; Mukamel, Shaul

2015-10-28

The interaction of optical fields sculpted on the nano-scale with matter may not be described by the dipole approximation since the fields may vary appreciably across the molecular length scale. Rather than incrementally adding higher multipoles, it is advantageous and more physically transparent to describe the optical process using non-local response functions that intrinsically include all multipoles. We present a semi-classical approach for calculating non-local response functions based on the minimal coupling Hamiltonian. The first, second, and third order response functions are expressed in terms of correlation functions of the charge and the current densities. This approach is based on the gauge invariant current rather than the polarization, and on the vector potential rather than the electric and magnetic fields.

Collisional excitation of the highly excited hydrogen atoms in the dipole form of the semiclassical impact parameter and Born approximations

NASA Technical Reports Server (NTRS)

Omidvar, K.

1971-01-01

Expressions for the excitation cross section of the highly excited states of the hydrogenlike atoms by fast charged particles have been derived in the dipole approximation of the semiclassical impact parameter and the Born approximations, making use of a formula for the asymptotic expansion of the oscillator strength of the hydrogenlike atoms given by Menzel. When only the leading term in the asymptotic expansion is retained, the expression for the cross section becomes identical to the expression obtained by the method of the classical collision and correspondence principle given by Percival and Richards. Comparisons are made between the Bethe coefficients obtained here and the Bethe coefficients of the Born approximation for transitions where the Born calculation is available. Satisfactory agreement is obtained only for n yields n + 1 transitions, with n the principal quantum number of the excited state.

Polymer chain collapse induced by many-body dipole correlations.

PubMed

Budkov, Yu A; Kalikin, N N; Kolesnikov, A L

2017-04-01

We present a simple analytical theory of a flexible polymer chain dissolved in a good solvent, carrying permanent freely oriented dipoles on the monomers. We take into account the dipole correlations within the random phase approximation (RPA), as well as a dielectric heterogeneity in the internal polymer volume relative to the bulk solution. We demonstrate that the dipole correlations of monomers can be taken into account as pairwise ones only when the polymer chain is in a coil conformation. In this case the dipole correlations manifest themselves through the Keesom interactions of the permanent dipoles. On the other hand, the dielectric heterogeneity effect (dielectric mismatch effect) leads to the effective interaction between the monomers of the polymeric coil. Both of these effects can be taken into account by renormalizing the second virial coefficient of the monomer-monomer volume interactions. We establish that in the case when the solvent dielectric permittivity exceeds the dielectric permittivity of the polymeric material, the dielectric mismatch effect competes with the dipole attractive interactions, leading to polymer coil expansion. In the opposite case, both the dielectric mismatch effect and the dipole attractive interaction lead to the polymer coil collapse. We analyse the coil-globule transition caused by the dipole correlations of monomers within the many-body theory. We demonstrate that accounting for the dipole correlations higher than the pairwise ones smooths this pure electrostatics driven coil-globule transition of the polymer chain.

Non-perturbative theory of dispersion interactions

NASA Astrophysics Data System (ADS)

Boström, M.; Thiyam, P.; Persson, C.; Parsons, D. F.; Buhmann, S. Y.; Brevik, I.; Sernelius, Bo E.

2015-03-01

Some open questions exist with fluctuation-induced forces between extended dipoles. Conventional intuition derives from large-separation perturbative approximations to dispersion force theory. Here, we present a full non-perturbative theory. In addition, we discuss how one can take into account finite dipole size corrections. It is of fundamental value to investigate the limits of validity of the perturbative dispersion force theory.

Do large rate coefficients for ion-polar neutral reactions have a serious effect on chemical models of dense clouds?

NASA Technical Reports Server (NTRS)

Herbst, E.; Leung, C. M.

1986-01-01

In order to incorporate large ion-polar neutral rate coefficients into existing gas phase reaction networks, it is necessary to utilize simplified theoretical treatments because of the significant number of rate coefficients needed. The authors have used two simple theoretical treatments: the locked dipole approach of Moran and Hamill for linear polar neutrals and the trajectory scaling approach of Su and Chesnavich for nonlinear polar neutrals. The former approach is suitable for linear species because in the interstellar medium these are rotationally relaxed to a large extent and the incoming charged reactants can lock their dipoles into the lowest energy configuration. The latter approach is a better approximation for nonlinear neutral species, in which rotational relaxation is normally less severe and the incoming charged reactants are not as effective at locking the dipoles. The treatments are in reasonable agreement with more detailed long range theories and predict an inverse square root dependence on kinetic temperature for the rate coefficient. Compared with the locked dipole method, the trajectory scaling approach results in rate coefficients smaller by a factor of approximately 2.5.

Cavity QED analysis of an exciton-plasmon hybrid molecule via the generalized nonlocal optical response method

NASA Astrophysics Data System (ADS)

Hapuarachchi, Harini; Premaratne, Malin; Bao, Qiaoliang; Cheng, Wenlong; Gunapala, Sarath D.; Agrawal, Govind P.

2017-06-01

A metal nanoparticle coupled to a semiconductor quantum dot forms a tunable hybrid system which exhibits remarkable optical phenomena. Small metal nanoparticles possess nanocavitylike optical concentration capabilities due to the presence of strong dipolar excitation modes in the form of localized surface plasmons. Semiconductor quantum dots have strong luminescent capabilities widely used in many applications such as biosensing. When a quantum dot is kept in the vicinity of a metal nanoparticle, a dipole-dipole coupling occurs between the two nanoparticles giving rise to various optical signatures in the scattered spectra. This coupling makes the two nanoparticles behave like a single hybrid molecule. Hybrid molecules made of metal nanoparticles (MNPs) and quantum dots (QDs) under the influence of an external driving field have been extensively studied in literature, using the local response approximation (LRA). However, such previous work in this area was not adequate to explain some experimental observations such as the size-dependent resonance shift of metal nanoparticles which becomes quite significant with decreasing diameter. The nonlocal response of metallic nanostructures which is hitherto disregarded by such studies is a main reason for such nonclassical effects. The generalized nonlocal optical response (GNOR) model provides a computationally less-demanding path to incorporate such properties into the theoretical models. It allows unified theoretical explanation of observed experimental phenomena which previously seemed to require ab initio microscopic theory. In this paper, we analyze the hybrid molecule in an external driving field as an open quantum system using a cavity-QED approach. In the process, we quantum mechanically model the dipole moment operator and the dipole response field of the metal nanoparticle taking the nonlocal effects into account. We observe that the spectra resulting from the GNOR based model effectively demonstrate the experimentally observed size dependent amplitude scaling, linewidth broadening, and resonance shift phenomena compared to the respective LRA counterparts. Then, we provide a comparison between our suggested GNOR based cavity-QED model and the conventional LRA model, where it becomes evident that our analytical model provides a close match to the experimentally suggested behavior. Furthermore, we show that the Rayleigh scattering spectra of the MNP-QD hybrid molecule possess an asymmetric Fano interference pattern that is tunable to suit various applications.

Non-free gas of dipoles of non-singular screw dislocations and the shear modulus near the melting

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

Malyshev, Cyril, E-mail: malyshev@pdmi.ras.ru

2014-12-15

The behavior of the shear modulus caused by proliferation of dipoles of non-singular screw dislocations with finite-sized core is considered. The representation of two-dimensional Coulomb gas with smoothed-out coupling is used, and the stress–stress correlation function is calculated. A convolution integral expressed in terms of the modified Bessel function K{sub 0} is derived in order to obtain the shear modulus in approximation of interacting dipoles. Implications are demonstrated for the shear modulus near the melting transition which are due to the singularityless character of the dislocations. - Highlights: • Thermodynamics of dipoles of non-singular screw dislocations is studied below themore » melting. • The renormalization of the shear modulus is obtained for interacting dipoles. • Dependence of the shear modulus on the system scales is presented near the melting.« less

Calculating far-field radiated sound pressure levels from NASTRAN output

NASA Technical Reports Server (NTRS)

Lipman, R. R.

1986-01-01

FAFRAP is a computer program which calculates far field radiated sound pressure levels from quantities computed by a NASTRAN direct frequency response analysis of an arbitrarily shaped structure. Fluid loading on the structure can be computed directly by NASTRAN or an added-mass approximation to fluid loading on the structure can be used. Output from FAFRAP includes tables of radiated sound pressure levels and several types of graphic output. FAFRAP results for monopole and dipole sources compare closely with an explicit calculation of the radiated sound pressure level for those sources.

Optical properties of metal nanoparticles embedded in amorphous silicon analysed using discrete dipole approximation

NASA Astrophysics Data System (ADS)

Fantoni, Alessandro; Fernandes, Miguel; Vygranenko, Yuri; Vieira, Manuela; Oliveira-Silva, Rui P.; Prazeres, D. M. F.; Ribeiro, Ana P. C.; Alegria, Elisabete C. B. A.

2018-02-01

Localized surface plasmons (LSP) can be excited in metal nanoparticles (NP) by UV, visible or NIR light and are described as coherent oscillation of conduction electrons. Taking advantage of the tunable optical properties of NPs, we propose the realization of a plasmonic structure, based on the LSP interaction of NP with an embedding matrix of amorphous silicon. This study is directed to define the characteristics of NP and substrate necessary to the development of a LSP proteomics sensor that, once provided immobilized antibodies on its surface, will screen the concentration of selected antigens through the determination of LSPR spectra and peaks of light absorption. Metals of interest for NP composition are: Aluminium and Gold. Recent advances in nanoparticle production techniques allow almost full control over shapes and size, permitting full control over their optical and plasmonic properties and, above all, over their responsive spectra. Analytical solution is only possible for simple NP geometries, therefore our analysis, is realized recurring to computer simulation using the Discrete Dipole Approximation method (DDA). In this work we use the free software DDSCAT to study the optical properties of metal nanoparticles embedded in an amorphous silicon matrix, as a function of size, shape, aspect-ratio and metal type. Experimental measurements realized with arrays of metal nanoparticles are compared with the simulations.

Two-color above-threshold and two-photon sequential double ionization beyond the dipole approximation

NASA Astrophysics Data System (ADS)

Grum-Grzhimailo, A. N.; Gryzlova, E. V.; Kuzmina, E. I.; Chetverkina, A. S.; Strakhova, S. I.

2015-04-01

Two nonlinear atomic photoprocesses are theoretically considered with the emphasis on the photoelectron angular distributions and their modifications due to violation of the dipole approximation: sequential two-photon double ionization and two-color above threshold ionization. These reactions are now accessible with X-ray free electron lasers. Both processes are exemplified by the ionization of krypton: from the 4p shell in the sequential two-photon double ionization and from the 2s shell in the two-color above-threshold ionization, which are compared to the Ar(3p) and Ne(1s) ionization, respectively. Noticeable nondipole effects are predicted.

NLO evolution of color dipole

DOE PAGES

Balitsky, Ian; Chirilli, Giovanni A.

2008-09-01

The small-x deep inelastic scattering in the saturation region is governed by the non-linear evolution of Wilson-line operators. In the leading logarithmic approximation it is given by the BK equation for the evolution of color dipoles. In the next-to-leading order the BK equation gets contributions from quark and gluon loops as well as from the tree gluon diagrams with quadratic and cubic nonlinearities.

Sum Rule for a Schiff-Like Dipole Moment

NASA Astrophysics Data System (ADS)

Raduta, A. A.; Budaca, R.

The energy-weighted sum rule for an electric dipole transition operator of a Schiff type differs from the Thomas-Reiche-Kuhn (TRK) sum rule by several corrective terms which depend on the number of system components, N. For illustration the formalism was applied to the case of Na clusters. One concludes that the random phase approximation (RPA) results for Na clusters obey the modified TRK sum rule.

Determination of ground and excited state dipole moments via electronic Stark spectroscopy: 5-methoxyindole

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

Wilke, Josefin; Wilke, Martin; Schmitt, Michael, E-mail: mschmitt@uni-duesseldorf.de

2016-01-28

The dipole moments of the ground and lowest electronically excited singlet state of 5-methoxyindole have been determined by means of optical Stark spectroscopy in a molecular beam. The resulting spectra arise from a superposition of different field configurations, one with the static electric field almost parallel to the polarization of the exciting laser radiation, the other nearly perpendicular. Each field configuration leads to different intensities in the rovibronic spectrum. With an automated evolutionary algorithm approach, the spectra can be fit and the ratio of both field configurations can be determined. A simultaneous fit of two spectra with both field configurationsmore » improved the precision of the dipole moment determination by a factor of two. We find a reduction of the absolute dipole moment from 1.59(3) D to 1.14(6) D upon electronic excitation to the lowest electronically excited singlet state. At the same time, the dipole moment orientation rotates by 54{sup ∘} showing the importance of the determination of the dipole moment components. The dipole moment in the electronic ground state can approximately be obtained from a vector addition of the indole and the methoxy group dipole moments. However, in the electronically excited state, vector addition completely fails to describe the observed dipole moment. Several reasons for this behavior are discussed.« less

Cosmic microwave background dipole spectrum measured by the COBE FIRAS instrument

NASA Technical Reports Server (NTRS)

Fixsen, D. J.; Cheng, E. S.; Cottingham, D. A.; Eplee, R. E., Jr.; Isaacman, R. B.; Mather, J. C.; Meyer, S. S.; Noerdlinger, P. D.; Shafer, R. A.; Weiss, R.

1994-01-01

The Far-Infrared Absolute Spectrophotometer (FIRAS) instrument on the Cosmic Background Explorer (COBE) has determined the dipole spectrum of the cosmic microwave background radiation (CMBR) from 2 to 20/cm. For each frequency the signal is decomposed by fitting to a monopole, a dipole, and a Galactic template for approximately 60% of the sky. The overall dipole spectrum fits the derivative of a Planck function with an amplitude of 3.343 +/- 0.016 mK (95% confidence level), a temperature of 2.714 +/- 0.022 K (95% confidence level), and an rms deviation of 6 x 10(exp -9) ergs/sq cm/s/sr cm limited by a detector and cosmic-ray noise. The monopole temperature is consistent with that determined by direct measurement in the accompanying article by Mather et al.

Interior and exterior sound field control using general two-dimensional first-order sources.

PubMed

Poletti, M A; Abhayapala, T D

2011-01-01

Reproduction of a given sound field interior to a circular loudspeaker array without producing an undesirable exterior sound field is an unsolved problem over a broadband of frequencies. At low frequencies, by implementing the Kirchhoff-Helmholtz integral using a circular discrete array of line-source loudspeakers, a sound field can be recreated within the array and produce no exterior sound field, provided that the loudspeakers have azimuthal polar responses with variable first-order responses which are a combination of a two-dimensional (2D) monopole and a radially oriented 2D dipole. This paper examines the performance of circular discrete arrays of line-source loudspeakers which also include a tangential dipole, providing general variable-directivity responses in azimuth. It is shown that at low frequencies, the tangential dipoles are not required, but that near and above the Nyquist frequency, the tangential dipoles can both improve the interior accuracy and reduce the exterior sound field. The additional dipoles extend the useful range of the array by around an octave.

Extinction efficiencies from DDA calculations solved for finite circular cylinders and disks

NASA Technical Reports Server (NTRS)

Withrow, J. R.; Cox, S. K.

1993-01-01

One of the most commonly noted uncertainties with respect to the modeling of cirrus clouds and their effect upon the planetary radiation balance is the disputed validity of the use of Mie scattering results as an approximation to the scattering results of the hexagonal plates and columns found in cirrus clouds. This approximation has historically been a kind of default, a result of the lack of an appropriate analytical solution of Maxwell's equations to particles other than infinite cylinders and spheroids. Recently, however, the use of such approximate techniques as the Discrete Dipole Approximation has made scattering solutions on such particles a computationally intensive but feasible possibility. In this study, the Discrete Dipole Approximation (DDA) developed by Flatau (1992) is used to find such solutions for homogeneous, circular cylinders and disks. This can serve to not only assess the validity of the current radiative transfer schemes which are available for the study of cirrus but also to extend the current approximation of equivalent spheres to an approximation of second order, homogeneous finite circular cylinders and disks. The results will be presented in the form of a single variable, the extinction efficiency.

Core-core and core-valence correlation

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.; Taylor, Peter R.

1988-01-01

The effect of 1s core correlation on properties and energy separations are analyzed using full configuration-interaction (FCI) calculations. The Be1S - 1P, the C 3P - 5S,m and CH(+) 1Sigma(+) - 1Pi separations, and CH(+) spectroscopic constants, dipole moment, and 1Sigma(+) - 1Pi transition dipole moment have been studied. The results of the FCI calculations are compared to those obtained using approximate methods.

Separation of Pygmy Dipole and M1 Resonances in Zr90 by a High-Resolution Inelastic Proton Scattering Near 0°

NASA Astrophysics Data System (ADS)

Iwamoto, C.; Utsunomiya, H.; Tamii, A.; Akimune, H.; Nakada, H.; Shima, T.; Yamagata, T.; Kawabata, T.; Fujita, Y.; Matsubara, H.; Shimbara, Y.; Nagashima, M.; Suzuki, T.; Fujita, H.; Sakuda, M.; Mori, T.; Izumi, T.; Okamoto, A.; Kondo, T.; Bilgier, B.; Kozer, H. C.; Lui, Y.-W.; Hatanaka, K.

2012-06-01

A high-resolution measurement of inelastic proton scattering off Zr90 near 0° was performed at 295 MeV with a focus on a pronounced strength previously reported in the low-energy tail of giant dipole resonance. A forest of fine structure was observed in the excitation energy region 7-12 MeV. A multipole decomposition analysis of the angular distribution for the forest was carried out using the ECIS95 distorted-wave Born approximation code with the Hartree-Fock plus random-phase approximation model of E1 and M1 transition densities and inclusion of E1 Coulomb excitation. The analysis separated pygmy dipole and M1 resonances in the forest at EPDR=9.15±0.18MeV with ΓPDR=2.91±0.64MeV and at EM1=9.53±0.06MeV with ΓM1=2.70±0.17MeV in the Lorentzian function, respectively. The B(E1)↑ value for pygmy dipole resonance over 7-11 MeV is 0.75±0.08e2fm2, which corresponds to 2.1±0.2% of the Thomas-Reiche-Kuhn sum rule.

Morphology and mixing state of aged soot particles at a remote marine free troposphere site: Implications for optical properties

DOE PAGES

China, Swarup; Scarnato, Barbara; Owen, Robert C.; ...

2015-01-14

The radiative properties of soot particles depend on their morphology and mixing state, but their evolution during transport is still elusive. In this paper, we report observations from an electron microscopy analysis of individual particles transported in the free troposphere over long distances to the remote Pico Mountain Observatory in the Azores in the North Atlantic. Approximately 70% of the soot particles were highly compact and of those 26% were thinly coated. Discrete dipole approximation simulations indicate that this compaction results in an increase in soot single scattering albedo by a factor of ≤2.17. The top of the atmosphere directmore » radiative forcing is typically smaller for highly compact than mass-equivalent lacy soot. Lastly, the forcing estimated using Mie theory is within 12% of the forcing estimated using the discrete dipole approximation for a high surface albedo, implying that Mie calculations may provide a reasonable approximation for compact soot above remote marine clouds.« less

Multi-layer Lanczos iteration approach to calculations of vibrational energies and dipole transition intensities for polyatomic molecules

DOE PAGES

Yu, Hua-Gen

2015-01-28

We report a rigorous full dimensional quantum dynamics algorithm, the multi-layer Lanczos method, for computing vibrational energies and dipole transition intensities of polyatomic molecules without any dynamics approximation. The multi-layer Lanczos method is developed by using a few advanced techniques including the guided spectral transform Lanczos method, multi-layer Lanczos iteration approach, recursive residue generation method, and dipole-wavefunction contraction. The quantum molecular Hamiltonian at the total angular momentum J = 0 is represented in a set of orthogonal polyspherical coordinates so that the large amplitude motions of vibrations are naturally described. In particular, the algorithm is general and problem-independent. An applicationmore » is illustrated by calculating the infrared vibrational dipole transition spectrum of CH₄ based on the ab initio T8 potential energy surface of Schwenke and Partridge and the low-order truncated ab initio dipole moment surfaces of Yurchenko and co-workers. A comparison with experiments is made. The algorithm is also applicable for Raman polarizability active spectra.« less

Simulating the cold dark matter-neutrino dipole with TianNu

DOE PAGES

Inman, Derek; Yu, Hao-Ran; Zhu, Hong-Ming; ...

2017-04-20

Measurements of neutrino mass in cosmological observations rely on two-point statistics that are hindered by significant degeneracies with the optical depth and galaxy bias. The relative velocity effect between cold dark matter and neutrinos induces a large scale dipole in the matter density field and may be able to provide orthogonal constraints to standard techniques. In this paper, we numerically investigate this dipole in the TianNu simulation, which contains cold dark matter and 50 meV neutrinos. We first compute the dipole using a new linear response technique where we treat the displacement caused by the relative velocity as a phasemore » in Fourier space and then integrate the matter power spectrum over redshift. Then, we compute the dipole numerically in real space using the simulation density and velocity fields. We find excellent agreement between the linear response and N-body methods. Finally, utilizing the dipole as an observational tool requires two tracers of the matter distribution that are differently biased with respect to the neutrino density.« less

Fingering instabilities and pattern formation in a two-component dipolar Bose-Einstein condensate

NASA Astrophysics Data System (ADS)

Xi, Kui-Tian; Byrnes, Tim; Saito, Hiroki

2018-02-01

We study fingering instabilities and pattern formation at the interface of an oppositely polarized two-component Bose-Einstein condensate with strong dipole-dipole interactions in three dimensions. It is shown that the rotational symmetry is spontaneously broken by fingering instability when the dipole-dipole interactions are strengthened. Frog-shaped and mushroom-shaped patterns emerge during the dynamics due to the dipolar interactions. We also demonstrate the spontaneous density modulation and domain growth of a two-component dipolar BEC in the dynamics. Bogoliubov analyses in the two-dimensional approximation are performed, and the characteristic lengths of the domains are estimated analytically. Patterns resembling those in magnetic classical fluids are modulated when the number ratio of atoms, the trap ratio of the external potential, or tilted polarization with respect to the z direction is varied.

Improvement of solar-cycle prediction: Plateau of solar axial dipole moment

NASA Astrophysics Data System (ADS)

Iijima, H.; Hotta, H.; Imada, S.; Kusano, K.; Shiota, D.

2017-11-01

Aims: We report the small temporal variation of the axial dipole moment near the solar minimum and its application to the solar-cycle prediction by the surface flux transport (SFT) model. Methods: We measure the axial dipole moment using the photospheric synoptic magnetogram observed by the Wilcox Solar Observatory (WSO), the ESA/NASA Solar and Heliospheric Observatory Michelson Doppler Imager (MDI), and the NASA Solar Dynamics Observatory Helioseismic and Magnetic Imager (HMI). We also use the SFT model for the interpretation and prediction of the observed axial dipole moment. Results: We find that the observed axial dipole moment becomes approximately constant during the period of several years before each cycle minimum, which we call the axial dipole moment plateau. The cross-equatorial magnetic flux transport is found to be small during the period, although a significant number of sunspots are still emerging. The results indicate that the newly emerged magnetic flux does not contribute to the build up of the axial dipole moment near the end of each cycle. This is confirmed by showing that the time variation of the observed axial dipole moment agrees well with that predicted by the SFT model without introducing new emergence of magnetic flux. These results allow us to predict the axial dipole moment at the Cycle 24/25 minimum using the SFT model without introducing new flux emergence. The predicted axial dipole moment at the Cycle 24/25 minimum is 60-80 percent of Cycle 23/24 minimum, which suggests the amplitude of Cycle 25 is even weaker than the current Cycle 24. Conclusions: The plateau of the solar axial dipole moment is an important feature for the longer-term prediction of the solar cycle based on the SFT model.

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

Campione, Salvatore; Warne, Larry K.; Basilio, Lorena I.

In this paper we develop a fully-retarded, dipole approximation model to estimate the effective polarizabilities of a dimer made of dielectric resonators. They are computed from the polarizabilities of the two resonators composing the dimer. We analyze the situation of full-cubes as well as split-cubes, which have been shown to exhibit overlapping electric and magnetic resonances. We compare the effective dimer polarizabilities to ones retrieved via full-wave simulations as well as ones computed via a quasi-static, dipole approximation. We observe good agreement between the fully-retarded solution and the full-wave results, whereas the quasi-static approximation is less accurate for the problemmore » at hand. The developed model can be used to predict the electric and magnetic resonances of a dimer under parallel or orthogonal (to the dimer axis) excitation. This is particularly helpful when interested in locating frequencies at which the dimer will emit directional radiation.« less

Diffuse reflectance relations based on diffusion dipole theory for large absorption and reduced scattering

NASA Astrophysics Data System (ADS)

Bremmer, Rolf H.; van Gemert, Martin J. C.; Faber, Dirk J.; van Leeuwen, Ton G.; Aalders, Maurice C. G.

2013-08-01

Diffuse reflectance spectra are used to determine the optical properties of biological samples. In medicine and forensic science, the turbid objects under study often possess large absorption and/or scattering properties. However, data analysis is frequently based on the diffusion approximation to the radiative transfer equation, implying that it is limited to tissues where the reduced scattering coefficient dominates over the absorption coefficient. Nevertheless, up to absorption coefficients of 20 m at reduced scattering coefficients of 1 and 11.5 mm-1, we observed excellent agreement (r2=0.994) between reflectance measurements of phantoms and the diffuse reflectance equation proposed by Zonios et al. [Appl. Opt. 38, 6628-6637 (1999)], derived as an approximation to one of the diffusion dipole equations of Farrell et al. [Med. Phys. 19, 879-888 (1992)]. However, two parameters were fitted to all phantom experiments, including strongly absorbing samples, implying that the reflectance equation differs from diffusion theory. Yet, the exact diffusion dipole approximation at high reduced scattering and absorption also showed agreement with the phantom measurements. The mathematical structure of the diffuse reflectance relation used, derived by Zonios et al. [Appl. Opt. 38, 6628-6637 (1999)], explains this observation. In conclusion, diffuse reflectance relations derived as an approximation to the diffusion dipole theory of Farrell et al. can analyze reflectance ratios accurately, even for much larger absorption than reduced scattering coefficients. This allows calibration of fiber-probe set-ups so that the object's diffuse reflectance can be related to its absorption even when large. These findings will greatly expand the application of diffuse reflection spectroscopy. In medicine, it may allow the use of blue/green wavelengths and measurements on whole blood, and in forensic science, it may allow inclusion of objects such as blood stains and cloth at crime scenes.

Bias effects on the electronic spectrum of a molecular bridge

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

Phillips, Heidi; Prociuk, Alexander; Dunietz, Barry D

2011-01-01

In this paper the effect of bias and geometric symmetry breaking on the electronic spectrum of a model molecular system is studied. Geometric symmetry breaking can either enhance the dissipative effect of the bias, where spectral peaks are disabled, or enable new excitations that are absent under zero bias conditions. The spectralanalysis is performed on a simple model system by solving for the electronic response to an instantaneously impulsive perturbation in the dipole approximation. The dynamical response is extracted from the electronic equations of motion as expressed by the Keldysh formalism. This expression provides for the accurate treatment of themore » electronic structure of a bulk-coupled system at the chosen model Hamiltonian electronic structure level.« less

Photovoltaic response and values of state dipole moments in single-layered pyrazoloquinoline/polymer composites

NASA Astrophysics Data System (ADS)

Gondek, E.; Kityk, I. V.; Danel, A.; Sanetra, J.

2008-06-01

We report the photovoltaic response of composite films formed by polymer transport matrices poly(3-octylthiophene) (P3OT) and poly(3-decylthiophene) (PDT) with incorporated 1 H-pyrazolo[3,4- b]quinoline (PAQ) chromophore (see the first figure). The photovoltage (PV) data were obtained for different substituted PAQ possessing different state dipole moments. The photovoltaic cells were formed between ITO and aluminum electrodes. We found that the PV signal of polymer/PAQ substantially depends on the state dipole moments of the pyrazoloquinoline chromophore. This fact indicates on a possibility of significant enhancement of PV efficiency by appropriate variations of the state dipole moments of chromophore. This results in photoinduced electron transfer from polymer serving as donors to PAQ being the electron acceptor. Despite an efficiency of the PV devices is below 1%, however, it may be substantially enhanced in future varying the chromophore state dipole moments appropriately.

Photovoltaic response and values of state dipole moments in single-layered pyrazoloquinoline/polymer composites.

PubMed

Gondek, E; Kityk, I V; Danel, A; Sanetra, J

2008-06-01

We report the photovoltaic response of composite films formed by polymer transport matrices poly(3-octylthiophene) (P3OT) and poly(3-decylthiophene) (PDT) with incorporated 1H-pyrazolo[3,4-b]quinoline (PAQ) chromophore (see the first figure). The photovoltage (PV) data were obtained for different substituted PAQ possessing different state dipole moments. The photovoltaic cells were formed between ITO and aluminum electrodes. We found that the PV signal of polymer/PAQ substantially depends on the state dipole moments of the pyrazoloquinoline chromophore. This fact indicates on a possibility of significant enhancement of PV efficiency by appropriate variations of the state dipole moments of chromophore. This results in photoinduced electron transfer from polymer serving as donors to PAQ being the electron acceptor. Despite an efficiency of the PV devices is below 1%, however, it may be substantially enhanced in future varying the chromophore state dipole moments appropriately.

Large-scale anisotropy of the cosmic microwave background radiation

NASA Technical Reports Server (NTRS)

Silk, J.; Wilson, M. L.

1981-01-01

Inhomogeneities in the large-scale distribution of matter inevitably lead to the generation of large-scale anisotropy in the cosmic background radiation. The dipole, quadrupole, and higher order fluctuations expected in an Einstein-de Sitter cosmological model have been computed. The dipole and quadrupole anisotropies are comparable to the measured values, and impose important constraints on the allowable spectrum of large-scale matter density fluctuations. A significant dipole anisotropy is generated by the matter distribution on scales greater than approximately 100 Mpc. The large-scale anisotropy is insensitive to the ionization history of the universe since decoupling, and cannot easily be reconciled with a galaxy formation theory that is based on primordial adiabatic density fluctuations.

Continuous approximation for interaction energy of adamantane encapsulated inside carbon nanotubes

NASA Astrophysics Data System (ADS)

Baowan, Duangkamon; Hill, James M.; Bacsa, Wolfgang

2018-02-01

The interaction energy for two adjacent adamantane molecules and that of adamantane molecules encapsulated inside carbon nanotubes are investigated considering only dipole-dipole induced interaction. The Lennard-Jones potential and the continuous approximation are utilised to derive analytical expressions for these interaction energies. The equilibrium distance 3.281 Å between two adamantane molecules is determined. The smallest carbon nanotube radius b0 that can encapsulate the adamantane molecule and the radius of the tube bmax that gives the maximum suction energy, linearly depend on the adamantane radius, are calculated. For larger diameter tubes, the off axis position has been calculated, and equilibrium distance between molecule and tube wall is found to be close to the interlayer spacing in graphene.

Interactions of bright and dark solitons with localized PT-symmetric potentials.

PubMed

Karjanto, N; Hanif, W; Malomed, B A; Susanto, H

2015-02-01

We study collisions of moving nonlinear-Schrödinger solitons with a PT-symmetric dipole embedded into the one-dimensional self-focusing or defocusing medium. Accurate analytical results are produced for bright solitons, and, in a more qualitative form, for dark ones. In the former case, an essential aspect of the approximation is that it must take into regard the intrinsic chirp of the soliton, thus going beyond the framework of the simplest quasi-particle description of the soliton's dynamics. Critical velocities separating reflection and transmission of the incident bright solitons are found by means of numerical simulations, and in the approximate semi-analytical form. An exact solution for the dark soliton pinned by the complex PT-symmetric dipole is produced too.

Oscillator strengths and collision strengths for S v

NASA Technical Reports Server (NTRS)

Van Wyngaarden, W. L.; Henry, R. J. W.

1981-01-01

Observations of the optical extreme-ultraviolet spectrum of the Jupiter planetary system during the Voyager space mission revealed bright emission lines of some sulfur ions. The spectra of the torus at the orbit of Io are likely to contain S V lines. The described investigation provides oscillator strengths and collision strengths for the first four UV lines. The collision strengths from the ground state to four other excited states are also obtained. Use is made of a two-state calculation which is checked for convergence for some transitions by employing a three-state or a four-state approximation. Target wave functions for S V are calculated so that the oscillator strengths calculated in dipole length and dipole velocity approximations agree within 5%.

Terahertz radiation-induced sub-cycle field electron emission across a split-gap dipole antenna

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

Zhang, Jingdi; Averitt, Richard D., E-mail: xinz@bu.edu, E-mail: raveritt@ucsd.edu; Department of Physics, Boston University, Boston, Massachusetts 02215

We use intense terahertz pulses to excite the resonant mode (0.6 THz) of a micro-fabricated dipole antenna with a vacuum gap. The dipole antenna structure enhances the peak amplitude of the in-gap THz electric field by a factor of ∼170. Above an in-gap E-field threshold amplitude of ∼10 MV/cm{sup −1}, THz-induced field electron emission is observed as indicated by the field-induced electric current across the dipole antenna gap. Field emission occurs within a fraction of the driving THz period. Our analysis of the current (I) and incident electric field (E) is in agreement with a Millikan-Lauritsen analysis where log (I) exhibits amore » linear dependence on 1/E. Numerical estimates indicate that the electrons are accelerated to a value of approximately one tenth of the speed of light.« less

Dipolar response of hydrated proteins

NASA Astrophysics Data System (ADS)

Matyushov, Dmitry V.

2012-02-01

The paper presents an analytical theory and numerical simulations of the dipolar response of hydrated proteins in solution. We calculate the effective dielectric constant representing the average dipole moment induced at the protein by a uniform external field. The dielectric constant shows a remarkable variation among the proteins, changing from 0.5 for ubiquitin to 640 for cytochrome c. The former value implies a negative dipolar susceptibility, that is a dia-electric dipolar response and negative dielectrophoresis. It means that ubiquitin, carrying an average dipole of ≃240 D, is expected to repel from the region of a stronger electric field. This outcome is the result of a negative cross-correlation between the protein and water dipoles, compensating for the positive variance of the intrinsic protein dipole in the overall dipolar susceptibility. In contrast to the neutral ubiquitin, charged proteins studied here show para-electric dipolar response and positive dielectrophoresis. The study suggests that the dipolar response of proteins in solution is strongly affected by the coupling of the protein surface charge to the hydration water. The protein-water dipolar cross-correlations are long-ranged, extending ˜2 nm from the protein surface into the bulk. A similar correlation length of about 1 nm is seen for the electrostatic potential produced by the hydration water inside the protein. The analysis of numerical simulations suggests that the polarization of the protein-water interface is highly heterogeneous and does not follow the standard dielectric results for cavities carved in dielectrics. The polarization of the water shell gains in importance, relative to the intrinsic protein dipole, at high frequencies, above the protein Debye peak. The induced interfacial dipole can be either parallel or antiparallel to the protein dipole, depending on the distribution of the protein surface charge. As a result, the high-frequency absorption of the protein solution can be either higher or lower than the absorption of water. Both scenarios have been experimentally observed in the THz window of radiation.

Dipolar response of hydrated proteins.

PubMed

Matyushov, Dmitry V

2012-02-28

The paper presents an analytical theory and numerical simulations of the dipolar response of hydrated proteins in solution. We calculate the effective dielectric constant representing the average dipole moment induced at the protein by a uniform external field. The dielectric constant shows a remarkable variation among the proteins, changing from 0.5 for ubiquitin to 640 for cytochrome c. The former value implies a negative dipolar susceptibility, that is a dia-electric dipolar response and negative dielectrophoresis. It means that ubiquitin, carrying an average dipole of ≃240 D, is expected to repel from the region of a stronger electric field. This outcome is the result of a negative cross-correlation between the protein and water dipoles, compensating for the positive variance of the intrinsic protein dipole in the overall dipolar susceptibility. In contrast to the neutral ubiquitin, charged proteins studied here show para-electric dipolar response and positive dielectrophoresis. The study suggests that the dipolar response of proteins in solution is strongly affected by the coupling of the protein surface charge to the hydration water. The protein-water dipolar cross-correlations are long-ranged, extending ~2 nm from the protein surface into the bulk. A similar correlation length of about 1 nm is seen for the electrostatic potential produced by the hydration water inside the protein. The analysis of numerical simulations suggests that the polarization of the protein-water interface is highly heterogeneous and does not follow the standard dielectric results for cavities carved in dielectrics. The polarization of the water shell gains in importance, relative to the intrinsic protein dipole, at high frequencies, above the protein Debye peak. The induced interfacial dipole can be either parallel or antiparallel to the protein dipole, depending on the distribution of the protein surface charge. As a result, the high-frequency absorption of the protein solution can be either higher or lower than the absorption of water. Both scenarios have been experimentally observed in the THz window of radiation.

Reduction of noise radiated from open pipe terminations

NASA Astrophysics Data System (ADS)

Davis, M. R.

1989-07-01

A modified Quincke tube has been tested to determine the extent to which sound radiation from an open tube end can be reduced by conversion of the monopole source into a dipole form. It has been found that directivity patterns of the dipole with approximately 20 dB variation can be achieved provided that the out-of-phase tube ends are not too closely spaced. Very large spacings also reduce the effectiveness of the arrangement in reducing radiated power since the source system does not then approximate a simple dipole. Consideration has been given to compact designs which achieve path length differentials by the use of four concentric tubes. The relative size of the two acoustic paths has to be adjusted to allow for the size effect on radiation, requiring a somewhat larger area for the smaller tube. Through flow would require an opposite adjustment of the smaller tube area in this case if the smaller tube presented a smaller resistance to flow, as is likely since it involves straight-through flow. Flow through the system would increase the tuned operating frequency.

Relativistic coupled-cluster-theory analysis of energies, hyperfine-structure constants, and dipole polarizabilities of Cd+

NASA Astrophysics Data System (ADS)

Li, Cheng-Bin; Yu, Yan-Mei; Sahoo, B. K.

2018-02-01

Roles of electron correlation effects in the determination of attachment energies, magnetic-dipole hyperfine-structure constants, and electric-dipole (E 1 ) matrix elements of the low-lying states in the singly charged cadmium ion (Cd+) have been analyzed. We employ the singles and doubles approximated relativistic coupled-cluster (RCC) method to calculate these properties. Intermediate results from the Dirac-Hartree-Fock approximation,the second-order many-body perturbation theory, and considering only the linear terms of the RCC method are given to demonstrate propagation of electron correlation effects in this ion. Contributions from important RCC terms are also given to highlight the importance of various correlation effects in the evaluation of these properties. At the end, we also determine E 1 polarizabilities (αE 1) of the ground and 5 p 2P1 /2 ;3 /2 states of Cd+ in the ab initio approach. We estimate them again by replacing some of the E 1 matrix elements and energies from the measurements to reduce their uncertainties so that they can be used in the high-precision experiments of this ion.

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

NASA Astrophysics Data System (ADS)

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

2017-10-01

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

Structure and thermodynamics of asymmetric molecules: Application to linear triatomic dipolar molecules

NASA Astrophysics Data System (ADS)

Nichols, Albert L., III; Calef, Daniel F.

A new method to solve the reference HNC equations is developed to treat systems with both asymmetric short-range and long-range interactions. This method is motivated by the work of Patey and co-workers and uses Lado's free-energy minimizing optimization criteria for the reference HNC approximation. The properties of several fluids composed of linear triatomic molecules with various dipole moments or hard-sphere molecules with different-length dipoles are investigated.

Radiative loss and charge exchange in low energy Na - Ca+ collisions

NASA Astrophysics Data System (ADS)

McLaughlin, B. M.; McAlpine, K.; McCann, J. F.; Pattillo, R.; Stancil, P. C.; Forrey, R. C.; Babb, J. F.

2016-05-01

Experiments on radiative loss and capture are currently being performed at the University of Connecticut. In response to this experimental effort we have performed detailed calculations for a variety of loss and capture processes. Several low lying states of the NaCa+ cation are used with the accurate potentials energy curves, transition dipole moments and non-adiabatic coupling matrix elements between the states, obtained at the MRCI+Q level of approximation with the MOLPRO suite of quantum chemistry codes. Cross sections and rate coefficients are calculated for radiative charge transfer (RCX), radiative association (RA) and charge exchange in a fully quantum molecular close-coupling (MOCC) approximation at the higher energies. We use a variety of approaches, the optical potential method, semi-classical and MOCC methods to compare and contrast approximations. In addition a kinetic theory recently applied to SiO is utilized which illustrates the dramatic impact resonances have on the radiative association rates. Supported by NASA and HLRS at Stuttgart University.

Multipolar second harmonic generation in a symmetric nonlinear metamaterial

DOE PAGES

Wolf, Omri; Campione, Salvatore; Yang, Yuanmu; ...

2017-08-14

Optical nonlinearities are intimately related to the spatial symmetry of the nonlinear media. For example, the second order susceptibility vanishes for centrosymmetric materials under the dipole approximation. The latter concept has been naturally extended to the metamaterials’ realm, sometimes leading to the (erroneous) hypothesis that second harmonic (SH) generation is negligible in highly symmetric meta-atoms. In this work we aim to show that such symmetric meta-atoms can radiate SH light efficiently. In particular, we investigate in-plane centrosymmetric meta-atom designs where the approximation for meta-atoms breaks down. In a periodic array this building block allows us to control the directionality ofmore » the SH radiation. We conclude by showing that the use of symmetry considerations alone allows for the manipulation of the nonlinear multipolar response of a meta-atom, resulting in e.g. dipolar, quadrupolar, or multipolar emission on demand. This is because the size of the meta-atom is comparable with the free-space wavelength, thus invalidating the dipolar approximation for meta-atoms.« less

Plasmon resonances on opto-capacitive nanostructures

NASA Astrophysics Data System (ADS)

Shahcheraghi, N.; Dowd, A.; Arnold, M. D.; Cortie, M. B.

2015-12-01

Silver is considered as one of the most desirable materials for plasmonic devices due to it having low loss, low epsilon2, across the visible spectrum. In addition, silver nanotriangles can self-assemble into complex structures that can include tip-totip or base-to-base arrangements. While the optical properties of tip-to-tip dimers of nanotriangles have been quite intensively studied, the geometric inverse, the base-to-base configuration, has received much less attention. Here we report the results of a computational study of the optical response of this latter configuration. Calculations were performed using the discrete dipole approximation. The effect of gap size and substrate are considered. The results indicate that the base-to-base configuration can sustain a strong coupled dipole and various multimode resonances. The pairing of the parallel triangle edges produces a strongly capacitive configuration and very intense electric fields over an extended volume of space. Therefore, the base-to-base configuration could be suitable for a range of plasmonic applications that require a strong and uniform concentration of electric field. Examples include refractometeric sensing or metal-enhanced fluorescence.

Imparting magnetic dipole heterogeneity to internalized iron oxide nanoparticles for microorganism swarm control

NASA Astrophysics Data System (ADS)

Kim, Paul Seung Soo; Becker, Aaron; Ou, Yan; Julius, Anak Agung; Kim, Min Jun

2015-03-01

Tetrahymena pyriformis is a single cell eukaryote that can be modified to respond to magnetic fields, a response called magnetotaxis. Naturally, this microorganism cannot respond to magnetic fields, but after modification using iron oxide nanoparticles, cells are magnetized and exhibit a constant magnetic dipole strength. In experiments, a rotating field is applied to cells using a two-dimensional approximate Helmholtz coil system. Using rotating magnetic fields, we characterize discrete cells' swarm swimming which is affected by several factors. The behavior of the cells under these fields is explained in detail. After the field is removed, relatively straight swimming is observed. We also generate increased heterogeneity within a population of cells to improve controllability of a swarm, which is explored in a cell model. By exploiting this straight swimming behavior, we propose a method to control discrete cells utilizing a single global magnetic input. Successful implementation of this swarm control method would enable teams of microrobots to perform a variety of in vitro microscale tasks impossible for single microrobots, such as pushing objects or simultaneous micromanipulation of discrete entities.

Analysis of fast boundary-integral approximations for modeling electrostatic contributions of molecular binding

PubMed Central

Kreienkamp, Amelia B.; Liu, Lucy Y.; Minkara, Mona S.; Knepley, Matthew G.; Bardhan, Jaydeep P.; Radhakrishnan, Mala L.

2013-01-01

We analyze and suggest improvements to a recently developed approximate continuum-electrostatic model for proteins. The model, called BIBEE/I (boundary-integral based electrostatics estimation with interpolation), was able to estimate electrostatic solvation free energies to within a mean unsigned error of 4% on a test set of more than 600 proteins—a significant improvement over previous BIBEE models. In this work, we tested the BIBEE/I model for its capability to predict residue-by-residue interactions in protein–protein binding, using the widely studied model system of trypsin and bovine pancreatic trypsin inhibitor (BPTI). Finding that the BIBEE/I model performs surprisingly less well in this task than simpler BIBEE models, we seek to explain this behavior in terms of the models’ differing spectral approximations of the exact boundary-integral operator. Calculations of analytically solvable systems (spheres and tri-axial ellipsoids) suggest two possibilities for improvement. The first is a modified BIBEE/I approach that captures the asymptotic eigenvalue limit correctly, and the second involves the dipole and quadrupole modes for ellipsoidal approximations of protein geometries. Our analysis suggests that fast, rigorous approximate models derived from reduced-basis approximation of boundary-integral equations might reach unprecedented accuracy, if the dipole and quadrupole modes can be captured quickly for general shapes. PMID:24466561

QPM Analysis of 205Tl Nuclear Excitations below the Giant Dipole Resonance

NASA Astrophysics Data System (ADS)

Benouaret, N.; Beller, J.; Isaak, J.; Kelley, J. H.; Pai, H.; Pietralla, N.; Ponomarev, V. Yu.; Raut, R.; Romig, C.; Rusev, G.; Savran, D.; Scheck, M.; Schnorrenberger, L.; Sonnabend, K.; Tonchev, A. P.; Tornow, W.; Weller, H. R.; Zweidinger, M.

2015-05-01

We analysed our experimental recent findings of the dipole response of the odd-mass stable nucleus 205Tl within the quasi-particle phonon model. Using the phonon basis constructed for the neighbouring 204Hg and wave function configurations for 205Tl consisting of a mixture of quasiparticle ⊗ N-phonon configurations (N=0,1,2), only one group of fragmented dipole excited states has been reproduced at 5.5 MeV in comparison to the experimental distribution which shows a second group at about 5 MeV. The computed dipole transition strengths are mainly of E1 character which could be associated to the pygmy dipole resonance.

Emission quenching of magnetic dipole transitions near an absorbing nanoparticle (Conference Presentation)

NASA Astrophysics Data System (ADS)

Chigrin, Dmitry N.; Kumar, Deepu; von Plessen, Gero

2016-09-01

Emission quenching is analysed at nanometer distances from the surface of an absorbing nanoparticle. It is demonstrated that emission quenching at small distances to the surface is much weaker for magnetic-dipole (MD) than for electric-dipole (ED) transitions. This difference is explained by the fact that the electric field induced by a magnetic dipole has a weaker distance dependence than the electric field of an electric dipole. It is also demonstrated that in the extreme near-field regime the non-locality of the optical response of the metal results in additional emission quenching for both ED and MD transitions.

Non-Uniform Bias Enhancement of a Varactor-Tuned FSS used with a Low Profile 2.4 GHz Dipole Antenna

NASA Technical Reports Server (NTRS)

Cure, David; Weller, Thomas M.; Miranda, Felix A.

2012-01-01

In this paper a low profile antenna using a nonuniformly biased varactor-tuned frequency selective surface (FSS) is presented. The tunable FSS avoids the use of vias and has a simplified DC bias network. The voltages to the DC bias ports can be varied independently allowing adjustment in the frequency response and enhanced radiation properties. The measured data demonstrate tunability from 2.15 GHz to 2.63 GHz with peak efficiencies that range from 50% to 90% and instantaneous bandwidths of 50 MHz to 280 MHz within the tuning range. The total antenna thickness is approximately lambda/45.

The reversed and normal flux contributions to axial dipole decay for 1880-2015

NASA Astrophysics Data System (ADS)

Metman, M. C.; Livermore, P. W.; Mound, J. E.

2018-03-01

The axial dipole component of Earth's internal magnetic field has been weakening since at least 1840, an effect widely believed to be attributed to the evolution of reversed flux patches (RFPs). These are regions on the core-mantle boundary (CMB) where the sign of radial flux deviates from that of the dominant sign of hemispheric radial flux. We study dipole change over the past 135 years using the field models gufm1, COV-OBS.x1 and CHAOS-6; we examine the impact of the choice of magnetic equator on the identification of reversed flux, the contribution of reversed and normal flux to axial dipole decay, and how reversed and normal field evolution has influenced the axial dipole. We show that a magnetic equator defined as a null-flux curve of the magnetic field truncated at spherical harmonic degree 3 allows us to robustly identify reversed flux, which we demonstrate is a feature of at least degree 4 or 5. Additionally, our results indicate that the evolution of reversed flux accounts for approximately two-thirds of the decay of the axial dipole, while one third of the decay is attributed to the evolution of the normal field. We find that the decay of the axial dipole over the 20th century is associated with both the expansion and poleward migration of reversed flux patches. In contrast to this centennial evolution, changes in the structure of secular variation since epoch 2000 indicate that poleward migration currently plays a much reduced role in the ongoing dipole decay.

Nuclear structure studies with gamma-ray beams

DOE PAGES

Tonchev, Anton; Bhatia, Chitra; Kelley, John; ...

2015-05-28

In stable and weakly bound neutron-rich nuclei, a resonance-like concentration of dipole states has been observed for excitation energies below the neutron-separation energy. This clustering of strong dipole states has been named the Pygmy Dipole Resonance (PDR) in contrast to the Giant Dipole Resonance (GDR) that dominates the E1 response. Understanding the PDR is presently of great interest in nuclear structure and nuclear astrophysics. High-sensitivity studies of E1 and M1 transitions in closed-shell nuclei using monoenergetic and 100% linearly-polarized photon beams are presented.

Nuclear Structure Studies with Gamma-Ray Beams

NASA Astrophysics Data System (ADS)

Tonchev, Anton; Bhatia, Chitra; Kelley, John; Raut, Rajarshi; Rusev, Gencho; Tornow, Werner; Tsoneva, Nadia

2015-05-01

In stable and weakly bound neutron-rich nuclei, a resonance-like concentration of dipole states has been observed for excitation energies below the neutron-separation energy. This clustering of strong dipole states has been named the Pygmy Dipole Resonance (PDR) in contrast to the Giant Dipole Resonance (GDR) that dominates the E1 response. Understanding the PDR is presently of great interest in nuclear structure and nuclear astrophysics. High-sensitivity studies of E1 and M1 transitions in closed-shell nuclei using monoenergetic and 100% linearly-polarized photon beams are presented.

Geomagnetic cutoffs: A review for space dosimetry applications

NASA Astrophysics Data System (ADS)

Smart, D. F.; Shea, M. A.

1994-10-01

The earth's magnetic field acts as a shield against charged particle radiation from interplanetary space, technically described as the geomagnetic cutoff. The cutoff rigidity problem (except for the dipole special case) has 'no solution in closed form'. The dipole case yields the Stormer equation which has been repeatedly applied to the earth in hopes of providing useful approximations of cutoff rigidities. Unfortunately the earth's magnetic field has significant deviations from dipole geometry, and the Stormer cutoffs are not adequate for most applications. By application of massive digital computer power it is possible to determine realistic geomagnetic cutoffs derived from high order simulation of the geomagnetic field. Using this technique, 'world-grids' of directional cutoffs for the earth's surface and for a limited number of satellite altitudes have been derived. However, this approach is so expensive and time comsuming it is impractical for most spacecraft orbits, and approximations must be used. The world grids of cutoff rigidities are extensively used as lookup tables, normalization points and interpolation aids to estimate the effective geomagnetic cutoff rigidity of a specific location in space. We review the various options for estimating the cutoff rigidity for earth-orbiting satellites.

Elastic dipoles of point defects from atomistic simulations

NASA Astrophysics Data System (ADS)

Varvenne, Céline; Clouet, Emmanuel

2017-12-01

The interaction of point defects with an external stress field or with other structural defects is usually well described within continuum elasticity by the elastic dipole approximation. Extraction of the elastic dipoles from atomistic simulations is therefore a fundamental step to connect an atomistic description of the defect with continuum models. This can be done either by a fitting of the point-defect displacement field, by a summation of the Kanzaki forces, or by a linking equation to the residual stress. We perform here a detailed comparison of these different available methods to extract elastic dipoles, and show that they all lead to the same values when the supercell of the atomistic simulations is large enough and when the anharmonic region around the point defect is correctly handled. But, for small simulation cells compatible with ab initio calculations, only the definition through the residual stress appears tractable. The approach is illustrated by considering various point defects (vacancy, self-interstitial, and hydrogen solute atom) in zirconium, using both empirical potentials and ab initio calculations.

Bound states of dipolar bosons in one-dimensional systems

NASA Astrophysics Data System (ADS)

Volosniev, A. G.; Armstrong, J. R.; Fedorov, D. V.; Jensen, A. S.; Valiente, M.; Zinner, N. T.

2013-04-01

We consider one-dimensional tubes containing bosonic polar molecules. The long-range dipole-dipole interactions act both within a single tube and between different tubes. We consider arbitrary values of the externally aligned dipole moments with respect to the symmetry axis of the tubes. The few-body structures in this geometry are determined as a function of polarization angles and dipole strength by using both essentially exact stochastic variational methods and the harmonic approximation. The main focus is on the three-, four- and five-body problems in two or more tubes. Our results indicate that in the weakly coupled limit the intertube interaction is similar to a zero-range term with a suitable rescaled strength. This allows us to address the corresponding many-body physics of the system by constructing a model where bound chains with one molecule in each tube are the effective degrees of freedom. This model can be mapped onto one-dimensional Hamiltonians for which exact solutions are known.

Far-field potentials in cylindrical and rectangular volume conductors.

PubMed

Dumitru, D; King, J C; Rogers, W E

1993-07-01

The occurrence of a transient dipole is one method of producing a far-field potential. This investigation qualitatively defines the characteristics of the near-field and far-field electrical potentials produced by a transient dipole in both cylindrical and rectangular volume conductors. Most body segments of electrophysiologic interest such as arms, legs, thorax, and neck are roughly cylindrical in shape. A centrally located dipole generator produces a nonzero equipotential region which is found to occur along the cylindrical wall at a distance from the dipole of approximately 1.4 times the cylinder's radius and 1.9 times the cylinder's radius for the center of the cylinder. This distance to the equi-potential zone along the surface wall expands but remains less than 3.0 times the cylindrical radius when the dipole is eccentrically placed. The magnitude of the equipotential region resulting from an asymmetrically placed dipole remains identical to that when the dipole is centrally located. This behavior is found to be very similar in rectangular shallow conducting volumes that model a longitudinal slice of the cylinder, thus allowing a simple experimental model of the cylinder to be utilized. Amplitudes of the equipotential region are inversely proportional to the cylindrical or rectangular volume's cross-sectional area at the location of dipolar imbalance. This study predicts that referential electrode montages, when placed at 3.0 times the radius or greater from a dipolar axially aligned far-field generator in cylindrical homogeneous volume conductors, will record only equipotential far-field effects.

A novel background field removal method for MRI using projection onto dipole fields (PDF).

PubMed

Liu, Tian; Khalidov, Ildar; de Rochefort, Ludovic; Spincemaille, Pascal; Liu, Jing; Tsiouris, A John; Wang, Yi

2011-11-01

For optimal image quality in susceptibility-weighted imaging and accurate quantification of susceptibility, it is necessary to isolate the local field generated by local magnetic sources (such as iron) from the background field that arises from imperfect shimming and variations in magnetic susceptibility of surrounding tissues (including air). Previous background removal techniques have limited effectiveness depending on the accuracy of model assumptions or information input. In this article, we report an observation that the magnetic field for a dipole outside a given region of interest (ROI) is approximately orthogonal to the magnetic field of a dipole inside the ROI. Accordingly, we propose a nonparametric background field removal technique based on projection onto dipole fields (PDF). In this PDF technique, the background field inside an ROI is decomposed into a field originating from dipoles outside the ROI using the projection theorem in Hilbert space. This novel PDF background removal technique was validated on a numerical simulation and a phantom experiment and was applied in human brain imaging, demonstrating substantial improvement in background field removal compared with the commonly used high-pass filtering method. Copyright © 2011 John Wiley & Sons, Ltd.

Evidence of Soft Dipole Resonance in Li 11 with Isoscalar Character

NASA Astrophysics Data System (ADS)

Kanungo, R.; Sanetullaev, A.; Tanaka, J.; Ishimoto, S.; Hagen, G.; Myo, T.; Suzuki, T.; Andreoiu, C.; Bender, P.; Chen, A. A.; Davids, B.; Fallis, J.; Fortin, J. P.; Galinski, N.; Gallant, A. T.; Garrett, P. E.; Hackman, G.; Hadinia, B.; Jansen, G.; Keefe, M.; Krücken, R.; Lighthall, J.; McNeice, E.; Miller, D.; Otsuka, T.; Purcell, J.; Randhawa, J. S.; Roger, T.; Rojas, A.; Savajols, H.; Shotter, A.; Tanihata, I.; Thompson, I. J.; Unsworth, C.; Voss, P.; Wang, Z.

2015-05-01

The first conclusive evidence of a dipole resonance in Li 11 having isoscalar character observed from inelastic scattering with a novel solid deuteron target is reported. The experiment was performed at the newly commissioned IRIS facility at TRIUMF. The results show a resonance peak at an excitation energy of 1.03 ±0.03 MeV with a width of 0.51 ±0.11 MeV (FWHM). The angular distribution is consistent with a dipole excitation in the distorted-wave Born approximation framework. The observed resonance energy together with shell model calculations show the first signature that the monopole tensor interaction is important in Li 11 . The first ab initio calculations in the coupled cluster framework are also presented.

Goldfish and oscars have comparable responsiveness to dipole stimuli

NASA Astrophysics Data System (ADS)

Nauroth, Ines Eva; Mogdans, Joachim

2009-12-01

The relative roles of the fish lateral line and inner ear for the perception of hydrodynamic stimuli are poorly investigated. Here, we studied responsiveness to a 100 Hz vibrating sphere (dipole stimulus) of goldfish and oscars, two species that differ in peripheral lateral line morphology, inner ear morphology, mechanical linkage between inner ear and swim bladder, and inner ear sensitivity. We measured unconditioned dipole-evoked changes in breathing activity in still water and in the presence of a 5-cm s-1 background flow. In still water, individuals from both species responded to sound pressure levels (SPLs) between 92 and 109 dB SPL re 1 μPaRMS. Responsiveness was not affected by background flow or by temporary inactivation of the lateral line. The data suggest that fish with different lateral line and inner ear morphologies have similar sensitivities to vibrating sphere stimuli and can detect and respond to dipole sources equally well in still water and in moderate background flows. Moreover, behavioral responses were not dependent on a functional lateral line, suggesting that in this type of experiment, the inner ear is the dominant sense organ for the perception of hydrodynamic stimuli.

Energy of charged states in the acetanilide crystal: trapping of charge-transfer states at vacancies as a possible mechanism for optical damage.

PubMed

Tsiaousis, D; Munn, R W

2004-04-15

Calculations for the acetanilide crystal yield the effective polarizability (16.6 A(3)), local electric field tensor, effective dipole moment (5.41 D), and dipole-dipole energy (-12.8 kJ/mol). Fourier-transform techniques are used to calculate the polarization energy P for a single charge in the perfect crystal (-1.16 eV); the charge-dipole energy W(D) is zero if the crystal carries no bulk dipole moment. Polarization energies for charge-transfer (CT) pairs combine with the Coulomb energy E(C) to give the screened Coulomb energy E(scr); screening is nearly isotropic, with E(scr) approximately E(C)/2.7. For CT pairs W(D) reduces to a term deltaW(D) arising from the interaction of the charge on each ion with the change in dipole moment on the other ion relative to the neutral molecule. The dipole moments calculated by density-functional theory methods with the B3LYP functional at the 6-311++G(**) level are 3.62 D for the neutral molecule, changing to 7.13 D and 4.38 D for the anion and cation, relative to the center of mass. Because of the large change in the anion, deltaW(D) reaches -0.9 eV and modifies the sequence of CT energies markedly from that of E(scr), giving the lowest two CT pairs at -1.98 eV and -1.41 eV. The changes in P and W(D) near a vacancy are calculated; W(D) changes for the individual charges because the vacancy removes a dipole moment and modifies the crystal dielectric response, but deltaW(D) and E(C) do not change. A vacancy yields a positive change DeltaP that scatters a charge or CT pair, but the change DeltaW(D) can be negative and large enough to outweigh DeltaP, yielding traps with depths that can exceed 150 meV for single charges and for CT pairs. Divacancies yield traps with depths nearly equal to the sum of those produced by the separate vacancies and so they can exceed 300 meV. These results are consistent with a mechanism of optical damage in which vacancies trap optically generated CT pairs that recombine and release energy; this can disrupt the lattice around the vacancy, thereby favoring trapping and recombination of CT pairs generated by subsequent photon absorption, leading to further lattice disruption. Revisions to previous calculations on trapping of CT pairs in anthracene are reported. (c) 2004 American Institute of Physics.

Zeroth order regular approximation approach to electric dipole moment interactions of the electron.

PubMed

Gaul, Konstantin; Berger, Robert

2017-07-07

A quasi-relativistic two-component approach for an efficient calculation of P,T-odd interactions caused by a permanent electric dipole moment of the electron (eEDM) is presented. The approach uses a (two-component) complex generalized Hartree-Fock and a complex generalized Kohn-Sham scheme within the zeroth order regular approximation. In applications to select heavy-elemental polar diatomic molecular radicals, which are promising candidates for an eEDM experiment, the method is compared to relativistic four-component electron-correlation calculations and confirms values for the effective electric field acting on the unpaired electron for RaF, BaF, YbF, and HgF. The calculations show that purely relativistic effects, involving only the lower component of the Dirac bi-spinor, are well described by treating only the upper component explicitly.

Zeroth order regular approximation approach to electric dipole moment interactions of the electron

NASA Astrophysics Data System (ADS)

Gaul, Konstantin; Berger, Robert

2017-07-01

A quasi-relativistic two-component approach for an efficient calculation of P ,T -odd interactions caused by a permanent electric dipole moment of the electron (eEDM) is presented. The approach uses a (two-component) complex generalized Hartree-Fock and a complex generalized Kohn-Sham scheme within the zeroth order regular approximation. In applications to select heavy-elemental polar diatomic molecular radicals, which are promising candidates for an eEDM experiment, the method is compared to relativistic four-component electron-correlation calculations and confirms values for the effective electric field acting on the unpaired electron for RaF, BaF, YbF, and HgF. The calculations show that purely relativistic effects, involving only the lower component of the Dirac bi-spinor, are well described by treating only the upper component explicitly.

Mutual capture of dipolar molecules at low and very low energies. I. Approximate analytical treatment.

PubMed

Nikitin, E E; Troe, J

2010-09-16

Approximate analytical expressions are derived for the low-energy rate coefficients of capture of two identical dipolar polarizable rigid rotors in their lowest nonresonant (j(1) = 0 and j(2) = 0) and resonant (j(1) = 0,1 and j(2) = 1,0) states. The considered range extends from the quantum, ultralow energy regime, characterized by s-wave capture, to the classical regime described within fly wheel and adiabatic channel approaches, respectively. This is illustrated by the table of contents graphic (available on the Web) that shows the scaled rate coefficients for the mutual capture of rotors in the resonant state versus the reduced wave vector between the Bethe zero-energy (left arrows) and classical high-energy (right arrow) limits for different ratios δ of the dipole-dipole to dispersion interaction.

Dipolar sources of the early scalp somatosensory evoked potentials to upper limb stimulation. Effect of increasing stimulus rates.

PubMed

Valeriani, M; Restuccia, D; Di Lazzaro, V; Le Pera, D; Barba, C; Tonali, P; Mauguiere, F

1998-06-01

Brain electrical source analysis (BESA) of the scalp electroencephalographic activity is well adapted to distinguish neighbouring cerebral generators precisely. Therefore, we performed dipolar source modelling in scalp medium nerve somatosensory evoked potentials (SEPs) recorded at 1.5-Hz stimulation rate, where all the early components should be identifiable. We built a four-dipole model, which was issued from the grand average, and applied it also to recordings from single individuals. Our model included a dipole at the base of the skull and three other perirolandic dipoles. The first of the latter dipoles was tangentially oriented and was active at the same latencies as the N20/P20 potential and, with opposite polarity, the P24/N24 response. The second perirolandic dipole showed an initial peak of activity slightly earlier than that of the N20/P20 dipolar source and, later, it was active at the same latency as the central P22 potential. Lastly, the third perirolandic dipole explaining the fronto-central N30 potential scalp distribution was constantly more posterior than the first one. In order to evaluate the effect of an increasing repetition frequency on the activity of SEP dipolar sources, we applied the model built from 1.5-Hz SEPs to traces recorded at 3-Hz and 10-Hz repetition rates. We found that the 10-Hz stimulus frequency reduced selectively the later of the two activity phases of the first perirolandic dipole. The decrement in strength of this dipolar source can be explained if we assume that: (a) the later activity of the first perirolandic dipole can represent the inhibitory phase of a "primary response"; (b) two different clusters of cells generate the opposite activities of the tangential perirolandic dipole. An additional finding in our model was that two different perirolandic dipoles contribute to the centro-parietal N20 potential generation.

Enhanced terahertz magnetic dipole response by subwavelength fiber

NASA Astrophysics Data System (ADS)

Atakaramians, Shaghik; Shadrivov, Ilya V.; Miroshnichenko, Andrey E.; Stefani, Alessio; Ebendorff-Heidepriem, Heike; Monro, Tanya M.; Afshar V., Shahraam

2018-05-01

Dielectric sub-wavelength particles have opened up a new platform for realization of magnetic light. Recently, we have demonstrated that a dipole emitter by a sub-wavelength fiber leads to an enhanced magnetic response. Here, we experimentally demonstrate an enhanced magnetic dipole source in the terahertz frequency range. By placing the fiber next to the hole in a metal screen, we find that the radiation power can be enhanced more than one order of magnitude. The enhancement is due to the excitation of the Mie-type resonances in the fiber. We demonstrate that such a system is equivalent to a double-fiber system excited by a magnetic source. This coupled magnetic dipole and optical fiber system can be considered a unit cell of metasurfaces for manipulation of terahertz radiation and is a proof-of-concept of a possibility to achieve enhanced radiation of a dipole source in proximity of a sub-wavelength fiber. It can also be scaled down to optical frequencies opening up promising avenues for developing integrated nanophotonic devices such as nanoantennas or lasers on fibers.

Angle-resolved Wigner time delay in atomic photoionization: The 4 d subshell of free and confined Xe

NASA Astrophysics Data System (ADS)

Mandal, A.; Deshmukh, P. C.; Kheifets, A. S.; Dolmatov, V. K.; Manson, S. T.

2017-11-01

The angular dependence of photoemission time delay for the inner n d3 /2 and n d5 /2 subshells of free and confined Xe is studied in the dipole relativistic random phase approximation. A finite spherical annular well potential is used to model the confinement due to fullerene C60 cage. Near cancellations in a variety of the dipole amplitudes, Cooper-like minima, are found. The effects of confinement on the angular dependence, primarily confinement resonances, are demonstrated and detailed.

Ultracold collisions between spin-orbit-coupled dipoles: General formalism and universality

NASA Astrophysics Data System (ADS)

Wang, Jia; Hougaard, Christiaan R.; Mulkerin, Brendan C.; Liu, Xia-Ji

2018-04-01

A theoretical study of the low-energy scattering properties of two aligned identical bosonic and fermionic dipoles in the presence of isotropic spin-orbit coupling is presented. A general treatment of particles with arbitrary (pseudo)spin is given in the framework of multichannel scattering. At ultracold temperatures and away from shape resonances or closed-channel dominated resonances, the cross section can be well described within the Born approximation to within corrections due to the s -wave scattering. We compare our findings with numerical calculations and find excellent agreement.

Numerical evaluation of electromagnetic fields due to dipole antennas in the presence of stratified media

NASA Technical Reports Server (NTRS)

Tsang, L.; Brown, R.; Kong, J. A.; Simmons, G.

1974-01-01

Two numerical methods are used to evaluate the integrals that express the em fields due to dipole antennas radiating in the presence of a stratified medium. The first method is a direct integration by means of Simpson's rule. The second method is indirect and approximates the kernel of the integral by means of the fast Fourier transform. In contrast to previous analytical methods that applied only to two-layer cases the numerical methods can be used for any arbitrary number of layers with general properties.

Modeling the global positioning system signal propagation through the ionosphere

NASA Technical Reports Server (NTRS)

Bassiri, S.; Hajj, G. A.

1992-01-01

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

On the importance of excited state dynamic response electron correlation in polarizable embedding methods.

PubMed

Eriksen, Janus J; Sauer, Stephan P A; Mikkelsen, Kurt V; Jensen, Hans J Aa; Kongsted, Jacob

2012-09-30

We investigate the effect of including a dynamic reaction field at the lowest possible ab inito wave function level of theory, namely the Hartree-Fock (HF) self-consistent field level within the polarizable embedding (PE) formalism. We formulate HF based PE within the linear response theory picture leading to the PE-random-phase approximation (PE-RPA) and bridge the expressions to a second-order polarization propagator approximation (SOPPA) frame such that dynamic reaction field contributions are included at the RPA level in addition to the static response described at the SOPPA level but with HF induced dipole moments. We conduct calculations on para-nitro-aniline and para-nitro-phenolate using said model in addition to dynamic PE-RPA and PE-CAM-B3LYP. We compare the results to recently published PE-CCSD data and demonstrate how the cost effective SOPPA-based model successfully recovers a great portion of the inherent PE-RPA error when the observable is the solvatochromic shift. We furthermore demonstrate that whenever the change in density resulting from the ground state-excited state electronic transition in the solute is not associated with a significant change in the electric field, dynamic response contributions formulated at the HF level of theory manage to capture the majority of the system response originating from derivative densities. Copyright © 2012 Wiley Periodicals, Inc.

Berry curvature dipole in Weyl semimetal materials: An ab initio study

NASA Astrophysics Data System (ADS)

Zhang, Yang; Sun, Yan; Yan, Binghai

2018-01-01

Noncentrosymmetric metals are anticipated to exhibit a dc photocurrent in the nonlinear optical response caused by the Berry curvature dipole in momentum space. Weyl semimetals (WSMs) are expected to be excellent candidates for observing these nonlinear effects because they carry a large Berry curvature concentrated in small regions, i.e., near the Weyl points. We have implemented the semiclassical Berry curvature dipole formalism into an ab initio scheme and investigated the second-order nonlinear response for two representative groups of materials: the TaAs-family type-I WSMs and the MoTe2-family type-II WSMs. Both types of WSMs exhibited a Berry curvature dipole in which type-II Weyl points are usually superior to the type-I WSM because of the strong tilt. Corresponding nonlinear susceptibilities in several materials promise a nonlinear Hall effect in the dc field limit, which is within the experimentally detectable range.

The electric dipole moment of DNA-binding HU protein calculated by the use of an NMR database.

PubMed

Takashima, S; Yamaoka, K

1999-08-30

Electric birefringence measurements indicated the presence of a large permanent dipole moment in HU protein-DNA complex. In order to substantiate this observation, numerical computation of the dipole moment of HU protein homodimer was carried out by using NMR protein databases. The dipole moments of globular proteins have hitherto been calculated with X-ray databases and NMR data have never been used before. The advantages of NMR databases are: (a) NMR data are obtained, unlike X-ray databases, using protein solutions. Accordingly, this method eliminates the bothersome question as to the possible alteration of the protein structure due to the transition from the crystalline state to the solution state. This question is particularly important for proteins such as HU protein which has some degree of internal flexibility; (b) the three-dimensional coordinates of hydrogen atoms in protein molecules can be determined with a sufficient resolution and this enables the N-H as well as C = O bond moments to be calculated. Since the NMR database of HU protein from Bacillus stearothermophilus consists of 25 models, the surface charge as well as the core dipole moments were computed for each of these structures. The results of these calculations show that the net permanent dipole moments of HU protein homodimer is approximately 500-530 D (1 D = 3.33 x 10(-30) Cm) at pH 7.5 and 600-630 D at the isoelectric point (pH 10.5). These permanent dipole moments are unusually large for a small protein of the size of 19.5 kDa. Nevertheless, the result of numerical calculations is compatible with the electro-optical observation, confirming a very large dipole moment in this protein.

Simulations of resonant Raman response in bundles of semiconductor carbon nanotubes

NASA Astrophysics Data System (ADS)

Roslyak, Oleksiy; Doorn, Stephen; Haroz, Erik; Duque, Juan; Crochet, Jared; Telg, Hagen; Hight Walker, Angela; Simpson, Jeffrey; Piryatinski, Andrei

This work is motivated by experimental study of resonant Raman response associated with E22 exciton state coupled to G+-mode vibrational mode in bundles of (6,5) semiconductor carbon nanotubes. In order to provide an insight into experimental data, we model Raman excitation spectra using our modified discrete dipole approximation (DDA) method. The calculations account for the exciton states polarized along and across the nanotube axis that are characterized by a small energy splitting. Strong polarization of the nanotubes forming the bundle results in the exciton state mixing whose spectroscopic signatures such as peaks positions, line widths, and depolarization ratio are calculated and compared to the experiment. Furthermore, the effects of the energy and structural disorder, as well as structural defects within the bundle are also examined and compared with the experimental data.

Ratiometric fluorescence measurements and imaging of the dipole potential in cell plasma membranes

NASA Astrophysics Data System (ADS)

Shynkar, Vasyl V.; Klymchenko, Andrey S.; Duportail, Guy; Demchenko, Alexander P.; Mély, Yves

2004-09-01

Development of fluorescence microscopic methods is limited by the application of new dyes, the response of which could be sensitive to different functional states in the living cells, and, in particular, to electrostatic potentials on their plasma membranes. Recently, we showed that newly designed 3-hydroxyflavone fluorescence dyes are highly electrochromic and show a strong two-band ratiometric response to electric dipole potential in lipid membranes. In the present report we extend these observations and describe a new generation of these dyes as electrochromic probes in biomembrane research. Modification of the membrane dipole potential was achieved by addition of 6-ketocholestanol (6-KC), cholesterol and phloretin. The dipole potential was also estimated by the reference probe di-8-ANEPPS. As an example, we show that on addition of 6-KC there occurs a dramatic change of the intensity ratio of the two emission bands, which is easily detected as a change of color. We describe in detail the applications of one of these dyes, PPZ8, to the studies of cells in suspension or attached to the glass surface. Confocal microscopy demonstrates strong preference of the probe for the cell plasma membrane, which allows us to apply this dye for studying electrostatic and other biomembrane properties. We demonstrate that the two-color response provides a direct and convenient way to measure the dipole potential in the plasma membrane. Applying PPZ8 in confocal microcopy and two-photon microspectroscopy allowed us to provide two-color imaging of the membrane dipole potential on the level of a single cell.

First-Principles Framework to Compute Sum-Frequency Generation Vibrational Spectra of Semiconductors and Insulators.

PubMed

Wan, Quan; Galli, Giulia

2015-12-11

We present a first-principles framework to compute sum-frequency generation (SFG) vibrational spectra of semiconductors and insulators. The method is based on density functional theory and the use of maximally localized Wannier functions to compute the response to electric fields, and it includes the effect of electric field gradients at surfaces. In addition, it includes quadrupole contributions to SFG spectra, thus enabling the verification of the dipole approximation, whose validity determines the surface specificity of SFG spectroscopy. We compute the SFG spectra of ice I_{h} basal surfaces and identify which spectra components are affected by bulk contributions. Our results are in good agreement with experiments at low temperature.

Stagnancy of the pygmy dipole resonance

NASA Astrophysics Data System (ADS)

Sun, Xu-Wei; Chen, Jing; Lu, Ding-Hui

2018-01-01

The pygmy dipole resonance (PDR) of nickel isotopes is studied using the deformed random phase approximation method. The isoscalar character of the pygmy resonance is confirmed, and the correlation between the pygmy resonance and neutron skin thickness is discussed. Our investigation shows a linear correlation between PDR integral cross section and neutron skin thickness when the excess neutrons lie in pf orbits, with a correlation rate of about 0.27 fm-1. However, in more neutron-rich nickel isotopes, the growth of the pygmy dipole resonance is stagnant. Although the neutron skin thickness increases, the whole skin is not active. There is an inertial part in the nuclei 70-78Ni which does not participate in the pygmy resonance actively and as a result, contributes little to the photo-absorption cross section. Supported by National Science Foundation of China

Giant Dipole Resonance in light and heavy nuclei beyond selfconsistent mean field theory

NASA Astrophysics Data System (ADS)

Krewald, Siegfried; Lyutorovich, Nikolay; Tselyaev, Victor; Speth, Josef; Gruemmer, Frank; Reinhard, Paul-Gerhard

2012-10-01

While bulk properties of stable nuclei are successfully reproduced by mean-field theories employing effective interactions, the dependence of the centroid energy of the electric giant dipole resonance on the nucleon number A is not. This problem is cured by considering many-particle correlations beyond mean-field theory, which we do within a selfconsistent generalization of the Quasiparticle Time Blocking Approximation [1,2]. The electric giant dipole resonances in ^16O, ^40Ca, and ^208Pb are calculated using two new Skyrme interactions. Perspectives for an extension to effective field theories[3] are discussed.[4pt] [1] V. Tselyaev et al., Phys.Rev.C75, 014315(2007).[0pt] [2] N. Lyutorovich et al., submitted to Phys.Rev.Lett.[0pt] [3] S. Krewald et al., Prog.Part.Nucl.Phys.67, 322(2012).

Studies of singlet Rydberg series of LiH derived from Li(nl) + H(1s), with n ≤ 6 and l ≤ 4

NASA Astrophysics Data System (ADS)

Gim, Yeongrok; Lee, Chun-Woo

2014-10-01

The 50 singlet states of LiH composed of 49 Rydberg states and one non-Rydberg ionic state derivable from Li(nl) + H(1s), with n ≤ 6 and l ≤ 4, are studied using the multi-reference configuration interaction method combined with the Stuttgart/Köln group's effective core potential/core polarization potential method. Basis functions that can yield energy levels up to the 6g orbital of Li have been developed, and they are used with a huge number of universal Kaufmann basis functions for Rydberg states. The systematics and regularities of the physical properties such as potential energies, quantum defects, permanent dipole moments, transition dipole moments, and nonadiabatic coupling matrix elements of the Rydberg series are studied. The behaviors of potential energy curves and quantum defect curves are explained using the Fermi approximation. The permanent dipole moments of the Rydberg series reveal that they are determined by the sizes of the Rydberg orbitals, which are proportional to n2. Interesting mirror relationships of the dipole moments are observed between l-mixed Rydberg series, with the rule Δl = ±1, except for s-d mixing, which is also accompanied by n-mixing. The members of the l-mixed Rydberg series have dipole moments with opposite directions. The first derivatives of the dipole moment curves, which show the charge-transfer component, clearly show not only mirror relationships in terms of direction but also oscillations. The transition dipole moment matrix elements of the Rydberg series are determined by the small-r region, with two consequences. One is that the transition dipole moment matrix elements show n-3/2 dependence. The other is that the magnitudes of the transition dipole moment matrix elements decrease rapidly as l increases.

Energy dissipation of rigid dipoles in a viscous fluid under the action of a time-periodic field: The influence of thermal bath and dipole interaction

NASA Astrophysics Data System (ADS)

Lyutyy, T. V.; Reva, V. V.

2018-05-01

Ferrofluid heating by an external alternating field is studied based on the rigid dipole model, where the magnetization of each particle in a fluid is supposed to be firmly fixed in the crystal lattice. Equations of motion, employing Newton's second law for rotational motion, the condition of rigid body rotation, and the assumption that the friction torque is proportional to angular velocity are used. This oversimplification permits us to expand the model easily: to take into account the thermal noise and interparticle interaction that allows us to estimate from unified positions the role of thermal activation and dipole interaction in the heating process. Our studies are conducted in three stages. The exact expressions for the average power loss of a single particle are obtained within the dynamical approximation. Then, in the stochastic case, the power loss of a single particle is estimated analytically using the Fokker-Planck equation and numerically using the effective Langevin equation. Finally, the power loss for the particle ensemble is obtained using the molecular dynamics method. Here, the local dipole fields are calculated approximately based on the Barnes-Hut algorithm. The revealed trends in the behavior of both a single particle and the particle ensemble suggest the way of choosing the conditions for obtaining the maximum heating efficiency. The competitiveness character of the interparticle interaction and thermal noise is investigated in detail. Two situations, when the thermal noise rectifies the power loss reduction caused by the interaction, are described. The first of them is related to the complete destruction of dense clusters at high noise intensity. The second one originates from the rare switching of the particles in clusters due to thermal activation, when the noise intensity is relatively weak. In this way, the constructive role of noise appears in the system.

Finite-difference modeling of the electroseismic logging in a fluid-saturated porous formation

NASA Astrophysics Data System (ADS)

Guan, Wei; Hu, Hengshan

2008-05-01

In a fluid-saturated porous medium, an electromagnetic (EM) wavefield induces an acoustic wavefield due to the electrokinetic effect. A potential geophysical application of this effect is electroseismic (ES) logging, in which the converted acoustic wavefield is received in a fluid-filled borehole to evaluate the parameters of the porous formation around the borehole. In this paper, a finite-difference scheme is proposed to model the ES logging responses to a vertical low frequency electric dipole along the borehole axis. The EM field excited by the electric dipole is calculated separately by finite-difference first, and is considered as a distributed exciting source term in a set of extended Biot's equations for the converted acoustic wavefield in the formation. This set of equations is solved by a modified finite-difference time-domain (FDTD) algorithm that allows for the calculation of dynamic permeability so that it is not restricted to low-frequency poroelastic wave problems. The perfectly matched layer (PML) technique without splitting the fields is applied to truncate the computational region. The simulated ES logging waveforms approximately agree with those obtained by the analytical method. The FDTD algorithm applies also to acoustic logging simulation in porous formations.

A Lenz's law experiment revisited

NASA Astrophysics Data System (ADS)

Sawicki, Charles A.

2000-10-01

A dipole magnet model predicts a terminal velocity VT proportional to 1/n for n attached identical cylindrical magnets dropped down a copper pipe. Experiments show that VT increases approximately linearly with n. The explanation for this difference is presented.

Ro-vibronic transition intensities for triatomic molecules from the exact kinetic energy operator; electronic spectrum for the C̃ 1B2 ← X̃ 1A1 transition in SO2.

PubMed

Zak, Emil J; Tennyson, Jonathan

2017-09-07

A procedure for calculating ro-vibronic transition intensities for triatomic molecules within the Born-Oppenheimer approximation is reported. Ro-vibrational energy levels and wavefunctions are obtained with the DVR3D suite, which solves the nuclear motion problem with an exact kinetic energy operator. Absolute transition intensities are calculated both with the Franck-Condon approximation and with a full transition dipole moment surface. The theoretical scheme is tested on C̃  1 B 2  ← X̃  1 A 1 ro-vibronic transitions of SO 2 . Ab initio potential energy and dipole moment surfaces are generated for this purpose. The calculated ro-vibronic transition intensities and cross sections are compared with the available experimental and theoretical data.

Theoretical evaluation of the radiative lifetimes of LiCs and NaCs in the A1Σ+ state

NASA Astrophysics Data System (ADS)

Mabrouk, N.; Berriche, H.

2017-08-01

Calculations of the adiabatic potential energy curves and the transition dipole moments between the ground (A1Σ+) and the first excited (A1Σ+) states have been determined for the LiCs and NaCs molecules. The calculations are performed using an ab initio approach based on non-empirical pseudopotentials for Cs+, Li+ and Na+ cores, parameterized l-dependent polarization potentials and full configuration interaction calculations. The potential energy curves and the transition dipole moment are used to estimate the radiative lifetimes of the vibrational levels of the A+Σ+ state using the Franck-Condon (FC) approximation and the approximate sum rule method. The radiative lifetimes associated with the A+Σ+ state are presented here for the first time. These data can help experimentalists to optimize photoassociative formation of ultracold molecules and their longevity in a trap or in an optical lattice.

A process-based investigation into the impact of the Congo basin deforestation on surface climate

NASA Astrophysics Data System (ADS)

Bell, Jean P.; Tompkins, Adrian M.; Bouka-Biona, Clobite; Sanda, I. Seidou

2015-06-01

The sensitivity of climate to the loss of the Congo basin rainforest through changes in land cover properties is examined using a regional climate model. The complete removal of the Congo basin rainforest results in a dipole rainfall anomaly pattern, characterized by a decrease (˜-42%) in rainfall over the western Congo and an increase (˜10%) in the basin's eastern part. Three further experiments systematically examine the individual response to the changes in albedo, surface roughness, and evapotranspiration efficiency that accompany deforestation. The increased albedo (˜) caused by the Congo basin rainforest clearance results in cooler and drier climate conditions over the entire basin. The drying is accompanied with a reduction in available surface energy. Reducing evapotranspiration efficiency or roughness length produces similar positive air temperature anomaly patterns. The decreased evapotranspiration efficiency leads to a dipole response in rainfall, similar to that resulting from a reduced surface roughness following Congo basin rainforest clearance. This precipitation anomaly pattern is strongly linked to the change in low-level water vapor transport, the influence of the Rift valley highlands, and the spatial pattern of water recycling activity. The climate responds linearly to the separate albedo, surface roughness, and evapotranspiration efficiency changes, which can be summed to produce a close approximation to the impact of the full deforestation experiment. It is suggested that the widely contrasting climate responses to deforestation in the literature could be partly due to the relative magnitude of change of the radiative and nonradiative parameterizations in their respective land surface schemes.

Effect of Loop Geometry on TEM Response Over Layered Earth

NASA Astrophysics Data System (ADS)

Qi, Youzheng; Huang, Ling; Wu, Xin; Fang, Guangyou; Yu, Gang

2014-09-01

A large horizontal loop located on the ground or carried by an aircraft are the most common sources of the transient electromagnetic method. Although topographical factors or airplane outlines make the loop of arbitrary shape, magnetic sources are generally represented as a magnetic dipole or a circular loop, which may bring about significant errors in the calculated response. In this paper, we present a method for calculating the response of a loop of arbitrary shape (for which the description can be obtained by different methods, including GPS localization) in air or on the surface of a stratified earth. The principle of reciprocity is firstly used to exchange the functions of the transmitting loop and the dipole receiver, then the response of a vertical or a horizontal magnetic dipole is calculated beforehand, and finally the line integral of the second kind is employed to get the transient response. Analytical analysis and comparisons depict that our work got very good results in many situations. Synthetic and field examples are given in the end to show the effect of loop geometry and how our method improves the precision of the EM response.

Structural and dipolar properties of the voltage-dependent pore former alamethicin in octanol/dioxane.

PubMed Central

Schwarz, G; Savko, P

1982-01-01

Dielectric constant and loss of the membrane-active peptide alamethicin in octanol/dioxane mixtures have been measured at frequencies between 5 kHz and 50 MHz. On the basis of a rotational mechanism of dipolar orientation, the observed dispersion provides information regarding size, shape, and dipole moment of the structural entities which the solute may assume in media of diverse lipophilicity. Particularly detailed results are obtained in a pure octanol solvent where an apparent molecular weight of alamethicin could be determined. It turns out that in this quite lipophilic medium most of the peptide material exists as a monomer particle that has approximate length and diameter of 35 and 13 A, respectively. It carries a dipole moment of approximately 75 Debye units (directed nearly parallel to the long axis). At our concentrations of a few milligrams per milliliters, appreciable formation of dimers by head-to-tail linkage is indicated. When the octanol content is reduced by adding greater amounts of dioxane, larger particles are encountered. This is accompanied by a decrease of the effective polarity. The inherent increase of hydrophilicity in the dioxane-enriched solvent apparently favors another monomer conformation that has a low dipole moment and easily aggregates to some kind of micelle. PMID:7115881

Dipolar ordering and glassy freezing in methanol-{beta}-hydroquinone-clathrate

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

Woll, H.; Rheinstadter, M. C.; Kruchten, F.

2001-06-01

The dielectric, structural, and thermodynamic properties of single crystals of methanol-{beta}-hydroquinone-clathrates have been studied as function of temperature and of the concentration x of the polar guest molecules. At higher temperatures the dielectric response along the threefold crystal axis is of the quasi-one-dimensional Ising type. At lower temperatures the higher concentrated samples order antiferroelectrically whereas the lower concentrated ones freeze into dipole glasses. The behavior is interpreted in terms of the methanol dipole moments coupled by the electric dipole-dipole interaction which is highly frustrated because of the rhombohedral symmetry of the lattice. The dielectric relaxations have been analyzed.

Ab initio calculation of the rotational spectrum of methane vibrational ground state

NASA Astrophysics Data System (ADS)

Cassam-Chenaï, P.; Liévin, J.

2012-05-01

In a previous article we have introduced an alternative perturbation scheme to the traditional one starting from the harmonic oscillator, rigid rotator Hamiltonian, to find approximate solutions of the spectral problem for rotation-vibration molecular Hamiltonians. The convergence of our method for the methane vibrational ground state rotational energy levels was quicker than that of the traditional method, as expected, and our predictions were quantitative. In this second article, we study the convergence of the ab initio calculation of effective dipole moments for methane within the same theoretical frame. The first order of perturbation when applied to the electric dipole moment operator of a spherical top gives the expression used in previous spectroscopic studies. Higher orders of perturbation give corrections corresponding to higher centrifugal distortion contributions and are calculated accurately for the first time. Two potential energy surfaces of the literature have been used for solving the anharmonic vibrational problem by means of the vibrational mean field configuration interaction approach. Two corresponding dipole moment surfaces were calculated in this work at a high level of theory. The predicted intensities agree better with recent experimental values than their empirical fit. This suggests that our ab initio dipole moment surface and effective dipole moment operator are both highly accurate.

Effect of EEG electrode density on dipole localization accuracy using two realistically shaped skull resistivity models.

PubMed

Laarne, P H; Tenhunen-Eskelinen, M L; Hyttinen, J K; Eskola, H J

2000-01-01

The effect of number of EEG electrodes on the dipole localization was studied by comparing the results obtained using the 10-20 and 10-10 electrode systems. Two anatomically detailed models with resistivity values of 177.6 omega m and 67.0 omega m for the skull were applied. Simulated potential values generated by current dipoles were applied to different combinations of the volume conductors and electrode systems. High and low resistivity models differed slightly in favour of the lower skull resistivity model when dipole localization was based on noiseless data. The localization errors were approximately three times larger using low resistivity model for generating the potentials, but applying high resistivity model for the inverse solution. The difference between the two electrode systems was minor in favour of the 10-10 electrode system when simulated, noiseless potentials were used. In the presence of noise the dipole localization algorithm operated more accurately using the denser electrode system. In conclusion, increasing the number of recording electrodes seems to improve the localization accuracy in the presence of noise. The absolute skull resistivity value also affects the accuracy, but using an incorrect value in modelling calculations seems to be the most serious source of error.

Electric transition dipole moment in pre-Born-Oppenheimer molecular structure theory.

PubMed

Simmen, Benjamin; Mátyus, Edit; Reiher, Markus

2014-10-21

This paper presents the calculation of the electric transition dipole moment in a pre-Born-Oppenheimer framework. Electrons and nuclei are treated equally in terms of the parametrization of the non-relativistic total wave function, which is written as a linear combination of basis functions constructed from explicitly correlated Gaussian functions and the global vector representation. The integrals of the electric transition dipole moment are derived corresponding to these basis functions in both the length and the velocity representation. The calculations are performed in laboratory-fixed Cartesian coordinates without relying on coordinates which separate the center of mass from the translationally invariant degrees of freedom. The effect of the overall motion is eliminated through translationally invariant integral expressions. The electric transition dipole moment is calculated between two rovibronic levels of the H2 molecule assignable to the lowest rovibrational states of the X (1)Σ(g)(+) and B (1)Σ(u)(+) electronic states in the clamped-nuclei framework. This is the first evaluation of this quantity in a full quantum mechanical treatment without relying on the Born-Oppenheimer approximation.

Fabrication of a prototype dipole for the SSC Low Energy Booster

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

Spencer, C.M.

1993-12-01

The Low Energy Booster of the Superconducting Super Collider (SSC) will be a synchrotron containing 96 dipoles operating between 0.13 T and 1.35 T at 10 Hz. Each dipole`s 1.865 m-long core is made from {approximately}2900 steel laminations (lams), each 52 {times} 66 cm and 0.635 mm thick. A need to minimize power supply costs and stringent field specifications led to a straight core with very tight mechanical tolerances of the order of 0.05 mm. To satisfy these tolerances, we decided to stack the core in a vertical position; i.e., with the laminations laid horizontally. We designed and built anmore » unusual vertical stacking fixture that pivots into a horizontal position after all the laminations have been stacked and compressed and four support angles welded onto the laminations. The stacking fixture, our experience using it, and conclusions as to the merits of stacking such a long core vertically will be described. The methods of insulating and potting the pancake coils and their installation into the unsplittable core is also described.« less

Diffusion-mediated dephasing in the dipole field around a single spherical magnetic object.

PubMed

Buschle, Lukas R; Kurz, Felix T; Kampf, Thomas; Triphan, Simon M F; Schlemmer, Heinz-Peter; Ziener, Christian Herbert

2015-11-01

In this work, the time evolution of the free induction decay caused by the local dipole field of a spherical magnetic perturber is analyzed. The complicated treatment of the diffusion process is replaced by the strong-collision-approximation that allows a determination of the free induction decay in dependence of the underlying microscopic tissue parameters such as diffusion coefficient, sphere radius and susceptibility difference. The interplay between susceptibility- and diffusion-mediated effects yields several dephasing regimes of which, so far, only the classical regimes of motional narrowing and static dephasing for dominant and negligible diffusion, respectively, were extensively examined. Due to the asymmetric form of the dipole field for spherical objects, the free induction decay exhibits a complex component in contradiction to the cylindrical case, where the symmetric local dipole field only causes a purely real induction decay. Knowledge of the shape of the corresponding frequency distribution is necessary for the evaluation of more sophisticated pulse sequences and a detailed understanding of the off-resonance distribution allows improved quantification of transverse relaxation. Copyright © 2015 Elsevier Inc. All rights reserved.

Halo-induced large enhancement of soft dipole excitation of 11Li observed via proton inelastic scattering

NASA Astrophysics Data System (ADS)

Tanaka, J.; Kanungo, R.; Alcorta, M.; Aoi, N.; Bidaman, H.; Burbadge, C.; Christian, G.; Cruz, S.; Davids, B.; Diaz Varela, A.; Even, J.; Hackman, G.; Harakeh, M. N.; Henderson, J.; Ishimoto, S.; Kaur, S.; Keefe, M.; Krücken, R.; Leach, K. G.; Lighthall, J.; Padilla Rodal, E.; Randhawa, J. S.; Ruotsalainen, P.; Sanetullaev, A.; Smith, J. K.; Workman, O.; Tanihata, I.

2017-11-01

Proton inelastic scattering off a neutron halo nucleus, 11Li, has been studied in inverse kinematics at the IRIS facility at TRIUMF. The aim was to establish a soft dipole resonance and to obtain its dipole strength. Using a high quality 66 MeV 11Li beam, a strongly populated excited state in 11Li was observed at Ex = 0.80 ± 0.02 MeV with a width of Γ = 1.15 ± 0.06 MeV. A DWBA (distorted-wave Born approximation) analysis of the measured differential cross section with isoscalar macroscopic form factors leads us to conclude that this observed state is excited in an electric dipole (E1) transition. Under the assumption of isoscalar E1 transitions, the strength is evaluated to be extremely large amounting to 30 ∼ 296 Weisskopf units, exhausting 2.2% ∼ 21% of the isoscalar E1 energy-weighted sum rule (EWSR) value. The large observed strength originates from the halo and is consistent with the simple di-neutron model of 11Li halo.

Temperature Dependence of the Thermal Conductivity of a Trapped Dipolar Bose-Condensed Gas

NASA Astrophysics Data System (ADS)

Yavari, H.

2018-02-01

The thermal conductivity of a trapped dipolar Bose condensed gas is calculated as a function of temperature in the framework of linear response theory. The contributions of the interactions between condensed and noncondensed atoms and between noncondensed atoms in the presence of both contact and dipole-dipole interactions are taken into account to the thermal relaxation time, by evaluating the self-energies of the system in the Beliaev approximation. We will show that above the Bose-Einstein condensation temperature ( T > T BEC ) in the absence of dipole-dipole interaction, the temperature dependence of the thermal conductivity reduces to that of an ideal Bose gas. In a trapped Bose-condensed gas for temperature interval k B T << n 0 g B , E p << k B T ( n 0 is the condensed density and g B is the strength of the contact interaction), the relaxation rates due to dipolar and contact interactions between condensed and noncondensed atoms change as {τ}_{dd12}^{-1}∝ {e}^{-E/{k}_BT} and τ c12 ∝ T -5, respectively, and the contact interaction plays the dominant role in the temperature dependence of the thermal conductivity, which leads to the T -3 behavior of the thermal conductivity. In the low-temperature limit, k B T << n 0 g B , E p >> k B T, since the relaxation rate {τ}_{c12}^{-1} is independent of temperature and the relaxation rate due to dipolar interaction goes to zero exponentially, the T 2 temperature behavior for the thermal conductivity comes from the thermal mean velocity of the particles. We will also show that in the high-temperature limit ( k B T > n 0 g B ) and low momenta, the relaxation rates {τ}_{c12}^{-1} and {τ}_{dd12}^{-1} change linearly with temperature for both dipolar and contact interactions and the thermal conductivity scales linearly with temperature.

Electric Field Detection in Sawfish and Shovelnose Rays

PubMed Central

Wueringer, Barbara E.; Jnr, Lyle Squire; Kajiura, Stephen M.; Tibbetts, Ian R.; Hart, Nathan S.; Collin, Shaun P.

2012-01-01

In the aquatic environment, living organisms emit weak dipole electric fields, which spread in the surrounding water. Elasmobranchs detect these dipole electric fields with their highly sensitive electroreceptors, the ampullae of Lorenzini. Freshwater sawfish, Pristis microdon, and two species of shovelnose rays, Glaucostegus typus and Aptychotrema rostrata were tested for their reactions towards weak artificial electric dipole fields. The comparison of sawfishes and shovelnose rays sheds light on the evolution and function of the elongated rostrum (‘saw’) of sawfish, as both groups evolved from a shovelnose ray-like ancestor. Electric stimuli were presented both on the substrate (to mimic benthic prey) and suspended in the water column (to mimic free-swimming prey). Analysis of around 480 behavioural sequences shows that all three species are highly sensitive towards weak electric dipole fields, and initiate behavioural responses at median field strengths between 5.15 and 79.6 nVcm−1. The response behaviours used by sawfish and shovelnose rays depended on the location of the dipoles. The elongation of the sawfish’s rostrum clearly expanded their electroreceptive search area into the water column and enables them to target free-swimming prey. PMID:22848543

Effects of a strong magnetic field on internal gravity waves: trapping, phase mixing, reflection, and dynamical chaos

NASA Astrophysics Data System (ADS)

Loi, Shyeh Tjing; Papaloizou, John C. B.

2018-07-01

The spectrum of oscillation modes of a star provides information not only about its material properties (e.g. mean density), but also its symmetries. Spherical symmetry can be broken by rotation and/or magnetic fields. It has been postulated that strong magnetic fields in the cores of some red giants are responsible for their anomalously weak dipole mode amplitudes (the `dipole dichotomy' problem), but a detailed understanding of how gravity waves interact with strong fields is thus far lacking. In this work, we attack the problem through a variety of analytical and numerical techniques, applied to a localized region centred on a null line of a confined axisymmetric magnetic field which is approximated as being cylindrically symmetric. We uncover a rich variety of phenomena that manifest when the field strength exceeds a critical value, beyond which the symmetry is drastically broken by the Lorentz force. When this threshold is reached, the spatial structure of the g modes becomes heavily altered. The dynamics of wave packet propagation transitions from regular to chaotic, which is expected to fundamentally change the organization of the mode spectrum. In addition, depending on their frequency and the orientation of field lines with respect to the stratification, waves impinging on different parts of the magnetized region are found to undergo either reflection or trapping. Trapping regions provide an avenue for energy loss through Alfvén wave phase mixing. Our results may find application in various astrophysical contexts, including the dipole dichotomy problem, the solar interior, and compact star oscillations.

Effects of a strong magnetic field on internal gravity waves: trapping, phase mixing, reflection and dynamical chaos

NASA Astrophysics Data System (ADS)

Loi, Shyeh Tjing; Papaloizou, John C. B.

2018-04-01

The spectrum of oscillation modes of a star provides information not only about its material properties (e.g. mean density), but also its symmetries. Spherical symmetry can be broken by rotation and/or magnetic fields. It has been postulated that strong magnetic fields in the cores of some red giants are responsible for their anomalously weak dipole mode amplitudes (the "dipole dichotomy" problem), but a detailed understanding of how gravity waves interact with strong fields is thus far lacking. In this work, we attack the problem through a variety of analytical and numerical techniques, applied to a localised region centred on a null line of a confined axisymmetric magnetic field which is approximated as being cylindrically symmetric. We uncover a rich variety of phenomena that manifest when the field strength exceeds a critical value, beyond which the symmetry is drastically broken by the Lorentz force. When this threshold is reached, the spatial structure of the g-modes becomes heavily altered. The dynamics of wave packet propagation transitions from regular to chaotic, which is expected to fundamentally change the organisation of the mode spectrum. In addition, depending on their frequency and the orientation of field lines with respect to the stratification, waves impinging on different parts of the magnetised region are found to undergo either reflection or trapping. Trapping regions provide an avenue for energy loss through Alfvén wave phase mixing. Our results may find application in various astrophysical contexts, including the dipole dichotomy problem, the solar interior, and compact star oscillations.

SYMBMAT: Symbolic computation of quantum transition matrix elements

NASA Astrophysics Data System (ADS)

Ciappina, M. F.; Kirchner, T.

2012-08-01

We have developed a set of Mathematica notebooks to compute symbolically quantum transition matrices relevant for atomic ionization processes. The utilization of a symbolic language allows us to obtain analytical expressions for the transition matrix elements required in charged-particle and laser induced ionization of atoms. Additionally, by using a few simple commands, it is possible to export these symbolic expressions to standard programming languages, such as Fortran or C, for the subsequent computation of differential cross sections or other observables. One of the main drawbacks in the calculation of transition matrices is the tedious algebraic work required when initial states other than the simple hydrogenic 1s state need to be considered. Using these notebooks the work is dramatically reduced and it is possible to generate exact expressions for a large set of bound states. We present explicit examples of atomic collisions (in First Born Approximation and Distorted Wave Theory) and laser-matter interactions (within the Dipole and Strong Field Approximations and different gauges) using both hydrogenic wavefunctions and Slater-Type Orbitals with arbitrary nlm quantum numbers as initial states. Catalogue identifier: AEMI_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEMI_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC license, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 71 628 No. of bytes in distributed program, including test data, etc.: 444 195 Distribution format: tar.gz Programming language: Mathematica Computer: Single machines using Linux or Windows (with cores with any clock speed, cache memory and bits in a word) Operating system: Any OS that supports Mathematica. The notebooks have been tested under Windows and Linux and with versions 6.x, 7.x and 8.x Classification: 2.6 Nature of problem: The notebooks generate analytical expressions for quantum transition matrix elements required in diverse atomic processes: ionization by ion, electron, or photon impact and ionization within the framework of strong field physics. In charged-particle collisions approaches based on perturbation theory enjoy widespread utilization. Accordingly, we have chosen the First Born Approximation and Distorted Wave theories as examples. In light-matter interactions, the main ingredient for many types of calculations is the dipole transition matrix in its different formulations, i.e. length, velocity, and acceleration gauges. In all these cases the transitions of interest occur between a bound state and a continuum state which can be described in different ways. With the notebooks developed in the present work it is possible to calculate transition matrix elements analytically for any set of quantum numbers nlm of initial hydrogenic states or Slater-Type Orbitals and for plane waves or Coulomb waves as final continuum states. Solution method: The notebooks employ symbolic computation to generate analytical expressions for transition matrix elements used in both collision and light-matter interaction physics. fba_hyd.nb - This notebook computes analytical expressions for the transition matrix of collision-induced ionization in the First Born Approximation (FBA). The transitions considered are from a bound hydrogenic state with arbitrary quantum numbers nlm to a continuum state represented by a plane wave (PW) or a Coulomb wave (CW). distorted_hyd.nb - This notebook computes analytical expressions for the transition matrix of collision-induced ionization in Distorted Wave (DW) theories. The transitions considered are from a (distorted) bound hydrogenic state with arbitrary quantum numbers nlm to a distorted-wave continuum state. The computations are based on scalar and vectorial integrals (see the text for details). dipoleLength_hyd.nb - This notebook computes analytical expressions for the dipole transition matrix in length gauge. The transitions considered are from a bound hydrogenic state with arbitrary quantum numbers nlm to a continuum state represented by a PW (the Strong Field Approximation (SFA)) or a CW (the Coulomb-Volkov Approximation (CVA)). dipoleVelocity_hyd.nb - This notebook computes analytical expressions for the dipole transition matrix in velocity gauge. The transitions considered are from a bound hydrogenic state with arbitrary quantum numbers nlm to a continuum state represented by a PW (the SFA) or a CW (the CVA). dipoleAcceleration_hyd.nb - This notebook computes analytical expressions for the dipole transition matrix in acceleration gauge. The transitions considered are from a bound hydrogenic state with arbitrary quantum numbers nlm to a continuum state represented by a PW (the SFA). For the case of the CVA we only include the transition from the 1s state to a continuum state represented by a CW. fba_STO.nb - This notebook computes analytical expressions for the transition matrix of collision-induced ionization in the FBA. The transitions considered are from a Slater-Type Orbital (STO) with arbitrary quantum numbers nlm to a continuum state represented by a PW or a CW. distorted_STO.nb - This notebook computes analytical expressions for the transition matrix of collision-induced ionization in DW theories. The transitions considered are from a (distorted) STO with arbitrary quantum numbers nlm to a distorted-wave continuum state. The computations are based on scalar and vectorial integrals (see the text for details). dipoleLength_STO.nb - This notebook computes analytical expressions for the dipole transition matrix in length gauge. The transitions considered are from an STO with arbitrary quantum numbers nlm to a continuum state represented by a PW (the SFA) or a CW (the CVA). dipoleVelocity_STO.nb - This notebook computes analytical expressions for the dipole transition matrix in velocity gauge. The transitions considered are from an STO with arbitrary quantum numbers nlm to a continuum state represented by a PW (the SFA) or a CW (the CVA). dipoleAcceleration_STO.nb - This notebook computes analytical expressions for the dipole transition matrix in acceleration gauge. The transitions considered are from an STO with arbitrary quantum numbers nlm to a continuum state represented by a PW (the SFA). The symbolic expressions obtained within each notebook can be exported to standard programming languages such as Fortran or C using the Format.m package (see the text and Ref. Sofroniou (1993) [16] for details). Running time: Computational times vary according to the transition matrix selected and quantum numbers nlm of the initial state used. The typical running time is several minutes, but it will take longer for large values of nlm.

The dynamics of current carriers in standing Alfvén waves: Parallel electric fields in the auroral acceleration region

NASA Astrophysics Data System (ADS)

Wright, Andrew N.; Allan, W.; Ruderman, Michael S.; Elphic, R. C.

2002-07-01

The acceleration of current carriers in an Alfvén wave current system is considered. The model incorporates a dipole magnetic field geometry, and we present an analytical solution of the two-fluid equations by successive approximations. The leading solution corresponds to the familiar single-fluid toroidal oscillations. The next order describes the nonlinear dynamics of electrons responsible for carrying a few μAm-2 field aligned current into the ionosphere. The solution shows how most of the electron acceleration in the magnetosphere occurs within 1 RE of the ionosphere, and that a parallel electric field of the order of 1 mVm-1 is responsible for energising the electrons to 1 keV. The limitations of the electron fluid approximation are considered, and a qualitative solution including electron beams and a modified E∥ is developed in accord with observations. We find that the electron acceleration can be nonlinear, (ve∥∇∥)ve∥ > ωve∥, as a result of our nonuniform equilibrium field geometry even when ve∥ is less than the Alfvén speed. Our calculation also elucidates the processes through which E∥ is generated and supported.

Polarization and angle independent magneto-electric Fano resonance in multilayer hetero-nanoshells

NASA Astrophysics Data System (ADS)

Wang, Wudeng; Xiong, Li; Zheng, Li; Li, Wei; Shi, Ying; Qi, Jianguang

2018-05-01

In this work, we have demonstrated that the Si-SiO2 -Au multilayer hetero-nanoshells can support the polarization and angle independent magneto-electric Fano resonance. Such Fano resonance arises from the direct destructive interference between the orthogonal electric dipole mode of Au core and magnetic dipole mode of the Si shell and is independent of the angle due to the high structural symmetry. In contrast to metal particle arrays, here is a possibility to generate controllable interaction between the electric and magnetic dipole resonances of individual nanoshell with the structural features. The discrete magnetic responses provided directly by the Si shell pave the groundwork for designing the magnetic responses at optical frequencies and enable many fascinating applications in nanophotonics.

Resonant Raman scattering from silicon nanoparticles enhanced by magnetic response.

PubMed

Dmitriev, Pavel A; Baranov, Denis G; Milichko, Valentin A; Makarov, Sergey V; Mukhin, Ivan S; Samusev, Anton K; Krasnok, Alexander E; Belov, Pavel A; Kivshar, Yuri S

2016-05-05

Enhancement of optical response with high-index dielectric nanoparticles is attributed to the excitation of their Mie-type magnetic and electric resonances. Here we study Raman scattering from crystalline silicon nanoparticles and reveal that magnetic dipole modes have a much stronger effect on the scattering than electric modes of the same order. We demonstrate experimentally a 140-fold enhancement of the Raman signal from individual silicon spherical nanoparticles at the magnetic dipole resonance. Our results confirm the importance of the optically-induced magnetic response of subwavelength dielectric nanoparticles for enhancing light-matter interactions.

Coupled-cluster sum-frequency generation nonlinear susceptibilities of methyl (CH3) and methylene (CH2) groups.

PubMed

Tetsassi Feugmo, Conrard Giresse; Liégeois, Vincent; Champagne, Benoît

2017-11-15

The first vibrational sum frequency generation (SFG) spectra based on molecular properties calculated at the coupled cluster singles and doubles (CCSD) level of approximation have been simulated for interfacial model alkyl chains, providing benchmark data for comparisons with approximate methods, including density functional theory (DFT). The approach proceeds in three steps. In the first two steps, the molecular spectral properties are determined: the vibrational normal modes and frequencies and then the derivatives of the dipole moment and of the polarizability with respect to the normal coordinates. These derivatives are evaluated with a numerical differentiation approach, of which the accuracy was monitored using Romberg's procedure. Then, in the last step, a three-layer model is employed to evaluate the macroscopic second-order nonlinear optical responses and thereby the simulated SFG spectra of the alkyl interface. Results emphasize the following facts: (i) the dipole and polarizability derivatives calculated at the DFT level with the B3LYP exchange-correlation functional can differ, with respect to CCSD, by as much as ±10 to 20% and ±20 to 50% for the CH 3 and CH 2 vibrations, respectively; (ii) these differences are enhanced when considering the SFG intensities as well as their variations as a function of the experimental configuration (ppp versus ssp) and as a function of the tilt and rotation angles, defining the orientation of the alkyl chain at the interface; (iii) these differences originate from both the vibrational normal coordinates and the Cartesian derivatives of the dipole moment and polarizability; (iv) freezing the successive fragments of the alkyl chain strongly modifies the SFG spectrum and enables highlighting the delocalization effects between the terminal CH 3 group and its neighboring CH 2 units; and finally (v) going from the free chain to the free methyl model, and further to C 3v constraints on leads to large variations of two ratios that are frequently used to probe the molecular orientation at the interface, the (r + r)/r + ratio for both antisymmetric and symmetric CH 3 vibrations and the I ppp /I ssp ratio.

Testing the anisotropy of cosmic acceleration from Pantheon supernovae sample

NASA Astrophysics Data System (ADS)

Sun, Z. Q.; Wang, F. Y.

2018-05-01

In this paper, we study the anisotropy of cosmic acceleration the using Pantheon sample, which includes 1049 spectroscopically confirmed type Ia supernovae (SNe Ia) covering the redshift range 0.01 < z < 2.3. In hemisphere comparison method, we find the dipole direction is (l = 110 ± 11°, b = 15 ± 19°) with the maximum anisotropy level of δ =0.105 {}^{+0.002}_{-0.005}. From the dipole fitting method, we find that the magnitude of anisotropy is A = (2.6 ± 2.6) × 10-4, and the direction of the dipole (l = 108.2°+43.0°-76.9°, b = 7.1°+41.2°-77.5°) in the galactic coordinate system. The result is weakly dependent on redshift from the redshift tomography analysis. The anisotropy is small and the isotropic cosmological model is an excellent approximation.

Plasmonic reflectance anisotropy spectroscopy of metal nanoparticles on a semiconductor surface

NASA Astrophysics Data System (ADS)

Kosobukin, V. A.; Korotchenkov, A. V.

2016-12-01

A theory of plasmonic differential anisotropic reflection of light from nanoparticles located near the interface between media is developed. The model of a monolayer consisting of identical ellipsoidal metal particles occupying sites of a rectangular lattice is investigated. Effective plasmonic polarizabilities of nanoparticles in the layer are calculated self-consistently using the Green's function technique in the quasipoint dipole approximation. The local-field effect caused by anisotropic dipole plasmons of particles in the layer and their image dipoles is taken into account. The lately observed resonant reflectance anisotropy spectra of indium nanoclusters on InAs surface are explained by the difference between frequencies of plasmons with the orthogonal polarizations in the surface plane. The difference between the plasmon frequencies is attributed to anisotropy of the particles shape or/and the layer structure; the signs of frequency difference for the two types of anisotropy being different.

Study on the Coupling Mechanism of the Orthogonal Dipoles with Surface Plasmon in Green LED by Cathodoluminescence.

PubMed

Feng, Yulong; Chen, Zhizhong; Jiang, Shuang; Li, Chengcheng; Chen, Yifan; Zhan, Jinglin; Chen, Yiyong; Nie, Jingxin; Jiao, Fei; Kang, Xiangning; Li, Shunfeng; Yu, Tongjun; Zhang, Guoyi; Shen, Bo

2018-04-16

We analyzed the coupling behavior between the localized surface plasmon (LSP) and quantum wells (QWs) using cathodoluminescence (CL) in a green light-emitting diodes (LED) with Ag nanoparticles (NPs) filled in photonic crystal (PhC) holes. Photoluminescence (PL) suppression and CL enhancement were obtained for the same green LED sample with the Ag NP array. Time-resolved PL (TRPL) results indicate strong coupling between the LSP and the QWs. Three-dimensional (3D) finite difference time domain (FDTD) simulation was performed using a three-body model consisting of two orthogonal dipoles and a single Ag NP. The LSP–QWs coupling effect was separated from the electron-beam (e-beam)–LSP–QW system by linear approximation. The energy dissipation was significantly reduced by the z-dipole introduction under the e-beam excitation. In this paper, the coupling mechanism is discussed and a novel emission structure is proposed.

Demonstration of current drive by a rotating magnetic dipole field

NASA Astrophysics Data System (ADS)

Giersch, L.; Slough, J. T.; Winglee, R.

2007-04-01

Abstract.A dipole-like rotating magnetic field was produced by a pair of circular, orthogonal coils inside a metal vacuum chamber. When these coils were immersed in plasma, large currents were driven outside the coils: the currents in the plasma were generated and sustained by the rotating magnetic dipole (RMD) field. The peak RMD-driven current was at roughly two RMD coil radii, and this current (60 kA m-) was sufficient to reverse the ambient magnetic field (33 G). Plasma density, electron temperature, magnetic field and current probes indicated that plasma formed inside the coils, then expanded outward until the plasma reached equilibrium. This equilibrium configuration was adequately described by single-fluid magnetohydrodynamic equilibrium, wherein the cross product of the driven current and magnetic filed was approximately equal to the pressure gradient. The ratio of plasma pressure to magnetic field pressure, β, was locally greater than unity.

Isospin Character of Low-Lying Pygmy Dipole States in Pb208 via Inelastic Scattering of O17 Ions

NASA Astrophysics Data System (ADS)

Crespi, F. C. L.; Bracco, A.; Nicolini, R.; Mengoni, D.; Pellegri, L.; Lanza, E. G.; Leoni, S.; Maj, A.; Kmiecik, M.; Avigo, R.; Benzoni, G.; Blasi, N.; Boiano, C.; Bottoni, S.; Brambilla, S.; Camera, F.; Ceruti, S.; Giaz, A.; Million, B.; Morales, A. I.; Vandone, V.; Wieland, O.; Bednarczyk, P.; Ciemała, M.; Grebosz, J.; Krzysiek, M.; Mazurek, K.; Zieblinski, M.; Bazzacco, D.; Bellato, M.; Birkenbach, B.; Bortolato, D.; Calore, E.; Cederwall, B.; Charles, L.; de Angelis, G.; Désesquelles, P.; Eberth, J.; Farnea, E.; Gadea, A.; Görgen, A.; Gottardo, A.; Isocrate, R.; Jolie, J.; Jungclaus, A.; Karkour, N.; Korten, W.; Menegazzo, R.; Michelagnoli, C.; Molini, P.; Napoli, D. R.; Pullia, A.; Recchia, F.; Reiter, P.; Rosso, D.; Sahin, E.; Salsac, M. D.; Siebeck, B.; Siem, S.; Simpson, J.; Söderström, P.-A.; Stezowski, O.; Theisen, Ch.; Ur, C.; Valiente-Dobón, J. J.

2014-07-01

The properties of pygmy dipole states in Pb208 were investigated using the Pb208(O17, O17'γ) reaction at 340 MeV and measuring the γ decay with high resolution with the AGATA demonstrator array. Cross sections and angular distributions of the emitted γ rays and of the scattered particles were measured. The results are compared with (γ, γ') and (p, p') data. The data analysis with the distorted wave Born approximation approach gives a good description of the elastic scattering and of the inelastic excitation of the 2+ and 3- states. For the dipole transitions a form factor obtained by folding a microscopically calculated transition density was used for the first time. This has allowed us to extract the isoscalar component of the 1- excited states from 4 to 8 MeV.

The influence of train leakage currents on the LEP dipole field

NASA Astrophysics Data System (ADS)

Bravin, E.; Brun, G.; Dehning, B.; Drees, A.; Galbraith, P.; Geitz, M.; Henrichsen, K.; Koratzinos, M.; Mugnai, G.; Tonutti, M.

The determination of the mass and the width of the Z boson at CERN's LEP accelerator, an e+e- storage ring with a circumference of approximately 27 km, imposes heavy demands on the knowledge of the LEP counter-rotating electron and positron beam energies. The precision required is of the order of 1 MeV or ≈ 20 ppm. Due to its size, the LEP collider is influenced by various macroscopic and regional factors such as the position of the moon or seasonal changes of the rainfall in the area, as reported earlier. A new and not less surprising effect on the LEP energy was observed in 1995: railroad trains in the Geneva region perturb the dipole field. A parasitic flow of electricity, originating from the trains, travels along the LEP vacuum chamber, affecting the LEP dipole field. An account of the phenomenon with its explanation substantiated by dedicated measurements is presented.

Molecular polarizability of water from local dielectric response theory

DOE PAGES

Ge, Xiaochuan; Lu, Deyu

2017-08-08

Here, we propose a fully ab initio theory to compute the electron density response under the perturbation in the local field. This method is based on our recently developed local dielectric response theory [Phys. Rev. B 92, 241107(R), 2015], which provides a rigorous theoretical framework to treat local electronic excitations in both nite and extended systems beyond the commonly employed dipole approximation. We have applied this method to study the electronic part of the molecular polarizability of water in ice Ih and liquid water. Our results reveal that the crystal field of the hydrogen-bond network has strong anisotropic effects, whichmore » significantly enhance the out-of-plane component and suppress the in-plane component perpendicular to the bisector direction. The contribution from the charge transfer is equally important, which increases the isotropic molecular polarizability by 5-6%. Our study provides new insights into the dielectric properties of water, which form the basis to understand electronic excitations in water and to develop accurate polarizable force fields of water.« less

The study of dielectric properties of the endohedral fullerenes

NASA Astrophysics Data System (ADS)

Bhusal, Shusil

Dielectric response of the metal nitride fullerenes is studied using the density functional theory at the all-electron level using generalized gradient approximation. The dielectric response is studied by computing the static dipole polarizabilities using the finite field method, i.e. by numerically differentiating the dipole moments with respect to electric field. The endohedral fullerenes studied in this work are Sc3N C68(6140), Sc3N C68(6146), Sc3N C70(7854), Sc3N C70(7960), Sc3N C76(17490), Sc3N C78(22010), Sc3N C80(31923), Sc3N C80(31924), Sc3N C82(39663), Sc3N C90(43), Sc3N C90(44), Sc3N C92(85), Sc3N C94(121), Sc3N C96(186), Sc3N C98(166). Using the Voronoi and Hirschfield approaches as implemented in our NRLMOL code, we determine the atomic contributions to the total polarizability. The site-specific contributions to the polarizability of endohedral fullerenes allowed us to determine the polarizability of two subsystems: the fullerene shell and the encapsulated Sc3N unit. Our results showed that the contributions to the total polarizability from the encapsulated Sc3N units are vanishingly small. Thus, the total polarizability of the endohedral fullerene is almost entirely due to the outer fullerene shell. These fullerenes are excellent molecular models of a Faraday cage.

Evidence for a quantum dipole liquid state in an organic quasi–two-dimensional material

NASA Astrophysics Data System (ADS)

Hassan, Nora; Cunningham, Streit; Mourigal, Martin; Zhilyaeva, Elena I.; Torunova, Svetlana A.; Lyubovskaya, Rimma N.; Schlueter, John A.; Drichko, Natalia

2018-06-01

Mott insulators are commonly pictured with electrons localized on lattice sites, with their low-energy degrees of freedom involving spins only. Here, we observe emergent charge degrees of freedom in a molecule-based Mott insulator κ-(BEDT-TTF)2Hg(SCN)2Br, resulting in a quantum dipole liquid state. Electrons localized on molecular dimer lattice sites form electric dipoles that do not order at low temperatures and fluctuate with frequency detected experimentally in our Raman spectroscopy experiments. The heat capacity and Raman scattering response are consistent with a scenario in which the composite spin and electric dipole degrees of freedom remain fluctuating down to the lowest measured temperatures.

Coercivity of domain wall motion in thin films of amorphous rare earth-transition metal alloys

NASA Technical Reports Server (NTRS)

Mansuripur, M.; Giles, R. C.; Patterson, G.

1991-01-01

Computer simulations of a two dimensional lattice of magnetic dipoles are performed on the Connection Machine. The lattice is a discrete model for thin films of amorphous rare-earth transition metal alloys, which have application as the storage media in erasable optical data storage systems. In these simulations, the dipoles follow the dynamic Landau-Lifshitz-Gilbert equation under the influence of an effective field arising from local anisotropy, near-neighbor exchange, classical dipole-dipole interactions, and an externally applied field. Various sources of coercivity, such as defects and/or inhomogeneities in the lattice, are introduced and the subsequent motion of domain walls in response to external fields is investigated.

Tunable multiband plasmonic response of indium antimonide touching microrings in the terahertz range.

PubMed

Moridsadat, Maryam; Golmohammadi, Saeed; Baghban, Hamed

2018-06-01

In this paper, we propose a terahertz (THz) plasmonic structure that supports three resonance modes, including the charge transfer plasmon (CTP), the bonding dipole-dipole plasmon, and the antibonding dipole-dipole plasmon, which can be strongly tuned by geometrical parameters, passively, and the temperature, actively. The structure exhibits a considerable thermal sensitivity of more than 0.01 THz/K. The introduced multiband and tunable THz plasmonic structures offer important applications in thermal switches, thermo-optical modulators, broadband filters, design of multifunctional molecules originating from the multiband specification of the proposed structure, and improvement in plasmonic sensor applications stemming from a detailed study of the CTP mode.

Multiple transparency windows and Fano interferences induced by dipole-dipole couplings

NASA Astrophysics Data System (ADS)

Diniz, E. C.; Borges, H. S.; Villas-Boas, C. J.

2018-04-01

We investigate the optical properties of a two-level system (TLS) coupled to a one-dimensional array of N other TLSs with dipole-dipole coupling between the first neighbors. The first TLS is probed by a weak field, and we assume that it has a decay rate much greater than the decay rates of the other TLSs. For N =1 and in the limit of a Rabi frequency of a probe field much smaller than the dipole-dipole coupling, the optical response of the first TLS, i.e., its absorption and dispersion, is equivalent to that of a three-level atomic system in the configuration which allows one to observe the electromagnetically induced transparency (EIT) phenomenon. Thus, here we investigate an induced transparency phenomenon where the dipole-dipole coupling plays the same role as the control field in EIT in three-level atoms. We describe this physical phenomenon, named a dipole-induced transparency (DIT), and investigate how it scales with the number of coupled TLSs. In particular, we have shown that the number of TLSs coupled to the main TLS is exactly equal to the number of transparency windows. The ideas presented here are very general and can be implemented in different physical systems, such as an array of superconducting qubits, or an array of quantum dots, spin chains, optical lattices, etc.

Point Charges Optimally Placed to Represent the Multipole Expansion of Charge Distributions

PubMed Central

Onufriev, Alexey V.

2013-01-01

We propose an approach for approximating electrostatic charge distributions with a small number of point charges to optimally represent the original charge distribution. By construction, the proposed optimal point charge approximation (OPCA) retains many of the useful properties of point multipole expansion, including the same far-field asymptotic behavior of the approximate potential. A general framework for numerically computing OPCA, for any given number of approximating charges, is described. We then derive a 2-charge practical point charge approximation, PPCA, which approximates the 2-charge OPCA via closed form analytical expressions, and test the PPCA on a set of charge distributions relevant to biomolecular modeling. We measure the accuracy of the new approximations as the RMS error in the electrostatic potential relative to that produced by the original charge distribution, at a distance the extent of the charge distribution–the mid-field. The error for the 2-charge PPCA is found to be on average 23% smaller than that of optimally placed point dipole approximation, and comparable to that of the point quadrupole approximation. The standard deviation in RMS error for the 2-charge PPCA is 53% lower than that of the optimal point dipole approximation, and comparable to that of the point quadrupole approximation. We also calculate the 3-charge OPCA for representing the gas phase quantum mechanical charge distribution of a water molecule. The electrostatic potential calculated by the 3-charge OPCA for water, in the mid-field (2.8 Å from the oxygen atom), is on average 33.3% more accurate than the potential due to the point multipole expansion up to the octupole order. Compared to a 3 point charge approximation in which the charges are placed on the atom centers, the 3-charge OPCA is seven times more accurate, by RMS error. The maximum error at the oxygen-Na distance (2.23 Å ) is half that of the point multipole expansion up to the octupole order. PMID:23861790

Studies of singlet Rydberg series of LiH derived from Li(nl) + H(1s), with n ≤ 6 and l ≤ 4

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

Gim, Yeongrok; Department of Chemistry, Ajou University, Suwon 443-749; Lee, Chun-Woo, E-mail: clee@ajou.ac.kr

2014-10-14

The 50 singlet states of LiH composed of 49 Rydberg states and one non-Rydberg ionic state derivable from Li(nl) + H(1s), with n ≤ 6 and l ≤ 4, are studied using the multi-reference configuration interaction method combined with the Stuttgart/Köln group's effective core potential/core polarization potential method. Basis functions that can yield energy levels up to the 6g orbital of Li have been developed, and they are used with a huge number of universal Kaufmann basis functions for Rydberg states. The systematics and regularities of the physical properties such as potential energies, quantum defects, permanent dipole moments, transition dipolemore » moments, and nonadiabatic coupling matrix elements of the Rydberg series are studied. The behaviors of potential energy curves and quantum defect curves are explained using the Fermi approximation. The permanent dipole moments of the Rydberg series reveal that they are determined by the sizes of the Rydberg orbitals, which are proportional to n{sup 2}. Interesting mirror relationships of the dipole moments are observed between l-mixed Rydberg series, with the rule Δl = ±1, except for s–d mixing, which is also accompanied by n-mixing. The members of the l-mixed Rydberg series have dipole moments with opposite directions. The first derivatives of the dipole moment curves, which show the charge-transfer component, clearly show not only mirror relationships in terms of direction but also oscillations. The transition dipole moment matrix elements of the Rydberg series are determined by the small-r region, with two consequences. One is that the transition dipole moment matrix elements show n{sup −3/2} dependence. The other is that the magnitudes of the transition dipole moment matrix elements decrease rapidly as l increases.« less

Spin response of magnetic dipole transitions in 156Gd and 164Dy

NASA Astrophysics Data System (ADS)

Frekers, D.; Bohle, D.; Richter, A.; Abegg, R.; Azuma, R. E.; Celler, A.; Chan, C.; Drake, T. E.; Jackson, K. P.; King, J. D.; Miller, C. A.; Schubank, R.; Watson, J.; Yen, S.

1989-03-01

Intermediate energy proton scattering has been used to probe the spin part of the recently discovered low-lying isovector magnetic dipole transitions in the rotational rare earth nuclei 156Gd and 164Dy. A large spin response is found in 164Dy, whereas in 156Gd the results are consistent with the picture of a predominantly convective excitation. The results are discussed in the context of the IBA-2 model and recent RPA calculations.

Independent component analysis of EEG dipole source localization in resting and action state of brain

NASA Astrophysics Data System (ADS)

Almurshedi, Ahmed; Ismail, Abd Khamim

2015-04-01

EEG source localization was studied in order to determine the location of the brain sources that are responsible for the measured potentials at the scalp electrodes using EEGLAB with Independent Component Analysis (ICA) algorithm. Neuron source locations are responsible in generating current dipoles in different states of brain through the measured potentials. The current dipole sources localization are measured by fitting an equivalent current dipole model using a non-linear optimization technique with the implementation of standardized boundary element head model. To fit dipole models to ICA components in an EEGLAB dataset, ICA decomposition is performed and appropriate components to be fitted are selected. The topographical scalp distributions of delta, theta, alpha, and beta power spectrum and cross coherence of EEG signals are observed. In close eyes condition it shows that during resting and action states of brain, alpha band was activated from occipital (O1, O2) and partial (P3, P4) area. Therefore, parieto-occipital area of brain are active in both resting and action state of brain. However cross coherence tells that there is more coherence between right and left hemisphere in action state of brain than that in the resting state. The preliminary result indicates that these potentials arise from the same generators in the brain.

Kramers–Henneberger Form of Strong Field Theory with the Correction of Dipole Approximation

NASA Astrophysics Data System (ADS)

Huo, Yi-Ning; Li, Jian; Ma, Feng-Cai

2018-04-01

Not Available Supported by the National Natural Science Foundation of China under Grant Nos 11274149 and 11304185, and the Program of Shenyang Key Laboratory of Optoelectronic Materials and Technology under Grant No F12-254-1-00.

On the exchange-hole model of London dispersion forces

NASA Astrophysics Data System (ADS)

Ángyán, János G.

2007-07-01

First-principles derivation is given for the heuristic exchange-hole model of London dispersion forces by Becke and Johnson [J. Chem. Phys. 122, 154104 (2005)]. A one-term approximation is used for the dynamic charge density response function, and it is shown that a central nonempirical ingredient of the approximate nonexpanded dispersion energy is the charge density autocorrelation function, a two-particle property, related to the exchange-correlation hole. In the framework of a dipolar approximation of the Coulomb interaction around the molecular origin, one obtains the so-called Salem-Tang-Karplus approximation to the C6 dispersion coefficient. Alternatively, by expanding the Coulomb interaction around the center of charge (centroid) of the exchange-correlation hole associated with each point in the molecular volume, a multicenter expansion is obtained around the centroids of electron localization domains, always in terms of the exchange-correlation hole. In order to get a formula analogous to that of Becke and Johnson, which involves the exchange-hole only, further assumptions are needed, related to the difficulties of obtaining the expectation value of a two-electron operator from a single determinant. Thus a connection could be established between the conventional fluctuating charge density model of London dispersion forces and the notion of the "exchange-hole dipole moment" shedding some light on the true nature of the approximations implicit in the Becke-Johnson model.

Pyroelectricity of water ice.

PubMed

Wang, Hanfu; Bell, Richard C; Iedema, Martin J; Schenter, Gregory K; Wu, Kai; Cowin, James P

2008-05-22

Water ice usually is thought to have zero pyroelectricity by symmetry. However, biasing it with ions breaks the symmetry because of the induced partial dipole alignment. This unmasks a large pyroelectricity. Ions were soft-landed upon 1 mum films of water ice at temperatures greater than 160 K. When cooled below 140-150 K, the dipole alignment locks in. Work function measurements of these films then show high and reversible pyroelectric activity from 30 to 150 K. For an initial approximately 10 V induced by the deposited ions at 160 K, the observed bias below 150 K varies approximately as 10 Vx(T/150 K)2. This implies that water has pyroelectric coefficients as large as that of many commercial pyroelectrics, such as lead zirconate titanate (PZT). The pyroelectricity of water ice, not previously reported, is in reasonable agreement with that predicted using harmonic analysis of a model system of SPC ice. The pyroelectricity is observed in crystalline and compact amorphous ice, deuterated or not. This implies that for water ice between 0 and 150 K (such as astrophysical ices), temperature changes can induce strong electric fields (approximately 10 MV/m) that can influence their chemistry, ion trajectories, or binding.

Parity-violating electric-dipole transitions in helium

NASA Technical Reports Server (NTRS)

Hiller, J.; Sucher, J.; Bhatia, A. K.; Feinberg, G.

1980-01-01

The paper examines parity-violating electric-dipole transitions in He in order to gain insight into the reliability of approximate calculations which are carried out for transitions in many-electron atoms. The contributions of the nearest-lying states are computed with a variety of wave functions, including very simple product wave functions, Hartree-Fock functions and Hylleraas-type wave functions with up to 84 parameters. It is found that values of the matrix elements of the parity-violating interaction can differ considerably from the values obtained from the good wave functions, even when these simple wave functions give accurate values for the matrix elements in question

Molecular ub figure-of-merit studies of solid solutions

NASA Astrophysics Data System (ADS)

Healy, David; Thomas, Philip R.; Szablewski, Marek; Cross, Graham H.

1995-10-01

The dipole moments ((mu) ) of a series of zwitterionic nonlinear optical chromophores doped into poly(methyl methacrylate) have been determined. Values of between 34 D and 38 D have been measured through the fitting of a uncurtailed Langevin function to the incidence angle dependence of the p-p second harmonic intensity generated from corona poled films. It is shown that accurate values of dipole moment can only be determined when the poling fields are lower than approximately 100 MVm-1 above which existing electric field poling models appear to be inadequate. The reasons for this are as yet unknown, possible mechanisms of the effect are presented.

Geoid Anomalies and the Near-Surface Dipole Distribution of Mass

NASA Technical Reports Server (NTRS)

Turcotte, D. L.; Ockendon, J. R.

1978-01-01

Although geoid or surface gravity anomalies cannot be uniquely related to an interior distribution of mass, they can be related to a surface mass distribution. However, over horizontal distances greater than about 100 km, the condition of isostatic equilibrium above the asthenosphere is a good approximation and the total mass per unit column is zero. Thus the surface distribution of mass is also zero. For this case we show that the surface gravitational potential anomaly can be uniquely related to a surface dipole distribution of mass. Variations in the thickness of the crust and lithosphere can be expected to produce undulations in the geoid.

Quantum effects in the capture of charged particles by dipolar polarizable symmetric top molecules. I. General axially nonadiabatic channel treatment.

PubMed

Auzinsh, M; Dashevskaya, E I; Litvin, I; Nikitin, E E; Troe, J

2013-08-28

The rate coefficients for capture of charged particles by dipolar polarizable symmetric top molecules in the quantum collision regime are calculated within an axially nonadiabatic channel approach. It uses the adiabatic approximation with respect to rotational transitions of the target within first-order charge-dipole interaction and takes into account the gyroscopic effect that decouples the intrinsic angular momentum from the collision axis. The results are valid for a wide range of collision energies (from single-wave capture to the classical limit) and dipole moments (from the Vogt-Wannier and fly-wheel to the adiabatic channel limit).

Static magnetic susceptibility, crystal field and exchange interactions in rare earth titanate pyrochlores.

PubMed

Malkin, B Z; Lummen, T T A; van Loosdrecht, P H M; Dhalenne, G; Zakirov, A R

2010-07-14

The experimental temperature dependence (T = 2-300 K) of single crystal bulk and site susceptibilities of rare earth titanate pyrochlores R(2)Ti(2)O(7) (R = Sm, Eu, Gd, Tb, Dy, Ho, Er, Yb) is analyzed in the framework of crystal field theory and a mean field approximation. Analytical expressions for the site and bulk susceptibilities of the pyrochlore lattice are derived taking into account long range dipole-dipole interactions and anisotropic exchange interactions between the nearest neighbor rare earth ions. The sets of crystal field parameters and anisotropic exchange coupling constants have been determined and their variations along the lanthanide series are discussed.

Lidar cross-sections of soot fractal aggregates: Assessment of equivalent-sphere models

NASA Astrophysics Data System (ADS)

Ceolato, Romain; Gaudfrin, Florian; Pujol, Olivier; Riviere, Nicolas; Berg, Matthew J.; Sorensen, Christopher M.

2018-06-01

This work assesses the ability of equivalent-sphere models to reproduce the optical properties of soot aggregates relevant for lidar remote sensing, i.e. the backscattering and extinction cross sections. Lidar cross-sections are computed with a spectral discrete dipole approximation model over the visible-to-infrared (400-5000 nm) spectrum and compared with equivalent-sphere approximations. It is shown that the equivalent-sphere approximation, applied to fractal aggregates, has a limited ability to calculate such cross-sections well. The approximation should thus be used with caution for the computation of broadband lidar cross-sections, especially backscattering, at small and intermediate wavelengths (e.g. UV to visible).

Negative refraction with low absorption using Raman transitions with magnetoelectric coupling

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

Sikes, D. E.; Yavuz, D. D.

2010-07-15

We suggest a scheme for obtaining negative refraction that does not require the simultaneous presence of an electric-dipole and a magnetic-dipole transition near the same transition frequency. The key idea of the scheme is to obtain a strong electric response by using far-off-resonant Raman transitions. We propose to use a pair of electric-dipole Raman transitions and utilize magneto-electric cross coupling to achieve a negative index of refraction without requiring negative permeability. The interference of the two Raman transitions allows tunable negative refraction with low absorption.

The UAH Spinning Terrella Experiment: A Laboratory Analog for the Earth's Magnetosphere

NASA Technical Reports Server (NTRS)

Sheldon, R. B.; Gallagher, D. L.; Craven, P. D.; Whitaker, Ann F. (Technical Monitor)

2001-01-01

The UAH Spinning Terrella Experiment has been modified to include the effect of a second magnet. This is a simple laboratory demonstration of the well-known double-dipole approximation to the Earth's magnetosphere. In addition, the magnet has been biassed $\\sim$-400V which generates a DC glow discharge and traps it in a ring current around the magnet. This ring current is easily imaged with a digital camera and illustrates several significant topological properties of a dipole field. In particular, when the two dipoles are aligned, and therefore repel, they emulate a northward IMF Bz magnetosphere. Such a geometry traps plasma in the high latitude cusps as can be clearly seen in the movies. Likewise, when the two magnets are anti-aligned, they emulate a southward IMF Bz magnetosphere with direct feeding of plasma through the x-line. We present evidence for trapping and heating of the plasma, comparing the dipole-trapped ring current to the cusp-trapped population. We also present a peculiar asymmetric ring current produced in by the plasma at low plasma densities. We discuss the similarities and dissimilarities of the laboratory analog to the collisionless Earth plasma, and implications for the interpretation of IMAGE data.

Electrostatic attraction between neutral microdroplets by ion fluctuations

NASA Astrophysics Data System (ADS)

Sheng, Yu-Jane; Tsao, Heng-Kwong

2004-06-01

The interaction between two aqueous droplets containing ions is investigated. The ion-fluctuation correlation gives rise to attraction between two neutral microdroplets, similar to the van der Waals interaction between neutral atoms. Electrostatic attraction consists of contributions from various induced multipole-multipole interactions, including dipole-dipole < P2z >2 r-6 , dipole-quadrupole < P2z > < Q 2zz > r-8 , dipole-octupole < P2z > < O 2zzz > r-10 , and quadrupole-quadrupole interactions < Q 2zz >2 r-10 . The mean-square multipole moments are determined analytically by linear response theory. The fluctuation-driven attraction is so strong at short distance that it may dominate over the Coulomb repulsion between like-charged droplets. These theoretical results are confirmed by Monte Carlo simulations.

Electrostatic attraction between neutral microdroplets by ion fluctuations.

PubMed

Sheng, Yu-Jane; Tsao, Heng-Kwong

2004-06-01

The interaction between two aqueous droplets containing ions is investigated. The ion-fluctuation correlation gives rise to attraction between two neutral microdroplets, similar to the van der Waals interaction between neutral atoms. Electrostatic attraction consists of contributions from various induced multipole-multipole interactions, including dipole-dipole < P(2)(z) >(2) r(-6), dipole-quadrupole < P(2)(z) > < Q (2)(zz ) > r(-8), dipole-octupole < P(2)(z) > < O (2)(zzz ) > r(-10), and quadrupole-quadrupole interactions < Q (2)(zz ) >(2) r(-10). The mean-square multipole moments are determined analytically by linear response theory. The fluctuation-driven attraction is so strong at short distance that it may dominate over the Coulomb repulsion between like-charged droplets. These theoretical results are confirmed by Monte Carlo simulations.

Stable dipole solitons and soliton complexes in the nonlinear Schrödinger equation with periodically modulated nonlinearity

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

Lebedev, M. E., E-mail: gloriouslair@gmail.com, E-mail: galfimov@yahoo.com; Alfimov, G. L., E-mail: gloriouslair@gmail.com, E-mail: galfimov@yahoo.com; Malomed, Boris A., E-mail: malomed@post.tau.ac.il

We develop a general classification of the infinite number of families of solitons and soliton complexes in the one-dimensional Gross-Pitaevskii/nonlinear Schrödinger equation with a nonlinear lattice pseudopotential, i.e., periodically modulated coefficient in front of the cubic term, which takes both positive and negative local values. This model finds direct implementations in atomic Bose-Einstein condensates and nonlinear optics. The most essential finding is the existence of two branches of dipole solitons (DSs), which feature an antisymmetric shape, being essentially squeezed into a single cell of the nonlinear lattice. This soliton species was not previously considered in nonlinear lattices. We demonstrate thatmore » one branch of the DS family (namely, which obeys the Vakhitov-Kolokolov criterion) is stable, while unstable DSs spontaneously transform into stable fundamental solitons (FSs). The results are obtained in numerical and approximate analytical forms, the latter based on the variational approximation. Some stable bound states of FSs are found too.« less

Polarization-dependent electromagnetic responses of ultrathin and highly flexible asymmetric terahertz metasurfaces

NASA Astrophysics Data System (ADS)

Burrow, Joshua A.; Yahiaoui, Riad; Sarangan, Andrew; Agha, Imad; Mathews, Jay; Searles, Thomas A.

2017-12-01

We report the polarization-dependent electromagnetic response from a series of novel terahertz (THz) metasurfaces where asymmetry is introduced through the displacement of two adjacent metallic arms separated by a distance $\\delta$. For all polarization states, the symmetric metasurface exhibits a low quality (Q) factor fundamental dipole mode. By breaking the symmetry, we experimentally observe a secondary dipole-like mode with a Q factor nearly $9\\times$ higher than the fundamental resonance. As $\\delta$ increases, the fundamental dipole mode $f_{1}$ redshifts and the secondary mode $f_{2}$ blueshifts creating a highly transmissive spectral window. Polarization-dependent measurements reveal a full suppression of $f_{2}$ for all asymmetries at $\\theta \\geq 60^\\circ$. Furthermore, at $\\delta \\geq 60 \\text{ }\\mu\\text{m}$, we observe a polarization selective electromagnetic induced transparency (EIT) for the fundamental mode. This work paves the way for applications in filtering, sensing and slow-light devices common to other high Q factor THz metasurfaces with EIT-like response.

Methods for describing the electromagnetic properties of silver and gold nanoparticles.

PubMed

Zhao, Jing; Pinchuk, Anatoliy O; McMahon, Jeffrey M; Li, Shuzhou; Ausman, Logan K; Atkinson, Ariel L; Schatz, George C

2008-12-01

This Account provides an overview of the methods that are currently being used to study the electromagnetics of silver and gold nanoparticles, with an emphasis on the determination of extinction and surface-enhanced Raman scattering (SERS) spectra. These methods have proven to be immensely useful in recent years for interpreting a wide range of nanoscience experiments and providing the capability to describe optical properties of particles up to several hundred nanometers in dimension, including arbitrary particle structures and complex dielectric environments (adsorbed layers of molecules, nearby metal films, and other particles). While some of the methods date back to Mie's celebrated work a century ago, others are still at the forefront of algorithm development in computational electromagnetics. This Account gives a qualitative description of the physical and mathematical basis behind the most commonly used methods, including both analytical and numerical methods, as well as representative results of applications that are relevant to current experiments. The analytical methods that we discuss are either derived from Mie theory for spheres or from the quasistatic (Gans) model as applied to spheres and spheroids. In this discussion, we describe the use of Mie theory to determine electromagnetic contributions to SERS enhancements that include for retarded dipole emission effects, and the use of the quasistatic approximation for spheroidal particles interacting with dye adsorbate layers. The numerical methods include the discrete dipole approximation (DDA), the finite difference time domain (FDTD) method, and the finite element method (FEM) based on Whitney forms. We discuss applications such as using DDA to describe the interaction of two gold disks to define electromagnetic hot spots, FDTD for light interacting with metal wires that go from particle-like plasmonic response to the film-like transmission as wire dimension is varied, and FEM studies of electromagnetic fields near cubic particles.

Towards novel multiferroic and magnetoelectric materials: dipole stability in tetragonal tungsten bronzes

PubMed Central

Rotaru, Andrei; Miller, Andrew J.; Arnold, Donna C.; Morrison, Finlay D.

2014-01-01

We discuss the strategy for development of novel functional materials with the tetragonal tungsten bronze structure. From the starting composition Ba6GaNb9O30, the effect of A- and B-site substitutions on the dielectric properties is used to develop an understanding of the origin and stability of the dipolar response in these compounds. Both tetragonal strain induced by large B-site cations and local strain variations created by isovalent A-site substitutions enhance dipole stability but result in a dilute, weakly correlated dipolar response and canonical relaxor behaviour. Decreasing cation size at the perovskite A2-site increases the dipolar displacements in the surrounding octahedra, but insufficiently to result in dipole ordering. Mechanisms introducing small A-site lanthanide cations and incorporation of A-site vacancies to induce ferroelectricity and magnetism are presented. PMID:24421377

Electric Dipole Polarizability of ^{48}Ca and Implications for the Neutron Skin.

PubMed

Birkhan, J; Miorelli, M; Bacca, S; Bassauer, S; Bertulani, C A; Hagen, G; Matsubara, H; von Neumann-Cosel, P; Papenbrock, T; Pietralla, N; Ponomarev, V Yu; Richter, A; Schwenk, A; Tamii, A

2017-06-23

The electric dipole strength distribution in ^{48}Ca between 5 and 25 MeV has been determined at RCNP, Osaka from proton inelastic scattering experiments at forward angles. Combined with photoabsorption data at higher excitation energy, this enables the first extraction of the electric dipole polarizability α_{D}(^{48}Ca)=2.07(22)  fm^{3}. Remarkably, the dipole response of ^{48}Ca is found to be very similar to that of ^{40}Ca, consistent with a small neutron skin in ^{48}Ca. The experimental results are in good agreement with ab initio calculations based on chiral effective field theory interactions and with state-of-the-art density-functional calculations, implying a neutron skin in ^{48}Ca of 0.14-0.20 fm.

Electric Dipole Polarizability of Ca 48 and Implications for the Neutron Skin

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

Birkhan, J.; Miorelli, M.; Bacca, S.

The electric dipole strength distribution in 48Ca between 5 and 25 MeV has been determined at RCNP, Osaka, from proton inelastic scattering experiments at forward angles. Combined with photoabsorption data at higher excitation energy, this enables the rst extraction of the electric dipole polarizability D( 48Ca) = 2:07(22) fm 3. Remarkably, the dipole response of 48Ca is found to be very similar to that of 40Ca, consistent with a small neutron skin in 48Ca. The experimental results are in good agreement with ab initio calculations based on chiral e ective eld theory interactions and with state-of-the-art density-functional calculations, implying amore » neutron skin in 48Ca of 0:14 - 0:20 fm.« less

Electric Dipole Polarizability of Ca 48 and Implications for the Neutron Skin

DOE PAGES

Birkhan, J.; Miorelli, M.; Bacca, S.; ...

2017-06-23

The electric dipole strength distribution in 48Ca between 5 and 25 MeV has been determined at RCNP, Osaka, from proton inelastic scattering experiments at forward angles. Combined with photoabsorption data at higher excitation energy, this enables the rst extraction of the electric dipole polarizability D( 48Ca) = 2:07(22) fm 3. Remarkably, the dipole response of 48Ca is found to be very similar to that of 40Ca, consistent with a small neutron skin in 48Ca. The experimental results are in good agreement with ab initio calculations based on chiral e ective eld theory interactions and with state-of-the-art density-functional calculations, implying amore » neutron skin in 48Ca of 0:14 - 0:20 fm.« less

Nuclear Deformation and Neutron Excess as Competing Effects for Dipole Strength in the Pygmy Region

NASA Astrophysics Data System (ADS)

Massarczyk, R.; Schwengner, R.; Dönau, F.; Frauendorf, S.; Anders, M.; Bemmerer, D.; Beyer, R.; Bhatia, C.; Birgersson, E.; Butterling, M.; Elekes, Z.; Ferrari, A.; Gooden, M. E.; Hannaske, R.; Junghans, A. R.; Kempe, M.; Kelley, J. H.; Kögler, T.; Matic, A.; Menzel, M. L.; Müller, S.; Reinhardt, T. P.; Röder, M.; Rusev, G.; Schilling, K. D.; Schmidt, K.; Schramm, G.; Tonchev, A. P.; Tornow, W.; Wagner, A.

2014-02-01

The electromagnetic dipole strength below the neutron-separation energy has been studied for the xenon isotopes with mass numbers A =124, 128, 132, and 134 in nuclear resonance fluorescence experiments using the γELBE bremsstrahlung facility at Helmholtz-Zentrum Dresden-Rossendorf and the HIγS facility at Triangle Universities Nuclear Laboratory Durham. The systematic study gained new information about the influence of the neutron excess as well as of nuclear deformation on the strength in the region of the pygmy dipole resonance. The results are compared with those obtained for the chain of molybdenum isotopes and with predictions of a random-phase approximation in a deformed basis. It turned out that the effect of nuclear deformation plays a minor role compared with the one caused by neutron excess. A global parametrization of the strength in terms of neutron and proton numbers allowed us to derive a formula capable of predicting the summed E1 strengths in the pygmy region for a wide mass range of nuclides.

Shape-Independent Limits to Near-Field Radiative Heat Transfer

NASA Astrophysics Data System (ADS)

Miller, Owen D.; Johnson, Steven G.; Rodriguez, Alejandro W.

2015-11-01

We derive shape-independent limits to the spectral radiative heat transfer rate between two closely spaced bodies, generalizing the concept of a blackbody to the case of near-field energy transfer. Through conservation of energy and reciprocity, we show that each body of susceptibility χ can emit and absorb radiation at enhanced rates bounded by |χ |2/Im χ , optimally mediated by near-field photon transfer proportional to 1 /d2 across a separation distance d . Dipole-dipole and dipole-plate structures approach restricted versions of the limit, but common large-area structures do not exhibit the material enhancement factor and thus fall short of the general limit. By contrast, we find that particle arrays interacting in an idealized Born approximation (i.e., neglecting multiple scattering) exhibit both enhancement factors, suggesting the possibility of orders-of-magnitude improvement beyond previous designs and the potential for radiative heat transfer to be comparable to conductive heat transfer through air at room temperature, and significantly greater at higher temperatures.

Nuclear deformation and neutron excess as competing effects for dipole strength in the pygmy region.

PubMed

Massarczyk, R; Schwengner, R; Dönau, F; Frauendorf, S; Anders, M; Bemmerer, D; Beyer, R; Bhatia, C; Birgersson, E; Butterling, M; Elekes, Z; Ferrari, A; Gooden, M E; Hannaske, R; Junghans, A R; Kempe, M; Kelley, J H; Kögler, T; Matic, A; Menzel, M L; Müller, S; Reinhardt, T P; Röder, M; Rusev, G; Schilling, K D; Schmidt, K; Schramm, G; Tonchev, A P; Tornow, W; Wagner, A

2014-02-21

The electromagnetic dipole strength below the neutron-separation energy has been studied for the xenon isotopes with mass numbers A=124, 128, 132, and 134 in nuclear resonance fluorescence experiments using the γELBE bremsstrahlung facility at Helmholtz-Zentrum Dresden-Rossendorf and the HIγS facility at Triangle Universities Nuclear Laboratory Durham. The systematic study gained new information about the influence of the neutron excess as well as of nuclear deformation on the strength in the region of the pygmy dipole resonance. The results are compared with those obtained for the chain of molybdenum isotopes and with predictions of a random-phase approximation in a deformed basis. It turned out that the effect of nuclear deformation plays a minor role compared with the one caused by neutron excess. A global parametrization of the strength in terms of neutron and proton numbers allowed us to derive a formula capable of predicting the summed E1 strengths in the pygmy region for a wide mass range of nuclides.

The Ba 4d-4f giant dipole resonance in complex Ba/Si compounds

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

Sahle, Ch. J.; Sternemann, C.; Sternemann, H.

2014-08-06

The shape of the Ba 4d–4f giant dipole resonance is studied for Ba atoms embedded inside complex Si networks covering structures consisting of Si nanocages and nanotubes, i.e. the clathrate Ba 8Si 46, the complex compound BaSi 6, and the semiconducting BaSi 2. Here, non-resonant x-ray Raman scattering is used to investigate confinement effects on the shape of the giant resonance in the vicinity of the Ba NIV, V-edge. The distinct momentum transfer dependence of the spectra is analyzed and discussed. The measurements are compared to calculations of the giant resonance within time-dependent local density approximation in the dipole limit.more » No modulation of the giant resonance's shape for Ba atoms confined in different local environments was observed, in contrast to the calculations. The absence of such shape modulation for complex Ba/Si compounds is discussed providing important implications for further studies of giant resonance phenomena utilizing both theory and experiment.« less

The Ba 4d-4f giant dipole resonance in complex Ba/Si compounds

NASA Astrophysics Data System (ADS)

Sahle, Ch J.; Sternemann, C.; Sternemann, H.; Tse, J. S.; Gordon, R. A.; Desgreniers, S.; Maekawa, S.; Yamanaka, S.; Lehmkühler, F.; Wieland, D. C. F.; Mende, K.; Huotari, S.; Tolan, M.

2014-02-01

The shape of the Ba 4d-4f giant dipole resonance is studied for Ba atoms embedded inside complex Si networks covering structures consisting of Si nanocages and nanotubes, i.e. the clathrate Ba8Si46, the complex compound BaSi6, and the semiconducting BaSi2. Here, non-resonant x-ray Raman scattering is used to investigate confinement effects on the shape of the giant resonance in the vicinity of the Ba NIV, V-edge. The distinct momentum transfer dependence of the spectra is analyzed and discussed. The measurements are compared to calculations of the giant resonance within time-dependent local density approximation in the dipole limit. No modulation of the giant resonance’s shape for Ba atoms confined in different local environments was observed, in contrast to the calculations. The absence of such shape modulation for complex Ba/Si compounds is discussed providing important implications for further studies of giant resonance phenomena utilizing both theory and experiment.

Can nonadditive dispersion forces explain chain formation of nanoparticles?

NASA Astrophysics Data System (ADS)

Kwaadgras, Bas W.; Verdult, Maarten W. J.; Dijkstra, Marjolein; van Roij, René

2013-03-01

We study to what extent dielectric nanoparticles prefer to self-assemble into linear chains or into more compact structures. To calculate the Van der Waals (VdW) attraction between the clusters we use the Coupled Dipole Method (CDM), which treats each atom in the nanoparticle as an inducible oscillating point dipole. The VdW attraction then results from the full many-body interactions between the dipoles. For non-capped nanoparticles, we calculate in which configuration the VdW attraction is maximal. We find that in virtually all cases we studied, many-body effects only result in local potential minima at the linear configuration, as opposed to global ones, and that these metastable minima are in most cases rather shallow compared to the thermal energy. In this work, we also compare the CDM results with those from Hamaker-de Boer and Axilrod-Teller theory to investigate the influence of the many-body effects and the accuracy of these two approximate methods.

Extension of the quasistatic far-wing line shape theory to multicomponent anisotropic potentials

NASA Technical Reports Server (NTRS)

Ma, Q.; Tipping, R. H.

1994-01-01

The formalism developed previously for the calculation of the far-wing line shape function and the corresponding absorption coefficient using a single-component anisotropic interaction term and the binary collision and quasistatic approximations is generalized to multicomponent anisotropic potential functions. Explicit expressions are presented for several common cases, including the long-range dipole-dipole plus dipole-quadrupole interaction and a linear molecule interacting with a perturber atom. After determining the multicomponent functional representation for the interaction between the CO2 and Ar from previously published data, we calculate the theoretical line shape function and the corresponding absorption due to the nu(sub 3) band of CO2 in the frequency range 2400-2580 cm(exp -1) and compare our results with previous calculations carried out using a single-component anisotropic interaction, and with the results obtained assuming Lorentzian line shapes. The principal uncertainties in the present results, possible refinements of the theoretical formalism, and the applicability to other systems are discussed briefly.

Enhancing Raman signals through electromagnetic hot zones induced by magnetic dipole resonance of metal-free nanoparticles

NASA Astrophysics Data System (ADS)

Tseng, Yi-Chuan; Lee, Yang-Chun; Chang, Sih-Wei; Lin, Tzu-Yao; Ma, Dai-Liang; Lin, Bo-Cheng; Chen, Hsuen-Li

2017-11-01

In this study, we found that the large area of electromagnetic field hot zone induced through magnetic dipole resonance of metal-free structures can greatly enhance Raman scattering signals. The magnetic resonant nanocavities, based on high-refractive-index silicon nanoparticles (SiNPs), were designed to resonate at the wavelength of the excitation laser of the Raman system. The well-dispersed SiNPs that were not closely packed displayed significant magnetic dipole resonance and gave a Raman enhancement per unit volume of 59 347. The hot zones of intense electric field were generated not only within the nonmetallic NPs but also around them, even within the underlying substrate. We observed experimentally that gallium nitride (GaN) and silicon carbide (SiC) surfaces presenting very few SiNPs (coverage: <0.3%) could display significantly enhanced (>50%) Raman signals. In contrast, the Raman signals of the underlying substrates were not enhanced by gold nanoparticles (AuNPs), even though these NPs displayed a localized surface plasmon resonance (LSPR) phenomenon. A comparison of the areas of the electric field hot zones (E 2 > 10) generated by SiNPs undergoing magnetic dipole resonance with the electric field hot spots (E 2 > 10) generated by AuNPs undergoing LSPR revealed that the former was approximately 70 times that of the latter. More noteworthily, the electromagnetic field hot zone generated from the SiNP is able to extend into the surrounding and underlying media. Relative to metallic NPs undergoing LSPR, these nonmetallic NPs displaying magnetic dipole resonance were more effective at enhancing the Raman scattering signals from analytes that were underlying, or even far away from, them. This application of magnetic dipole resonance in metal-free structures appears to have great potential for use in developing next-generation techniques for Raman enhancement.

Nuclear magnetic relaxation by the dipolar EMOR mechanism: Three-spin systems

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

Chang, Zhiwei; Halle, Bertil, E-mail: bertil.halle@bpc.lu.se

2016-07-21

In aqueous systems with immobilized macromolecules, including biological tissue, the longitudinal spin relaxation of water protons is primarily induced by exchange-mediated orientational randomization (EMOR) of intra- and intermolecular magnetic dipole-dipole couplings. Starting from the stochastic Liouville equation, we have developed a non-perturbative theory that can describe relaxation by the dipolar EMOR mechanism over the full range of exchange rates, dipole couplings, and Larmor frequencies. Here, we implement the general dipolar EMOR theory for a macromolecule-bound three-spin system, where one, two, or all three spins exchange with the bulk solution phase. In contrast to the previously studied two-spin system with amore » single dipole coupling, there are now three dipole couplings, so relaxation is affected by distinct correlations as well as by self-correlations. Moreover, relaxation can now couple the magnetizations with three-spin modes and, in the presence of a static dipole coupling, with two-spin modes. As a result of this complexity, three secondary dispersion steps with different physical origins can appear in the longitudinal relaxation dispersion profile, in addition to the primary dispersion step at the Larmor frequency matching the exchange rate. Furthermore, and in contrast to the two-spin system, longitudinal relaxation can be significantly affected by chemical shifts and by the odd-valued (“imaginary”) part of the spectral density function. We anticipate that the detailed studies of two-spin and three-spin systems that have now been completed will provide the foundation for developing an approximate multi-spin dipolar EMOR theory sufficiently accurate and computationally efficient to allow quantitative molecular-level interpretation of frequency-dependent water-proton longitudinal relaxation data from biophysical model systems and soft biological tissue.« less

Finite difference modelling of dipole acoustic logs in a poroelastic formation with anisotropic permeability

NASA Astrophysics Data System (ADS)

He, Xiao; Hu, Hengshan; Wang, Xiuming

2013-01-01

Sedimentary rocks can exhibit strong permeability anisotropy due to layering, pre-stresses and the presence of aligned microcracks or fractures. In this paper, we develop a modified cylindrical finite-difference algorithm to simulate the borehole acoustic wavefield in a saturated poroelastic medium with transverse isotropy of permeability and tortuosity. A linear interpolation process is proposed to guarantee the leapfrog finite difference scheme for the generalized dynamic equations and Darcy's law for anisotropic porous media. First, the modified algorithm is validated by comparison against the analytical solution when the borehole axis is parallel to the symmetry axis of the formation. The same algorithm is then used to numerically model the dipole acoustic log in a borehole with its axis being arbitrarily deviated from the symmetry axis of transverse isotropy. The simulation results show that the amplitudes of flexural modes vary with the dipole orientation because the permeability tensor of the formation is dependent on the wellbore azimuth. It is revealed that the attenuation of the flexural wave increases approximately linearly with the radial permeability component in the direction of the transmitting dipole. Particularly, when the borehole axis is perpendicular to the symmetry axis of the formation, it is possible to estimate the anisotropy of permeability by evaluating attenuation of the flexural wave using a cross-dipole sonic logging tool according to the results of sensitivity analyses. Finally, the dipole sonic logs in a deviated borehole surrounded by a stratified porous formation are modelled using the proposed finite difference code. Numerical results show that the arrivals and amplitudes of transmitted flexural modes near the layer interface are sensitive to the wellbore inclination.

Dipole strength distributions from HIGS Experiments

NASA Astrophysics Data System (ADS)

Werner, V.; Cooper, N.; Goddard, P. M.; Humby, P.; Ilieva, R. S.; Rusev, G.; Beller, J.; Bernards, C.; Crider, B. P.; Isaak, J.; Kelley, J. H.; Kwan, E.; Löher, B.; Peters, E. E.; Pietralla, N.; Romig, C.; Savran, D.; Scheck, M.; Tonchev, A. P.; Tornow, W.; Yates, S. W.; Zweidinger, M.

2015-05-01

A series of photon scattering experiments has been performed on the double-beta decay partners 76Ge and 76Se, in order to investigate their dipole response up to the neutron separation threshold. Gamma-ray beams from bremsstrahlung at the S-DALINAC and from Compton-backscattering at HIGS have been used to measure absolute cross sections and parities of dipole excited states, respectively. The HIGS data allows for indirect measurement of averaged branching ratios, which leads to significant corrections in the observed excitation cross sections. Results are compared to statistical calculations, to test photon strength functions and the Axel-Brink hypothesis

MUSIC algorithm for location searching of dielectric anomalies from S-parameters using microwave imaging

NASA Astrophysics Data System (ADS)

Park, Won-Kwang; Kim, Hwa Pyung; Lee, Kwang-Jae; Son, Seong-Ho

2017-11-01

Motivated by the biomedical engineering used in early-stage breast cancer detection, we investigated the use of MUltiple SIgnal Classification (MUSIC) algorithm for location searching of small anomalies using S-parameters. We considered the application of MUSIC to functional imaging where a small number of dipole antennas are used. Our approach is based on the application of Born approximation or physical factorization. We analyzed cases in which the anomaly is respectively small and large in relation to the wavelength, and the structure of the left-singular vectors is linked to the nonzero singular values of a Multi-Static Response (MSR) matrix whose elements are the S-parameters. Using simulations, we demonstrated the strengths and weaknesses of the MUSIC algorithm in detecting both small and extended anomalies.

How does the predicted geomagnetic main field variation alter the thermosphere-ionosphere storm-time response?

NASA Astrophysics Data System (ADS)

Maute, A. I.; Lu, G.; Richmond, A. D.

2017-12-01

Earth's magnetic main field plays an important role in the thermosphere-ionosphere (TI) system, as well as its coupling to Earth's magnetosphere. The ionosphere consists of a weakly ionized plasma strongly influenced by the main field and embedded in the thermosphere. Therefore, ion-neutral coupling and ionospheric electrodynamics can influence the plasma distribution and neutral dynamics. There are strong longitude variations of the TI storm response. At high latitude magnetosphere-ionosphere coupling is organized by the geomagnetic main field, leading in general to stronger northern middle latitude storm time response in the American sector due to the geomagnetic dipole location. In addition, the weak geomagnetic main field in the American sector leads to larger local ExB drift and can alter the plasma densities. During geomagnetic storms the intense energy input into the high latitude region is redistributed globally, leading to thermospheric heating, wind circulation changes and alterations of the ionospheric electrodynamics. The storm time changes are measurable in the plasma density, ion drift, temperature, neutral composition, and other parameters. All these changes depend, to some degree, on the geomagnetic main field which changes on decadal time scales. In this study, we employ a forecast model of the geomagnetic main field based on data assimilation and geodynamo modeling [Aubert et al., 2015]. The main field model predicts that in 50 years the South Atlantic Anomaly is further weakened by 2 mT and drifts westward by approximately 10o. The dipole axis moves northward and westward by 2o and 6o, respectively. Simulating the March 2015 geomagnetic storm with the Thermosphere-Ionosphere Electrodynamics General Circulation Model (TIE-GCM) driven by the Assimilative Mapping of Ionospheric Electrodynamics (AMIE), we evaluate the thermosphere-ionosphere response using the geomagnetic main field of 2015, 2065, and 2115. We compare the TI response for 2015 with available satellite data, e.g. Swarm and COSMIC, and discuss the changes in the TI response due to the predicted main field changes to identify regions of potential increase and decrease in the storm time response. Aubert, J., Geophys. J. Int. 203, 1738-1751, 2015, doi: 10.1093/gji/ggv394 .

Electric dipole moments of nanosolvated acid molecules in water clusters.

PubMed

Guggemos, Nicholas; Slavíček, Petr; Kresin, Vitaly V

2015-01-30

The electric dipole moments of (H2O)nDCl (n=3-9) clusters have been measured by the beam-deflection method. Reflecting the (dynamical) charge distribution within the system, the dipole moment contributes information about the microscopic structure of nanoscale solvation. The addition of a DCl molecule to a water cluster results in a strongly enhanced susceptibility. There is evidence for a noticeable rise in the dipole moment occurring at n≈5-6. This size is consistent with predictions for the onset of ionic dissociation. Additionally, a molecular-dynamics model suggests that even with a nominally bound impurity an enhanced dipole moment can arise due to the thermal and zero-point motion of the proton and the water molecules. The experimental measurements and the calculations draw attention to the importance of fluctuations in defining the polarity of water-based nanoclusters and generally to the essential role played by motional effects in determining the response of fluxional nanoscale systems under realistic conditions.

XUV and x-ray elastic scattering of attosecond electromagnetic pulses on atoms

NASA Astrophysics Data System (ADS)

Rosmej, F. B.; Astapenko, V. A.; Lisitsa, V. S.

2017-12-01

Elastic scattering of electromagnetic pulses on atoms in XUV and soft x-ray ranges is considered for ultra-short pulses. The inclusion of the retardation term, non-dipole interaction and an efficient scattering tensor approximation allowed studying the scattering probability in dependence of the pulse duration for different carrier frequencies. Numerical calculations carried out for Mg, Al and Fe atoms demonstrate that the scattering probability is a highly nonlinear function of the pulse duration and has extrema for pulse carrier frequencies in the vicinity of the resonance-like features of the polarization charge spectrum. Closed expressions for the non-dipole correction and the angular dependence of the scattered radiation are obtained.

Comparison between the analysis of the loudness dependency of the auditory N1/P2 component with LORETA and dipole source analysis in the prediction of treatment response to the selective serotonin reuptake inhibitor citalopram in major depression.

PubMed

Mulert, C; Juckel, G; Augustin, H; Hegerl, U

2002-10-01

The loudness dependency of the auditory evoked potentials (LDAEP) is used as an indicator of the central serotonergic system and predicts clinical response to serotonin agonists. So far, LDAEP has been typically investigated with dipole source analysis, because with this method the primary and secondary auditory cortex (with a high versus low serotonergic innervation) can be separated at least in parts. We have developed a new analysis procedure that uses an MRI probabilistic map of the primary auditory cortex in Talairach space and analyzed the current density in this region of interest with low resolution electromagnetic tomography (LORETA). LORETA is a tomographic localization method that calculates the current density distribution in Talairach space. In a group of patients with major depression (n=15), this new method can predict the response to an selective serotonin reuptake inhibitor (citalopram) at least to the same degree than the traditional dipole source analysis method (P=0.019 vs. P=0.028). The correlation of the improvement in the Hamilton Scale is significant with the LORETA-LDAEP-values (0.56; P=0.031) but not with the dipole source analysis LDAEP-values (0.43; P=0.11). The new tomographic LDAEP analysis is a promising tool in the analysis of the central serotonergic system.

Assessing anesthetic activity through modulation of the membrane dipole potential.

PubMed

Davis, Benjamin Michael; Brenton, Jonathan; Davis, Sterenn; Shamsher, Ehtesham; Sisa, Claudia; Grgic, Ljuban; Cordeiro, M Francesca

2017-10-01

There is great individual variation in response to general anesthetics (GAs) leading to difficulties in optimal dosing and sometimes even accidental awareness during general anesthesia (AAGA). AAGA is a rare, but potentially devastating, complication affecting between 0.1% and 2% of patients undergoing surgery. The development of novel personalized screening techniques to accurately predict a patient's response to GAs and the risk of AAGA remains an unmet clinical need. In the present study, we demonstrate the principle of using a fluorescent reporter of the membrane dipole potential, di-8-ANEPPs, as a novel method to monitor anesthetic activity using a well-described inducer/noninducer pair. The membrane dipole potential has previously been suggested to contribute a novel mechanism of anesthetic action. We show that the fluorescence ratio of di-8-ANEPPs changed in response to physiological concentrations of the anesthetic, 1-chloro-1,2,2-trifluorocyclobutane (F 3 ), but not the structurally similar noninducer, 1,2-dichlorohexafluorocyclobutane (F 6 ), to artificial membranes and in vitro retinal cell systems. Modulation of the membrane dipole provides an explanation to overcome the limitations associated with the alternative membrane-mediated mechanisms of GA action. Furthermore, by combining this technique with noninvasive retinal imaging technologies, we propose that this technique could provide a novel and noninvasive technique to monitor GA susceptibility and identify patients at risk of AAGA. Copyright © 2017 by the American Society for Biochemistry and Molecular Biology, Inc.

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

Höche, Stefan; Reichelt, Daniel; Siegert, Frank

We present a systematic study of differences between NLL resummation and parton showers. We first construct a Markovian Monte-Carlo algorithm for resummation of additive observables in electron-positron annihilation. Approximations intrinsic to the pure NLL result are then removed, in order to obtain a traditional, momentum and probability conserving parton shower based on the coherent branching formalism. The impact of each approximation is studied, and an overall comparison is made between the parton shower and pure NLL resummation. Differences compared to modern parton-shower algorithms formulated in terms of color dipoles are analyzed.

Decomposing the electromagnetic response of magnetic dipoles to determine the geometric parameters of a dipole conductor

NASA Astrophysics Data System (ADS)

Desmarais, Jacques K.; Smith, Richard S.

2016-03-01

A novel automatic data interpretation algorithm is presented for modelling airborne electromagnetic (AEM) data acquired over resistive environments, using a single-component (vertical) transmitter, where the position and orientation of a dipole conductor is allowed to vary in three dimensions. The algorithm assumes that the magnetic fields produced from compact vortex currents are expressed as a linear combinations of the fields arising from dipoles in the subsurface oriented parallel to the [1, 0, 0], [0, 1, 0], and [0, 0, 1], unit vectors. In this manner, AEM responses can be represented as 12 terms. The relative size of each term in the decomposition can be used to determine geometrical information about the orientation of the subsurface conductivity structure. The geometrical parameters of the dipole (location, depth, dip, strike) are estimated using a combination of a look-up table and a matrix inverted in a least-squares sense. Tests on 703 synthetic models show that the algorithm is capable of extracting most of the correct geometrical parameters of a dipole conductor when three-component receiver data is included in the interpretation procedure. The algorithm is unstable when the target is perfectly horizontal, as the strike is undefined. Ambiguities may occur in predicting the orientation of the dipole conductor if y-component data is excluded from the analysis. Application of our approach to an anomaly on line 15 of the Reid Mahaffy test site yields geometrical parameters in reasonable agreement with previous authors. However, our algorithm provides additional information on the strike and offset from the traverse line of the conductor. Disparities in the values of predicted dip and depth are within the range of numerical precision. The index of fit was better when strike and offset were included in the interpretation procedure. Tests on the data from line 15701 of the Chibougamau MEGATEM survey shows that the algorithm is applicable to situations where three-component AEM data is available.

Surface flux transport simulations: Effect of inflows toward active regions and random velocities on the evolution of the Sun's large-scale magnetic field

NASA Astrophysics Data System (ADS)

Martin-Belda, D.; Cameron, R. H.

2016-02-01

Aims: We aim to determine the effect of converging flows on the evolution of a bipolar magnetic region (BMR), and to investigate the role of these inflows in the generation of poloidal flux. We also discuss whether the flux dispersal due to turbulent flows can be described as a diffusion process. Methods: We developed a simple surface flux transport model based on point-like magnetic concentrations. We tracked the tilt angle, the magnetic flux and the axial dipole moment of a BMR in simulations with and without inflows and compared the results. To test the diffusion approximation, simulations of random walk dispersal of magnetic features were compared against the predictions of the diffusion treatment. Results: We confirm the validity of the diffusion approximation to describe flux dispersal on large scales. We find that the inflows enhance flux cancellation, but at the same time affect the latitudinal separation of the polarities of the bipolar region. In most cases the latitudinal separation is limited by the inflows, resulting in a reduction of the axial dipole moment of the BMR. However, when the initial tilt angle of the BMR is small, the inflows produce an increase in latitudinal separation that leads to an increase in the axial dipole moment in spite of the enhanced flux destruction. This can give rise to a tilt of the BMR even when the BMR was originally aligned parallel to the equator.

An alternative resolution to the Mansuripur paradox

NASA Astrophysics Data System (ADS)

Redfern, Francis

2016-04-01

In 2013 an article published online by the journal Science declared that the paradox proposed by Masud Mansuripur was resolved. This paradox concerns a point charge-Amperian magnetic dipole system as seen in a frame of reference where they are at rest and one in which they are moving. In the latter frame an electric dipole appears on the magnetic dipole. A torque is then exerted upon the electric dipole by the point charge, a torque that is not observed in the at-rest frame. Mansuripur points out this violates the relativity principle and suggests the Lorentz force responsible for the torque be replaced by the Einstein-Laub force. The resolution of the paradox reported by Science, based on numerous papers in the physics literature, preserves the Lorentz force but depends on the concept of hidden momentum. Here I propose a different resolution based on the overlooked fact that the charge-magnetic dipole system contains linear and angular electromagnetic field momentum. The time rate of change of the field angular-momentum in the frame through which the system is moving cancels that due to the charge-electric dipole interaction. From this point of view hidden momentum is not needed in the resolution of the paradox.

Magnetospheric Effects as a New Aspect of the Asteroid Impact Problem: Necessity and Possibilities of Laboratory Simulation Experiments

NASA Astrophysics Data System (ADS)

Zakharov, Yuri P.; Nikitin, Sergei A.; Ponomarenko, Arnold G.; Minami, Shigeyuki

1997-05-01

This paper discusses the possible consequences to the Earth's magnetosphere, when due to too short an advanced warning, attempts at mitigation of a near-Earth object (NEO) must be made in close proximity to the Earth. The energy Eo, and explosive plasma release during impact may be compared with the kinetic energy Ek of the NEO and with the energy, Ee (Ee approximately Ek), needed for NEO deflection by a strong (protective force) explosive, at distances close to the scale of the magnetosphere. If the energy, Em, of the Earth's dipole field latter is relatively small (Em is less than Eo for a NEO size approximately 1 km), global or even catastrophic disturbances could occur. These ecologically important magnetospheric aspects of the NEO impact problem have been discussed recently; particularly in the context of the comet SL-9/Jupiter impact. In the latter case, the effect on Jupiter's magnetosphere of the 'NEO' explosions was very small (x equals Eo/Em approximately 0.001, where Em is the 'outer' magnetic energy of the planetary dipole field) and the corresponding model of its 'fireball' development could be simulated numerically in 'zero' approximation, with the assumption of an undisturbed magnetospheric media as a whole. However, in general, and, in the rather probable case of NEO impacts with values x approximately 1, the development of such 3D, nonstationary MHD or PIC-models at this time. Such information can be obtained from new kinds of simulation experiments with the laboratory magnetosphere, the so-called 'terrella'.

Picosecond absorption spectroscopy of self-trapped excitons and transient Ce states in LaBr3 and LaBr3:Ce

NASA Astrophysics Data System (ADS)

Li, Peiyun; Gridin, Sergii; Ucer, K. Burak; Williams, Richard T.; Menge, Peter R.

2018-04-01

Picosecond time-resolved optical absorption spectra induced by two-photon interband excitation of LaBr3 are reported. The spectra are similar in general characteristics to self-trapped exciton (STE) absorption previously measured in alkali halides and alkaline-earth halides. A broad ultraviolet absorption band results from excitation of the self-trapped hole within the STE. A series of infrared and red-visible bands results from excitation of the bound outer electron within the STE similar to bands found in alkali halides corresponding to different degrees of "off-center" relaxation. Induced absorption in cerium-doped LaBr3 after band-gap excitation of the host exhibits similar STE spectra, except it decays faster on the tens-of-picoseconds scale in proportion to the Ce concentration. This is attributed to dipole-dipole energy transfer from STE to Ce3 + dopant ions. The absorption spectra were also measured after direct excitation of the Ce3 + ions with sufficient intensity to drive two- and three-photon resonantly enhanced excitation. In this case, the spectrum attributed to STEs created adjacent to Ce3 + ions decays in 1 ps suggesting dipole-dipole transfer from the nearest-neighbor separation. A transient absorption band at 2.1 eV growing with Ce concentration is found and attributed to a charge-transfer excitation of the Ce3 +* excited state responsible for scintillation in LaBr3:Ce crystals. This study concludes that the energy transport from host to activator responsible for the scintillation of LaBr3:Ce proceeds by STE creation and dipole-dipole transfer more than by sequential trapping of holes and electrons on Ce3 + ions.

Self-consistent chaos in a mean-field Hamiltonian model of fluids and plasmas

NASA Astrophysics Data System (ADS)

del-Castillo-Negrete, D.; Firpo, Marie-Christine

2002-11-01

We present a mean-field Hamiltonian model that describes the collective dynamics of marginally stable fluids and plasmas. In plasmas, the model describes the self-consistent evolution of electron holes and clumps in phase space. In fluids, the model describes the dynamics of vortices with negative and positive circulation in shear flows. The mean-field nature of the system makes it a tractable model to study the dynamics of large degrees-of-freedom, coupled Hamiltonian systems. Here we focus in the role of self-consistent chaos in the formation and destruction of phase space coherent structures. Numerical simulations in the finite N and in the Narrow kinetic limit (where N is the number of particles) show the existence of coherent, rotating dipole states. We approximate the dipole as two macroparticles, and show that the N = 2 limit has a family of rotating integrable solutions described by a one degree-of-freedom nontwist Hamiltonian. The coherence of the dipole is explained in terms of a parametric resonance between the rotation frequency of the macroparticles and the oscillation frequency of the self-consistent mean field. For a class of initial conditions, the mean field exhibits a self-consistent, elliptic-hyperbolic bifurcation that leads to the destruction of the dipole and violent mixing of the phase space.

Computational IR spectroscopy of water: OH stretch frequencies, transition dipoles, and intermolecular vibrational coupling constants

NASA Astrophysics Data System (ADS)

Choi, Jun-Ho; Cho, Minhaeng

2013-05-01

The Hessian matrix reconstruction method initially developed to extract the basis mode frequencies, vibrational coupling constants, and transition dipoles of the delocalized amide I, II, and III vibrations of polypeptides and proteins from quantum chemistry calculation results is used to obtain those properties of delocalized O-H stretch modes in liquid water. Considering the water symmetric and asymmetric O-H stretch modes as basis modes, we here develop theoretical models relating vibrational frequencies, transition dipoles, and coupling constants of basis modes to local water configuration and solvent electric potential. Molecular dynamics simulation was performed to generate an ensemble of water configurations that was in turn used to construct vibrational Hamiltonian matrices. Obtaining the eigenvalues and eigenvectors of the matrices and using the time-averaging approximation method, which was developed by the Skinner group, to calculating the vibrational spectra of coupled oscillator systems, we could numerically simulate the O-H stretch IR spectrum of liquid water. The asymmetric line shape and weak shoulder bands were quantitatively reproduced by the present computational procedure based on vibrational exciton model, where the polarization effects on basis mode transition dipoles and inter-mode coupling constants were found to be crucial in quantitatively simulating the vibrational spectra of hydrogen-bond networking liquid water.

Nonequilibrium quantum solvation with a time-dependent Onsager cavity

NASA Astrophysics Data System (ADS)

Kirchberg, H.; Nalbach, P.; Thorwart, M.

2018-04-01

We formulate a theory of nonequilibrium quantum solvation in which parameters of the solvent are explicitly depending on time. We assume in a simplest approach a spherical molecular Onsager cavity with a time-dependent radius. We analyze the relaxation properties of a test molecular point dipole in a dielectric solvent and consider two cases: (i) a shrinking Onsager sphere and (ii) a breathing Onsager sphere. Due to the time-dependent solvent, the frequency-dependent response function of the dipole becomes time-dependent. For a shrinking Onsager sphere, the dipole relaxation is in general enhanced. This is reflected in a temporally increasing linewidth of the absorptive part of the response. Furthermore, the effective frequency-dependent response function shows two peaks in the absorptive part which are symmetrically shifted around the eigenfrequency. By contrast, a breathing sphere reduces damping as compared to the static sphere. Interestingly, we find a non-monotonous dependence of the relaxation rate on the breathing rate and a resonant suppression of damping when both rates are comparable. Moreover, the linewidth of the absorptive part of the response function is strongly reduced for times when the breathing sphere reaches its maximal extension.

Nonequilibrium quantum solvation with a time-dependent Onsager cavity.

PubMed

Kirchberg, H; Nalbach, P; Thorwart, M

2018-04-28

We formulate a theory of nonequilibrium quantum solvation in which parameters of the solvent are explicitly depending on time. We assume in a simplest approach a spherical molecular Onsager cavity with a time-dependent radius. We analyze the relaxation properties of a test molecular point dipole in a dielectric solvent and consider two cases: (i) a shrinking Onsager sphere and (ii) a breathing Onsager sphere. Due to the time-dependent solvent, the frequency-dependent response function of the dipole becomes time-dependent. For a shrinking Onsager sphere, the dipole relaxation is in general enhanced. This is reflected in a temporally increasing linewidth of the absorptive part of the response. Furthermore, the effective frequency-dependent response function shows two peaks in the absorptive part which are symmetrically shifted around the eigenfrequency. By contrast, a breathing sphere reduces damping as compared to the static sphere. Interestingly, we find a non-monotonous dependence of the relaxation rate on the breathing rate and a resonant suppression of damping when both rates are comparable. Moreover, the linewidth of the absorptive part of the response function is strongly reduced for times when the breathing sphere reaches its maximal extension.

Evidence for a quantum dipole liquid state in an organic quasi-two-dimensional material.

PubMed

Hassan, Nora; Cunningham, Streit; Mourigal, Martin; Zhilyaeva, Elena I; Torunova, Svetlana A; Lyubovskaya, Rimma N; Schlueter, John A; Drichko, Natalia

2018-06-08

Mott insulators are commonly pictured with electrons localized on lattice sites, with their low-energy degrees of freedom involving spins only. Here, we observe emergent charge degrees of freedom in a molecule-based Mott insulator κ-(BEDT-TTF) 2 Hg(SCN) 2 Br, resulting in a quantum dipole liquid state. Electrons localized on molecular dimer lattice sites form electric dipoles that do not order at low temperatures and fluctuate with frequency detected experimentally in our Raman spectroscopy experiments. The heat capacity and Raman scattering response are consistent with a scenario in which the composite spin and electric dipole degrees of freedom remain fluctuating down to the lowest measured temperatures. Copyright © 2018 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works.

Deciphering the Dipole Anisotropy of Galactic Cosmic Rays.

PubMed

Ahlers, Markus

2016-10-07

Recent measurements of the dipole anisotropy in the arrival directions of Galactic cosmic rays (CRs) indicate a strong energy dependence of the dipole amplitude and phase in the TeV-PeV range. We argue here that these observations can be well understood within standard diffusion theory as a combined effect of (i) one or more local sources at Galactic longitude 120°≲l≲300° dominating the CR gradient below 0.1-0.3 PeV, (ii) the presence of a strong ordered magnetic field in our local environment, (iii) the relative motion of the solar system, and (iv) the limited reconstruction capabilities of ground-based observatories. We show that an excellent candidate of the local CR source responsible for the dipole anisotropy at 1-100 TeV is the Vela supernova remnant.

A phenomenological approach to modeling chemical dynamics in nonlinear and two-dimensional spectroscopy.

PubMed

Ramasesha, Krupa; De Marco, Luigi; Horning, Andrew D; Mandal, Aritra; Tokmakoff, Andrei

2012-04-07

We present an approach for calculating nonlinear spectroscopic observables, which overcomes the approximations inherent to current phenomenological models without requiring the computational cost of performing molecular dynamics simulations. The trajectory mapping method uses the semi-classical approximation to linear and nonlinear response functions, and calculates spectra from trajectories of the system's transition frequencies and transition dipole moments. It rests on identifying dynamical variables important to the problem, treating the dynamics of these variables stochastically, and then generating correlated trajectories of spectroscopic quantities by mapping from the dynamical variables. This approach allows one to describe non-Gaussian dynamics, correlated dynamics between variables of the system, and nonlinear relationships between spectroscopic variables of the system and the bath such as non-Condon effects. We illustrate the approach by applying it to three examples that are often not adequately treated by existing analytical models--the non-Condon effect in the nonlinear infrared spectra of water, non-Gaussian dynamics inherent to strongly hydrogen bonded systems, and chemical exchange processes in barrier crossing reactions. The methods described are generally applicable to nonlinear spectroscopy throughout the optical, infrared and terahertz regions.

The Dynamics of Current Carriers In Standing Alfven Waves

NASA Astrophysics Data System (ADS)

Wright, A. N.; Allan, W.; Ruderman, M. S.; Elphic, R. C.

The acceleration of current carriers in an Alfvén wave current system is considered. The model incorporates a dipole magnetic field geometry, and we present an analyt- ical solution of the two-fluid equations by successive approximations. The leading solution corresponds to the familiar single-fluid toroidal oscillations. The next order describes the nonlinear dynamics of electrons responsible for carrying a few µAm-2 field aligned current into the ionosphere. The solution shows how most of the elec- tron acceleration in the magnetosphere occurs within 1 RE of the ionosphere, and that a parallel electric field of the order of 1 mVm-1 is reponsible for energising the electrons to 1 keV. The limitations of the electron fluid approximation are considered, and a qualitative solution including electron beams and a modified E is developed in accord with observations. We find that the electron acceleration can be nonlinear, (ve )ve > ve , as a result of our nonuniform equilibrium field geometry even when ve is less than the Alfvén speed. Our calculation also elucidates the processes through which E is generated and supported.

Control of the electromagnetic drag using fluctuating light fields

NASA Astrophysics Data System (ADS)

Pastor, Víctor J. López; Marqués, Manuel I.

2018-05-01

An expression for the electromagnetic drag force experienced by an electric dipole in a light field consisting of a monochromatic plane wave with polarization and phase randomly fluctuating is obtained. The expression explicitly considers the transformations of the field and frequency due to the Doppler shift and the change of the polarizability response of the electric dipole. The conditions to be fulfilled by the polarizability of the dipole in order to obtain a positive, a null, and a negative drag coefficient are analytically determined and checked against numerical simulations for the dynamics of a silver nanoparticle. The theoretically predicted diffusive, superdiffusive, and exponentially accelerated dynamical regimes are numerically confirmed.

The proton FL dipole approximation in the KMR and the MRW unintegrated parton distribution functions frameworks

NASA Astrophysics Data System (ADS)

Modarres, M.; Masouminia, M. R.; Hosseinkhani, H.; Olanj, N.

2016-01-01

In the spirit of performing a complete phenomenological investigation of the merits of Kimber-Martin-Ryskin (KMR) and Martin-Ryskin-Watt (MRW) unintegrated parton distribution functions (UPDF), we have computed the longitudinal structure function of the proton, FL (x ,Q2), from the so-called dipole approximation, using the LO and the NLO-UPDF, prepared in the respective frameworks. The preparation process utilizes the PDF of Martin et al., MSTW2008-LO and MSTW2008-NLO, as the inputs. Afterwards, the numerical results are undergone a series of comparisons against the exact kt-factorization and the kt-approximate results, derived from the work of Golec-Biernat and Stasto, against each other and the experimental data from ZEUS and H1 Collaborations at HERA. Interestingly, our results show a much better agreement with the exact kt-factorization, compared to the kt-approximate outcome. In addition, our results are completely consistent with those prepared from embedding the KMR and MRW UPDF directly into the kt-factorization framework. One may point out that the FL, prepared from the KMR UPDF shows a better agreement with the exact kt-factorization. This is despite the fact that the MRW formalism employs a better theoretical description of the DGLAP evolution equation and has an NLO expansion. Such unexpected consequence appears, due to the different implementation of the angular ordering constraint in the KMR approach, which automatically includes the resummation of ln ⁡ (1 / x), BFKL logarithms, in the LO-DGLAP evolution equation.

Restoring the Pauli principle in the random phase approximation ground state

NASA Astrophysics Data System (ADS)

Kosov, D. S.

2017-12-01

Random phase approximation ground state contains electronic configurations where two (and more) identical electrons can occupy the same molecular spin-orbital violating the Pauli exclusion principle. This overcounting of electronic configurations happens due to quasiboson approximation in the treatment of electron-hole pair operators. We describe the method to restore the Pauli principle in the RPA wavefunction. The proposed theory is illustrated by the calculations of molecular dipole moments and electronic kinetic energies. The Hartree-Fock based RPA, which is corrected for the Pauli principle, gives the results of comparable accuracy with Møller-Plesset second order perturbation theory and coupled-cluster singles and doubles method.

Buried Object Classification using a Sediment Volume Imaging SAS and Electromagnetic Gradiometer

DTIC Science & Technology

2006-09-01

field data with simulated RTG data using AST’s in-house magnetic modeling tool EMAGINE . Given a set of input dipole moments, or pa- rameters to...approximate a moment by assuming the object is a prolate ellipsoid shell, EMAGINE uses Green’s func- tion formulations to generate three-component

TOPICAL REVIEW: Quasielastic He atom scattering from surfaces: a stochastic description of the dynamics of interacting adsorbates

NASA Astrophysics Data System (ADS)

Martínez-Casado, R.; Vega, J. L.; Sanz, A. S.; Miret-Artés, S.

2007-08-01

The study of diffusion and low-frequency vibrational motions of particles on metal surfaces is of paramount importance; it provides valuable information on the nature of the adsorbate-substrate and substrate-substrate interactions. In particular, the experimental broadening observed in the diffusive peak with increasing coverage is usually interpreted in terms of a dipole-dipole-like interaction among adsorbates via extensive molecular dynamics calculations within the Langevin framework. Here we present an alternative way to interpret this broadening by means of a purely stochastic description, namely the interacting single-adsorbate approximation, where two noise sources are considered: (1) a Gaussian white noise accounting for the surface friction and temperature, and (2) a white shot noise replacing the interaction potential between adsorbates. Standard Langevin numerical simulations for flat and corrugated surfaces (with a separable potential) illustrate the dynamics of Na atoms on a Cu(100) surface which fit fairly well to the analytical expressions issued from simple models (free particle and anharmonic oscillator) when the Gaussian approximation is assumed. A similar broadening is also expected for the frustrated translational mode peaks.

Glass-Glass Transitions by Means of an Acceptor-Donor Percolating Electric-Dipole Network

NASA Astrophysics Data System (ADS)

Zhang, Le; Lou, Xiaojie; Wang, Dong; Zhou, Yan; Yang, Yang; Kuball, Martin; Carpenter, Michael A.; Ren, Xiaobing

2017-11-01

We report the ferroelectric glass-glass transitions in KN (K+/Nb5 +) -doped BaTiO3 ferroelectric ceramics, which have been proved by x-ray diffraction profile and Raman spectra data. The formation of glass-glass transitions can be attributed to the existence of cubic (C )-tetragonal (T )-orthorhombic (O )-rhombohedral (R ) ferroelectric transitions in short-range order. These abnormal glass-glass transitions can perform very small thermal hysteresis (approximately 1.0 K ) with a large dielectric constant (approximately 3000), small remanent polarization Pr , and relative high maximum polarization Pm remaining over a wide temperature range (220-350 K) under an electrical stimulus, indicating the potential applications in dielectric recoverable energy-storage devices with high thermal reliability. Further phase field simulations suggest that these glass-glass transitions are induced by the formation of a percolating electric defect-dipole network (PEDN). This proper PEDN breaks the long-range ordered ferroelectric domain pattern and results in the local phase transitions at the nanoscale. Our work may further stimulate the fundamental physical theory and accelerate the development of dielectric energy-storing devices.

Precipitation of low energy electrons at high latitudes: Effects of substorms, interplanetary magnetic field and dipole tilt angle

NASA Technical Reports Server (NTRS)

Burch, J. L.

1972-01-01

Data from the auroral particles experiment on OGO-4 were used to study effects of substorm activity, interplanetary magnetic field latitutde, and dipole tilt angle on high-latitude precipitation of 700 eV electrons. It was found that: (1) The high-latitude zone of 700 eV electron precipitation in late evening and early morning hours moves equatorward by 5 to 10 deg during substorms. (2) The low-latitude boundary of polar cusp electron precipitation at 9 to 15 hours MLT also moves equatorward by several degrees during substorms and, in the absence of significant substorm activity, after a period of southward interplanetary magnetic field. (3) With times containing substorm activity or a southward interplanetary magnetic field eliminated, the low-latitude boundary of polar cusp electron precipitation is found to move by approximately 4 deg over the total yearly range of tilt angles. At maximum winter and summer conditions the invariant latitude of the boundary is shown to shift by approximately -3 deg and +1 deg respectively from its equinox location.

Enhance the performance of liquid crystal as an optical switch by doping CdS quantum dots

NASA Astrophysics Data System (ADS)

Ahmed, Sudad S.; Ibrahim, Rawa K.; Al-Naimee, Kais; Naje, Asama N.; Ibrahim, Omar A.; Majeed, K. A.

2018-05-01

The electrical and optical properties results were studied for Cadmium Sulphide (CdS) Nanoparticles / Nematic liquid crystal (5CB) mixtures. Doping of CdS nanoparticles increases the spontaneous polarization and response time, the increase is due to large dipole-dipole interaction between the liquid crystal (LC) molecules and CdS nanoparticles, which increase the anchoring energy. The electro-optic measurements revealed a decrease (∼40%) in threshold voltage, and faster response time in doped sample cells than Pure 4'-n-pentyl-4-cyanobiphenyl (5CB) nematic liquid crystal.

Local regulation of interchange turbulence in a dipole-confined plasma torus using current-collection feedback

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

Roberts, T. M., E-mail: tmr2122@columbia.edu; Mauel, M. E., E-mail: mauel@columbia.edu; Worstell, M. W.

2015-05-15

Turbulence in plasma confined by a magnetic dipole is dominated by interchange fluctuations with complex dynamics and short spatial coherence. We report the first use of local current-collection feedback to modify, amplify, and suppress these fluctuations. The spatial extent of turbulence regulation is limited to a correlation length near the collector. Changing the gain and phase of collection results in power either extracted from or injected into the turbulence. The measured plasma response shows some agreement with calculations of the linear response of global interchange-like MHD and entropy modes to current-collection feedback.

AE monitoring instrumentation for high performance superconducting dipoles and quadrupoles, Phase 2

NASA Astrophysics Data System (ADS)

Iwasa, Y.

1986-01-01

In the past year and a half, attention has been focused on the development of instrumentation for on-line monitoring of high-performance superconducting dipoles and quadrupoles. This instrumentation has been completed and satisfactorily demonstrated on a prototype Fermi dipole. Conductor motion is the principal source of acoustic emission (AE) and the major cause of quenches in the dipole, except during the virgin run when other sources are also present. The motion events are mostly microslips. The middle of the magnet is most susceptible to quenches. This result agrees with the peak field location in the magnet. In the virgin state the top and bottom of the magnet appeared acoustically similar but diverged after training, possibly due to minute structural asymmetry, for example differences in clamping and welding strength; however, the results do not indicate any major structural defects. There is good correlation between quench current and AE starting current. The correlation is reasonable if mechanical disturbances are indeed responsible for quench. Based on AE cumulative history, the average frictional power dissipation in the whole dipole winding is estimated to be approx. 10 (MU)W cm(-3). We expect to implement the following in the next phase of this project: Application of room-temperature techniques to detecting structural defects in the dipole; application of the system to other dipoles and quadrupoles in the same series to compare their performances; and further investigation of AE starting current approx. quench current relationship. Work has begun on the room temperature measurements. Preliminary Stress Wave Factor measurements have been made on a model dipole casing.

Coupling of Molecular Emitters and Plasmonic Cavities beyond the Point-Dipole Approximation.

PubMed

Neuman, Tomáš; Esteban, Ruben; Casanova, David; García-Vidal, Francisco J; Aizpurua, Javier

2018-04-11

As the size of a molecular emitter becomes comparable to the dimensions of a nearby optical resonator, the standard approach that considers the emitter to be a point-like dipole breaks down. By adoption of a quantum description of the electronic transitions of organic molecular emitters, coupled to a plasmonic electromagnetic field, we are able to accurately calculate the position-dependent coupling strength between a plasmon and an emitter. The spatial distribution of excitonic and photonic quantum states is found to be a key aspect in determining the dynamics of molecular emission in ultrasmall cavities both in the weak and strong coupling regimes. Moreover, we show that the extreme localization of plasmonic fields leads to the selection rule breaking of molecular excitations.

Enhanced directional second harmonic radiation via nonlinear interference in 1D metamaterials

NASA Astrophysics Data System (ADS)

Guo, B. S.; Loo, Y. L.; Zhao, Q.; Ong, C. K.

2018-06-01

By using a one-dimensional nonlinear metamaterial in the experiment, we achieve a directional second harmonic radiation via nonlinear interference at approximately 2.5 GHz. Each meta-atom has the structure of coupled split-ring resonators and two varactors arranged parallel (symmetric) or antiparallel (antisymmetric) to each other. With an incident power of approximately  ‑2.7 dBm, the power of the emitted directional wave from the sample is at the scale of nanowatt. This relatively high magnitude of directional nonlinear power is the result of the 1D metamaterial abilities in exhibiting nonlinear magnetoelectric coupling, as well as supporting an electric dipole or magnetic dipole resonance within a narrow second harmonic frequency range.

Study of a Flexible Low Profile Tunable Dipole Antenna Using Barium Strontium Titanate Varactors

NASA Technical Reports Server (NTRS)

Cure, David; Weller, Thomas; Miranda, Felix A.

2014-01-01

In this paper a flexible low profile dipole antenna using a frequency selective surface (FSS) with interdigital barium strontium titanate (BST) varactor-tuned unit cells is presented. The varactor chips were placed only along one dimension of the FSS to avoid the use of vias and simplify the DC bias network. The antenna uses overlapping metallic plates that resemble fish scales as a ground plane to improve the flexibility of the multi-material stack structure. The measured data of the antenna demonstrate tunability from 2.42 GHz to 2.66 GHz and 1.3 dB gain drop when using overlapping metallic plates instead of continuous ground plane. The total antenna thickness is approximately lambda/24.

Satellite sweeping of electrons at Neptune and Uranus

NASA Technical Reports Server (NTRS)

Cooper, John F.

1990-01-01

Knowledge of satellite sweeping parameters at Neptune and Uranus, and of their functional dependences on particle energy and pitch angle, can be critical in the proper identification of parent absorbers for observed absorption signatures in regions where OTD (offset, tilted dipole) models are valid representations of the measured magnetic fields. In this paper, critical electron energies are calculated for longitudinal drift resonance, snowplow (i.e., strong) absorption, leapfrog, and corkscrew effects, using a reduced version of OTD that neglects nonaxial dipole offsets. Earlier analytic work on sweeping rates is extended to give the radial dependence of these rates within the minimum-L region and to set limits on diffusion of electrons with the simplifying approximation that leapfrog effects are ignored.

Spatial tuning of a RF frequency selective surface through origami

NASA Astrophysics Data System (ADS)

Fuchi, Kazuko; Buskohl, Philip R.; Bazzan, Giorgio; Durstock, Michael F.; Joo, James J.; Reich, Gregory W.; Vaia, Richard A.

2016-05-01

Origami devices have the ability to spatially reconfigure between 2D and 3D states through folding motions. The precise mapping of origami presents a novel method to spatially tune radio frequency (RF) devices, including adaptive antennas, sensors, reflectors, and frequency selective surfaces (FSSs). While conventional RF FSSs are designed based upon a planar distribution of conductive elements, this leaves the large design space of the out of plane dimension underutilized. We investigated this design regime through the computational study of four FSS origami tessellations with conductive dipoles. The dipole patterns showed increased resonance shift with decreased separation distances, with the separation in the direction orthogonal to the dipole orientations having a more significant effect. The coupling mechanisms between dipole neighbours were evaluated by comparing surface charge densities, which revealed the gain and loss of coupling as the dipoles moved in and out of alignment via folding. Collectively, these results provide a basis of origami FSS designs for experimental study and motivates the development of computational tools to systematically predict optimal fold patterns for targeted frequency response and directionality.

Vortex dynamics and frequency splitting in vertically coupled nanomagnets

DOE PAGES

Stebliy, M. E.; Jain, S.; Kolesnikov, A. G.; ...

2017-04-25

Here, we explored the dynamic response of a vortex core in a circular nanomagnet by manipulating its dipole-dipole interaction with another vortex core confined locally on top of the nanomagnet. A clear frequency splitting is observed corresponding to the gyrofrequencies of the two vortex cores. The peak positions of the two resonance frequencies can be engineered by controlling the magnitude and direction of the external magnetic field. Both experimental and micromagnetic simulations show that the frequency spectra for the combined system is significantly dependent on the chirality of the circular nanomagnet and is asymmetric with respect to the external biasmore » field. We attribute this result to the strong dynamic dipole-dipole interaction between the two vortex cores, which varies with the distance between them. The possibility of having multiple states in a single nanomagnet with vertical coupling could be of interest for magnetoresistive memories.« less

Long-range correction for tight-binding TD-DFT

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

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

2015-10-07

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

A Computational Analysis of ATP Binding of SV40 Large Tumor Antigen Helicase Motor

PubMed Central

Shi, Yemin; Liu, Hanbin; Gai, Dahai; Ma, Jianpeng; Chen, Xiaojiang S.

2009-01-01

Simian Virus 40 Large Tumor Antigen (LTag) is an efficient helicase motor that unwinds and translocates DNA. The DNA unwinding and translocation of LTag is powered by ATP binding and hydrolysis at the nucleotide pocket between two adjacent subunits of an LTag hexamer. Based on the set of high-resolution hexameric structures of LTag helicase in different nucleotide binding states, we simulated a conformational transition pathway of the ATP binding process using the targeted molecular dynamics method and calculated the corresponding energy profile using the linear response approximation (LRA) version of the semi-macroscopic Protein Dipoles Langevin Dipoles method (PDLD/S). The simulation results suggest a three-step process for the ATP binding from the initial interaction to the final tight binding at the nucleotide pocket, in which ATP is eventually “locked” by three pairs of charge-charge interactions across the pocket. Such a “cross-locking” ATP binding process is similar to the binding zipper model reported for the F1-ATPase hexameric motor. The simulation also shows a transition mechanism of Mg2+ coordination to form the Mg-ATP complex during ATP binding, which is accompanied by the large conformational changes of LTag. This simulation study of the ATP binding process to an LTag and the accompanying conformational changes in the context of a hexamer leads to a refined cooperative iris model that has been proposed previously. PMID:19779548

Dipole source encoding and tracking by the goldfish auditory system.

PubMed

Coombs, Sheryl; Fay, Richard R; Elepfandt, Andreas

2010-10-15

In goldfish and other otophysans, the Weberian ossicles mechanically link the saccule of the inner ear to the anterior swimbladder chamber (ASB). These structures are correlated with enhanced sound-pressure sensitivity and greater sensitivity at high frequencies (600-2000 Hz). However, surprisingly little is known about the potential impact of the ASB on other otolithic organs and about how auditory responses are modulated by discrete sources that change their location or orientation with respect to the ASB. In this study, saccular and lagenar nerve fiber responses and conditioned behaviors of goldfish were measured to a small, low-frequency (50 Hz) vibrating sphere (dipole) source as a function of its location along the body and its orientation with respect to the ASB. Conditioned behaviors and saccular nerve fiber activity exhibited response characteristics nearly identical to those measured from a hydrophone in the same relative position as the ASB. By contrast, response patterns from lagena fibers could not be predicted by pressure inputs to the ASB. Deflation of the ASB abolished the characteristic spatial response pattern of saccular but not lagena fibers. These results show that: (1) the lagena is not driven by ASB-mediated pressure inputs to the ear; (2) the ASB-saccule pathway dominates behavioral responsiveness, operating effectively at frequencies as low as 50 Hz; and (3) behavioral and neural (saccular) responses are strongly modulated by the position and orientation of the dipole with respect to the ASB.

Simulations of resonant Raman response in bundles of semiconductor carbon nanotubes

NASA Astrophysics Data System (ADS)

Roslyak, Oleksiy; Piryatinski, Andrei; Doorn, Stephen; Haroz, Erik; Telg, Hagen; Duque, Juan; Crochet, Jared; Simpson, J. R.; Hight Walker, A. R.; LANL Collaboration; Fordham Collaboration; NIST Collaboration

This work is motivated by an experimental study of resonant Raman spectroscopy under E22 excitation, which shows a new, sharp feature associated with bundling in (6,5) semiconductor carbon nanotubes. In order to provide an insight into the experimental data, we model Raman excitation spectra using our modified discrete dipole approximation (DDA) method. The calculations account for the exciton states polarized along and across the nanotube axis that are characterized by a small energy splitting. Strong polarization of the nanotubes forming the bundle results in the exciton state mixing whose spectroscopic signatures such as peaks positions, line widths, and depolarization ratio are calculated and compared to the experiment. Furthermore, the effects of the energy and structural disorder, as well as structural defects within the bundle are also examined and compared with the experimental data.

Induced dipole-dipole coupling between two atoms at a migration resonance

NASA Astrophysics Data System (ADS)

Kaur, Maninder; Mian, Mahmood

2018-05-01

Results of numerical simulations for the resonant energy exchange phenomenon called Migration reaction between two cold Rydberg atoms are presented. The effect of spatial interatomic distance on the onset of peculiar coherent mechanism is investigated. Observation of Rabi-like population inversion oscillation at the resonance provides a clear signature of dipole induced exchange of electronic excitations between the atoms. Further we present the results for the dependence of expectation value of the interaction hamiltonian on the interatomic distance, which is responsible for energy exchange process. The results of this observation endorse the range of inter atomic distance within which the excitation exchange process occurs completely or partially. Migration process enhance the Rydberg-Rydberg interaction in the absence of an external field, under the condition of the zero permanent dipole moments. Our next observation sheds light on the fundamental mechanism of induced electric fields initiated by the oscillating dipoles in such energy exchange processes. We explore the dependence of induced electric field on the interatomic distance and angle between the dipoles highlighting the inverse power law dependence and anisotropic property of the field. We put forward an idea to utilise the coherent energy exchange process to build efficient and fast energy transfer channels by incorporating more atoms organised at successive distances with decreasing distance gradient.

Multiscale simulations of defect dipole-enhanced electromechanical coupling at dilute defect concentrations

NASA Astrophysics Data System (ADS)

Liu, Shi; Cohen, R. E.

2017-08-01

The role of defects in solids of mixed ionic-covalent bonds such as ferroelectric oxides is complex. Current understanding of defects on ferroelectric properties at the single-defect level remains mostly at the empirical level, and the detailed atomistic mechanisms for many defect-mediated polarization-switching processes have not been convincingly revealed quantum mechanically. We simulate the polarization-electric field (P-E) and strain-electric field (ɛ-E) hysteresis loops for BaTiO3 in the presence of generic defect dipoles with large-scale molecular dynamics and provide a detailed atomistic picture of the defect dipole-enhanced electromechanical coupling. We develop a general first-principles-based atomistic model, enabling a quantitative understanding of the relationship between macroscopic ferroelectric properties and dipolar impurities of different orientations, concentrations, and dipole moments. We find that the collective orientation of dipolar defects relative to the external field is the key microscopic structure feature that strongly affects materials hardening/softening and electromechanical coupling. We show that a small concentration (≈0.1 at. %) of defect dipoles dramatically improves electromechanical responses. This offers the opportunity to improve the performance of inexpensive polycrystalline ferroelectric ceramics through defect dipole engineering for a range of applications including piezoelectric sensors, actuators, and transducers.

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

Intravaia, F.; Behunin, R. O.; Henkel, C.

Here, we discuss the failure of the Markov approximation in the description of atom-surface fluctuation-induced interactions, both in equilibrium (Casimir-Polder forces) and out of equilibrium (quantum friction). Using general theoretical arguments, we show that the Markov approximation can lead to erroneous predictions of such phenomena with regard to both strength and functional dependencies on system parameters. Particularly, we show that the long-time power-law tails of two-time dipole correlations and their corresponding low-frequency behavior, neglected in the Markovian limit, affect the prediction of the force. These findings highlight the importance of non-Markovian effects in dispersion interactions.

Violation of the zero-force theorem in the time-dependent Krieger-Li-Iafrate approximation

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

Mundt, Michael; Kuemmel, Stephan; Leeuwen, Robert van

2007-05-15

We demonstrate that the time-dependent Krieger-Li-Iafrate approximation in combination with the exchange-only functional violates the zero-force theorem. By analyzing the time-dependent dipole moment of Na{sub 5} and Na{sub 9}{sup +}, we furthermore show that this can lead to an unphysical self-excitation of the system depending on the system properties and the excitation strength. Analytical aspects, especially the connection between the zero-force theorem and the generalized-translation invariance of the potential, are discussed.

One step beyond the electric dipole approximation: An experiment to observe the 5p → 6p forbidden transition in atomic rubidium

NASA Astrophysics Data System (ADS)

Ponciano-Ojeda, F.; Hernández-Gómez, S.; Mojica-Casique, C.; Ruiz-Martínez, E.; López-Hernández, O.; Colín-Rodríguez, R.; Ramírez-Martínez, F.; Flores-Mijangos, J.; Sahagún, D.; Jáuregui, R.; Jiménez-Mier, J.

2018-01-01

An advanced undergraduate experiment to study the 5 P 3 / 2 → 6 P 3 / 2 electric quadrupole transition in rubidium atoms is presented. The experiment uses two external cavity diode lasers, one operating at the D2 rubidium resonance line and the other built with commercial parts to emit at 911 nm. The lasers produce the 5 s → 5 p → 6 p excitation sequence in which the second step is the forbidden transition. Production of atoms in the 6 P 3 / 2 state is observed by detection of the 420 nm fluorescence that results from electric dipole decay into the ground state. Lines whose widths are significantly narrower than the Doppler width are used to study the hyperfine structure of the 6 P 3 / 2 state in rubidium. The spectra illustrate characteristics unique to electric dipole forbidden transitions, like the electric quadrupole selection rules; they are also used to show general aspects of two-color laser spectroscopy such as velocity selection and hyperfine pumping.

Individual Low-Energy Toroidal Dipole State in Mg 24

NASA Astrophysics Data System (ADS)

Nesterenko, V. O.; Repko, A.; Kvasil, J.; Reinhard, P.-G.

2018-05-01

The low-energy dipole excitations in Mg 24 are investigated within the Skyrme quasiparticle random phase approximation for axial nuclei. The calculations with the force SLy6 reveal a remarkable feature: the lowest IπK =1-1 excitation (E =7.92 MeV ) in Mg 24 is a vortical toroidal state (TS) representing a specific vortex-antivortex realization of the well-known spherical Hill's vortex in a strongly deformed axial confinement. This is a striking example of an individual TS which can be much more easily discriminated in experiment than the toroidal dipole resonance embracing many states. The TS acquires the lowest energy due to the huge prolate axial deformation in Mg 24 . The result persists for different Skyrme parametrizations (SLy6, SVbas, SkM*). We analyze spectroscopic properties of the TS and its relation with the cluster structure of Mg 24 . Similar TSs could exist in other highly prolate light nuclei. They could serve as promising tests for various reactions to probe a vortical (toroidal) nuclear flow.

Dynamic stabilization of the magnetic field surrounding the neutron electric dipole moment spectrometer at the Paul Scherrer Institute

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

Afach, S.; Fertl, M.; Franke, B., E-mail: beatrice.franke@psi.ch, E-mail: bernhard.lauss@psi.ch

The Surrounding Field Compensation (SFC) system described in this work is installed around the four-layer Mu-metal magnetic shield of the neutron electric dipole moment spectrometer located at the Paul Scherrer Institute. The SFC system reduces the DC component of the external magnetic field by a factor of about 20. Within a control volume of approximately 2.5 m × 2.5 m × 3 m, disturbances of the magnetic field are attenuated by factors of 5–50 at a bandwidth from 10{sup −3} Hz up to 0.5 Hz, which corresponds to integration times longer than several hundreds of seconds and represent the important timescale for the neutron electric dipole moment measurement.more » These shielding factors apply to random environmental noise from arbitrary sources. This is achieved via a proportional-integral feedback stabilization system that includes a regularized pseudoinverse matrix of proportionality factors which correlates magnetic field changes at all sensor positions to current changes in the SFC coils.« less

Low frequency oscillations in total ozone measurements

NASA Technical Reports Server (NTRS)

Gao, X. H.; Stanford, J. L.

1989-01-01

Low frequency oscillations with periods of approximately one to two months are found in eight years of global grids of total ozone data from the Total Ozone Mapping Spectrometer (TOMS) satellite instrument. The low frequency oscillations corroborate earlier analyses based on four years of data. In addition, both annual and seasonal one-point correlation maps based on the 8-year TOMS data are presented. The results clearly show a standing dipole in ozone perturbations, oscillating with 35 to 50 day periods over the equatorial Indian Ocean-west Pacific region. This contrasts with the eastward moving dipole reported in other data sets. The standing ozone dipole appears to be a dynamical feature associated with vertical atmospheric motions. Consistent with prior analyses based on lower stratospheric temperature fields, large-scale standing patterns are also found in the extratropics of both hemispheres, correlated with ozone fluctuations over the equatorial west Pacific. In the Northern Hemisphere, a standing pattern is observed extending from the tropical Indian Ocean to the north Pacific, across North America, and down to the equatorial Atlantic Ocean region. This feature is most pronounced in the NH summer.

Is the Surface Potential Integral of a Dipole in a Volume Conductor Always Zero? A Cloud Over the Average Reference of EEG and ERP.

PubMed

Yao, Dezhong

2017-03-01

Currently, average reference is one of the most widely adopted references in EEG and ERP studies. The theoretical assumption is the surface potential integral of a volume conductor being zero, thus the average of scalp potential recordings might be an approximation of the theoretically desired zero reference. However, such a zero integral assumption has been proved only for a spherical surface. In this short communication, three counter-examples are given to show that the potential integral over the surface of a dipole in a volume conductor may not be zero. It depends on the shape of the conductor and the orientation of the dipole. This fact on one side means that average reference is not a theoretical 'gold standard' reference, and on the other side reminds us that the practical accuracy of average reference is not only determined by the well-known electrode array density and its coverage but also intrinsically by the head shape. It means that reference selection still is a fundamental problem to be fixed in various EEG and ERP studies.

Precision measurement of the electromagnetic dipole strengths in Be11

NASA Astrophysics Data System (ADS)

Kwan, E.; Wu, C. Y.; Summers, N. C.; Hackman, G.; Drake, T. E.; Andreoiu, C.; Ashley, R.; Ball, G. C.; Bender, P. C.; Boston, A. J.; Boston, H. C.; Chester, A.; Close, A.; Cline, D.; Cross, D. S.; Dunlop, R.; Finlay, A.; Garnsworthy, A. B.; Hayes, A. B.; Laffoley, A. T.; Nano, T.; Navrátil, P.; Pearson, C. J.; Pore, J.; Quaglioni, S.; Svensson, C. E.; Starosta, K.; Thompson, I. J.; Voss, P.; Williams, S. J.; Wang, Z. M.

2014-05-01

The electromagnetic dipole strength in Be11 between the bound states has been measured using low-energy projectile Coulomb excitation at bombarding energies of 1.73 and 2.09 MeV/nucleon on a Pt196 target. An electric dipole transition probability B(E1;1/2-→1/2+)=0.102(2) e2fm was determined using the semi-classical code Gosia, and a value of 0.098(4) e2fm was determined using the Extended Continuum Discretized Coupled Channels method with the quantum mechanical code FRESCO. These extracted B(E1) values are consistent with the average value determined by a model-dependent analysis of intermediate energy Coulomb excitation measurements and are approximately 14% lower than that determined by a lifetime measurement. The much-improved precisions of 2% and 4% in the measured B(E1) values between the bound states deduced using Gosia and the Extended Continuum Discretized Coupled Channels method, respectively, compared to the previous accuracy of ˜10% will help in our understanding of and better improve the realistic inter-nucleon interactions.

On Geomagnetism and Paleomagnetism I

NASA Technical Reports Server (NTRS)

Voorhies, Coerte V.

2000-01-01

A partial description of Earth's broad scale, core-source magnetic field has been developed and tested three ways. The description features an expected, or mean, spatial magnetic power spectrum that is approximately inversely proportional to horizontal wavenumber atop Earth's core. This multipole spectrum describes a magnetic energy range; it is not steep enough for Gubbins' magnetic dissipation range. Temporal variations of core multipole powers about mean values are to be expected and are described statistically, via trial probability distribution functions, instead of deterministically, via trial solution of closed transport equations. The distributions considered here are closed and neither require nor prohibit magnetic isotropy. The description is therefore applicable to, and tested against, both dipole and low degree non-dipole fields. In Part 1, a physical basis for an expectation spectrum is developed and checked. The description is then combined with main field models of twentieth century satellite and surface geomagnetic field measurements to make testable predictions of the radius of Earth's core. The predicted core radius is 0.7% above the 3480 km seismological value. Partial descriptions of other planetary dipole fields are noted.

Modeling the thermal structure and magnetic properties of the crust of active regions with application to the Rio Grande rift

NASA Technical Reports Server (NTRS)

1982-01-01

Experiments in Curie depth estimation from long wavelength magnetic anomalies are summarized. The heart of the work is equivalent-layer-type magnetization models derived by inversion of high-elevation, long wavelength magnetic anomaly data. The methodology is described in detail in the above references. A magnetization distribution in a thin equivalent layer at the Earth's surface having maximum detail while retaining physical significance, and giving rise to a synthetic anomaly field which makes a best fit to the observed field in a least squares sense is discussed. The apparent magnetization contrast in the equivalent layer is approximated using an array of dipoles distributed in equal area at the Earth's surface. The dipoles are pointed in the direction of the main magnetic field, which carries the implicit assumption that crustal magnetization is dominantly induced or viscous. The determination of the closest possible dipole spacing giving a stable inversion to a solution having physical significance is accomplished by plotting the standard deviation of the solution parameters against their spatial separation for a series of solutions.

Thermospheric Response to Solar Wind Electric Field Fluctuations

NASA Astrophysics Data System (ADS)

Perlongo, N. J.; Ridley, A. J.

2013-12-01

The electron density of the thermosphere is of paramount importance for radio communications and drag on low altitude satellites, particularly during geomagnetic storms. Transient enhancements of ion velocities and subsequent density and temperature increases frequently occur as a result of storm-driven solar wind electric field fluctuations. Since the Earth's dipole magnetic field is tilted and offset from the center of the planet, significant asymmetries arise that alter the thermospheric response to energy input based upon the time of day of the disturbance. This study utilizes the Global Ionosphere-Thermosphere Model (GITM) to investigate this phenomenon by enhancing the convective electric field for one hour of the day in 22 different simulations. An additional baseline run was conducted with no IMF perturbation. Furthermore, four configurations of Earth's magnetic field were considered, Internal Geomagnetic Reference Field (IGRF), a perfect dipole, a dipole tilted by 10 degrees, and a tilted and offset dipole. These runs were conducted at equinox when the amount of sunlight falling on the different hemispheres is the same. Two additional runs were conducted at the solstices for comparison. It was found that the most geo-effective times are when the poles are pointed towards the sun. The electron density, neutral density and temperature as well as the winds are explored.

Efficient approach to obtain free energy gradient using QM/MM MD simulation

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

Asada, Toshio; Koseki, Shiro; The Research Institute for Molecular Electronic Devices

2015-12-31

The efficient computational approach denoted as charge and atom dipole response kernel (CDRK) model to consider polarization effects of the quantum mechanical (QM) region is described using the charge response and the atom dipole response kernels for free energy gradient (FEG) calculations in the quantum mechanical/molecular mechanical (QM/MM) method. CDRK model can reasonably reproduce energies and also energy gradients of QM and MM atoms obtained by expensive QM/MM calculations in a drastically reduced computational time. This model is applied on the acylation reaction in hydrated trypsin-BPTI complex to optimize the reaction path on the free energy surface by means ofmore » FEG and the nudged elastic band (NEB) method.« less

Speech-evoked brainstem frequency-following responses during verbal transformations due to word repetition.

PubMed

Galbraith, G C; Jhaveri, S P; Kuo, J

1997-01-01

Speech-evoked brainstem frequency-following responses (FFRs) were recorded to repeated presentations of the same stimulus word. Word repetition results in illusory verbal transformations (VTs) in which word perceptions can differ markedly from the actual stimulus. Previous behavioral studies support an explanation of VTs based on changes in arousal or attention. Horizontal and vertical dipole FFRs were recorded to assess responses with putative origins in the auditory nerve and central brainstem, respectively. FFRs were recorded from 18 subjects when they correctly heard the stimulus and when they reported VTs. Although horizontal and vertical dipole FFRs showed different frequency response patterns, dipoles did not differentiate between perceptual conditions. However, when subjects were divided into low- and high-VT groups (based on percentage of VT trials), a significant Condition x Group interaction resulted. This interaction showed the largest difference in FFR amplitudes during VT trials, with the low-VT group showing increased amplitudes, and the high-VT group showing decreased amplitudes, relative to trials in which the stimulus was correctly perceived. These results demonstrate measurable subject differences in the early processing of complex signals, due to possible effects of attention on the brainstem FFR. The present research shows that the FFR is useful in understanding human language as it is coded and processed in the brainstem auditory pathway.

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

Birkhan, J.; Miorelli, M.; Bacca, S.

The electric dipole strength distribution in 48Ca between 5 and 25 MeV has been determined at RCNP, Osaka, from proton inelastic scattering experiments at forward angles. Combined with photoabsorption data at higher excitation energy, this enables the rst extraction of the electric dipole polarizability D( 48Ca) = 2:07(22) fm 3. Remarkably, the dipole response of 48Ca is found to be very similar to that of 40Ca, consistent with a small neutron skin in 48Ca. The experimental results are in good agreement with ab initio calculations based on chiral e ective eld theory interactions and with state-of-the-art density-functional calculations, implying amore » neutron skin in 48Ca of 0:14 - 0:20 fm.« less

Quantum mechanical/molecular mechanical/continuum style solvation model: linear response theory, variational treatment, and nuclear gradients.

PubMed

Li, Hui

2009-11-14

Linear response and variational treatment are formulated for Hartree-Fock (HF) and Kohn-Sham density functional theory (DFT) methods and combined discrete-continuum solvation models that incorporate self-consistently induced dipoles and charges. Due to the variational treatment, analytic nuclear gradients can be evaluated efficiently for these discrete and continuum solvation models. The forces and torques on the induced point dipoles and point charges can be evaluated using simple electrostatic formulas as for permanent point dipoles and point charges, in accordance with the electrostatic nature of these methods. Implementation and tests using the effective fragment potential (EFP, a polarizable force field) method and the conductorlike polarizable continuum model (CPCM) show that the nuclear gradients are as accurate as those in the gas phase HF and DFT methods. Using B3LYP/EFP/CPCM and time-dependent-B3LYP/EFP/CPCM methods, acetone S(0)-->S(1) excitation in aqueous solution is studied. The results are close to those from full B3LYP/CPCM calculations.

The Atomic Origin of the Reflection Law

ERIC Educational Resources Information Center

Prytz, Kjell

2016-01-01

It will be demonstrated how the reflection law may be derived on an atomic basis using the plane wave approximation together with Huygens' principle. The model utilized is based on the electric dipole character of matter originating from its molecular constituents. This approach is not new but has, since it was first introduced by Ewald and Oseen…

Metamaterial composition comprising frequency-selective-surface resonant element disposed on/in a dielectric flake, methods, and applications

DOEpatents

Shelton, David; Boreman, Glenn; D'Archangel, Jeffrey

2015-11-10

Infrared metamaterial arrays containing Au elements immersed in a medium of benzocyclobutene (BCB) were fabricated and selectively etched to produce small square flakes with edge dimensions of approximately 20 .mu.m. Two unit-cell designs were fabricated: one employed crossed-dipole elements while the other utilized square-loop elements.

Photoexcitation and ionization in carbon dioxide - Theoretical studies in the separated-channel static-exchange approximation

NASA Technical Reports Server (NTRS)

Padial, N.; Csanak, G.; Mckoy, B. V.; Langhoff, P. W.

1981-01-01

Vertical-electronic static-exchange photoexcitation and ionization cross sections are reported which provide a first approximation to the complete dipole spectrum of CO2. Separated-channel static-exchange calculations of vertical-electronic transition energies and oscillator strengths, and Stieltjes-Chebyshev moment methods were used in the development. Detailed comparisons were made of the static-exchange excitation and ionization spectra with photoabsorption, electron-impact excitation, and quantum-defect estimates of discrete transition energies and intensities, and with partial-channel photoionization cross sections obtained from fluorescence measurements and from tunable-source and (e, 2e) photoelectron spectroscopy. Results show that the separate-channel static-exchange approximation is generally satisfactory in CO2.

Electronic Asymmetry by Compositionally Braking Inversion Symmetry

NASA Astrophysics Data System (ADS)

Warusawithana, Maitri

2005-03-01

By stacking molecular layers of 3 different perovskite titanate phases, BaTiO3, SrTiO3 and CaTiO3 with atomic layer control, we construct nanostructures where global inversion symmetry is broken. With the structures clamped to the substrate, the stacking order gives rise to asymmetric strain fields. The dielectric response show asymmetric field tuning consistent with the symmetry of the stacking order. By analyzing the temperature and frequency dependence of the complex dielectric constant, we show that the response comes from activated switching of dipoles between two asymmetric states separated by an energy barrier. We find the size of average dipole units from the temperature dependence of the linewidth of field tuning curves to be around 10 unit cells in all the different nanostructures we investigate. At low temperatures we observe a deviation from the kinetic response suggesting a further growth in correlations. Pyrocurrent measurements confirm this observation indicating a phase transition to a ferro-like state. We explain the high temperature dipoles as single unit cell cross sectional columns correlated via the strain fields in the stacking direction, with the height somewhat short of the film thickness possibly due to some form of weak disorder.

Dynamically assisted Schwinger effect beyond the spatially-uniform-field approximation

NASA Astrophysics Data System (ADS)

Aleksandrov, I. A.; Plunien, G.; Shabaev, V. M.

2018-06-01

We investigate the phenomenon of electron-positron pair production from vacuum in the presence of a strong electric field superimposed by a weak but fast varying pulse which substantially increases the total particle yield. We employ a nonperturbative numerical technique and perform the calculations beyond the spatially-uniform-field approximation, i.e., dipole approximation, taking into account the coordinate dependence of the fast component. The analysis of the main characteristics of the pair-production process (momentum spectra of particles and total amount of pairs) reveals a number of important features which are absent within the previously used approximation. In particular, the structure of the momentum distribution is modified both qualitatively and quantitatively, and the total number of pairs created as well as the enhancement factor due to dynamical assistance become significantly smaller.

Study of excitation transfer in laser dye mixtures by direct measurement of fluorescence lifetime

NASA Technical Reports Server (NTRS)

Lin, C.; Dienes, A.

1973-01-01

By directly measuring the donor fluorescence lifetime as a function of acceptor concentration in the laser dye mixture Rhodamine 6G-Cresyl violet, we found that the Stern-Volmer relation is obeyed, from which the rate of excitation transfer is determined. The experimental results indicate that the dominant mechanism responsible for the efficient excitation transfer is that of resonance transfer due to long range dipole-dipole interaction.

Dynamics and Self-consistent Chaos in a Mean Field Hamiltonian Model

NASA Astrophysics Data System (ADS)

del-Castillo-Negrete, Diego

We study a mean field Hamiltonian model that describes the collective dynamics of marginally stable fluids and plasmas in the finite N and N-> infty kinetic limit (where N is the number of particles). The linear stability of equilibria in the kinetic model is studied as well as the initial value problem including Landau damping . Numerical simulations show the existence of coherent, rotating dipole states. We approximate the dipole as two macroparticles and show that the N=2 limit has a family of rotating integrable solutions that provide an accurate description of the dynamics. We discuss the role of self-consistent Hamiltonian chaos in the formation of coherent structures, and discuss a mechanism of "violent" mixing caused by a self-consistent elliptic-hyperbolic bifurcation in phase space.

Förster resonance energy transfer in hybrid associates of colloidal Ag2S quantum dots with thionine molecules

NASA Astrophysics Data System (ADS)

Ovchinnikov, Oleg V.; Smirnov, Mikhail S.; Kondratenko, Tamara S.; Ambrosevich, Sergey A.; Metlin, Mikhail T.; Grevtseva, Irina G.; Perepelitsa, Aleksey S.

2017-12-01

Nonradiative resonance energy transfer in hydrophilic hybrid associates of thionine molecules (TH+) with colloidal Ag2S quantum dots (QDs) with average diameter of 3.5 nm was studied. Photoluminescence spectra and its decay shown that for these systems the supplemental photosensitization of recombination luminescence of Ag2S QDs (1200 nm) from the region of TH+ fluorescence (618 nm) is possible. It was found that the average lifetime of TH+ molecules luminescence is shortened during their association with Ag2S QDs. Approximation of luminescence decay by stretched exponent with value of parameter β = 0.5 indicates on the inductive-resonance dipole-dipole (Förster) mechanism of nonradiative energy transfer (FRET). The efficiency of FRET was 0.29-0.41.

The permanent electric dipole moment of thorium sulfide, ThS.

PubMed

Le, Anh; Heaven, Michael C; Steimle, Timothy C

2014-01-14

Numerous rotational lines of the {18.26}1-X(1)Σ(+) band system of thorium sulfide, ThS, were recorded near 547.6 nm at a resolution of approximately 30 MHz. Measurements were made under field-free conditions, and in the presence of a static electric field. The field-free spectrum was analyzed to produce rotational and Λ-doubling parameters. The Stark shifts induced by the electric field were analyzed to determine permanent electric dipole moments, μ⃗el, of 4.58(10) D and 6.72(5) D for the X(1)Σ(+) (v = 0) and {18.26}1 states, respectively. The results are compared with the predictions of previous and new electronic structure calculations for ThS, and the properties of isovalent ThO.

Rotational dynamics of a diatomic molecular ion in a Paul trap

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

Hashemloo, A.; Dion, C. M., E-mail: claude.dion@umu.se

We present models for a heteronuclear diatomic molecular ion in a linear Paul trap in a rigid-rotor approximation, one purely classical and the other where the center-of-mass motion is treated classically, while rotational motion is quantized. We study the rotational dynamics and their influence on the motion of the center-of-mass, in the presence of the coupling between the permanent dipole moment of the ion and the trapping electric field. We show that the presence of the permanent dipole moment affects the trajectory of the ion and that it departs from the Mathieu equation solution found for atomic ions. For themore » case of quantum rotations, we also evidence the effect of the above-mentioned coupling on the rotational states of the ion.« less

Observation of magnetic fluctuations and rapid density decay of magnetospheric plasma in Ring Trap 1

NASA Astrophysics Data System (ADS)

Saitoh, H.; Yoshida, Z.; Morikawa, J.; Yano, Y.; Mikami, H.; Kasaoka, N.; Sakamoto, W.

2012-06-01

The Ring Trap 1 device, a magnetospheric configuration generated by a levitated dipole field magnet, has created high-β (local β ˜ 70%) plasma by using electron cyclotron resonance heating (ECH). When a large population of energetic electrons is generated at low neutral gas pressure operation, high frequency magnetic fluctuations are observed. When the fluctuations are strongly excited, rapid loss of plasma was simultaneously observed especially in a quiet decay phase after the ECH microwave power is turned off. Although the plasma is confined in a strongly inhomogeneous dipole field configuration, the frequency spectra of the fluctuations have sharp frequency peaks, implying spatially localized sources of the fluctuations. The fluctuations are stabilized by decreasing the hot electron component below approximately 40%, realizing stable high-β confinement.

Nuclear dipole polarizability from mean-field modeling constrained by chiral effective field theory

NASA Astrophysics Data System (ADS)

Zhang, Zhen; Lim, Yeunhwan; Holt, Jeremy W.; Ko, Che Ming

2018-02-01

We construct a new Skyrme interaction Skχm* by fitting the equation of state and nucleon effective masses in asymmetric nuclear matter from chiral two- and three-body forces as well as the binding energies of finite nuclei. Employing this interaction to study the electric dipole polarizabilities of 48Ca, 68Ni, 120Sn, and 208Pb in the random-phase approximation, we find that the theoretical predictions are in good agreement with experimentally measured values without additional fine tuning of the Skyrme interaction, thus confirming the usefulness of the new Skyrme interaction in studying the properties of nuclei. We further use this interaction to study the neutron skin thicknesses of 48Ca and 208Pb, and they are found to be consistent with the experimental data.

Magnetoencephalographic accuracy profiles for the detection of auditory pathway sources.

PubMed

Bauer, Martin; Trahms, Lutz; Sander, Tilmann

2015-04-01

The detection limits for cortical and brain stem sources associated with the auditory pathway are examined in order to analyse brain responses at the limits of the audible frequency range. The results obtained from this study are also relevant to other issues of auditory brain research. A complementary approach consisting of recordings of magnetoencephalographic (MEG) data and simulations of magnetic field distributions is presented in this work. A biomagnetic phantom consisting of a spherical volume filled with a saline solution and four current dipoles is built. The magnetic fields outside of the phantom generated by the current dipoles are then measured for a range of applied electric dipole moments with a planar multichannel SQUID magnetometer device and a helmet MEG gradiometer device. The inclusion of a magnetometer system is expected to be more sensitive to brain stem sources compared with a gradiometer system. The same electrical and geometrical configuration is simulated in a forward calculation. From both the measured and the simulated data, the dipole positions are estimated using an inverse calculation. Results are obtained for the reconstruction accuracy as a function of applied electric dipole moment and depth of the current dipole. We found that both systems can localize cortical and subcortical sources at physiological dipole strength even for brain stem sources. Further, we found that a planar magnetometer system is more suitable if the position of the brain source can be restricted in a limited region of the brain. If this is not the case, a helmet-shaped sensor system offers more accurate source estimation.

Dynamically fluctuating electric dipole moments in fullerene-based magnets.

PubMed

Kambe, Takashi; Oshima, Kokichi

2014-09-19

We report here the direct evidence of the existence of a permanent electric dipole moment in both crystal phases of a fullerene-based magnet--the ferromagnetic α-phase and the antiferromagnetic α'-phase of tetra-kis-(dimethylamino)-ethylene-C60 (TDAE-C60)--as determined by dielectric measurements. We propose that the permanent electric dipole originates from the pairing of a TDAE molecule with surrounding C60 molecules. The two polymorphs exhibit clear differences in their dielectric responses at room temperature and during the freezing process with dynamically fluctuating electric dipole moments, although no difference in their room-temperature structures has been previously observed. This result implies that two polymorphs have different local environment around the molecules. In particular, the ferromagnetism of the α-phase is founded on the homogeneous molecule displacement and orientational ordering. The formation of the different phases with respect to the different rotational states in the Jahn-Teller distorted C60s is also discussed.

Dynamically fluctuating electric dipole moments in fullerene-based magnets

PubMed Central

Kambe, Takashi; Oshima, Kokichi

2014-01-01

We report here the direct evidence of the existence of a permanent electric dipole moment in both crystal phases of a fullerene-based magnet—the ferromagnetic α-phase and the antiferromagnetic α′-phase of tetra-kis-(dimethylamino)-ethylene-C60 (TDAE-C60)—as determined by dielectric measurements. We propose that the permanent electric dipole originates from the pairing of a TDAE molecule with surrounding C60 molecules. The two polymorphs exhibit clear differences in their dielectric responses at room temperature and during the freezing process with dynamically fluctuating electric dipole moments, although no difference in their room-temperature structures has been previously observed. This result implies that two polymorphs have different local environment around the molecules. In particular, the ferromagnetism of the α-phase is founded on the homogeneous molecule displacement and orientational ordering. The formation of the different phases with respect to the different rotational states in the Jahn–Teller distorted C60s is also discussed. PMID:25236361

Far field emission profile of pure wurtzite InP nanowires

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

Bulgarini, Gabriele, E-mail: g.bulgarini@tudelft.nl; Reimer, Michael E.; Zwiller, Val

2014-11-10

We report on the far field emission profile of pure wurtzite InP nanowires in comparison to InP nanowires with predominantly zincblende crystal structure. The emission profile is measured on individual nanowires using Fourier microscopy. The most intense photoluminescence of wurtzite nanowires is collected at small angles with respect to the nanowire growth axis. In contrast, zincblende nanowires present a minimum of the collected light intensity in the direction of the nanowire growth. Results are explained by the orientation of electric dipoles responsible for the photoluminescence, which is different from wurtzite to zincblende. Wurtzite nanowires have dipoles oriented perpendicular to themore » nanowire growth direction, whereas zincblende nanowires have dipoles oriented along the nanowire axis. This interpretation is confirmed by both numerical simulations and polarization dependent photoluminescence spectroscopy. Knowledge of the dipole orientation in nanostructures is crucial for developing a wide range of photonic devices such as light-emitting diodes, photodetectors, and solar cells.« less

Relating polarizability to volume, ionization energy, electronegativity, hardness, moments of momentum, and other molecular properties

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

Blair, Shamus A.; Thakkar, Ajit J., E-mail: ajit@unb.ca

2014-08-21

Semiquantitative relationships between the mean static dipole polarizability and other molecular properties such as the volume, ionization energy, electronegativity, hardness, and moments of momentum are explored. The relationships are tested using density functional theory computations on the 1641 neutral, ground-state, organic molecules in the TABS database. The best polarizability approximations have median errors under 5%.

Relating polarizability to volume, ionization energy, electronegativity, hardness, moments of momentum, and other molecular properties.

PubMed

Blair, Shamus A; Thakkar, Ajit J

2014-08-21

Semiquantitative relationships between the mean static dipole polarizability and other molecular properties such as the volume, ionization energy, electronegativity, hardness, and moments of momentum are explored. The relationships are tested using density functional theory computations on the 1641 neutral, ground-state, organic molecules in the TABS database. The best polarizability approximations have median errors under 5%.

Strong coupling in the optical spectra of polymorphs of a squarylium dye

NASA Astrophysics Data System (ADS)

Tristani-Kendra, M.; Eckhardt, C. J.; Bernstein, J.; Goldstein, E.

1983-06-01

The X-ray structure and single-crystal spectra of monoclinic and triclinic dimorphs of a squarylium dye are reported. Crystal polymorphism is shown to be an effective approach for studying excitation energy transfer in crystals. The long-axis-polarized transition leads to quasi-metallic reflection bands which cannot be fitted by molecular polariton calculations in the point-dipole approximation.

A new approach for modeling composite materials

NASA Astrophysics Data System (ADS)

Alcaraz de la Osa, R.; Moreno, F.; Saiz, J. M.

2013-03-01

The increasing use of composite materials is due to their ability to tailor materials for special purposes, with applications evolving day by day. This is why predicting the properties of these systems from their constituents, or phases, has become so important. However, assigning macroscopical optical properties for these materials from the bulk properties of their constituents is not a straightforward task. In this research, we present a spectral analysis of three-dimensional random composite typical nanostructures using an Extension of the Discrete Dipole Approximation (E-DDA code), comparing different approaches and emphasizing the influences of optical properties of constituents and their concentration. In particular, we hypothesize a new approach that preserves the individual nature of the constituents introducing at the same time a variation in the optical properties of each discrete element that is driven by the surrounding medium. The results obtained with this new approach compare more favorably with the experiment than previous ones. We have also applied it to a non-conventional material composed of a metamaterial embedded in a dielectric matrix. Our version of the Discrete Dipole Approximation code, the EDDA code, has been formulated specifically to tackle this kind of problem, including materials with either magnetic and tensor properties.

Excitation of propagating magnetization waves by microstrip antennas

NASA Astrophysics Data System (ADS)

Dmitriev, V. F.; Kalinikos, B. A.

1988-11-01

We discuss the self-consistent theory of excitation of dipole-exchange magnetization waves by microstrip antennas in a metal-dielectric-ferrite-dielectric-metal stratified structure, magnetized under an arbitrary angle to the surface. Spin-wave Green's functions are derived, describing the response of the spin-system to a spatially inhomogeneous varying magnetic field. The radiative resistance of microstrip antenna is calculated. In this case the distribution of surface current density in the antenna is found on the basis of the analytic solution of a singular integral equation. The nature of the effect of metallic screens and redistributed surface current densities in the antenna on the frequency dependence of the resistive radiation is investigated. Approximate relations are obtained, convenient for practical calculations of radiative resistance of microstrip antennas both in a free and in a screened ferromagnetic film. The theoretical calculations are verified by data of experiments carried out on monocrystalline films of iron-yttrium garnet.

Polarized light scattering as a probe for changes in chromosome structure

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

Shapiro, Daniel Benjamin

1993-10-01

Measurements and calculations of polarized light scattering are applied to chromosomes. Calculations of the Mueller matrix, which completely describes how the polarization state of light is altered upon scattering, are developed for helical structures related to that of chromosomes. Measurements of the Mueller matrix are presented for octopus sperm heads, and dinoflagellates. Comparisons of theory and experiment are made. A working theory of polarized light scattering from helices is developed. The use of the first Born approximation vs the coupled dipole approximation are investigated. A comparison of continuous, calculated in this work, and discrete models is also discussed. By comparingmore » light scattering measurements with theoretical predictions the average orientation of DNA in an octopus sperm head is determined. Calculations are made for the Mueller matrix of DNA plectonemic helices at UV, visible and X-ray wavelengths. Finally evidence is presented that the chromosomes of dinoflagellates are responsible for observed differential scattering of circularly-polarized light. This differential scattering is found to vary in a manner that is possibly correlated to the cell cycle of the dinoflagellates. It is concluded that by properly choosing the wavelength probe polarized light scattering can provide a useful tool to study chromosome structure.« less

Influence of the aggregate state on band structure and optical properties of C60 computed with different methods

NASA Astrophysics Data System (ADS)

Pal, Amrita; Arabnejad, Saeid; Yamashita, Koichi; Manzhos, Sergei

2018-05-01

C60 and C60 based molecules are efficient acceptors and electron transport layers for planar perovskite solar cells. While properties of these molecules are well studied by ab initio methods, those of solid C60, specifically its optical absorption properties, are not. We present a combined density functional theory-Density Functional Tight Binding (DFTB) study of the effect of solid state packing on the band structure and optical absorption of C60. The valence and conduction band edge energies of solid C60 differ on the order of 0.1 eV from single molecule frontier orbital energies. We show that calculations of optical properties using linear response time dependent-DFT(B) or the imaginary part of the dielectric constant (dipole approximation) can result in unrealistically large redshifts in the presence of intermolecular interactions compared to available experimental data. We show that optical spectra computed from the frequency-dependent real polarizability can better reproduce the effect of C60 aggregation on optical absorption, specifically with a generalized gradient approximation functional, and may be more suited to study effects of molecular aggregation.

Electric-dipole-coupled H2O@C60 dimer: Translation-rotation eigenstates from twelve-dimensional quantum calculations.

PubMed

Felker, Peter M; Bačić, Zlatko

2017-02-28

We report on variational solutions to the twelve-dimensional (12D) Schrödinger equation appertaining to the translation-rotation (TR) eigenstates of H 2 O@C 60 dimer, associated with the quantized "rattling" motions of the two encapsulated H 2 O molecules. Both H 2 O and C 60 moieties are treated as rigid and the cage-cage geometry is taken to be fixed. We consider the TR eigenstates of H 2 O@C 60 monomers in the dimer to be coupled by the electric dipole-dipole interaction between water moieties and develop expressions for computing the matrix elements of that interaction in a dimer basis composed of products of monomer 6D TR eigenstates reported by us recently [P. M. Felker and Z. Bačić, J. Chem. Phys. 144, 201101 (2016)]. We use these expressions to compute TR Hamiltonian matrices of H 2 O@C 60 dimer for two values of the water dipole moment and for various dimer geometries. 12D TR eigenstates of the dimer are then obtained by filter diagonalization. The results reveal two classes of eigenstates, distinguished by the leading order (first or second) at which dipole-dipole coupling contributes to them. The two types of eigenstates differ in the general magnitude of their dipole-induced energy shifts and in the dependence of those shifts on the value of the water dipole moment and on the distance between the H 2 O@C 60 monomers. The dimer results are also found to be markedly insensitive to any change in the orientations of the C 60 cages. Finally, the results lend some support for the interpretation that electric dipole-dipole coupling is at least partially responsible for the apparent reduced-symmetry environment experienced by H 2 O in the powder samples of H 2 O@C 60 [K. S. K. Goh et al., Phys. Chem. Chem. Phys. 16, 21330 (2014)], but only if the water dipole is taken to have a magnitude close to that of free water. The methodology developed in the paper is transferable directly to the calculation of TR eigenstates of larger H 2 O@C 60 assemblies, that will be required for more extensive modeling of crystalline H 2 O@C 60 .

Plasmon-Polaritons in Island Metal Films: A Solution in the Framework of the Coherent Potential Approximation

NASA Astrophysics Data System (ADS)

Maksimenko, V. V.; Zagaynov, V. A.; Semina, P. N.; Zheltova, A. V.; Maslenkova, E. V.; Smolyanskiy, A. S.

2018-05-01

The photon propagator describing the interaction of light with a monolayer of metal particles (island film) is calculated in the coherent potential approximation. It is shown that the shift in the frequency peak of a dipole surface plasmon for a monolayer particle relative to the analogous frequency of the plasma resonance for an isolated particle is not the only manifestation of the influence of neighboring particles. Neighboring particles also produce a bimodal structure in the spectrum line of the plasmon resonance. The possibility of fine structure in the plasmon resonance spectrum lines is predicted.

Non-Markovianity in atom-surface dispersion forces

DOE PAGES

Intravaia, F.; Behunin, R. O.; Henkel, C.; ...

2016-10-18

Here, we discuss the failure of the Markov approximation in the description of atom-surface fluctuation-induced interactions, both in equilibrium (Casimir-Polder forces) and out of equilibrium (quantum friction). Using general theoretical arguments, we show that the Markov approximation can lead to erroneous predictions of such phenomena with regard to both strength and functional dependencies on system parameters. Particularly, we show that the long-time power-law tails of two-time dipole correlations and their corresponding low-frequency behavior, neglected in the Markovian limit, affect the prediction of the force. These findings highlight the importance of non-Markovian effects in dispersion interactions.

Momentum conservation and unitarity in parton showers and NLL resummation

DOE PAGES

Höche, Stefan; Reichelt, Daniel; Siegert, Frank

2018-01-23

We present a systematic study of differences between NLL resummation and parton showers. We first construct a Markovian Monte-Carlo algorithm for resummation of additive observables in electron-positron annihilation. Approximations intrinsic to the pure NLL result are then removed, in order to obtain a traditional, momentum and probability conserving parton shower based on the coherent branching formalism. The impact of each approximation is studied, and an overall comparison is made between the parton shower and pure NLL resummation. Differences compared to modern parton-shower algorithms formulated in terms of color dipoles are analyzed.

Non-Markovianity in atom-surface dispersion forces

NASA Astrophysics Data System (ADS)

Intravaia, F.; Behunin, R. O.; Henkel, C.; Busch, K.; Dalvit, D. A. R.

2016-10-01

We discuss the failure of the Markov approximation in the description of atom-surface fluctuation-induced interactions, both in equilibrium (Casimir-Polder forces) and out of equilibrium (quantum friction). Using general theoretical arguments, we show that the Markov approximation can lead to erroneous predictions of such phenomena with regard to both strength and functional dependencies on system parameters. In particular, we show that the long-time power-law tails of two-time dipole correlations and their corresponding low-frequency behavior, neglected in the Markovian limit, affect the prediction of the force. Our findings highlight the importance of non-Markovian effects in dispersion interactions.

Flexoelectricity as a bulk property

NASA Astrophysics Data System (ADS)

Resta, Raffaele

2010-03-01

Piezoelectric composites can be created using nonpiezoelectric materials, by exploiting flexoelectricity. This is by definition the linear response of polarization to strain gradient, and is symmetry-allowed even in elemental crystals. However, the basic issue whether flexoelectricity is a bulk or a surface material property is open. We mention that the analogous issue about piezoelectricity is nontrivial either.^1 In this first attempt towards a full theory of flexoelectricity we prove that, for a simple class of strain and strain gradients, flexoelectricity is indeed a bulk effect. The key ingredients of the present theory are the long-range perturbations linearly induced by a unit displacement of a single nucleus in an otherwise perfect crystal: to leading order these are dipolar, quadrupolar, and octupolar. The corresponding tensors have rank 2, 3, and 4, respectively. Whereas dipoles and quadrupoles provide the piezoelectric response,^1 we show that dipoles and octupoles provide the flexoelectric response in nonpiezoelectric crystals. We conjecture that the full dipole and octupole tensors provide the flexoelectric response to the most general form of strain gradient. Our problem has a close relationship to the one of the ``absolute'' deformation potentials, which is based on a similar kind of dipolar and octupolar tensors.^2 ^1 R. M. Martin, Phys. Rev. B 5, 1607 (1972). ^2 R. Resta, L. Colombo and S. Baroni, Phys. Rev. B 41, 12538 (1990).

Plasmonic response in nanoporous metal: dependence on network topology

NASA Astrophysics Data System (ADS)

Galí, Marc A.; Tai, Matthew C.; Arnold, Matthew D.; Cortie, Michael B.; Gentle, Angus R.; Smith, Geoffrey B.

2015-12-01

The optical and electrical responses of open, nanoscale, metal networks are of interest in a variety of technologies including transparent conducting electrodes, charge storage, and surfaces with controlled spectral selectivity. The properties of such nanoporous structures depend on the shape and extent of individual voids and the associated hyper-dimensional connectivity and density of the metal filaments. Unfortunately, a quantitative understanding of this dependence is at present only poorly developed. Here we address this problem using numerical simulations applied to a systematically designed series of prototypical sponges. The sponges are produced by a Monte Carlo simulation of the dealloying of Ag-Al alloys containing from 60% to 85% Al. The result is a series of Ag sponges of realistic morphology. The optical properties of the sponges are then calculated by the discrete dipole approximation and the results used to construct an 'effective medium' model for each sponge. We show how the resulting effective medium can be correlated with the associated morphological characteristics of each target and how the optical properties are primarily controlled by the density of the sponge and its state of percolation.

Model of the Radio Frequency (RF) Excitation Response from Monopole and Dipole Antennas in a Large Scale Tank

NASA Technical Reports Server (NTRS)

Wilson, Jeffrey D.; Zimmerli, Gregory A.

2012-01-01

Good antenna-mode coupling is needed for determining the amount of propellant in a tank through the method of radio frequency mass gauging (RFMG). The antenna configuration and position in a tank are important factors in coupling the antenna to the natural electromagnetic modes. In this study, different monopole and dipole antenna mounting configurations and positions were modeled and responses simulated in a full-scale tank model with the transient solver of CST Microwave Studio (CST Computer Simulation Technology of America, Inc.). The study was undertaken to qualitatively understand the effect of antenna design and placement within a tank on the resulting radio frequency (RF) tank spectrum.

Mid-infrared signatures of hydroxyl containing water clusters: Infrared laser Stark spectroscopy of OH–H{sub 2}O and OH(D{sub 2}O){sub n} (n = 1-3)

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

Hernandez, Federico J.; INFIQC, Dpto. de Fisicoquímica, Facultad de Ciencias Químicas, Centro Láser de Ciencias Moleculares, Universidad Nacional de Córdoba, Ciudad Universitaria, Pabellón, X5000HUA Córdoba; Brice, Joseph T.

2015-10-28

Small water clusters containing a single hydroxyl radical are synthesized in liquid helium droplets. The OH–H{sub 2}O and OH(D{sub 2}O){sub n} clusters (n = 1-3) are probed with infrared laser spectroscopy in the vicinity of the hydroxyl radical OH stretch vibration. Experimental band origins are qualitatively consistent with ab initio calculations of the global minimum structures; however, frequency shifts from isolated OH are significantly over-predicted by both B3LYP and MP2 methods. An effective Hamiltonian that accounts for partial quenching of electronic angular momentum is used to analyze Stark spectra of the OH–H{sub 2}O and OH–D{sub 2}O binary complexes, revealing amore » 3.70(5) D permanent electric dipole moment. Computations of the dipole moment are in good agreement with experiment when large-amplitude vibrational averaging is taken into account. Polarization spectroscopy is employed to characterize two vibrational bands assigned to OH(D{sub 2}O){sub 2}, revealing two nearly isoenergetic cyclic isomers that differ in the orientation of the non-hydrogen-bonded deuterium atoms relative to the plane of the three oxygen atoms. The dipole moments for these clusters are determined to be approximately 2.5 and 1.8 D for “up-up” and “up-down” structures, respectively. Hydroxyl stretching bands of larger clusters containing three or more D{sub 2}O molecules are observed shifted approximately 300 cm{sup −1} to the red of the isolated OH radical. Pressure dependence studies and ab initio calculations imply the presence of multiple cyclic isomers of OH(D{sub 2}O){sub 3}.« less

Anomalously large capacitance of an ionic liquid described by the restricted primitive model

NASA Astrophysics Data System (ADS)

Loth, M. S.; Skinner, Brian; Shklovskii, B. I.

2010-11-01

We use Monte Carlo simulations to examine the simplest model of a room-temperature ionic liquid (RTIL), called the “restricted primitive model,” at a metal surface. We find that at moderately low temperatures the capacitance of the metal-RTIL interface is so large that the effective thickness of the electrostatic double layer is up to three times smaller than the ion radius. To interpret these results we suggest an approach which is based on the interaction between discrete ions and their image charges in the metal surface and which therefore goes beyond the mean-field approximation. When a voltage is applied across the interface, the strong image attraction causes counterions to condense onto the metal surface to form compact ion-image dipoles. These dipoles repel each other to form a correlated liquid. When the surface density of these dipoles is low, the insertion of an additional dipole does not require much energy. This leads to a large capacitance C that decreases monotonically with voltage V , producing a “bell-shaped” curve C(V) . We also consider what happens when the electrode is made from a semimetal rather than a perfect metal. In this case, the finite screening radius of the electrode shifts the reflection plane for image charges to the interior of the electrode, and we arrive at a “camel-shaped” C(V) . These predictions seem to be in qualitative agreement with experiment.

Interplay between Coulomb-focusing and non-dipole effects in strong-field ionization with elliptical polarization

NASA Astrophysics Data System (ADS)

Daněk, J.; Klaiber, M.; Hatsagortsyan, K. Z.; Keitel, C. H.; Willenberg, B.; Maurer, J.; Mayer, B. W.; Phillips, C. R.; Gallmann, L.; Keller, U.

2018-06-01

We study strong-field ionization and rescattering beyond the long-wavelength limit of the dipole approximation with elliptically polarized mid-IR laser pulses. Full three-dimensional photoelectron momentum distributions (PMDs) measured with velocity map imaging and tomographic reconstruction revealed an unexpected sharp ridge structure in the polarization plane (2018 Phys. Rev. A 97 013404). This thin line-shaped ridge structure for low-energy photoelectrons is correlated with the ellipticity-dependent asymmetry of the PMD along the beam propagation direction. The peak of the projection of the PMD onto the beam propagation axis is shifted from negative to positive values when the sharp ridge fades away with increasing ellipticity. With classical trajectory Monte Carlo simulations and analytical analysis, we study the underlying physics of this feature. The underlying physics is based on the interplay between the lateral drift of the ionized electron, the laser magnetic field induced drift in the laser propagation direction, and Coulomb focusing. To apply our observations to emerging techniques relying on strong-field ionization processes, including time-resolved holography and molecular imaging, we present a detailed classical trajectory-based analysis of our observations. The analysis leads to the explanation of the fine structure of the ridge and its non-dipole behavior upon rescattering while introducing restrictions on the ellipticity. These restrictions as well as the ionization and recollision phases provide additional observables to gain information on the timing of the ionization and recollision process and non-dipole properties of the ionization process.

Orientation sensors by defocused imaging of single gold nano-bipyramids

NASA Astrophysics Data System (ADS)

Zhang, Fanwei; Li, Qiang; Rao, Wenye; Hu, Hongjin; Gao, Ye; Wu, Lijun

2018-01-01

Optical probes for nanoscale orientation sensing have attracted much attention in the field of single-molecule detections. Noble metal especially Au nanoparticles (NPs) exhibit extraordinary plasmonic properties, great photostability, excellent biocompatibility and nontoxicity, and thereby could be alternative labels to conventional applied organic dyes or quantum dots. One type of the most interesting metallic NPs is Au nanorods (AuNRs). Its anisotropic emission accompanied with anisotropic shape is potentially applicable in orientation sensing. Recently, we resolved the 3D orientation of single AuNRs within one frame by deliberately introducing an aberration (slight shift of the dipole away from the focal plane) to the imaging system1 . This defocused imaging technique is based on the electron transition dipole approximation and the fact that the dipole radiation exhibits an angular anisotropy. Since the photoluminescence quantum yield (PLQY) can be enhanced by the "lightning rod effect" (at a sharp angled surface) and localized SPR modes, that of the single Au nano-bipyramid (AuNB) with more sharp tips or edges was found to be doubled comparing to AuNRs with a same effective size2. Here, with a 532 nm excitation, we find that the PL properties of individual AuNBs can be described by three perpendicularly-arranged dipoles (with different ratios). Their PL defocused images are bright, clear and exhibit obvious anisotropy. These properties suggest that AuNBs are excellent candidates for orientation sensing labels in single molecule detections.

Quasi-three-dimensional particle imaging with digital holography.

PubMed

Kemppinen, Osku; Heinson, Yuli; Berg, Matthew

2017-05-01

In this work, approximate three-dimensional structures of microparticles are generated with digital holography using an automated focus method. This is done by stacking a collection of silhouette-like images of a particle reconstructed from a single in-line hologram. The method enables estimation of the particle size in the longitudinal and transverse dimensions. Using the discrete dipole approximation, the method is tested computationally by simulating holograms for a variety of particles and attempting to reconstruct the known three-dimensional structure. It is found that poor longitudinal resolution strongly perturbs the reconstructed structure, yet the method does provide an approximate sense for the structure's longitudinal dimension. The method is then applied to laboratory measurements of holograms of single microparticles and their scattering patterns.

Population gratings in saturable optical fibers with randomly oriented rare-earth ions

NASA Astrophysics Data System (ADS)

Stepanov, S.; Martinez, L. M.; Hernandez, E. H.; Agruzov, P.; Shamray, A.

2015-07-01

Formation of the dynamic population gratings in optical fibers with randomly oriented rare-earth ions is analyzed with a special interest to the grating component for readout with the orthogonal light polarization. It is shown that as compared with a simple model case of the collinearly oriented dipole-like centers their random orientation leads to approximately 2-times growth of the effective saturation power P sat when it is estimated from the incident power dependence of the fiber absorption or from that of the fluorescence intensity. An optimal incident power, for which the maximum of the dynamic population grating amplitude for collinear light polarization is observed, also follows this change in P sat, while formation of the grating for orthogonal polarization needs essentially higher light power. The reduced anisotropy of the active centers, which is in charge of the experimentally observed weakening of the polarization hole burning (PHB) and of the fluorescence polarization, compensates in some way the effect of random ion orientation. The ratio between the maximum conventional (i.e. for the interacting waves collinear polarizations) two-wave mixing (TWM) amplitude and the initial not saturable fiber optical density proves to be, however, nearly the same as in the model case of collinearly oriented dipoles. The ratio between the PHB effect and the amplitude of the anisotropic grating, which is responsible for TWM of the orthogonally polarized waves, is also not influenced significantly by the reduced anisotropy of ions.

The interaction of flavonoid-lysozyme and the relationship between molecular structure of flavonoids and their binding activity to lysozyme.

PubMed

Yang, Ran; Yu, Lanlan; Zeng, Huajin; Liang, Ruiling; Chen, Xiaolan; Qu, Lingbo

2012-11-01

In this work, the interactions of twelve structurally different flavonoids with Lysozyme (Lys) were studied by fluorescence quenching method. The interaction mechanism and binding properties were investigated. It was found that the binding capacities of flavonoids to Lys were highly depend on the number and position of hydrogen, the kind and position of glycosyl. To explore the selectivity of the bindings of flavonoids with Lys, the structure descriptors of the flavonoids were calculated under QSAR software package of Cerius2, the quantitative relationship between the structures of flavonoids and their binding activities to Lys (QSAR) was performed through genetic function approximation (GFA) regression analysis. The QSAR regression equation was K(A) = 37850.460 + 1630.01Dipole +3038.330HD-171.795MR. (r = 0.858, r(CV)(2) = 0.444, F((11,3)) = 7.48), where K(A) is binding constants, Dipole, HD and MR was dipole moment, number of hydrogen-bond donor and molecular refractivity, respectively. The obtained results make us understand better how the molecular structures influencing their binding to protein which may open up new avenues for the design of the most suitable flavonoids derivatives with structure variants.

2-vertex Lorentzian spin foam amplitudes for dipole transitions

NASA Astrophysics Data System (ADS)

Sarno, Giorgio; Speziale, Simone; Stagno, Gabriele V.

2018-04-01

We compute transition amplitudes between two spin networks with dipole graphs, using the Lorentzian EPRL model with up to two (non-simplicial) vertices. We find power-law decreasing amplitudes in the large spin limit, decreasing faster as the complexity of the foam increases. There are no oscillations nor asymptotic Regge actions at the order considered, nonetheless the amplitudes still induce non-trivial correlations. Spin correlations between the two dipoles appear only when one internal face is present in the foam. We compute them within a mini-superspace description, finding positive correlations, decreasing in value with the Immirzi parameter. The paper also provides an explicit guide to computing Lorentzian amplitudes using the factorisation property of SL(2,C) Clebsch-Gordan coefficients in terms of SU(2) ones. We discuss some of the difficulties of non-simplicial foams, and provide a specific criterion to partially limit the proliferation of diagrams. We systematically compare the results with the simplified EPRLs model, much faster to evaluate, to learn evidence on when it provides reliable approximations of the full amplitudes. Finally, we comment on implications of our results for the physics of non-simplicial spin foams and their resummation.

Entangled plasmon generation in nonlinear spaser system under the action of external magnetic field

NASA Astrophysics Data System (ADS)

Gubin, M. Yu.; Shesterikov, A. V.; Karpov, S. N.; Prokhorov, A. V.

2018-02-01

The present paper theoretically investigates features of quantum dynamics for localized plasmons in three-particle or four-particle spaser systems consisting of metal nanoparticles and semiconductor quantum dots. In the framework of the mean field approximation, the conditions for the observation of stable stationary regimes for single-particle plasmons in spaser systems are revealed, and realization of these regimes is discussed. The strong dipole-dipole interaction between adjacent nanoparticles for the four-particle spaser system is investigated. We show that this interaction can lead to the decreasing of the autocorrelation function values for plasmons. The generation of entangled plasmons in a three-particle spaser system with nonlinear plasmon-exciton interaction is predicted. The use of an external magnetic field is proposed for control of the cross correlations between plasmons in the three-particle spaser system.

Theoretical level energies and transition data for 4p64d4, 4p64d34f and 4p54d5 configurations of W34+ ion

NASA Astrophysics Data System (ADS)

Karpuškienė, R.; Bogdanovich, P.; Kisielius, R.

2017-05-01

The ab initio quasirelativistic approach developed specifically for the calculation of spectral parameters of highly charged ions was used to derive transition data for the tungsten ion W34+. The configuration interaction method was applied to include electron correlation effects. The relativistic effects were taken into account in the Breit-Pauli approximation. The level energies, radiative lifetimes τ, Landé g-factors are determined for the ground configuration 4p64d4 and two excited configurations 4p64d34f and 4p54d5. The radiative transition wavelengths λ and emission transition probabilities A for the electric dipole, electric quadrupole, electric octupole, magnetic dipole, and magnetic quadrupole transitions among the levels of these configurations are produced.

Solar magnetic cycle

NASA Technical Reports Server (NTRS)

Harvey, Karen L.

1993-01-01

Using NSO/KP magnetograms, the pattern and rate of the emergence of magnetic flux and the development of the large-scale patterns of unipolar fields are considered in terms of the solar magnetic cycle. Magnetic flux emerges in active regions at an average rate of 2 x 10(exp 21) Mx/day, approximately 10 times the estimated rate in ephemeral regions. Observations are presented that demonstrate that the large-scale unipolar fields originate in active regions and activity nests. For cycle 21, the net contribution of ephemeral regions to the axial dipole moment of the Sun is positive, and is of opposite sign to that of active regions. Its amplitude is smaller by a factor of 6, assuming an average lifetime of ephemeral regions of 8 hours. Active regions larger than 4500 Mm(sup 2) are the primary contributor to the cycle variation of Sun's axial dipole moment.

Multipole induced splitting of metal-cage vibrations in crystalline endohedral D2d-M2@C84 dimetallofullerenes.

PubMed

Krause, M; Popov, V N; Inakuma, M; Tagmatarchis, N; Shinohara, H; Georgi, P; Dunsch, L; Kuzmany, H

2004-01-22

Metal-carbon cage vibrations of crystalline endohedral D2d-M2@C84 (M=Sc,Y,Dy) dimetallofullerenes were analyzed by temperature dependent Raman scattering and a dynamical force field model. Three groups of metal-carbon cage modes were found at energies of 35-200 cm(-1) and assigned to metal-cage stretching and deformation vibrations. They exhibit a textbook example for the splitting of molecular vibrations in a crystal field. Induced dipole-dipole and quadrupole-quadrupole interactions account quantitatively for the observed mode splitting. Based on the metal-cage vibrational structure it is demonstrated that D2d-Y2@C84 dimetallofullerene retains a monoclinic crystal structure up to 550 K and undergoes a transition from a disordered to an ordered orientational state at a temperature of approximately 150 K.

Structure of a protein G helix variant suggests the importance of helix propensity and helix dipole interactions in protein design.

PubMed Central

Strop, P.; Marinescu, A. M.; Mayo, S. L.

2000-01-01

Six helix surface positions of protein G (Gbeta1) were redesigned using a computational protein design algorithm, resulting in the five fold mutant Gbeta1m2. Gbeta1m2 is well folded with a circular dichroism spectrum nearly identical to that of Gbeta1, and a melting temperature of 91 degrees C, approximately 6 degrees C higher than that of Gbeta1. The crystal structure of Gbeta1m2 was solved to 2.0 A resolution by molecular replacement. The absence of hydrogen bond or salt bridge interactions between the designed residues in Gbeta1m2 suggests that the increased stability of Gbeta1m2 is due to increased helix propensity and more favorable helix dipole interactions. PMID:10933505

Dipole response of the odd-proton nucleus 205Tl up to the neutron-separation energy

NASA Astrophysics Data System (ADS)

Benouaret, N.; Beller, J.; Pai, H.; Pietralla, N.; Ponomarev, V. Yu; Romig, C.; Schnorrenberger, L.; Zweidinger, M.; Scheck, M.; Isaak, J.; Savran, D.; Sonnabend, K.; Raut, R.; Rusev, G.; Tonchev, A. P.; Tornow, W.; Weller, H. R.; Kelley, J. H.

2016-11-01

The low-lying electromagnetic dipole strength of the odd-proton nuclide 205Tl has been investigated up to the neutron separation energy exploiting the method of nuclear resonance fluorescence. In total, 61 levels of 205Tl have been identified. The measured strength distribution of 205Tl is discussed and compared to those of even-even and even-odd mass nuclei in the same mass region as well as to calculations that have been performed within the quasi-particle phonon model.

Response of trapped particles to a collapsing dipole moment.

NASA Technical Reports Server (NTRS)

Heckman, H. H.; Lindstrom, P. J.

1972-01-01

Particle motion in the secularly varying geomagnetic field is investigated in terms of a dipolar magnetic field with decreasing magnetic moment M. For dM/dt equal to the rate of decay of the earth's dipole component, we find there is drift in B-L space, resulting in an inward drift of particles accompanied with increased energy and unidirectional intensity. Secular variation of the geomagnetic field appears to be a dominant mechanism for radial drift in the inner radiation belt.

Analyzing intrinsic plasmonic chirality by tracking the interplay of electric and magnetic dipole modes.

PubMed

Hu, Li; Huang, Yingzhou; Pan, Lujun; Fang, Yurui

2017-09-11

Plasmonic chirality represents significant potential for novel nanooptical devices due to its association with strong chiroptical responses. Previous reports on plasmonic chirality mechanism mainly focus on phase retardation and coupling. In this paper, we propose a model similar to the chiral molecules for explaining the intrinsic plasmonic chirality mechanism of varies 3D chiral structures quantitatively based on the interplay and mixing of electric and magnetic dipole modes (directly from electromagnetic field numerical simulations), which forms mixed electric and magnetic polarizability.

The symmetry energy, neutron skin thickness and isovector dipole response of neutron-rich nuclei

NASA Astrophysics Data System (ADS)

Horvat, A.; Paar, N.

2015-04-01

The isotopic evolution of the relationship between the symmetry energy at saturation density of nuclear matter (J), neutron skin thickness (ΔR) and relevant observables related to isovector dipole excitations in neutron rich 116-136Sn isotopes has been investigated in the framework of relativistic nuclear energy density functional theory. The description employs a family of effective interactions with density dependent meson-nucleon couplings (DDME) spanning the range of values J = 30 - 38 MeV.

Computational Spectroscopy of Polycyclic Aromatic Hydrocarbons In Support of Laboratory Astrophysics

NASA Technical Reports Server (NTRS)

Tan, Xiaofeng; Salama, Farid

2006-01-01

Polycyclic aromatic hydrocarbons (PAHs) are strong candidates for the molecular carriers of the unidentified infrared bands (UIR) and the diffuse interstellar bands (DIBs). In order to test the PAH hypothesis, we have systematically measured the vibronic spectra of a number of jet-cooled neutral and ionized PAHs in the near ultraviolet (UV) to visible spectral ranges using the cavity ring-down spectroscopy. To support this experimental effort, we have carried out theoretical studies of the spectra obtained in our measurements. Ab initio and (time-dependent) density.functiona1 theory calculations are performed to obtain the geometries, energetics, vibrational frequencies, transition dipole moments, and normal coordinates of these PAH molecules. Franck-Condon (FC) calculations and/or vibronic calculations are then performed using the calculated normal coordinates and vibrational frequencies to simulate the vibronic spectra. It is found that vibronic interactions in these conjugated pi electron systems are often strong enough to cause significant deviations from the Born-Oppenheimer (BO) approximation. For vibronic transitions that are well described by the BO approximation, the vibronic band profiles are simulated by calculating the rotational structure of the vibronic transitions. Vibronic oscillator strength factors are calculated in the frame of the FC approximation from the electronic transition dipole moments and the FC factors. This computational effort together with our experimental measurements provides, for the first time, powerful tools for comparison with space-based data and, hence, a powerful approach to understand the spectroscopy of interstellar PAH analogs and the nature of the UIR and DIBs.

Dipole response of neutron-rich Sn isotopes

NASA Astrophysics Data System (ADS)

Klimkiewicz, A.; Adrich, P.; Boretzky, K.; Fallot, M.; Aumann, T.; Cortina-Gil, D.; Datta Pramanik, U.; Elze, Th. W.; Emling, H.; Geissel, H.; Hellstroem, M.; Jones, K. L.; Kratz, J. V.; Kulessa, R.; Leifels, Y.; Nociforo, C.; Palit, R.; Simon, H.; Surowka, G.; Sümmerer, K.; Typel, S.; Walus, W.

2007-05-01

The neutron-rich isotopes 129-133Sn were studied in a Coulomb excitation experiment at about 500 AMeV using the FRS-LAND setup at GSI. From the exclusive measurement of all projectile-like particles following the excitation and decay of the projectile in a high-Z target, the energy differential cross section can be extracted. At these beam energies dipole transitions are dominating, and within the semi-classical approach the Coulomb excitation cross sections can be transformed into photoabsorption cross sections. In contrast to stable Sn nuclei, a substantial fraction of dipole strength is observed at energies below the giant dipole resonance (GDR). For 130Sn and 132Sn this strength is located in a peak-like structure around 10 MeV excitation energy and exhibits a few percent of the Thomas-Reiche Kuhn (TRK) sum-rule strength. Several calculations predict the appearance of dipole strength at low excitation energies in neutron-rich nuclei. This low-lying strength is often referred to as pygmy dipole resonance (PDR) and, in a macroscopic picture, is discussed in terms of a collective oscillation of excess neutrons versus the core nucleons. Moreover, a sharp rise is observed at the neutron separation threshold around 5 MeV for the odd isotopes. A possible contribution of 'threshold strength', which can be described within the direct-breakup model is discussed. The results for the neutron-rich Sn isotopes are confronted with results on stable nuclei investigated in experiments using real photons.

Quantum mechanical/molecular mechanical/continuum style solvation model: second order Møller-Plesset perturbation theory.

PubMed

Thellamurege, Nandun M; Si, Dejun; Cui, Fengchao; Li, Hui

2014-05-07

A combined quantum mechanical/molecular mechanical/continuum (QM/MM/C) style second order Møller-Plesset perturbation theory (MP2) method that incorporates induced dipole polarizable force field and induced surface charge continuum solvation model is established. The Z-vector method is modified to include induced dipoles and induced surface charges to determine the MP2 response density matrix, which can be used to evaluate MP2 properties. In particular, analytic nuclear gradient is derived and implemented for this method. Using the Assisted Model Building with Energy Refinement induced dipole polarizable protein force field, the QM/MM/C style MP2 method is used to study the hydrogen bonding distances and strengths of the photoactive yellow protein chromopore in the wild type and the Glu46Gln mutant.

Observation of a novel stapler band in 75As

NASA Astrophysics Data System (ADS)

Li, C. G.; Chen, Q. B.; Zhang, S. Q.; Xu, C.; Hua, H.; Li, X. Q.; Wu, X. G.; Hu, S. P.; Meng, J.; Xu, F. R.; Liang, W. Y.; Li, Z. H.; Ye, Y. L.; Jiang, D. X.; Sun, J. J.; Han, R.; Niu, C. Y.; Chen, X. C.; Li, P. J.; Wang, C. G.; Wu, H. Y.; Li, G. S.; He, C. Y.; Zheng, Y.; Li, C. B.; Chen, Q. M.; Zhong, J.; Zhou, W. K.

2017-03-01

The heavy ion fusion-evaporation reaction study for the high-spin spectroscopy of 75As has been performed via the reaction channel 70Zn(9Be, 1p3n)75As at a beam energy of 42 MeV. The collective structure especially a dipole band in 75As is established for the first time. The properties of this dipole band are investigated in terms of the self-consistent tilted axis cranking covariant density functional theory. Based on the theoretical description and the examination of the angular momentum components, this dipole band can be interpreted as a novel stapler band, where the valence neutrons in (1g9/2) orbital rather than the collective core are responsible for the closing of the stapler of angular momentum.

All-electron and relativistic pseudopotential studies for the group 1 element polarizabilities from K to element 119.

PubMed

Lim, Ivan S; Schwerdtfeger, Peter; Metz, Bernhard; Stoll, Hermann

2005-03-08

Two-component and scalar relativistic energy-consistent pseudopotentials for the group 1 elements from K to element 119 are presented using nine electrons for the valence space definition. The accuracy of such an approximation is discussed for dipole polarizabilities and ionization potentials obtained at the coupled-cluster level as compared to experimental and all-electron Douglas-Kroll results.

Photoionization research on atomic radiation. 3: The ionization cross section of atomic nitrogen

NASA Technical Reports Server (NTRS)

Comes, F. J.; Elzer, A.

1982-01-01

The photoionization cross section of atomic nitrogen was measured between the ionization limit and 432 A. The experimental values are well fitted by those from a calculation of HENRY due to the dipole velocity approximation. A Rydberg series converging to the 5S-state of the ion is clearly identified from the ionization measurements and is shown to ionize.

Solvent-Induced Shift of Spectral Lines in Polar–Polarizable Solvents

DOE PAGES

Matyushov, Dmitry V.; Newton, Marshall D.

2017-03-09

Solvent-induced shift of optical transition lines is traditionally described by the Lippert- McRae equation given in terms of the Onsager theory for dipole solvation. It splits the overall shift into the equilibrium solvation by induced dipoles and the reaction field by the permanent dipoles in equilibrium with the chromophore in the ground state. Here we have reconsidered this classical problem from the perspective of microscopic solvation theories. A microscopic solvation functional is derived and continuum solvation is consistently introduced by taking the limit of zero wavevector in the reciprocal-space solvation susceptibility functions. We show that the phenomenological expression for themore » reaction field of permanent dipoles in the Lippert-McRae equation is not consistent with the microscopic theory. The main deficiency of the Lippert- McRae equation equation is the use of additivity of the response by permanent and induced dipoles of the liquid. An alternative closed-form equation for the spectral shift is derived. Its continuum limit allows a new, non-additive functionality for the solvent-induced shift in terms of the high-frequency and static dielectric constants. Finally, the main qualitative outcome of the theory is a significantly weaker dependence of the spectral shift on the polarizability of the solvent than predicted by the Lippert-McRae formula.« less

Solvent-Induced Shift of Spectral Lines in Polar-Polarizable Solvents.

PubMed

Matyushov, Dmitry V; Newton, Marshall D

2017-03-23

Solvent-induced shift of optical transition lines is traditionally described by the Lippert-McRae equation given in terms of the Onsager theory for dipole solvation. It splits the overall shift into the equilibrium solvation by induced dipoles and the reaction field by the permanent dipoles in equilibrium with the chromophore in the ground state. We have reconsidered this classical problem from the perspective of microscopic solvation theories. A microscopic solvation functional is derived, and continuum solvation is consistently introduced by taking the limit of zero wavevector in the reciprocal-space solvation susceptibility functions. We show that the phenomenological expression for the reaction field of permanent dipoles in the Lippert-McRae equation is not consistent with the microscopic theory. The main deficiency of the Lippert-McRae equation is the use of additivity of the response by permanent and induced dipoles of the liquid. An alternative closed-form equation for the spectral shift is derived. Its continuum limit allows a new, nonadditive functionality for the solvent-induced shift in terms of the high-frequency and static dielectric constants. The main qualitative outcome of the theory is a significantly weaker dependence of the spectral shift on the polarizability of the solvent than predicted by the Lippert-McRae formula.

Forward modeling to investigate inversion artifacts resulting from time-lapse electrical resistivity tomography during rainfall simulations

NASA Astrophysics Data System (ADS)

Carey, Austin M.; Paige, Ginger B.; Carr, Bradley J.; Dogan, Mine

2017-10-01

Time-lapse electrical resistivity tomography (ERT) is commonly used as a minimally invasive tool to study infiltration processes. In 2014, we conducted field studies coupling variable intensity rainfall simulation with high-resolution ERT to study the real-time partitioning of rainfall into surface and subsurface response. The significant contrast in resistivity in the subsurface from large changes in subsurface moisture resulted in artifacts during the inversion process of the time-lapse ERT data collected using a dipole-dipole electrode array. These artifacts, which are not representative of real subsurface moisture dynamics, have been shown to arise during time-lapse inversion of ERT data and may be subject to misinterpretation. Forward modeling of the infiltration process post field experiments using a two-layer system (saprolite overlain by a soil layer) was used to generate synthetic datasets. The synthetic data were used to investigate the influence of both changes in volumetric moisture content and electrode configuration on the development of the artifacts identified in the field datasets. For the dipole-dipole array, we found that a decrease in the resistivity of the bottom layer by 67% resulted in a 50% reduction in artifact development. Artifacts for the seven additional array configurations tested, ranged from a 19% increase in artifact development (using an extended dipole-dipole array) to as much as a 96% decrease in artifact development (using a wenner-alpha array), compared to that of the dipole-dipole array. Moreover, these arrays varied in their ability to accurately delineate the infiltration front. Model results showed that the modified pole-dipole array was able to accurately image the infiltration zone and presented fewer artifacts for our experiments. In this study, we identify an optimal array type for imaging rainfall-infiltration dynamics that reduces artifacts. The influence of moisture contrast between the infiltrating water and the bulk subsurface material was characterized and shown to be a major factor in contributing to artifact development. Through forward modeling, this study highlights the importance of considering array type and subsurface moisture conditions when using time-lapse resistivity to obtain reliable estimates of vadose zone flow processes during rainfall-infiltration events.

Technical Reports - FY16 Q1 - October-December 2015

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

Lordi, Vincenzo; Rubenstein, Brenda M.; Ray, Keith G.

2016-01-20

Recent experiments have demonstrated that the frequency dependence of motional heating rates in ion traps can vary dramatically with temperature.1-6 More specifically, it has been shown that, at temperatures below roughly 70 K, heating rates are substantially lower than those observed at temperatures above 70 K.1,2 These observations, combined with experiments that show that ion bombardment may also reduce heating rates,4,5 suggest that one potential source of heating may be the presence of unwanted adatoms on trap surfaces. Based upon this evidence, this past quarter, we have used our previously detailed microscopic model of anomalous heating to study which adatomsmore » may be responsible for the observed temperature-dependent scaling of motional heating rates with frequency. We have also examined the validity of one of the key assumptions in our model - that surface adatom dipoles can be accurately obtained from a variational ansatz - by using more direct DFT calculations of the dipole moments. Our current results suggest that the adatoms potentially responsible for the observed motional heating rates should bind weakly to the electrode surface and likely have a mass that exceeds that of Ne. Preliminary DFT calculations suggest that an analytical adatom dipole model,9 previously used in the ion trap noise literature7 to obtain the dipole as a function of adatom-surface distance, may be insufficiently accurate. Therefore, we are working toward obtaining a tabulation of the distance-dependent dipole for several adsorbates using first principles calculations for more accurate input to the heating model. The accurate calculation of the adatom dipole is important because its fluctuation is what couples to and heats the trapped ion qubit. Future work will focus on calculating the frequency spectra of a variety of hydrocarbons, which should have the binding characteristics identified below as necessary for reproducing experimental results. Upcoming efforts will moreover be directed toward deriving an improved microscopic model of heating which will enable direct comparisons of heating rates with measured ion-surface distances and will more accurately account for experimental parameters such as the trapping frequency, ion-electrode distance, and RF power applied to the electrodes.« less

Planck 2013 results. V. LFI calibration

NASA Astrophysics Data System (ADS)

Planck Collaboration; Aghanim, N.; Armitage-Caplan, C.; Arnaud, M.; Ashdown, M.; Atrio-Barandela, F.; Aumont, J.; Baccigalupi, C.; Banday, A. J.; Barreiro, R. B.; Battaner, E.; Benabed, K.; Benoît, A.; Benoit-Lévy, A.; Bernard, J.-P.; Bersanelli, M.; Bielewicz, P.; Bobin, J.; Bock, J. J.; Bonaldi, A.; Bonavera, L.; Bond, J. R.; Borrill, J.; Bouchet, F. R.; Bridges, M.; Bucher, M.; Burigana, C.; Butler, R. C.; Cappellini, B.; Cardoso, J.-F.; Catalano, A.; Chamballu, A.; Chen, X.; Chiang, L.-Y.; Christensen, P. R.; Church, S.; Colombi, S.; Colombo, L. P. L.; Crill, B. P.; Curto, A.; Cuttaia, F.; Danese, L.; Davies, R. D.; Davis, R. J.; de Bernardis, P.; de Rosa, A.; de Zotti, G.; Delabrouille, J.; Dickinson, C.; Diego, J. M.; Dole, H.; Donzelli, S.; Doré, O.; Douspis, M.; Dupac, X.; Efstathiou, G.; Enßlin, T. A.; Eriksen, H. K.; Finelli, F.; Forni, O.; Frailis, M.; Franceschi, E.; Gaier, T. C.; Galeotta, S.; Ganga, K.; Giard, M.; Giardino, G.; Giraud-Héraud, Y.; Gjerløw, E.; González-Nuevo, J.; Górski, K. M.; Gratton, S.; Gregorio, A.; Gruppuso, A.; Hansen, F. K.; Hanson, D.; Harrison, D.; Henrot-Versillé, S.; Hernández-Monteagudo, C.; Herranz, D.; Hildebrandt, S. R.; Hivon, E.; Hobson, M.; Holmes, W. A.; Hornstrup, A.; Hovest, W.; Huffenberger, K. M.; Jaffe, A. H.; Jaffe, T. R.; Jewell, J.; Jones, W. C.; Juvela, M.; Kangaslahti, P.; Keihänen, E.; Keskitalo, R.; Kisner, T. S.; Knoche, J.; Knox, L.; Kunz, M.; Kurki-Suonio, H.; Lagache, G.; Lähteenmäki, A.; Lamarre, J.-M.; Lasenby, A.; Laureijs, R. J.; Lawrence, C. R.; Leach, S.; Leahy, J. P.; Leonardi, R.; Lesgourgues, J.; Liguori, M.; Lilje, P. B.; Linden-Vørnle, M.; López-Caniego, M.; Lubin, P. M.; Macías-Pérez, J. F.; Maino, D.; Mandolesi, N.; Maris, M.; Marshall, D. J.; Martin, P. G.; Martínez-González, E.; Masi, S.; Massardi, M.; Matarrese, S.; Matthai, F.; Mazzotta, P.; Meinhold, P. R.; Melchiorri, A.; Mendes, L.; Mennella, A.; Migliaccio, M.; Mitra, S.; Moneti, A.; Montier, L.; Morgante, G.; Mortlock, D.; Moss, A.; Munshi, D.; Naselsky, P.; Natoli, P.; Netterfield, C. B.; Nørgaard-Nielsen, H. U.; Novikov, D.; Novikov, I.; O'Dwyer, I. J.; Osborne, S.; Paci, F.; Pagano, L.; Paladini, R.; Paoletti, D.; Partridge, B.; Pasian, F.; Patanchon, G.; Pearson, D.; Peel, M.; Perdereau, O.; Perotto, L.; Perrotta, F.; Pierpaoli, E.; Pietrobon, D.; Plaszczynski, S.; Pointecouteau, E.; Polenta, G.; Ponthieu, N.; Popa, L.; Poutanen, T.; Pratt, G. W.; Prézeau, G.; Prunet, S.; Puget, J.-L.; Rachen, J. P.; Rebolo, R.; Reinecke, M.; Remazeilles, M.; Ricciardi, S.; Riller, T.; Rocha, G.; Rosset, C.; Rossetti, M.; Roudier, G.; Rubiño-Martín, J. A.; Rusholme, B.; Sandri, M.; Santos, D.; Scott, D.; Seiffert, M. D.; Shellard, E. P. S.; Spencer, L. D.; Starck, J.-L.; Stolyarov, V.; Stompor, R.; Sureau, F.; Sutton, D.; Suur-Uski, A.-S.; Sygnet, J.-F.; Tauber, J. A.; Tavagnacco, D.; Terenzi, L.; Toffolatti, L.; Tomasi, M.; Tristram, M.; Tucci, M.; Tuovinen, J.; Türler, M.; Umana, G.; Valenziano, L.; Valiviita, J.; Van Tent, B.; Varis, J.; Vielva, P.; Villa, F.; Vittorio, N.; Wade, L. A.; Wandelt, B. D.; Watson, R.; Wilkinson, A.; Yvon, D.; Zacchei, A.; Zonca, A.

2014-11-01

We discuss the methods employed to photometrically calibrate the data acquired by the Low Frequency Instrument on Planck. Our calibration is based on a combination of the orbital dipole plus the solar dipole, caused respectively by the motion of the Planck spacecraft with respect to the Sun and by motion of the solar system with respect to the cosmic microwave background (CMB) rest frame. The latter provides a signal of a few mK with the same spectrum as the CMB anisotropies and is visible throughout the mission. In this data releasewe rely on the characterization of the solar dipole as measured by WMAP. We also present preliminary results (at 44 GHz only) on the study of the Orbital Dipole, which agree with the WMAP value of the solar system speed within our uncertainties. We compute the calibration constant for each radiometer roughly once per hour, in order to keep track of changes in the detectors' gain. Since non-idealities in the optical response of the beams proved to be important, we implemented a fast convolution algorithm which considers the full beam response in estimating the signal generated by the dipole. Moreover, in order to further reduce the impact of residual systematics due to sidelobes, we estimated time variations in the calibration constant of the 30 GHz radiometers (the ones with the largest sidelobes) using the signal of an internal reference load at 4 K instead of the CMB dipole. We have estimated the accuracy of the LFI calibration following two strategies: (1) we have run a set of simulations to assess the impact of statistical errors and systematic effects in the instrument and in the calibration procedure; and (2) we have performed a number of internal consistency checks on the data and on the brightness temperature of Jupiter. Errors in the calibration of this Planck/LFI data release are expected to be about 0.6% at 44 and 70 GHz, and 0.8% at 30 GHz. Both these preliminary results at low and high ℓ are consistent with WMAP results within uncertainties and comparison of power spectra indicates good consistency in the absolute calibration with HFI (0.3%) and a 1.4σ discrepancy with WMAP (0.9%).

Mirror-image-induced magnetic modes.

PubMed

Xifré-Pérez, Elisabet; Shi, Lei; Tuzer, Umut; Fenollosa, Roberto; Ramiro-Manzano, Fernando; Quidant, Romain; Meseguer, Francisco

2013-01-22

Reflection in a mirror changes the handedness of the real world, and right-handed objects turn left-handed and vice versa (M. Gardner, The Ambidextrous Universe, Penguin Books, 1964). Also, we learn from electromagnetism textbooks that a flat metallic mirror transforms an electric charge into a virtual opposite charge. Consequently, the mirror image of a magnet is another parallel virtual magnet as the mirror image changes both the charge sign and the curl handedness. Here we report the dramatic modification in the optical response of a silicon nanocavity induced by the interaction with its image through a flat metallic mirror. The system of real and virtual dipoles can be interpreted as an effective magnetic dipole responsible for a strong enhancement of the cavity scattering cross section.

Liquid structure of dibutyl sulfoxide

DOE PAGES

Lo Celso, Fabrizio; Aoun, Bachir; Triolo, Alessandro; ...

2016-05-16

We present experimental (x-ray diffraction) data on the structure of liquid dibutyl sulfoxide at 320 K and rationalize them by means of Molecular Dynamics simulations. Not unexpectedly, DBSO bearing a strong dipolar moiety and two medium length, apolar, butyl chains, this compound turns out to be characterised by a distinct degree of polar-vs-apolar structural differentiation at the nm spatial scale that is fingerprinted in a low Q peak in its x-ray diffraction pattern. Similarly to, but to a larger extent than its shorter chain family members (such as DMSO), DBSO is also characterised by an enhanced dipole-dipole correlation that ismore » responsible for the moderate Kirkwood correlation factor as well as for the self-association detected in this compound. In conclusion, we show however that the supposedly relevant hydrogen bonding correlations between oxygen and butyl chain hydrogens are of limited extent and only in the case of α-hydrogens appreciable indication of the existence of such an interaction is found, but it turns out to be a mere consequence of the strong dipole-dipole correlation.« less

Temporal evolution of near-surface chlorophyll over cyclonic eddy lifecycles in the southeastern Pacific

NASA Astrophysics Data System (ADS)

Huang, Jie; Xu, Fanghua; Zhou, Kuanbo; Xiu, Peng; Lin, Yanluan

2017-08-01

Temporal evolution of near-surface chlorophyll (CHL) associated with mesoscale eddies over entire eddy lifespan is complicated. Based on satellite measurements and a reanalysis data set, we identify and quantify major temporal and spatial CHL responses in cyclonic eddies in the southeastern Pacific, and explore the associated mechanisms. Only few temporal CHL variations can be directly linked to the four primary mechanisms: "eddy pumping," "eddy trapping," "eddy stirring," and "eddy-induced Ekman pumping." About 80% of the temporal CHL variations are too complex to be explained by a single mechanism. Five characteristic CHL responses, including classic dipoles (CD), positive-dominant dipoles (PD), negative-dominant dipoles (ND), positive monopoles (PM), and negative monopoles (NM) are identified using the self-organizing map (SOM). CD, a dominant response induced primarily by "eddy stirring," has a continued increasing of frequency of occurrence with time, although its contribution to the total CHL variability remains low. As the secondary prominent response, NM has two peaks of frequency of occurrence at eddy formation and maturation stages, mainly accounted by "eddy trapping" after eddy breakup and "eddy-induced Ekman pumping," respectively. The sum of frequency of occurrence of PD and PM are comparable to that of NM. The initial positive CHL at eddy formation stage is associated with "eddy trapping." The significant positive CHL increase from the eddy intensification to early decay stage is mainly attributed to "eddy pumping." Although the frequency of occurrence of ND is the smallest, its contribution to negative CHL anomalies is unnegligible.

An analytic solution for numerical modeling validation in electromagnetics: the resistive sphere

NASA Astrophysics Data System (ADS)

Swidinsky, Andrei; Liu, Lifei

2017-11-01

We derive the electromagnetic response of a resistive sphere to an electric dipole source buried in a conductive whole space. The solution consists of an infinite series of spherical Bessel functions and associated Legendre polynomials, and follows the well-studied problem of a conductive sphere buried in a resistive whole space in the presence of a magnetic dipole. Our result is particularly useful for controlled-source electromagnetic problems using a grounded electric dipole transmitter and can be used to check numerical methods of calculating the response of resistive targets (such as finite difference, finite volume, finite element and integral equation). While we elect to focus on the resistive sphere in our examples, the expressions in this paper are completely general and allow for arbitrary source frequency, sphere radius, transmitter position, receiver position and sphere/host conductivity contrast so that conductive target responses can also be checked. Commonly used mesh validation techniques consist of comparisons against other numerical codes, but such solutions may not always be reliable or readily available. Alternatively, the response of simple 1-D models can be tested against well-known whole space, half-space and layered earth solutions, but such an approach is inadequate for validating models with curved surfaces. We demonstrate that our theoretical results can be used as a complementary validation tool by comparing analytic electric fields to those calculated through a finite-element analysis; the software implementation of this infinite series solution is made available for direct and immediate application.

Relative populations of excited levels within the ground configuration of Si-like Cu, Zn, Ge and Se ions

NASA Technical Reports Server (NTRS)

Datla, R. U.; Roberts, J. R.; Bhatia, A. K.

1991-01-01

Populations of 3p2 1D2, 3P1, 3P2 levels in Si-like Cu, Zn, Ge, and Se ions have been deduced from the measurements of absolute intensities of magnetic dipole transitions within the 3s2 3p2 ground configuration. The measured population ratios are compared with theoretical calculations based on the distorted-wave approximation for the electron collisions and a semiclassical approximation for the proton collisions. The observed deviation from the statistical distribution for the excited-level populations within the ground configuration along the silicon isoelectronic sequence is in agreement with theoretical prediction.

Study of top quark dipole interactions in t t \\xAF production associated with two heavy gauge bosons at the LHC

NASA Astrophysics Data System (ADS)

Etesami, Seyed Mohsen; Khatibi, Sara; Mohammadi Najafabadi, Mojtaba

2018-04-01

In this paper, we investigate the prospects of measuring the strong and weak dipole moments of the top quark at the Large Hadron Collider (LHC). Measurements of these couplings provide an excellent opportunity to probe new physics interactions as they have quite small magnitudes in the standard model. Our analyses are performed using the production cross sections of t t ¯W W and t t ¯Z Z processes in the same sign dilepton and four-lepton final states, respectively. The sensitivities to strong and weak top quark dipole interactions at the 95% confidence level for various integrated luminosity scenarios are derived and compared with other studies. To estimate the constraints, the main source of backgrounds and a realistic simulation of the detector response are considered.

Resonant scattering from a two-dimensional honeycomb PT dipole structure

NASA Astrophysics Data System (ADS)

Markoš, P.; Kuzmiak, V.

2018-05-01

We studied numerically the electromagnetic response of the finite periodic structure consisting of the PT dipoles represented by two infinitely long, parallel cylinders with the opposite sign of the imaginary part of a refractive index, which are centered at the positions of a two-dimensional honeycomb lattice. We observed that the total scattered energy reveals a series of sharp resonances at which the energy increases by two orders of magnitude and an incident wave is scattered only in a few directions given by spatial symmetry of the periodic structure. We explain this behavior by analysis of the complex frequency spectra associated with an infinite honeycomb array of the PT dipoles and identify the lowest resonance with the broken PT -symmetry mode formed by a doubly degenerate pair with complex conjugate eigenfrequencies corresponding to the K point of the reciprocal lattice.

Engineering electric and magnetic dipole coupling in arrays of dielectric nanoparticles

NASA Astrophysics Data System (ADS)

Li, Jiaqi; Verellen, Niels; Van Dorpe, Pol

2018-02-01

Dielectric nanoparticles with both strong electric and magnetic dipole (ED and MD) resonances offer unique opportunities for efficient manipulation of light-matter interactions. Here, based on numerical simulations, we show far-field diffractive coupling of the ED and MD modes in a periodic rectangular array. By using unequal periodicities in the orthogonal directions, each dipole mode is separately coupled and strongly tuned. With this method, the electric and magnetic response of the dielectric nanoparticles can be deliberately engineered to accomplish various optical functionalities. Remarkably, an ultra-sharp MD resonance with sub-10 nm linewidth is achieved with a large enhancement factor for the magnetic field intensity on the order of ˜103. Our results will find useful applications for the detection of chemical and biological molecules as well as the design of novel photonic metadevices.

Quantum mechanical/molecular mechanical/continuum style solvation model: Second order Møller-Plesset perturbation theory

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

Thellamurege, Nandun M.; Si, Dejun; Cui, Fengchao

A combined quantum mechanical/molecular mechanical/continuum (QM/MM/C) style second order Møller-Plesset perturbation theory (MP2) method that incorporates induced dipole polarizable force field and induced surface charge continuum solvation model is established. The Z-vector method is modified to include induced dipoles and induced surface charges to determine the MP2 response density matrix, which can be used to evaluate MP2 properties. In particular, analytic nuclear gradient is derived and implemented for this method. Using the Assisted Model Building with Energy Refinement induced dipole polarizable protein force field, the QM/MM/C style MP2 method is used to study the hydrogen bonding distances and strengths ofmore » the photoactive yellow protein chromopore in the wild type and the Glu46Gln mutant.« less

Polarizabilities of highly ionized atoms

NASA Technical Reports Server (NTRS)

Kastner, S. O.; Wolf, M. L.

1979-01-01

An extrapolation method based on a screening approximation, applied to available initial values of polarizability for low stages of ionization, is used to obtain dipole and quadrupole polarizabilities for more highly ionized members of many isoelectronic sequences. It is suggested that the derived screening constants x sub L and limiting ratios F sub L may have significant physical meaning, especially the latter which may have an interpretation in terms of hydrogenic polarizabilities.

Man Portable Vector EMI Sensor for Full UXO Characterization

DTIC Science & Technology

2012-05-01

with project management and coordination. Drs. Laurens Beran, Leonard Pasion , and Stephen Billings advised on technical aspects and Dr. Gregory Schultz...approximated as a point dipole (e.g., Bell et al., 2001; Pasion and Oldenburg, 2001; Gasperikova et al., 2009). The process of estimating the target...39, 1286–1293. Bell, T. 2005. Geo-location Requirements for UXO Discrimination. SERDP Geo-location Workshop. Billings, S., L. Pasion , N. Lhomme

Experimental and theoretical study of light scattering by individual mature red blood cells by use of scanning flow cytometry and a discrete dipole approximation.

PubMed

Yurkin, Maxim A; Semyanov, Konstantin A; Tarasov, Peter A; Chernyshev, Andrei V; Hoekstra, Alfons G; Maltsev, Valeri P

2005-09-01

Elastic light scattering by mature red blood cells (RBCs) was theoretically and experimentally analyzed by use of the discrete dipole approximation (DDA) and scanning flow cytometry (SFC), respectively. SFC permits measurement of the angular dependence of the light-scattering intensity (indicatrix) of single particles. A mature RBC is modeled as a biconcave disk in DDA simulations of light scattering. We have studied the effect of RBC orientation related to the direction of the light incident upon the indicatrix. Numerical calculations of indicatrices for several axis ratios and volumes of RBC have been carried out. Comparison of the simulated indicatrices and indicatrices measured by SFC showed good agreement, validating the biconcave disk model for a mature RBC. We simulated the light-scattering output signals from the SFC with the DDA for RBCs modeled as a disk-sphere and as an oblate spheroid. The biconcave disk, the disk-sphere, and the oblate spheroid models have been compared for two orientations, i.e., face-on and rim-on incidence, relative to the direction of the incident beam. Only the oblate spheroid model for rim-on incidence gives results similar to those of the rigorous biconcave disk model.

Jahn-Teller transition in TiF3 investigated using density-functional theory

NASA Astrophysics Data System (ADS)

Perebeinos, Vasili; Vogt, Tom

2004-03-01

We use first-principles density-functional theory to calculate the electronic and magnetic properties of TiF3 using the full-potential-linearized augmented-plane-wave method. The local density approximation (LDA) predicts a fully saturated ferromagnetic metal and finds degenerate energy minima for high- and low-symmetry structures. The experimentally observed Jahn-Teller phase transition at Tc=370 K cannot be driven by the electron-phonon interaction alone, which is usually described accurately by the LDA. Electron correlations beyond the LDA are essential to lift the degeneracy of the singly occupied Ti t2g orbital. Although the on-site Coulomb correlations are important, the direction of the t2g-level splitting is determined by dipole-dipole interactions. The LDA+U functional predicts an aniferromagnetic insulator with an orbitally ordered ground state. The input parameters U=8.1 eV and J=0.9 eV for the Ti 3d orbital were found by varying the total charge on the TiF2-6 ion using the molecular NRLMOL code. We estimate the Heisenberg exchange constant for spin 1/2 on a cubic lattice to be approximately 24 K. The symmetry lowering energy in LDA+U is about 900 K per TiF3 formula unit.

Expansions for infinite or finite plane circular time-reversal mirrors and acoustic curtains for wave-field-synthesis.

PubMed

Mellow, Tim; Kärkkäinen, Leo

2014-03-01

An acoustic curtain is an array of microphones used for recording sound which is subsequently reproduced through an array of loudspeakers in which each loudspeaker reproduces the signal from its corresponding microphone. Here the sound originates from a point source on the axis of symmetry of the circular array. The Kirchhoff-Helmholtz integral for a plane circular curtain is solved analytically as fast-converging expansions, assuming an ideal continuous array, to speed up computations and provide insight. By reversing the time sequence of the recording (or reversing the direction of propagation of the incident wave so that the point source becomes an "ideal" point sink), the curtain becomes a time reversal mirror and the analytical solution for this is given simultaneously. In the case of an infinite planar array, it is demonstrated that either a monopole or dipole curtain will reproduce the diverging sound field of the point source on the far side. However, although the real part of the sound field of the infinite time-reversal mirror is reproduced, the imaginary part is an approximation due to the missing singularity. It is shown that the approximation may be improved by using the appropriate combination of monopole and dipole sources in the mirror.

Concentration dependence of the wings of a dipole-broadened magnetic resonance line in magnetically diluted lattices

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

Zobov, V. E., E-mail: rsa@iph.krasn.ru; Kucherov, M. M.

2017-01-15

The singularities of the time autocorrelation functions (ACFs) of magnetically diluted spin systems with dipole–dipole interaction (DDI), which determine the high-frequency asymptotics of autocorrelation functions and the wings of a magnetic resonance line, are studied. Using the self-consistent fluctuating local field approximation, nonlinear equations are derived for autocorrelation functions averaged over the independent random arrangement of spins (magnetic atoms) in a diamagnetic lattice with different spin concentrations. The equations take into account the specificity of the dipole–dipole interaction. First, due to its axial symmetry in a strong static magnetic field, the autocorrelation functions of longitudinal and transverse spin components aremore » described by different equations. Second, the long-range type of the dipole–dipole interaction is taken into account by separating contributions into the local field from distant and near spins. The recurrent equations are obtained for the expansion coefficients of autocorrelation functions in power series in time. From them, the numerical value of the coordinate of the nearest singularity of the autocorrelation function is found on the imaginary time axis, which is equal to the radius of convergence of these expansions. It is shown that in the strong dilution case, the logarithmic concentration dependence of the coordinate of the singularity is observed, which is caused by the presence of a cluster of near spins whose fraction is small but contribution to the modulation frequency is large. As an example a silicon crystal with different {sup 29}Si concentrations in magnetic fields directed along three crystallographic axes is considered.« less

Magnetic fields at uranus.

PubMed

Ness, N F; Acuña, M H; Behannon, K W; Burlaga, L F; Connerney, J E; Lepping, R P; Neubauer, F M

1986-07-04

The magnetic field experiment on the Voyager 2 spacecraft revealed a strong planetary magnetic field of Uranus and an associated magnetosphere and fully developed bipolar masnetic tail. The detached bow shock wave in the solar wind supersonic flow was observed upstream at 23.7 Uranus radii (1 R(U) = 25,600 km) and the magnetopause boundary at 18.0 R(U), near the planet-sun line. A miaximum magnetic field of 413 nanotesla was observed at 4.19 R(U ), just before closest approach. Initial analyses reveal that the planetary magnetic field is well represented by that of a dipole offset from the center of the planet by 0.3 R(U). The angle between Uranus' angular momentum vector and the dipole moment vector has the surprisingly large value of 60 degrees. Thus, in an astrophysical context, the field of Uranus may be described as that of an oblique rotator. The dipole moment of 0.23 gauss R(3)(U), combined with the large spatial offset, leads to minimum and maximum magnetic fields on the surface of the planet of approximately 0.1 and 1.1 gauss, respectively. The rotation period of the magnetic field and hence that of the interior of the planet is estimated to be 17.29+/- 0.10 hours; the magnetotail rotates about the planet-sun line with the same period. Thelarge offset and tilt lead to auroral zones far from the planetary rotation axis poles. The rings and the moons are embedded deep within the magnetosphere, and, because of the large dipole tilt, they will have a profound and diurnally varying influence as absorbers of the trapped radiation belt particles.

Electrostatics of proteins in dielectric solvent continua. II. First applications in molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Stork, Martina; Tavan, Paul

2007-04-01

In the preceding paper by Stork and Tavan, [J. Chem. Phys. 126, 165105 (2007)], the authors have reformulated an electrostatic theory which treats proteins surrounded by dielectric solvent continua and approximately solves the associated Poisson equation [B. Egwolf and P. Tavan, J. Chem. Phys. 118, 2039 (2003)]. The resulting solution comprises analytical expressions for the electrostatic reaction field (RF) and potential, which are generated within the protein by the polarization of the surrounding continuum. Here the field and potential are represented in terms of Gaussian RF dipole densities localized at the protein atoms. Quite like in a polarizable force field, also the RF dipole at a given protein atom is induced by the partial charges and RF dipoles at the other atoms. Based on the reformulated theory, the authors have suggested expressions for the RF forces, which obey Newton's third law. Previous continuum approaches, which were also built on solutions of the Poisson equation, used to violate the reactio principle required by this law, and thus were inapplicable to molecular dynamics (MD) simulations. In this paper, the authors suggest a set of techniques by which one can surmount the few remaining hurdles still hampering the application of the theory to MD simulations of soluble proteins and peptides. These techniques comprise the treatment of the RF dipoles within an extended Lagrangian approach and the optimization of the atomic RF polarizabilities. Using the well-studied conformational dynamics of alanine dipeptide as the simplest example, the authors demonstrate the remarkable accuracy and efficiency of the resulting RF-MD approach.

Distance measurements in Au nanoparticles functionalized with nitroxide radicals and Gd(3+)-DTPA chelate complexes.

PubMed

Yulikov, Maxim; Lueders, Petra; Warsi, Muhammad Farooq; Chechik, Victor; Jeschke, Gunnar

2012-08-14

Nanosized gold particles were functionalised with two types of paramagnetic surface tags, one having a nitroxide radical and the other one carrying a DTPA complex loaded with Gd(3+). Selective measurements of nitroxide-nitroxide, Gd(3+)-nitroxide and Gd(3+)-Gd(3+) distances were performed on this system and information on the distance distribution in the three types of spin pairs was obtained. A numerical analysis of the dipolar frequency distributions is presented for Gd(3+) centres with moderate magnitudes of zero-field splitting, in the range of detection frequencies and resonance fields where the high-field approximation is only roughly valid. The dipolar frequency analysis confirms the applicability of DEER for distance measurements in such complexes and gives an estimate for the magnitudes of possible systematic errors due to the non-ideality of the measurement of the dipole-dipole interaction.

Deformation dependence of the isovector giant dipole resonance: The neodymium isotopic chain revisited

NASA Astrophysics Data System (ADS)

Donaldson, L. M.; Bertulani, C. A.; Carter, J.; Nesterenko, V. O.; von Neumann-Cosel, P.; Neveling, R.; Ponomarev, V. Yu.; Reinhard, P.-G.; Usman, I. T.; Adsley, P.; Brummer, J. W.; Buthelezi, E. Z.; Cooper, G. R. J.; Fearick, R. W.; Förtsch, S. V.; Fujita, H.; Fujita, Y.; Jingo, M.; Kleinig, W.; Kureba, C. O.; Kvasil, J.; Latif, M.; Li, K. C. W.; Mira, J. P.; Nemulodi, F.; Papka, P.; Pellegri, L.; Pietralla, N.; Richter, A.; Sideras-Haddad, E.; Smit, F. D.; Steyn, G. F.; Swartz, J. A.; Tamii, A.

2018-01-01

Proton inelastic scattering experiments at energy Ep = 200 MeV and a spectrometer scattering angle of 0° were performed on 144,146,148,150Nd and 152Sm exciting the IsoVector Giant Dipole Resonance (IVGDR). Comparison with results from photo-absorption experiments reveals a shift of resonance maxima towards higher energies for vibrational and transitional nuclei. The extracted photo-absorption cross sections in the most deformed nuclei, 150Nd and 152Sm, exhibit a pronounced asymmetry rather than a distinct double-hump structure expected as a signature of K-splitting. This behaviour may be related to the proximity of these nuclei to the critical point of the phase shape transition from vibrators to rotors with a soft quadrupole deformation potential. Self-consistent random-phase approximation (RPA) calculations using the SLy6 Skyrme force provide a relevant description of the IVGDR shapes deduced from the present data.

Thermally activated phase slips of one-dimensional Bose gases in shallow optical lattices

NASA Astrophysics Data System (ADS)

Kunimi, Masaya; Danshita, Ippei

2017-03-01

We study the decay of superflow via thermally activated phase slips in one-dimensional Bose gases in a shallow optical lattice. By using the Kramers formula, we numerically calculate the nucleation rate of a thermally activated phase slip for various values of the filling factor and flow velocity in the absence of a harmonic trapping potential. Within the local density approximation, we derive a formula connecting the phase-slip nucleation rate with the damping rate of a dipole oscillation of the Bose gas in the presence of a harmonic trap. We use the derived formula to directly compare our theory with the recent experiment done by the LENS group [L. Tanzi et al., Sci. Rep. 6, 25965 (2016), 10.1038/srep25965]. From the comparison, the observed damping of dipole oscillations in a weakly correlated and small velocity regime is attributed dominantly to thermally activated phase slips rather than quantum phase slips.

Line Lists for LiF and LiCl in the X^{1}Σ^{+} State

NASA Astrophysics Data System (ADS)

Bittner, Dror M.; Bernath, Peter F.

2017-06-01

Alkali-containing molecules are expected to be present in the atmospheres of exoplanets such as rocky super-Earths as well as in cool dwarf stars. Line lists for LiF and LiCl in their X^{1}Σ^{+} ground states have been calculated using LeRoy's LEVEL program. The potential energy functions, including the effects of the breakdown of the Born-Oppenheimer approximation, are obtained by direct fitting the experimental infrared vibration-rotation and microwave pure rotation data with extended Morse oscillator potentials using LeRoy's dPotFit program. The transition dipole matrix elements and line intensities were obtained with LEVEL using a dipole moment function from a high level ab initio calculation. Phil. Trans. R. Soc. A 372, 20130087 (2014) Astrophys. J. 519, 793 (1999) J. Quant. Spectrosc. Radiat. Transfer 186, 167 (2017) J. Quant. Spectrosc. Radiat. Transfer 186, 179 (2017)

Origin of fine structure of the giant dipole resonance in s d -shell nuclei

NASA Astrophysics Data System (ADS)

Fearick, R. W.; Erler, B.; Matsubara, H.; von Neumann-Cosel, P.; Richter, A.; Roth, R.; Tamii, A.

2018-04-01

A set of high-resolution zero-degree inelastic proton scattering data on 24Mg, 28Si, 32S, and 40Ca provides new insight into the long-standing puzzle of the origin of fragmentation of the giant dipole resonance (GDR) in s d -shell nuclei. Understanding is achieved by comparison with random phase approximation calculations for deformed nuclei using for the first time a realistic nucleon-nucleon interaction derived from the Argonne V18 potential with the unitary correlation operator method and supplemented by a phenomenological three-nucleon contact interaction. A wavelet analysis allows one to extract significant scales both in the data and calculations characterizing the fine structure of the GDR. The fair agreement for scales in the range of a few hundred keV supports the surmise that the fine structure arises from ground-state deformation driven by α clustering.

Electric dipole moment of the deuteron in the standard model with NN - ΛN - ΣN coupling

NASA Astrophysics Data System (ADS)

Yamanaka, Nodoka

2017-07-01

We calculate the electric dipole moment (EDM) of the deuteron in the standard model with | ΔS | = 1 interactions by taking into account the NN - ΛN - ΣN channel coupling, which is an important nuclear level systematics. The two-body problem is solved with the Gaussian Expansion Method using the realistic Argonne v18 nuclear force and the YN potential which can reproduce the binding energies of Λ3H, Λ3He, and Λ4He. The | ΔS | = 1 interbaryon potential is modeled by the one-meson exchange process. It is found that the deuteron EDM is modified by less than 10%, and the main contribution to this deviation is due to the polarization of the hyperon-nucleon channels. The effect of the YN interaction is small, and treating ΛN and ΣN channels as free is a good approximation for the EDM of the deuteron.

Effect of transition dipole phase on high-order-harmonic generation in solid materials

NASA Astrophysics Data System (ADS)

Jiang, Shicheng; Wei, Hui; Chen, Jigen; Yu, Chao; Lu, Ruifeng; Lin, C. D.

2017-11-01

High-order harmonic spectra from solid materials driven by single-color multicycle laser fields sometimes contain even harmonics. In this work we attribute the appearance of even harmonics to the nonzero transition dipole phase (TDP) when the solid system has broken symmetry. By calculating the harmonic efficiency from graphene and gapped graphene by using the semiconductor Bloch equations under the tight-binding approximation, we demonstrate the role of the TDP, which has been ignored for a long time. When the crystal has inversion symmetry, or reflection symmetry with the symmetry plane perpendicular to the laser polarization direction, the TDP can be neglected. Without such symmetry, however, the TDP will lead to the appearance of even harmonics. We further show that the TDP is sensitive to the crystal geometry. To extract the structure information from the harmonic spectra of a solid the TDP cannot be ignored.

An adiabatic spectroscopic investigation of the CsRb system in ground and numerous excited states

NASA Astrophysics Data System (ADS)

Souissi, Hanen; Jellali, Soulef; Maha, Chaieb; Habli, Héla; Oujia, Brahim; Gadéa, Florent Xavier

2017-10-01

Via ab-initio approximations, we investigate the electronic and structural features of the CsRb molecule. Adiabatic potential energy curves of 261,3Σ+, 181,3Π and 61,3Δ electronic states with their derived spectroscopic constants as well as vibrational levels spacing have been carried out and well explained. Our approach is founded on an Effective Core Potential (ECP) describing the valence electrons of the system. Using a large Gaussian basis set, the full valence Configuration Interaction can be applied easily on the two-effective valence electrons of the CsRb system. Furthermore, a detailed analysis of the electric dipolar properties has been made through the investigation of both permanent and transition dipole moments (PDM and TDM). It is significant that the ionic character connected with electron transfer that is linked to Cs+ Rb- state has been clearly illustrated in the adiabatic permanent dipole moment.

Theoretical studies of photoexcitation and ionization in H2O

NASA Technical Reports Server (NTRS)

Diercksen, G. H. F.; Kraemer, W. P.; Rescigno, T. N.; Bender, C. F.; Mckoy, B. V.; Langhoff, S. R.; Langhoff, P. W.

1982-01-01

Theoretical studies using Franck-Condon and static-exchange approximations are reported for the complete dipole excitation and ionization spectrum in H2O, where (1) large Cartesian Gaussian basis sets are used to represent the required discrete and continuum electronic eigenfunctions at the ground state equilibrium geometry, and (2) previously devised moment-theory techniques are employed in constructing the continuum oscillator-strength densities from the calculated spectra. Comparisons are made of the calculated excitation and ionization profiles with recent experimental photoabsorption studies and corresponding spectral assignments, electron impact-excitation cross sections, and dipole and synchrotron-radiation studies of partial-channel photoionization cross sections. The calculated partial-channel cross sections are found to be atomic-like, and dominated by 2p-kd components. It is suggested that the latter transition couples with the underlying 1b(1)-kb(1) channel, accounting for a prominent feature in recent synchrotron-radiation measurements.

Core-core and core-valence correlation

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.; Taylor, Peter R.

1988-01-01

The effect of (1s) core correlation on properties and energy separations was analyzed using full configuration-interaction (FCI) calculations. The Be 1 S - 1 P, the C 3 P - 5 S and CH+ 1 Sigma + or - 1 Pi separations, and CH+ spectroscopic constants, dipole moment and 1 Sigma + - 1 Pi transition dipole moment were studied. The results of the FCI calculations are compared to those obtained using approximate methods. In addition, the generation of atomic natural orbital (ANO) basis sets, as a method for contracting a primitive basis set for both valence and core correlation, is discussed. When both core-core and core-valence correlation are included in the calculation, no suitable truncated CI approach consistently reproduces the FCI, and contraction of the basis set is very difficult. If the (nearly constant) core-core correlation is eliminated, and only the core-valence correlation is included, CASSCF/MRCI approached reproduce the FCI results and basis set contraction is significantly easier.

Top down electroweak dipole operators

NASA Astrophysics Data System (ADS)

Fuyuto, Kaori; Ramsey-Musolf, Michael

2018-06-01

We derive present constraints on, and prospective sensitivity to, the electric dipole moment (EDM) of the top quark (dt) implied by searches for the EDMs of the electron and nucleons. Above the electroweak scale v, the dt arises from two gauge invariant operators generated at a scale Λ ≫ v that also mix with the light fermion EDMs under renormalization group evolution at two-loop order. Bounds on the EDMs of first generation fermion systems thus imply bounds on |dt |. Working in the leading log-squared approximation, we find that the present upper bound on |dt | is 10-19 e cm for Λ = 1 TeV, except in regions of finely tuned cancellations that allow for |dt | to be up to fifty times larger. Future de and dn probes may yield an order of magnitude increase in dt sensitivity, while inclusion of a prospective proton EDM search may lead to an additional increase in reach.

Vacuum electron acceleration by coherent dipole radiation

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

Troha, A.L.; Van Meter, J.R.; Landahl, E.C.

1999-07-01

The validity of the concept of laser-driven vacuum acceleration has been questioned, based on an extrapolation of the well-known Lawson-Woodward theorem, which stipulates that plane electromagnetic waves cannot accelerate charged particles in vacuum. To formally demonstrate that electrons can indeed be accelerated in vacuum by focusing or diffracting electromagnetic waves, the interaction between a point charge and coherent dipole radiation is studied in detail. The corresponding four-potential exactly satisfies both Maxwell{close_quote}s equations and the Lorentz gauge condition everywhere, and is analytically tractable. It is found that in the far-field region, where the field distribution closely approximates that of a planemore » wave, we recover the Lawson-Woodward result, while net acceleration is obtained in the near-field region. The scaling of the energy gain with wave-front curvature and wave amplitude is studied systematically. {copyright} {ital 1999} {ital The American Physical Society}« less

Correlation of the earth's rotation rate and the secular change of the geomagnetic field. [power spectra/harmonic analysis

NASA Technical Reports Server (NTRS)

Jin, R. S.

1975-01-01

Power spectral density analysis using Burg's maximum entropy method was applied to the geomagnetic dipole field and its rate of change for the years 1901 to 1969. Both spectra indicate relative maxima at 0.015 cycles/year and its harmonics. These maxima correspond approximately to 66, 33, 22, 17, 13, 11, and 9-year spectral lines. The application of the same analysis techniques to the length-of-day (l.o.d) fluctuations for the period 1865 to 1961 reveal similar spectral characteristics. Although peaks were observed at higher harmonics of the fundamental frequency, the 22-year and 11-year lines are not attributed unambiguously to the solar magnetic cycle and the solar cycle. It is suggested that the similarity in the l.o.d fluctuations and the dipole field variations is related to the motion within the earth's fluid core during the past one hundred years.

Theory and simulation of the dynamics, deformation, and breakup of a chain of superparamagnetic beads under a rotating magnetic field

NASA Astrophysics Data System (ADS)

Vázquez-Quesada, A.; Franke, T.; Ellero, M.

2017-03-01

In this work, an analytical model for the behavior of superparamagnetic chains under the effect of a rotating magnetic field is presented. It is postulated that the relevant mechanisms for describing the shape and breakup of the chains into smaller fragments are the induced dipole-dipole magnetic force on the external beads, their translational and rotational drag forces, and the tangential lubrication between particles. Under this assumption, the characteristic S-shape of the chain can be qualitatively understood. Furthermore, based on a straight chain approximation, a novel analytical expression for the critical frequency for the chain breakup is obtained. In order to validate the model, the analytical expressions are compared with full three-dimensional smoothed particle hydrodynamics simulations of magnetic beads showing excellent agreement. Comparison with previous theoretical results and experimental data is also reported.

Microwave absorption in powders of small conducting particles for heating applications.

PubMed

Porch, Adrian; Slocombe, Daniel; Edwards, Peter P

2013-02-28

In microwave chemistry there is a common misconception that small, highly conducting particles heat profusely when placed in a large microwave electric field. However, this is not the case; with the simple physical explanation that the electric field (which drives the heating) within a highly conducting particle is highly screened. Instead, it is the magnetic absorption associated with induction that accounts for the large experimental heating rates observed for small metal particles. We present simple principles for the effective heating of particles in microwave fields from calculations of electric and magnetic dipole absorptions for a range of practical values of particle size and conductivity. For highly conducting particles, magnetic absorption dominates electric absorption over a wide range of particle radii, with an optimum absorption set by the ratio of mean particle radius a to the skin depth δ (specifically, by the condition a = 2.41δ). This means that for particles of any conductivity, optimized magnetic absorption (and hence microwave heating by magnetic induction) can be achieved by simple selection of the mean particle size. For weakly conducting samples, electric dipole absorption dominates, and is maximized when the conductivity is approximately σ ≈ 3ωε(0) ≈ 0.4 S m(-1), independent of particle radius. Therefore, although electric dipole heating can be as effective as magnetic dipole heating for a powder sample of the same volume, it is harder to obtain optimized conditions at a fixed frequency of microwave field. The absorption of sub-micron particles is ineffective in both magnetic and electric fields. However, if the particles are magnetic, with a lossy part to their complex permeability, then magnetic dipole losses are dramatically enhanced compared to their values for non-magnetic particles. An interesting application of this is the use of very small magnetic particles for the selective microwave heating of biological samples.

Dipole response of the odd-proton nucleus 205Tl up to the neutron-separation energy

DOE PAGES

Benouaret, N.; Beller, J.; Pai, H.; ...

2016-10-17

The low-lying electromagnetic dipole strength of the odd-proton nuclide 205Tl has been investigated up to the neutron separation energy exploiting the method of nuclear resonance fluorescence. In total, 61 levels of 205Tl have been identified. Lastly, the measured strength distribution of 205Tl were discussed and compared to those of even–even and even–odd mass nuclei in the same mass region as well as to calculations that have been performed within the quasi-particle phonon model.

Healthy-side dominance of middle- and long-latency neuromagnetic fields in idiopathic sudden sensorineural hearing loss.

PubMed

Li, L P H; Shiao, A S; Chen, L F; Niddam, D M; Chang, S Y; Lien, C F; Lee, S K; Hsieh, J C

2006-08-01

Any lesion along the neural axis may induce a subsequent functional reorganization at the level above. The present study used magnetoencephalography to investigate auditory-evoked magnetic fields [a component of the middle-latency auditory evoked fields peaking at approximately 50 ms (P50m) and a component of the long-latency auditory evoked fields peaking at approximately 100 ms (N100m)] on stimulation of both healthy and affected ears in patients with acute unilateral idiopathic sudden sensorineural hearing loss (ISSNHL) of moderate degree in order to elucidate the functional plasticity of the auditory system. Sixteen right-handed, previously untreated adult patients with acute unilateral left (n = 8) or right (n = 8) ISSNHL of moderate degree were studied. Sixteen right-handed healthy volunteers with normal hearing served as control. Auditory neuromagnetic responses, measured by a whole-head 306-channel neuromagnetometer, were detected by monaural tone stimulation applied to affected and healthy ears, respectively, in different sessions. Intragroup and intergroup interhemispheric differences of peak dipole strengths and latencies of P50m and N100m, respectively, to monaural tones were evaluated. Healthy-side amplitude dominance of both P50m and N100m was found in ISSNHL, i.e. contralateral dominance was preserved on affected-ear stimulation but ipsilateral dominance was seen on healthy-ear stimulation. The phenomena could be attributed to the combined contralateral attenuation and ipsilateral enhancement of P50m and N100m activity in response to healthy-ear stimulation. Our findings confirmed that functional modulation can occur within the first few tens of milliseconds of evoked response at the auditory cortex in ISSNHL. The mechanisms of healthy-side dominance might be ascribed to a functional retune of auditory pathways, i.e. conjoined contralateral inhibition and ipsilateral excitation of the auditory pathway in response to healthy-ear stimulation. The effect could be registered in cortical responses.

Terahertz absorption of lysozyme in solution

NASA Astrophysics Data System (ADS)

Martin, Daniel R.; Matyushov, Dmitry V.

2017-08-01

Absorption of radiation by solution is described by its frequency-dependent dielectric function and can be viewed as a specific application of the dielectric theory of solutions. For ideal solutions, the dielectric boundary-value problem separates the polar response into the polarization of the void in the liquid, created by the solute, and the response of the solute dipole. In the case of a protein as a solute, protein nuclear dynamics do not project on significant fluctuations of the dipole moment in the terahertz domain of frequencies and the protein dipole can be viewed as dynamically frozen. Absorption of radiation then reflects the interfacial polarization. Here we apply an analytical theory and computer simulations to absorption of radiation by an ideal solution of lysozyme. Comparison with the experiment shows that Maxwell electrostatics fails to describe the polarization of the protein-water interface and the "Lorentz void," which does not anticipate polarization of the interface by the external field (no surface charges), better represents the data. An analytical theory for the slope of the solution absorption against the volume fraction of the solute is formulated in terms of the cavity field response function. It is calculated from molecular dynamics simulations in good agreement with the experiment. The protein hydration shell emerges as a separate sub-ensemble, which, collectively, is not described by the standard electrostatics of dielectrics.

Studying Room Acoustics using a Monopole-Dipole Microphone Array

NASA Technical Reports Server (NTRS)

Begault, Durand R.; Abel, Jonathan S.; Gills, Stephen R. (Technical Monitor)

1997-01-01

The use of a soundfield microphone for examining the directional nature of a room impulse response was reported recently. By cross-correlating monopole and co-located dipole microphone signals aligned with left-right, up-down, and front-back axes, a sense of signal direction of arrival is revealed. The current study is concerned with the array's ability to detect individual reflections and directions of arrival, as a function of the cross-correlation window duration. If is window is too long, weak reflections are overlooked; if too short, spurious detections result. Guidelines are presented for setting the window width according to perceptual criteria. Formulas are presented describing the accuracy with which direction of arrival can be estimated as a function of room specifics and measurement noise. The direction of arrival of early reflections is more accurately determined than that of later reflections which are quieter and more numerous. The transition from a fairly directional sound field at the beginning of the room impulse response to a uni-directional diffuse field is examined. Finally, it is shown that measurements from additional dipole orientations can significantly improve the ability to detect reflections and estimate their directions of arrival.

Dipole pinning effect on photovoltaic characteristics of ferroelectric BiFeO3 films

NASA Astrophysics Data System (ADS)

Biswas, P. P.; Thirmal, Ch.; Pal, S.; Murugavel, P.

2018-01-01

Ferroelectric bismuth ferrite is an attractive candidate for switchable devices. The effect of dipole pinning due to the oxygen vacancy layer on the switching behavior of the BiFeO3 thin film fabricated by the chemical solution deposition method was studied after annealing under air, O2, and N2 environment. The air annealed film showed well defined and dense grains leading to a lower leakage current and superior electrical properties compared to the other two films. The photovoltage and transient photocurrent measured under positive and negative poling elucidated the switching nature of the films. Though the air and O2 annealed films showed a switchable photovoltaic response, the response was severely affected by oxygen vacancies in the N2 annealed film. In addition, the open circuit voltage was found to be mostly dependent on the polarization of BiFeO3 rather than the Schottky barriers at the interface. This work provides an important insight into the effect of dipole pinning caused by oxygen vacancies on the switchable photovoltaic effect of BiFeO3 thin films along with the importance of stoichiometric, defect free, and phase pure samples to facilitate meaningful practical applications.

Temperature dependent impedance spectroscopy and Thermally Stimulated Depolarization Current (TSDC) analysis of disperse red 1-co-poly(methyl methacrylate) copolymers

NASA Astrophysics Data System (ADS)

Ko, Yee Song; Cuervo-Reyes, Eduardo; Nüesch, Frank A.; Opris, Dorina M.

2016-04-01

The dielectric relaxation processes of polymethyl methacrylates that have been functionalized with Disperse Red 1 (DR1) in the side chain (DR1-co-MMA) were studied with temperature dependent impedance spectroscopy and thermally stimulated depolarization current (TSDC) techniques. Copolymers with dipole contents which varied between 10 mol% and 70 mol% were prepared. All samples showed dipole relaxations above the structural-glass transition temperature (Tg). The β-relaxation of the methyl methacrylate (MMA) repeating unit was most visible in DR1(10%)-co-MMA and rapidly vanishes with higher dipole contents. DSC data reveal an increase of the Tg by 20 °C to 125°C with the inclusion of the dipole into the polymethyl methacrylate (PMMA) as side chain. The impedance data of samples with several DR1 concentrations, taken at several temperatures above Tg, have been fitted with the Havriliak-Negami (HN) function. In all cases, the fits reveal a dielectric response that corresponds to power-law dipolar relaxations. TSDC measurements show that the copolymer can be poled, and that the induced polarization can be frozen by lowering the temperature well below the glass transition. Relaxation strengths ΔƐ estimated by integrating the depolarization current are similar to those obtained from the impedance data, confirming the efficient freezing of the dipoles in the structural glass state.

Surface response of a viscoelastic medium to subsurface acoustic sources with application to medical diagnosis

NASA Astrophysics Data System (ADS)

Royston, Thomas J.; Yazicioglu, Yigit; Loth, Francis

2003-02-01

The response at the surface of an isotropic viscoelastic medium to buried fundamental acoustic sources is studied theoretically, computationally and experimentally. Finite and infinitesimal monopole and dipole sources within the low audible frequency range (40-400 Hz) are considered. Analytical and numerical integral solutions that account for compression, shear and surface wave response to the buried sources are formulated and compared with numerical finite element simulations and experimental studies on finite dimension phantom models. It is found that at low audible frequencies, compression and shear wave propagation from point sources can both be significant, with shear wave effects becoming less significant as frequency increases. Additionally, it is shown that simple closed-form analytical approximations based on an infinite medium model agree well with numerically obtained ``exact'' half-space solutions for the frequency range and material of interest in this study. The focus here is on developing a better understanding of how biological soft tissue affects the transmission of vibro-acoustic energy from biological acoustic sources below the skin surface, whose typical spectral content is in the low audible frequency range. Examples include sound radiated from pulmonary, gastro-intestinal and cardiovascular system functions, such as breath sounds, bowel sounds and vascular bruits, respectively.

Estimating nonlinear effects in forward dijet production in ultra-peripheral heavy ion collisions at the LHC

NASA Astrophysics Data System (ADS)

Kotko, P.; Kutak, K.; Sapeta, S.; Stasto, A. M.; Strikman, M.

2017-05-01

Using the framework that interpolates between the leading power limit of the color glass condensate and the high energy (or kT) factorization we calculate the direct component of the forward dijet production in ultra-peripheral Pb-Pb collisions at CM energy 5.1 TeV per nucleon pair. The formalism is applicable when the average transverse momentum of the dijet system PT is much bigger than the saturation scale Qs, PT≫ Qs, while the imbalance of the dijet system can be arbitrary. The cross section is uniquely sensitive to the Weizsäcker-Williams (WW) unintegrated gluon distribution, which is far less known from experimental data than the most common dipole gluon distribution appearing in inclusive small- x processes. We have calculated cross sections and nuclear modification ratios using WW gluon distribution obtained from the dipole gluon density through the Gaussian approximation. The dipole gluon distribution used to get WW was fitted to the inclusive HERA data with the nonlinear extension of unified BFKL + DGLAP evolution equation. The saturation effects are visible but rather weak for realistic pT cut on the dijet system, reaching about 20% with the cut as low as 6 GeV. We find that the LO collinear factorization with nuclear leading-twist shadowing predicts quite similar effects.

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

Kotko, P.; Kutak, K.; Sapeta, S.

Using the framework that interpolates between the leading power limit of the color glass condensate and the high energy (or k T ) factorization we calculate the direct component of the forward dijet production in ultra-peripheral Pb–Pb collisions atCMenergy 5.1 TeV per nucleon pair. The formalism is applicablewhen the average transversemomentum of the dijet system P T is much bigger than the saturation scale Q s , P T >> Qs , while the imbalance of the dijet system can be arbitrary. The cross section is uniquely sensitive to theWeizsäcker–Williams (WW) unintegrated gluon distribution, which is far less known frommore » experimental data than the most common dipole gluon distribution appearing in inclusive small-x processes. We also calculated cross sections and nuclear modification ratios using WW gluon distribution obtained from the dipole gluon density through the Gaussian approximation. The dipole gluon distribution used to get WW was fitted to the inclusive HERA data with the nonlinear extension of unified BFKL+DGLAP evolution equation. The saturation effects are visible but rather weak for realistic p T cut on the dijet system, reaching about 20% with the cut as low as 6 GeV. Finally, we find that the LO collinear factorization with nuclear leading-twist shadowing predicts quite similar effects.« less

Phloretin-induced changes of lipophilic ion transport across the plasma membrane of mammalian cells.

PubMed Central

Sukhorukov, V L; Kürschner, M; Dilsky, S; Lisec, T; Wagner, B; Schenk, W A; Benz, R; Zimmermann, U

2001-01-01

The adsorption of the hydrophobic anion [W(CO)(5)CN](-) to human lymphoid Jurkat cells gave rise to an additional anti-field peak in the rotational spectra of single cells, indicating that the cell membrane displayed a strong dielectric dispersion in the kilohertz to megahertz frequency range. The surface concentration of the adsorbed anion and its translocation rate constant between the two membrane boundaries could be evaluated from the rotation spectra of cells by applying the previously proposed mobile charge model. Similar single-cell electrorotation experiments were performed to examine the effect of phloretin, a dipolar molecule known to influence the dipole potential of membranes, on the transport of [W(CO)(5)CN](-) across the plasma membrane of mammalian cells. The adsorption of [W(CO)(5)CN](-) was significantly reduced by phloretin, which is in reasonable agreement with the known phloretin-induced effects on artificial and biological membranes. The IC(50) for the effect of phloretin on the transport parameters of the lipophilic ion was approximately 10 microM. The results of this study are consistent with the assumption that the binding of phloretin reduces the intrinsic dipole potential of the plasma membrane. The experimental approach developed here allows the quantification of intrinsic dipole potential changes within the plasma membrane of living cells. PMID:11463642

Dissipation-induced dipole blockade and antiblockade in driven Rydberg systems

NASA Astrophysics Data System (ADS)

Young, Jeremy T.; Boulier, Thomas; Magnan, Eric; Goldschmidt, Elizabeth A.; Wilson, Ryan M.; Rolston, Steven L.; Porto, James V.; Gorshkov, Alexey V.

2018-02-01

We study theoretically and experimentally the competing blockade and antiblockade effects induced by spontaneously generated contaminant Rydberg atoms in driven Rydberg systems. These contaminant atoms provide a source of strong dipole-dipole interactions and play a crucial role in the system's behavior. We study this problem theoretically using two different approaches. The first is a cumulant expansion approximation, in which we ignore third-order and higher connected correlations. Using this approach for the case of resonant drive, a many-body blockade radius picture arises, and we find qualitative agreement with previous experimental results. We further predict that as the atomic density is increased, the Rydberg population's dependence on Rabi frequency will transition from quadratic to linear dependence at lower Rabi frequencies. We study this behavior experimentally by observing this crossover at two different atomic densities. We confirm that the larger density system has a smaller crossover Rabi frequency than the smaller density system. The second theoretical approach is a set of phenomenological inhomogeneous rate equations. We compare the results of our rate-equation model to the experimental observations [E. A. Goldschmidt et al., Phys. Rev. Lett. 116, 113001 (2016), 10.1103/PhysRevLett.116.113001] and find that these rate equations provide quantitatively good scaling behavior of the steady-state Rydberg population for both resonant and off-resonant drives.

Finite element approximation of the fields of bulk and interfacial line defects

NASA Astrophysics Data System (ADS)

Zhang, Chiqun; Acharya, Amit; Puri, Saurabh

2018-05-01

A generalized disclination (g.disclination) theory (Acharya and Fressengeas, 2015) has been recently introduced that goes beyond treating standard translational and rotational Volterra defects in a continuously distributed defects approach; it is capable of treating the kinematics and dynamics of terminating lines of elastic strain and rotation discontinuities. In this work, a numerical method is developed to solve for the stress and distortion fields of g.disclination systems. Problems of small and finite deformation theory are considered. The fields of a single disclination, a single dislocation treated as a disclination dipole, a tilt grain boundary, a misfitting grain boundary with disconnections, a through twin boundary, a terminating twin boundary, a through grain boundary, a star disclination/penta-twin, a disclination loop (with twist and wedge segments), and a plate, a lenticular, and a needle inclusion are approximated. It is demonstrated that while the far-field topological identity of a dislocation of appropriate strength and a disclination-dipole plus a slip dislocation comprising a disconnection are the same, the latter microstructure is energetically favorable. This underscores the complementary importance of all of topology, geometry, and energetics in understanding defect mechanics. It is established that finite element approximations of fields of interfacial and bulk line defects can be achieved in a systematic and routine manner, thus contributing to the study of intricate defect microstructures in the scientific understanding and predictive design of materials. Our work also represents one systematic way of studying the interaction of (g.)disclinations and dislocations as topological defects, a subject of considerable subtlety and conceptual importance (Aharoni et al., 2017; Mermin, 1979).

Semiclassical approaches to nuclear dynamics

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

Magner, A. G., E-mail: magner@kinr.kiev.ua; Gorpinchenko, D. V.; Bartel, J.

The extended Gutzwiller trajectory approach is presented for the semiclassical description of nuclear collective dynamics, in line with the main topics of the fruitful activity of V.G. Solovjov. Within the Fermi-liquid droplet model, the leptodermous effective surface approximation was applied to calculations of energies, sum rules, and transition densities for the neutron–proton asymmetry of the isovector giant-dipole resonance and found to be in good agreement with the experimental data. By using the Strutinsky shell correction method, the semiclassical collective transport coefficients, such as nuclear inertia, friction, stiffness, and moments of inertia, can be derived beyond the quantum perturbation approximation ofmore » the response function theory and the cranking model. The averaged particle-number dependences of the low-lying collective vibrational states are described in good agreement with the basic experimental data, mainly due to the enhancement of the collective inertia as compared to its irrotational flow value. Shell components of the moment of inertia are derived in terms of the periodic-orbit free-energy shell corrections. A good agreement between the semiclassical extended Thomas–Fermi moments of inertia with shell corrections and the quantum results is obtained for different nuclear deformations and particle numbers. Shell effects are shown to be exponentially dampted out with increasing temperature in all the transport coefficients.« less

Nuclear effects in (anti)neutrino charge-current quasielastic scattering at MINER νA kinematics

NASA Astrophysics Data System (ADS)

Ivanov, M. V.; Antonov, A. N.; Megias, G. D.; González-Jiménez, R.; Barbaro, M. B.; Caballero, J. A.; Donnelly, T. W.; Udías, J. M.

2018-05-01

We compare the characteristics of the charged-current quasielastic (anti)neutrino scattering obtained in two different nuclear models, the phenomenological SuperScaling Approximation and the model using a realistic spectral function S(p, ɛ) that gives a scaling function in accordance with the (e, e‧ ) scattering data, with the recent data published by the MiniBooNE, MINER νA, and NOMAD collaborations. The spectral function accounts for the nucleon-nucleon (NN) correlations by using natural orbitals from the Jastrow correlation method and has a realistic energy dependence. Both models provide a good description of the MINER νA and NOMAD data without the need of an ad hoc increase of the value of the mass parameter in the axial-vector dipole form factor. The models considered in this work, based on the the impulse approximation (IA), underpredict the MiniBooNE data for the flux-averaged charged-current quasielastic {ν }μ ({\\bar{ν }}μ ){+}12\\text{C} differential cross section per nucleon and the total cross sections, although the shape of the cross sections is represented by the approaches. The discrepancy is most likely due to missing of the effects beyond the IA, e.g., those of the 2p–2h meson exchange currents that have contribution in the transverse responses.

Effects of refractive errors on visual evoked magnetic fields.

PubMed

Suzuki, Masaya; Nagae, Mizuki; Nagata, Yuko; Kumagai, Naoya; Inui, Koji; Kakigi, Ryusuke

2015-11-09

The latency and amplitude of visual evoked cortical responses are known to be affected by refractive states, suggesting that they may be used as an objective index of refractive errors. In order to establish an easy and reliable method for this purpose, we herein examined the effects of refractive errors on visual evoked magnetic fields (VEFs). Binocular VEFs following the presentation of a simple grating of 0.16 cd/m(2) in the lower visual field were recorded in 12 healthy volunteers and compared among four refractive states: 0D, +1D, +2D, and +4D, by using plus lenses. The low-luminance visual stimulus evoked a main MEG response at approximately 120 ms (M100) that reversed its polarity between the upper and lower visual field stimulations and originated from the occipital midline area. When refractive errors were induced by plus lenses, the latency of M100 increased, while its amplitude decreased with an increase in power of the lens. Differences from the control condition (+0D) were significant for all three lenses examined. The results of dipole analyses showed that evoked fields for the control (+0D) condition were explainable by one dipole in the primary visual cortex (V1), while other sources, presumably in V3 or V6, slightly contributed to shape M100 for the +2D or +4D condition. The present results showed that the latency and amplitude of M100 are both useful indicators for assessing refractive states. The contribution of neural sources other than V1 to M100 was modest under the 0D and +1D conditions. By considering the nature of the activity of M100 including its high sensitivity to a spatial frequency and lower visual field dominance, a simple low-luminance grating stimulus at an optimal spatial frequency in the lower visual field appears appropriate for obtaining data on high S/N ratios and reducing the load on subjects.

Simulations of the OKE Response in Simple Liquids Using a Polarizable and a Nonpolarizable Force Field.

PubMed

Polok, Kamil

2018-02-08

Recently polarizable force fields are becoming increasingly popular for molecular dynamics simulations. As the signal obtained in the optical Kerr effect (OKE) experiment is due to the polarizability dynamics of the investigated system, a study is conducted in order to compare the experimental results with those obtained with the polarizable AMOEBA force field. The comparison is made in the frequency domain; however, time domain data are also included. The selected molecular systems are the isotropic carbon tetrachloride molecule, the anisotropic chloroform, carbon disulfide and acetone molecules, and the hydrogen-bonded water and methanol molecules. Different dipole-induced-dipole (DID) method variants are used for calculation of the OKE response, showing the importance of use of the all-atom approach with preoptimized atomic polarizabilities. In order to obtain a good intermolecular to intramolecular components amplitude ratio, the isotropic polarizability in the Thole correction needs to be updated between iterations. The convergence of the spectra calculated with different DID variants is also considered, and the approach that appears to be the best gives a very good approximation after three iterations. The comparison of the experimental and simulated spectra shows a rather good agreement for the non-hydrogen-bonded molecules, although the contribution of the reorientation of anisotropic molecules is overestimated. In the case of the hydrogen-bonded molecules, the theoretical spectra are far from the experimental ones. The highly overestimated librational bands indicate excessive polarizability anisotropy introduced by the potential model. Finally, in order to verify the significance of different components of the AMOEBA model, it is gradually simplified and compared with a simple reference potential model. Removal of polarizability shows a tremendous change in the case of hydrogen-bonded liquids, whereas for the other molecules it is of minor importance. The non-hydrogen-bonded liquids are, however, more sensitive to the presence of atomic multipoles in the model.

Demonstrating Test-Retest Reliability of Electrophysiological Measures for Healthy Adults in a Multisite Study of Biomarkers of Antidepressant Treatment Response

PubMed Central

Tenke, Craig E.; Kayser, Jürgen; Pechtel, Pia; Webb, Christian A.; Dillon, Daniel G.; Goer, Franziska; Murray, Laura; Deldin, Patricia; Kurian, Benji T.; McGrath, Patrick J.; Parsey, Ramin; Trivedi, Madhukar; Fava, Maurizio; Weissman, Myrna M.; McInnis, Melvin; Abraham, Karen; Alvarenga, Jorge; Alschuler, Daniel M.; Cooper, Crystal; Pizzagalli, Diego A.; Bruder, Gerard E.

2016-01-01

Growing evidence suggests that loudness dependency of auditory evoked potentials (LDAEP) and resting EEG alpha and theta may be biological markers for predicting response to antidepressants. In spite of this promise, little is known about the joint reliability of these markers, and thus their clinical applicability. New, standardized procedures were developed to improve the compatibility of data acquired with different EEG platforms, and used to examine test-retest reliability for the three electrophysiological measures selected for a multisite project—Establishing Moderators and Biosignatures of Antidepressant Response for Clinical Care (EMBARC). Thirty nine healthy controls across four clinical research sites were tested in two sessions separated by about one week. Resting EEG (eyes-open and eyes-closed conditions) was recorded and LDAEP measured using binaural tones (1000 Hz, 40 ms) at five intensities (60–100 dB SPL). Principal components analysis (PCA) of current source density (CSD) waveforms reduced volume conduction and provided reference-free measures of resting EEG alpha and N1 dipole activity to tones from auditory cortex. Low Resolution Electromagnetic Tomography (LORETA) extracted resting theta current density measures corresponding to rostral anterior cingulate (rACC), which has been implicated in treatment response. There were no significant differences in posterior alpha, N1 dipole or rACC theta across sessions. Test-retest reliability was .84 for alpha, .87 for N1 dipole, and .70 for theta rACC current density. The demonstration of good-to-excellent reliability for these measures provides a template for future EEG/ERP studies from multiple testing sites, and an important step for evaluating them as biomarkers for predicting treatment response. PMID:28000259

Demonstrating test-retest reliability of electrophysiological measures for healthy adults in a multisite study of biomarkers of antidepressant treatment response.

PubMed

Tenke, Craig E; Kayser, Jürgen; Pechtel, Pia; Webb, Christian A; Dillon, Daniel G; Goer, Franziska; Murray, Laura; Deldin, Patricia; Kurian, Benji T; McGrath, Patrick J; Parsey, Ramin; Trivedi, Madhukar; Fava, Maurizio; Weissman, Myrna M; McInnis, Melvin; Abraham, Karen; E Alvarenga, Jorge; Alschuler, Daniel M; Cooper, Crystal; Pizzagalli, Diego A; Bruder, Gerard E

2017-01-01

Growing evidence suggests that loudness dependency of auditory evoked potentials (LDAEP) and resting EEG alpha and theta may be biological markers for predicting response to antidepressants. In spite of this promise, little is known about the joint reliability of these markers, and thus their clinical applicability. New standardized procedures were developed to improve the compatibility of data acquired with different EEG platforms, and used to examine test-retest reliability for the three electrophysiological measures selected for a multisite project-Establishing Moderators and Biosignatures of Antidepressant Response for Clinical Care (EMBARC). Thirty-nine healthy controls across four clinical research sites were tested in two sessions separated by about 1 week. Resting EEG (eyes-open and eyes-closed conditions) was recorded and LDAEP measured using binaural tones (1000 Hz, 40 ms) at five intensities (60-100 dB SPL). Principal components analysis of current source density waveforms reduced volume conduction and provided reference-free measures of resting EEG alpha and N1 dipole activity to tones from auditory cortex. Low-resolution electromagnetic tomography (LORETA) extracted resting theta current density measures corresponding to rostral anterior cingulate (rACC), which has been implicated in treatment response. There were no significant differences in posterior alpha, N1 dipole, or rACC theta across sessions. Test-retest reliability was .84 for alpha, .87 for N1 dipole, and .70 for theta rACC current density. The demonstration of good-to-excellent reliability for these measures provides a template for future EEG/ERP studies from multiple testing sites, and an important step for evaluating them as biomarkers for predicting treatment response. © 2016 Society for Psychophysiological Research.

Time-resolved double resonance study of J- and K-changing rotational collisional processes in CH3Cl

NASA Astrophysics Data System (ADS)

Pape, Travis W.; De Lucia, Frank C.; Skatrud, David D.

1994-04-01

Time-resolved double resonance spectroscopy using infrared pump radiation and millimeter-wave and submillimeter-wave probe radiation (IRMMDR) has been used to study rotational energy transfer (RET) in CH3Cl. A collisional energy transfer model using only five parameters for RET plus those needed for vibrational processes is shown to accurately model 350 IRMMDR time responses for two different pump states and 43 probe transitions covering a wide range of rotational states. Previous studies in this laboratory have revealed that J- and K-changing RET have vastly different characters in CH3F [J. Chem. Phys. 92, 6480 (1990)]. Both J- and K-changing RET were accurately modeled with four parameters—one for dipole-dipole collisions, two for the ΔJ scaling law, and one for the cumulative rate of K-changing collisions. As was found for CH3F, J-changing rotational collision rates in CH3Cl are modeled accurately by both the statistical power gap (SPG) law and the infinite order sudden approximation using a power law expression for the basis rates (IOS-P). However, in contrast to CH3F, where all IRMMDR time responses for K-changing collisions have the same shape, many time responses of CH3Cl states populated by K-changing collisions contain an additional early time feature (ETF) that varies with pump and probe states. Nonetheless, a simple generalization of the previously reported model for K-changing collisions is shown to account for all of the additional features observed in CH3Cl. Rather than observing a fixed temperature for K-changing collisions as was the case for CH3F, the temperature is found to be a function of time for CH3Cl. Moreover, the two new parameters this adds to the RET model are related to known physical quantities. A qualitative argument of K-changing collisions based on a classical picture is offered to explain the difference between the measured J- and K-changing state-to-state rates in CH3Cl.

Particles with nonlinear electric response: Suppressing van der Waals forces by an external field.

PubMed

Soo, Heino; Dean, David S; Krüger, Matthias

2017-01-01

We study the classical thermal component of Casimir, or van der Waals, forces between point particles with highly anharmonic dipole Hamiltonians when they are subjected to an external electric field. Using a model for which the individual dipole moments saturate in a strong field (a model that mimics the charges in a neutral, perfectly conducting sphere), we find that the resulting Casimir force depends strongly on the strength of the field, as demonstrated by analytical results. For a certain angle between the external field and center-to-center axis, the fluctuation force can be tuned and suppressed to arbitrarily small values. We compare the forces between these particles with those between particles with harmonic Hamiltonians and also provide a simple formula for asymptotically large external fields, which we expect to be generally valid for the case of saturating dipole moments.

Strong dipole and higher multi-pole Mie resonance modes with all-dielectric nanoring metasurfaces structure

NASA Astrophysics Data System (ADS)

Zhu, Huihui; Jing, Xufeng; Zhou, Pengwei

2018-01-01

Strong electric and magnetic dipole in infrared region and higher order multi-pole resonance at visible wavelengths are observed in all-dielectric nanoring metasurfaces. We discuss some of the parameters that influence the optical response of the dielectric nanoring. Adjustment of nanoring radius (inner radius and outer radius) and height can change the absorption intensity and the resonance peaks. Dipole, quadrupole, six-pole and ten-pole resonance modes can be found in the silicon nanoring at resonance wavelength. The transmission spectrum of nanoring with high Q-factor and contrast is achieved with appropriate parameters. Further the nanoring is used to application of sensing in which the sensitivity reaches 228 nm/RIU. This research is an important step to understand resonance in silicon nanoring and paves way for designing some optic devices such as sensor, nanoantennas, and photovoltaics.

Calculation of the energy loss for an electron passing near giant fullerenes

NASA Astrophysics Data System (ADS)

Henrard, L.; Lambin, Ph

1996-11-01

We present a theoretical analysis of the electron energy-loss spectra of isolated giant fullerenes. We use a macroscopic dielectric description of spherical onion-like fullerenes and a discrete dipole approximation (DDA) framework for tubular fullerenes. In the DDA model, an anisotropic dynamical polarizability is assigned to each carbon site. We stress the fundamental importance of the hollow character of giant fullerenes in the electron energy-loss resonances.

Density-dependent covariant energy density functionals

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

Lalazissis, G. A.

2012-10-20

Relativistic nuclear energy density functionals are applied to the description of a variety of nuclear structure phenomena at and away fromstability line. Isoscalar monopole, isovector dipole and isoscalar quadrupole giant resonances are calculated using fully self-consistent relativistic quasiparticle randomphase approximation, based on the relativistic Hartree-Bogoliubovmodel. The impact of pairing correlations on the fission barriers in heavy and superheavy nuclei is examined. The role of pion in constructing desnity functionals is also investigated.

Electroencephalography in ellipsoidal geometry with fourth-order harmonics.

PubMed

Alcocer-Sosa, M; Gutierrez, D

2016-08-01

We present a solution to the electroencephalographs (EEG) forward problem of computing the scalp electric potentials for the case when the head's geometry is modeled using a four-shell ellipsoidal geometry and the brain sources with an equivalent current dipole (ECD). The proposed solution includes terms up to the fourth-order ellipsoidal harmonics and we compare this new approximation against those that only considered up to second- and third-order harmonics. Our comparisons use as reference a solution in which a tessellated volume approximates the head and the forward problem is solved through the boundary element method (BEM). We also assess the solution to the inverse problem of estimating the magnitude of an ECD through different harmonic approximations. Our results show that the fourth-order solution provides a better estimate of the ECD in comparison to lesser order ones.

Phase transition studies of BiMnO3: Mean field theory approximations

NASA Astrophysics Data System (ADS)

Priya K. B, Lakshmi; Natesan, Baskaran

2015-06-01

We studied the phase transition and magneto-electric coupling effect of BiMnO3 by employing mean field theory approximations. To capture the ferromagnetic and ferroelectric transitions of BiMnO3, we construct an extended Ising model in a 2D square lattice, wherein, the magnetic (electric) interactions are described in terms of the direct interactions between the localized magnetic (electric dipole) moments of Mn ions with their nearest neighbors. To evaluate our model, we obtain magnetization, magnetic susceptibility and electric polarization using mean field approximation calculations. Our results reproduce both the ferromagnetic and the ferroelectric transitions, matching very well with the experimental reports. Furthermore, consistent with experimental observations, our mean field results suggest that there is indeed a coupling between the magnetic and electric ordering in BiMnO3.

Dual polarized receiving steering antenna array for measurement of ultrawideband pulse polarization structure

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

Balzovsky, E. V.; Buyanov, Yu. I.; Koshelev, V. I., E-mail: koshelev@lhfe.hcei.tsc.ru

To measure simultaneously two orthogonal components of the electromagnetic field of nano- and subnano-second duration, an antenna array has been developed. The antenna elements of the array are the crossed dipoles of dimension 5 × 5 cm. The arms of the dipoles are connected to the active four-pole devices to compensate the frequency response variations of a short dipole in the frequency band ranging from 0.4 to 4 GHz. The dipoles have superimposed phase centers allowing measuring the polarization structure of the field in different directions. The developed antenna array is the linear one containing four elements. The pattern maximummore » position is controlled by means of the switched ultrawideband true time delay lines. Discrete steering in seven directions in the range from −40° to +40° has been realized. The error at setting the pattern maximum position is less than 4°. The isolation of the polarization exceeds 29 dB in the direction orthogonal to the array axis and in the whole steering range it exceeds 23 dB. Measurement results of the polarization structure of radiated and scattered pulses with different polarization are presented as well.« less

Two- and three-photon ionization in the noble gases

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

McGuire, E.J.

1981-08-01

By using a characteristic Green's function for an exactly solvable Schroedinger equation with an approximation to the central potential of Hermann and Skillman, the cross section for nonresonant two- and three-photon ionization of Ne, Ar, Kr, and Xe were calculated in jl coupling. Expressions for cross sections in jl coupling are given. Comparison with the Ar two-photon cross section of Pindzola and Kelly, calculated using the many-body theory, the dipole-length approximation, and LS coupling shows a disagreement of as much as a factor of 2. The disagreement appears to arise from distortion introduced by shifting the Green's-function resonances to experimentalmore » values.« less

Electromagnetic wave scattering from some vegetation samples

NASA Technical Reports Server (NTRS)

Karam, Mostafa A.; Fung, Adrian K.; Antar, Yahia M.

1988-01-01

For an incident plane wave, the field inside a thin scatterer (disk and needle) is estimated by the generalized Rayleigh-Gans (GRG) approximation. This leads to a scattering amplitude tensor equal to that obtained via the Rayleigh approximation (dipole term) with a modifying function. For a finite-length cylinder the inner field is estimated by the corresponding field for the same cylinder of infinite lenght. The effects of different approaches in estimating the field inside the scatterer on the backscattering cross section are illustrated numerically for a circular disk, a needle, and a finite-length cylinder as a function of the wave number and the incidence angle. Finally, the modeling predictions are compared with measurements.

Electrostatics of Granular Material (EGM): Space Station Experiment

NASA Technical Reports Server (NTRS)

Marshall, J.; Sauke, T.; Farrell, W.

2000-01-01

Aggregates were observed to form very suddenly in a lab-contained dust cloud, transforming (within seconds) an opaque monodispersed cloud into a clear volume containing rapidly-settling, long hair-like aggregates. The implications of such a "phase change" led to a series of experiments progressing from the lab, to KC-135, followed by micro-g flights on USML-1 and USML-2, and now EGM slated for Space Station. We attribute the sudden "collapse" of a cloud to the effect of dipoles. This has significant ramifications for all types of cloud systems, and additionally implicates dipoles in the processes of cohesion and adhesion of granular matter. Notably, there is the inference that like-charged grains need not necessarily repel if they are close enough together: attraction or repulsion depends on intergranular distance (the dipole being more powerful at short range), and the D/M ratio for each grain, where D is the dipole moment and M is the net charge. We discovered that these ideas about dipoles, the likely pervasiveness of them in granular material, the significance of the D/M ratio, and the idea of mixed charges on individual grains resulting from tribological processes --are not universally recognized in electrostatics, granular material studies, and aerosol science, despite some early seminal work in the literature, and despite commercial applications of dipoles in such modern uses as "Krazy Glue", housecleaning dust cloths, and photocopying. The overarching goal of EGM is to empirically prove that (triboelectrically) charged dielectric grains of material have dipole moments that provide an "always attractive" intergranular force as a result of both positive and negative charges residing on the surfaces of individual grains. Microgravity is required for this experiment because sand grains can be suspended as a cloud for protracted periods, the grains are free to rotate to express their electrostatic character, and Coulombic forces are unmasked. Suspended grains will be "interrogated" by applied electrical fields. In one module, grains will be immersed in an inhomogeneous electric field and allowed to be attracted towards or repelled from the central electrode of the module: part of the grain's speed will be a function of its net charge (monopole), part will be a function of the dipole. Observed grain position vs. time will provide a curve that can be deconvolved into the dipole and monopole forces responsible, since both have distinctive radial dependencies. In a second approach, the inhomogeneous field will be alternated at low frequency (e.g., every 5-10 seconds) so that the grains are alternately attracted and repelled from the center of the field. The resulting "zigzag" grain motion will gradually drift inwards, then suddenly change to a unidirectional inward path when a critical radial distance is encountered (a sort of "Coulombic event horizon") at which the dipole strength supersedes the monopole strength --thus proving the presence of a dipole, while also quantifying the D/M ratio. In a second module, an homogeneous electric field eliminates dipole effects (both Coulombic and induced) to provide calibration of the monopole and to more readily evaluate net charge statistical variance. In both modules, the e-fields will be exponentially step-ramped in voltage during the experiment, so that the field "nominalizes" grain speed while spreading the response time --effectively forcing each grain to "wait its turn" to be measured. In addition to rigorously quantifying M, D, and the D/M ratio for many hundreds of grains, the experiment will also observe gross electrometric and RF discharge phenomena associated with grain activity. The parameter space will encompass grain charging levels (via intentional triboelectrification), grain size, cloud density, and material type. Results will prove or disprove the dipole hypothesis. In either case, light will be shed on the role of electrostatic forces in governing granular systems. Knowledge so gained can be applied to natural clouds such as protostellar and protoplanetary dust and debris systems, planetary rings, planetary dust palls and aerosols created by volcanic, impact, aeolian, firestorm, or nuclear winter processes. The data are also directly applicable to adhesion, cohesion, transport, dispersion, and collection of granular materials in industrial, agricultural, pharmaceutical applications, and in fields as diverse as dust contamination of space suits on Mars and crop spraying on Earth.

A Deeper Look at the Fundamentals of Heterodyne Detection Requirements

NASA Technical Reports Server (NTRS)

Roychoudhuri, Chandrasekhar; Prasad, Narasimha S.

2007-01-01

We generally accept the experimentally observed criteria for heterodyne detections that the two waves that are mixed must (i) be collinear, (ii) have matched wave fronts and (iii) cannot be orthogonally polarized. We have not found in the literature adequate physical explanations for these requirements. The purpose of this paper is to find deeper physical understanding of the coherent heterodyne detection processes that could lead to better coherent laser radar system designs1. We find that there are a number of unresolved paradoxes in classical and quantum optics regarding the definitions and understanding of the "interference" and "coherence" properties of light, which are attributed as essentially due to inherent properties of the EM waves. A deeper exploration indicates that it is the various quantum mechanical properties of the detecting material dipoles that make light detectable (visible, or measurable) to us. Accordingly, all the properties that we generally attribute to only light, are in reality manifestations of collective properties of dipole-light interactions. "Interference" and "coherence" can be better understood in terms of this mutual interaction, followed by energy absorption by the dipoles from EM wave fields, manifesting in some measurable transformation of the detecting dipoles. Light beams do not interfere by themselves. The superposition effects due to light beams become manifest through the response characteristics of the detecting dipoles. In this paper, we will show some preliminary expe rimental results that clearly demonstrate that the heterodyning wave fronts have quantitative degradation in signal generation as the angle between them deviates from perfect collinearity. Subsequently, we will propose a hypothesis for this behavior. We will present experimental data establishing that the so called incoherent light can be detected through heterodyne mixing as long as the pulse length contained in the "incoherent" light is longer than the response time of the detector. We will also present a correspondingly better interpretation of two distinguishable coherence properties, temporal coherence and spectral coherence. Our investigation provides a deeper insight into how to rela x various system requirements for heterodyne detection and accordingly develop systems that are simpler, more reliable and lower in cost. Also, we believe that engineering of detector architecture by appropriately modifying dipole behavior using emerging nanotechnology to optimize heterodyne efficiency will be advantageous.

Bounce- and MLT-averaged diffusion coefficients in a physics-based magnetic field geometry obtained from RAM-SCB for the March 17 2013 storm

DOE PAGES

Zhao, Lei; Yu, Yiqun; Delzanno, Gian Luca; ...

2015-04-01

Local acceleration via whistler wave and particle interaction plays a significant role in particle dynamics in the radiation belt. In this work we explore gyro-resonant wave-particle interaction and quasi-linear diffusion in different magnetic field configurations related to the March 17 2013 storm. We consider the Earth's magnetic dipole field as a reference and compare the results against non-dipole field configurations corresponding to quiet and stormy conditions. The latter are obtained with the ring current-atmosphere interactions model with a self-consistent magnetic field RAM-SCB, a code that models the Earth's ring current and provides a realistic modeling of the Earth's magnetic field.more » By applying quasi-linear theory, the bounce- and MLT-averaged electron pitch angle, mixed term, and energy diffusion coefficients are calculated for each magnetic field configuration. For radiation belt (~1 MeV) and ring current (~100 keV) electrons, it is shown that at some MLTs the bounce-averaged diffusion coefficients become rather insensitive to the details of the magnetic field configuration, while at other MLTs storm conditions can expand the range of equatorial pitch angles where gyro-resonant diffusion occurs and significantly enhance the diffusion rates. When MLT average is performed at drift shell L = 4.25 (a good approximation to drift average), the diffusion coefficients become quite independent of the magnetic field configuration for relativistic electrons, while the opposite is true for lower energy electrons. These results suggest that, at least for the March 17 2013 storm and for L ≲ 4.25, the commonly adopted dipole approximation of the Earth's magnetic field can be safely used for radiation belt electrons, while a realistic modeling of the magnetic field configuration is necessary to describe adequately the diffusion rates of ring current electrons.« less

Bounce- and MLT-averaged diffusion coefficients in a physics-based magnetic field geometry obtained from RAM-SCB for the March 17 2013 storm

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

Zhao, Lei; Yu, Yiqun; Delzanno, Gian Luca

Local acceleration via whistler wave and particle interaction plays a significant role in particle dynamics in the radiation belt. In this work we explore gyro-resonant wave-particle interaction and quasi-linear diffusion in different magnetic field configurations related to the March 17 2013 storm. We consider the Earth's magnetic dipole field as a reference and compare the results against non-dipole field configurations corresponding to quiet and stormy conditions. The latter are obtained with the ring current-atmosphere interactions model with a self-consistent magnetic field RAM-SCB, a code that models the Earth's ring current and provides a realistic modeling of the Earth's magnetic field.more » By applying quasi-linear theory, the bounce- and MLT-averaged electron pitch angle, mixed term, and energy diffusion coefficients are calculated for each magnetic field configuration. For radiation belt (~1 MeV) and ring current (~100 keV) electrons, it is shown that at some MLTs the bounce-averaged diffusion coefficients become rather insensitive to the details of the magnetic field configuration, while at other MLTs storm conditions can expand the range of equatorial pitch angles where gyro-resonant diffusion occurs and significantly enhance the diffusion rates. When MLT average is performed at drift shell L = 4.25 (a good approximation to drift average), the diffusion coefficients become quite independent of the magnetic field configuration for relativistic electrons, while the opposite is true for lower energy electrons. These results suggest that, at least for the March 17 2013 storm and for L ≲ 4.25, the commonly adopted dipole approximation of the Earth's magnetic field can be safely used for radiation belt electrons, while a realistic modeling of the magnetic field configuration is necessary to describe adequately the diffusion rates of ring current electrons.« less

Electronic structure and static dipole polarizability of C60@C240

NASA Astrophysics Data System (ADS)

Zope, Rajendra R.

2008-04-01

The electronic structure of C60@C240 and its first-order response to a static electric field is studied by an all-electron density functional theory calculation using large polarized Gaussian basis sets. Our results show that the outer C240 shell almost completely shields the inner C60 as inferred from the practically identical values of dipole polarizability of the C60@C240 onion (449 Å3) and that of the isolated C240 fullerene (441 Å3). The C60@C240 is thus a near-perfect Faraday cage.

Interaction—Induced Spectroscopy of H2 in the Fullerenes

NASA Astrophysics Data System (ADS)

Lewis, John Courtenay; Herman, Roger M.

2006-11-01

Carbon nanostructures of various sorts have been the subject of intensive research since their discoveries in the latter part of the 20th century. Much of this research has been motivated by the intrinsic interest of these structures, though their potential as hydrogen storage media has also attracted attention. It was realized that the carbon-hydrogen interactions in these media would induce dipole moments which might lead to observable absorption of infrared spectra, and this work will be reviewed and extended in this paper. The fundamental vibration-rotation spectrum, of H2 in a fcc C60 lattice (fullerite) at room temperature was first observed by S. A. FitzGerald and coworkers, who have subsequently extended their observations to near liquid nitrogen temperatures. Herman and Lewis have discussed the theoretical aspects of H2 in carbon nanotube bundles and in fullerite. We have developed a detailed theory for the spectrum of H2 in fullerite. This theory assumes that the H2 - C potential can be accurately approximated by an exp-6 potential, the parameters of which are then obtained by fitting the line frequencies in FitzGerald's spectra. We have also obtained a model for the H2 induced dipole moment based on the calculations of Frommhold and coworkers on the induced dipole in H2 - He. With one adjustable parameter this model gives a good account of the observed intensities. In work to date the line width has been taken as an empirical parameter. However, the line width is in principal determinable from the H2 - C potential and induced dipole moment, together with the known properties of the phonon modes in fullerite. We conclude this paper with a discussion of the line width problem for H2 in fullerite.

Dipole-dipole resonance line shapes in a cold Rydberg gas

NASA Astrophysics Data System (ADS)

Richards, B. G.; Jones, R. R.

2016-04-01

We have explored the dipole-dipole mediated, resonant energy transfer reaction, 32 p3 /2+32 p3 /2→32 s +33 s , in an ensemble of cold 85Rb Rydberg atoms. Stark tuning is employed to measure the population transfer probability as a function of the total electronic energy difference between the initial and final atom-pair states over a range of Rydberg densities, 2 ×108≤ρ ≤3 ×109 cm-3. The observed line shapes provide information on the role of beyond nearest-neighbor interactions, the range of Rydberg atom separations, and the electric field inhomogeneity in the sample. The widths of the resonance line shapes increase approximately linearly with the Rydberg density and are only a factor of 2 larger than expected for two-body, nearest-neighbor interactions alone. These results are in agreement with the prediction [B. Sun and F. Robicheaux, Phys. Rev. A 78, 040701(R) (2008), 10.1103/PhysRevA.78.040701] that beyond nearest-neighbor exchange interactions should not influence the population transfer process to the degree once thought. At low densities, Gaussian rather than Lorentzian line shapes are observed due to electric field inhomogeneities, allowing us to set an upper limit for the field variation across the Rydberg sample. At higher densities, non-Lorentzian, cusplike line shapes characterized by sharp central peaks and broad wings reflect the random distribution of interatomic distances within the magneto-optical trap (MOT). These line shapes are well reproduced by an analytic expression derived from a nearest-neighbor interaction model and may serve as a useful fingerprint for characterizing the position correlation function for atoms within the MOT.

Subcritical-Water Extraction of Organics from Solid Matrices

NASA Technical Reports Server (NTRS)

Amashukeli, Xenia; Grunthaner, Frank; Patrick, Steven; Kirby, James; Bickler, Donald; Willis, Peter; Pelletier, Christine; Bryson, Charles

2009-01-01

An apparatus for extracting organic compounds from soils, sands, and other solid matrix materials utilizes water at subcritical temperature and pressure as a solvent. The apparatus, called subcritical water extractor (SCWE), is a prototype of subsystems of future instrumentation systems to be used in searching for organic compounds as signs of past or present life on Mars. An aqueous solution generated by an apparatus like this one can be analyzed by any of a variety of established chromatographic or spectroscopic means to detect the dissolved organic compound( s). The apparatus can be used on Earth: indeed, in proof-of-concept experiments, SCWE was used to extract amino acids from soils of the Atacama Desert (Chile), which was chosen because the dryness and other relevant soil conditions there approximate those on Mars. The design of the apparatus is based partly on the fact that the relative permittivity (also known as the dielectric constant) of liquid water varies with temperature and pressure. At a temperature of 30 C and a pressure of 0.1 MPa, the relative permittivity of water is 79.6, due to the strong dipole-dipole electrostatic interactions between individual molecular dipoles. As the temperature increases, increasing thermal energy causes increasing disorientation of molecular dipoles, with a consequent decrease in relative permittivity. For example, water at a temperature of 325 C and pressure of 20 MPa has a relative permittivity of 17.5, which is similar to the relative permittivities of such nonpolar organic solvents as 1-butanol (17.8). In the operation of this apparatus, the temperature and pressure of water are adjusted so that the water can be used in place of commonly used organic solvents to extract compounds that have dissimilar physical and chemical properties.

Investigation of a playa lake bed using geophysical electrical methods

NASA Astrophysics Data System (ADS)

Herrmenn, M.; Gurrola, H.; William, R.; Montalvo, R.; Horton, S.; Homberg, J.; Allen, T.; Bribiesca, E.; Lindsey, C.; Anderson, H.; Seshadri, S.; Manns, S.; Hassan, A.; Loren, C.

2005-12-01

The 2005 undergraduate applied geophysical class of Texas Tech University conducted a geophysical survey of a playa lake approximately 10 miles northwest of Lubbock Texas. The playa lake is primarily used as grazing land for two llamas and a hand full of sheep, and has been recently used as a dump for broken down sheds and barrels. Our goal was to model the subsurface of the transition from the playa to plains geology and investigate the possible contamination, of the soil and the data, by the metal dumped at the surface. We conducted our survey with and EM31 and homemade D.C. resistivity and SP equipment that allowed students to grasp the theories more clearly. SP readings were collected using clay pots constructed from terracotta pots and copper tubing purchased at the local hardware store and voltage measurements collected with handle held multi-meters. D.C. resistivity data were collected in a dipole-dipole array using 20 nine volt batteries connected in series with a large enough variable resistor and amp meter to regulate steady current flow. A multi meter was used to collect voltage readings. Wenner array data were collected using a home-made multi-filament cable connected switch box to allow a central user to regulate current and take voltage reading. A map of conductivity produced from a 10 m of EM31 reading show that conductivity anomalies mirror topography. The SP profiles show high values in the playa lake that drop off as we move from the clay rich lake bed to normal grassland. Analysis of both the Dipole-Dipole and Wenner array data support a model with 3 flat layers increasing in resistivity with depth. It appears that these remain flat passing beneath the playa and the playa is eroded into these layers.

Vertical length scale selection for pancake vortices in strongly stratified viscous fluids

NASA Astrophysics Data System (ADS)

Godoy-Diana, Ramiro; Chomaz, Jean-Marc; Billant, Paul

2004-04-01

The evolution of pancake dipoles of different aspect ratio is studied in a stratified tank experiment. Two cases are reported here for values of the dipole initial aspect ratio alpha_0 = L_v/L_h (where L_v and L_h are vertical and horizontal length scales, respectively) of alpha_0 = 0.4 (case I) and alpha_0 = 1.2 (case II). In the first case, the usual decay scenario is observed where the dipole diffuses slowly with a growing thickness and a decaying circulation. In case II, we observed a regime where the thickness of the dipole decreases and the circulation in the horizontal mid-plane of the vortices remains constant. We show that this regime where the vertical length scale decreases can be explained by the shedding of two boundary layers at the top and bottom of the dipole that literally peel off vorticity layers. Horizontal advection and vertical diffusion cooperate in this regime and the decrease towards the viscous vertical length scale delta = L_hRe(-1/2) occurs on a time scale alpha_0 Re(1/2) T_A, T_A being the advection time L_h/U. From a scaling analysis of the equations for a stratified viscous fluid in the Boussinesq approximation, two dominant balances depending on the parameter R = ReF_h(2) are discussed, where F_h = U/NL_h is the horizontal Froude number and Re = UL_h/nu is the Reynolds number, U, N and nu being, respectively, the translation speed of the dipole, the Brunt Väisälä frequency and the kinematic viscosity. When R≫ 1 the vertical length scale is determined by buoyancy effects to be of order L_b = U/N. The experiments presented in this paper pertain to the case of small R, where viscous effects govern the selection of the vertical length scale. We show that if initially L_v ≤ delta, the flow diffuses on the vertical (case I), while if L_v ≫ delta (case II), vertically sheared horizontal advection decreases the vertical length scale down to delta. This viscous regime may explain results from experiments and numerical simulations on the late evolution of stratified flows where the decay is observed to be independent of the buoyancy frequency N.

A new estimate of average dipole field strength for the last five million years

NASA Astrophysics Data System (ADS)

Cromwell, G.; Tauxe, L.; Halldorsson, S. A.

2013-12-01

The Earth's ancient magnetic field can be approximated by a geocentric axial dipole (GAD) where the average field intensity is twice as strong at the poles than at the equator. The present day geomagnetic field, and some global paleointensity datasets, support the GAD hypothesis with a virtual axial dipole moment (VADM) of about 80 ZAm2. Significant departures from GAD for 0-5 Ma are found in Antarctica and Iceland where paleointensity experiments on massive flows (Antarctica) (1) and volcanic glasses (Iceland) produce average VADM estimates of 41.4 ZAm2 and 59.5 ZAm2, respectively. These combined intensities are much closer to a lower estimate for long-term dipole field strength, 50 ZAm2 (2), and some other estimates of average VADM based on paleointensities strictly from volcanic glasses. Proposed explanations for the observed non-GAD behavior, from otherwise high-quality paleointensity results, include incomplete temporal sampling, effects from the tangent cylinder, and hemispheric asymmetry. Differences in estimates of average magnetic field strength likely arise from inconsistent selection protocols and experiment methodologies. We address these possible biases and estimate the average dipole field strength for the last five million years by compiling measurement level data of IZZI-modified paleointensity experiments from lava flows around the globe (including new results from Iceland and the HSDP-2 Hawaii drill core). We use the Thellier Gui paleointensity interpreter (3) in order to apply objective criteria to all specimens, ensuring consistency between sites. Specimen level selection criteria are determined from a recent paleointensity investigation of modern Hawaiian lava flows where the expected magnetic field strength was accurately recovered when following certain selection parameters. Our new estimate of average dipole field strength for the last five million years incorporates multiple paleointensity studies on lava flows with diverse global and temporal distributions, and objectively constrains site level estimates by applying uniform selection requirements on measurement level data. (1) Lawrence, K.P., L. Tauxe, H. Staudigel, C.G. Constable, A. Koppers, W. McIntosh, C.L. Johnson, Paleomagnetic field properties at high southern latitude, Geochemistry Geophysics Geosystems, 10, 2009. (2) Selkin, P.A., L. Tauxe, Long-term variations in palaeointensity, Phil. Trans. R. Soc. Lond., 358, 1065-1088, 2000. (3) Shaar, R., L. Tauxe, Thellier GUI: An integrated tool for analyzing paleointensity data from Thellier-type experiments, Geochemistry Geophysics Geosystems, 14, 2013

Standard partial molar volumes of some aqueous alkanolamines and alkoxyamines at temperatures up to 325 degrees C: functional group additivity in polar organic solutes under hydrothermal conditions.

PubMed

Bulemela, E; Tremaine, Peter R

2008-05-08

Apparent molar volumes of dilute aqueous solutions of monoethanolamine (MEA), diethanolamine (DEA), triethanolamine (TEA), N,N-dimethylethanolamine (DMEA), ethylethanolamine (EAE), 2-diethylethanolamine (2-DEEA), and 3-methoxypropylamine (3-MPA) and their salts were measured at temperatures from 150 to 325 degrees C and pressures as high as 15 MPa. The results were corrected for the ionization and used to obtain the standard partial molar volumes, Vo2. A three-parameter equation of state was used to describe the temperature and pressure dependence of the standard partial molar volumes. The fitting parameters were successfully divided into functional group contributions at all temperatures to obtain the standard partial molar volume contributions. Including literature results for alcohols, carboxylic acids, and hydroxycarboxylic acids yielded the standard partial molar volume contributions of the functional groups >CH-, >CH2, -CH3, -OH, -COOH, -O-, -->N, >NH, -NH2, -COO-Na+, -NH3+Cl-, >NH2+Cl-, and -->NH+Cl- over the range (150 degrees C

Zero-bias microwave detectors based on array of nanorectifiers coupled with a dipole antenna

NASA Astrophysics Data System (ADS)

Kasjoo, Shahrir R.; Singh, Arun K.; Mat Isa, Siti S.; Ramli, Muhammad M.; Mohamad Isa, Muammar; Ahmad, Norhawati; Mohd Nor, Nurul I.; Khalid, Nazuhusna; Song, Ai Min

2016-04-01

We report on zero-bias microwave detection using a large array of unipolar nanodevices, known as the self-switching diodes (SSDs). The large array was realized in a single lithography step without the need of interconnection layers, hence allowing for a simple and low-cost fabrication process. The SSD array was coupled with a narrowband dipole antenna with a resonant frequency of 890 MHz, to form a simple rectenna (rectifying antenna). The extrinsic voltage responsivity and noise-equivalent-power (NEP) of the rectenna were ∼70 V/W and ∼0.18 nW/Hz1/2, respectively, measured in the far-field region at unbiased condition. Nevertheless, the estimated intrinsic voltage responsivity can achieve up to ∼5 kV/W with NEP of ∼2.6 pW/Hz1/2.

Study of Water Absorption Lines in the Near Infrared

DTIC Science & Technology

1975-02-17

the absorption coefficient is better approximated by the sum of Matcha -N«. oec short range contribution and W-BB dispersion contribution. The...and W. Byers Brown, Molecular Physics 2S, 1105 (1973). 5. R. L. Matcha and R. K. Nesbet, Phys. Rev. 1_6_0, 72 (1967). I H. B. Levine, Phys. Rev...reasurcrents of Ouren, ^eltqen Gaide, Helbing and Pauly. The dipole moment function is taken from ab initio 9 calculations of Matcha and Nesbet. With

Probing plasmon resonances of individual aluminum nanoparticles

NASA Astrophysics Data System (ADS)

Wei, Zhongxia; Mao, Peng; Cao, Lu; Song, Fengqi

2018-01-01

The plasmon resonances of individual aluminum nanoparticles are investigated by electron energy-loss spectroscopy (EELS) in scanning transmission electron microscope (STEM). Surface plasmon mode and bulk plasmon mode of Al nanoparticles are clearly characterized in the EEL spectra. Discrete dipole approximation (DDA) calculations show that as the particle diameter increases from 20 nm to 100 nm, the plasmon resonance shifts to lower energy and higher mode of surface plasmon arises when the diameter reaches 60 nm and larger.

Electrical Resistivity Imaging of Seawater Intrusion into the Monterey Bay Aquifer System.

PubMed

Pidlisecky, A; Moran, T; Hansen, B; Knight, R

2016-03-01

We use electrical resistivity tomography to obtain a 6.8-km electrical resistivity image to a depth of approximately 150 m.b.s.l. along the coast of Monterey Bay. The resulting image is used to determine the subsurface distribution of saltwater- and freshwater-saturated sediments and the geologic controls on fluid distributions in the region. Data acquisition took place over two field seasons in 2011 and 2012. To maximize our ability to image both vertical and horizontal variations in the subsurface, a combination of dipole-dipole, Wenner, Wenner-gamma, and gradient measurements were made, resulting in a large final dataset of approximately 139,000 data points. The resulting resistivity section extends to a depth of 150 m.b.s.l., and is used, in conjunction with the gamma logs from four coastal monitoring wells to identify four dominant lithologic units. From these data, we are able to infer the existence of a contiguous clay layer in the southern portion of our transect, which prevents downward migration of the saltwater observed in the upper 25 m of the subsurface to the underlying freshwater aquifer. The saltwater and brackish water in the northern portion of the transect introduce the potential for seawater intrusion into the hydraulically connected freshwater aquifer to the south, not just from the ocean, but also laterally from north to south. © 2015, National Ground Water Association.

Kohn's theorem in a superfluid Fermi gas with a Feshbach resonance

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

Ohashi, Y.

2004-12-01

We investigate the dipole mode in a superfluid gas of Fermi atoms trapped in a harmonic potential. According to Kohn's theorem, the frequency of this collective mode is not affected by an interaction between the atoms and is always equal to the trap frequency. This remarkable property, however, does not necessarily hold in an approximate theory. We explicitly prove that the Hartree-Fock-Bogoliubov generalized random phase approximation (HFB-GRPA), including a coupling between fluctuations in the density and Cooper channels, is consistent with both Kohn's theorem as well as Goldstone's theorem. This proof can be immediately extended to the strong-coupling superfluid theorymore » developed by Nozieres and Schmitt-Rink (NSR), where the effect of superfluid fluctuations is included within the Gaussian level. As a result, the NSR-GRPA formalism can be used to study collective modes in the BCS-BEC crossover region in a manner which is consistent with Kohn's theorem. We also include the effect of a Feshbach resonance and a condensate of the associated molecular bound states. A detailed discussion is given of the unusual nature of the Kohn mode eigenfunctions in a Fermi superfluid, in the presence and absence of a Feshbach resonance. When the molecular bosons feel a different trap frequency from the Fermi atoms, the dipole frequency is shown to depend on the strength of effective interaction associated with the Feshbach resonance.« less

Cup Cylindrical Waveguide Antenna

NASA Technical Reports Server (NTRS)

Acosta, Roberto J.; Darby, William G.; Kory, Carol L.; Lambert, Kevin M.; Breen, Daniel P.

2008-01-01

The cup cylindrical waveguide antenna (CCWA) is a short backfire microwave antenna capable of simultaneously supporting the transmission or reception of two distinct signals having opposite circular polarizations. Short backfire antennas are widely used in mobile/satellite communications, tracking, telemetry, and wireless local area networks because of their compactness and excellent radiation characteristics. A typical prior short backfire antenna contains a half-wavelength dipole excitation element for linear polarization or crossed half-wavelength dipole elements for circular polarization. In order to achieve simultaneous dual circular polarization, it would be necessary to integrate, into the antenna feed structure, a network of hybrid components, which would introduce significant losses. The CCWA embodies an alternate approach that entails relatively low losses and affords the additional advantage of compactness. The CCWA includes a circular cylindrical cup, a circular disk subreflector, and a circular waveguide that serves as the excitation element. The components that make it possible to obtain simultaneous dual circular polarization are integrated into the circular waveguide. These components are a sixpost polarizer and an orthomode transducer (OMT) with two orthogonal coaxial ports. The overall length of the OMT and polarizer (for the nominal middle design frequency of 2.25 GHz) is about 11 in. (approximately equal to 28 cm), whereas the length of a commercially available OMT and polarizer for the same frequency is about 32 in. (approximately equal to 81 cm).

Magnetic field evolution in white dwarfs: The hall effect and complexity of the field

NASA Technical Reports Server (NTRS)

Muslimov, A. G.; Van Horn, H. M.; Wood, M. A.

1995-01-01

We calculate the evolution of the magnetic fields in white dwarfs, taking into account the Hall effect. Because this effect depends nonlinearly upon the magnetic field strength B, the time dependences of the various multipole field components are coupled. The evolution of the field is thus significantly more complicated than has been indicated by previous investigations. Our calculations employ recent white dwarf evolutionary sequences computed for stars with masses 0.4, 0.6, 0.8, and 1.0 solar mass. We show that in the presence of a strong (up to approximately 10(exp 9) G) internal toroidal magnetic field; the evolution of even the lowest order poloidal modes can be substantially changed by the Hall effect. As an example, we compute the evolution of an initially weak quadrupole component, which we take arbitrarily to be approximately 0.1%-1% of the strength of a dominant dipole field. We find that coupling provided by the Hall effect can produce growth of the ratio of the quadrupole to the dipole component of the surface value of the magnetic field strength by more than a factor of 10 over the 10(exp 9) to 10(exp 10) year cooling lifetime of the white dwarf. Some consequences of these results for the process of magnetic-field evolution in white dwarfs are briefly discussed.

The 3-D effects in the long-term solar wind speed rise observed by Voyager 2 in early 1994

NASA Technical Reports Server (NTRS)

Pizzo, V. J.; Paularena, K. I.; Richardson, J. D.; Lazarus, A. J.; Belcher, J. W.

1995-01-01

In early 1994, Voyager 2 at 42-43 AU near heliolatitude 10 deg S observed over a period of approximately 100 days a remarkable sequence of quasi-recurrent stream fronts, wherein the background (ambient) speed rose steadily from approximately 450 to approximately 550 km/s while the mean period of the streams decreased from the usual 25 days down to approximately 20 days. A qualitative explanation for this effect can be derived from IMP observations, which show that the amplitude of the stream structure at 1 AU increased monotonically in late 1993, concurrent with major secular evolution in the corona. The reduction in period, then, amounts to a doppler shift due to the progressive overtaking of successively faster streams in the sequence. Attempts to model this process quantitatively with 1-D dynamic simulations falter on three accounts: (1) the reduction in period is overestimated, (2) the simulation predicts many more fronts surviving to 43 AU than are observed by Voyager; (3) the density variations are much too large. It is argued that inclusion of the 3-D geometry in the simulation would resolve most all these shortcomings. Using a series of calculations executed with 1-D, 2-D, and 3-D MHD models of hypothetical tilted-dipole flows, we show that: (1) the radial propagation velocities of 3-D fronts are less than those of 1-D or 2-D fronts, owing to the tilt of (and increased shearing across) the interaction surfaces hence the overtaking rate of successive streams is reduced; (2) in a tilted-dipole geometry, the reverse fronts should largely disappear from the equatorial plane by 43 AU, effectively halving the number of fronts to be observed (see companion paper on predominance of forward fronts at Voyager); and (3) the density enhancements would be much smaller than predicted by a 1-D model.

Coupled-resonator waveguide perfect transport single-photon by interatomic dipole-dipole interaction

NASA Astrophysics Data System (ADS)

Yan, Guo-an; Lu, Hua; Qiao, Hao-xue; Chen, Ai-xi; Wu, Wan-qing

2018-06-01

We theoretically investigate single-photon coherent transport in a one-dimensional coupled-resonator waveguide coupled to two quantum emitters with dipole-dipole interactions. The numerical simulations demonstrate that the transmission spectrum of the photon depends on the two atoms dipole-dipole interactions and the photon-atom couplings. The dipole-dipole interactions may change the dip positions in the spectra and the coupling strength may broaden the frequency band width in the transmission spectrum. We further demonstrate that the typical transmission spectra split into two dips due to the dipole-dipole interactions. This phenomenon may be used to manufacture new quantum waveguide devices.

Northern Hemisphere Autumn and Winter Climate Responses to Realistic Tibetan Plateau and Mongolia Snow Anomalies

NASA Astrophysics Data System (ADS)

Wu, Q.; Yao, Y.; Liu, S.

2017-12-01

The impact of the Eurasian snow cover extent (SCE) on the Northern Hemisphere (NH) circulation is first investigated by applying a lagged maximum covariance analysis (MCA) to monthly satellite-derived SCE and NCEP reanalysis data. Wintertime atmospheric signals significantly correlated with persistently autumn-early winter SCE anomalies are found in the leading two MCA modes. The first MCA mode indicates the effect of Eurasian snow cover anomalies on the Arctic Oscillation/North Atlantic Oscillation (AO/NAO). The second MCA mode links a persistent dipole of autumn and winter SCE anomalies over the Tibetan Plateau (TP) and Mongolia with winter Pacific-North America (PNA)-like atmospheric variations. A modeling study further investigates atmospheric responses to above TP and Mongolia snow forcings using multiple ensemble transient integrations of the CAM4 and CLM4.0 models. Model boundary conditions are based on climatological sea ice extent (SIE) and sea surface temperature (SST), and satellite observations of SCE and snow water equivalent (SWE) over the TP and Mongolia from October to March in 1997/98 (heavy TP and light Mongolia snow) and 1984/85 (light TP and heavy Mongolia snow), with model derived SCE and SWE elsewhere. In various forcing experiments, the ensemble-mean difference between simulations with these two extreme snow states identifies local, distant, concurrent, and delayed climatic responses. The main atmospheric responses to a dipole of high TP and low Mongolia SCE persisting from October to March (versus the opposite extreme) are strong TP surface cooling, warming in the surrounding China and Mongolia region, and a winter positive PNA-like response. The localized response is maintained by persistent diabatic cooling or heating, and the remote PNA response results mainly from the increased horizontal eastward propagation of stationary Rossby wave energy due to persistent TP snow forcing and also a winter transient eddy feedback mechanism. With a less persistent dipole anomaly in autumn or winter only, local responses are similar depending on the specific anomalies, but the winter PNA-like response is nearly absent or noticeably reduced.

Spectral performance of Square Kilometre Array Antennas - II. Calibration performance

NASA Astrophysics Data System (ADS)

Trott, Cathryn M.; de Lera Acedo, Eloy; Wayth, Randall B.; Fagnoni, Nicolas; Sutinjo, Adrian T.; Wakley, Brett; Punzalan, Chris Ivan B.

2017-09-01

We test the bandpass smoothness performance of two prototype Square Kilometre Array (SKA) SKA1-Low log-periodic dipole antennas, SKALA2 and SKALA3 ('SKA Log-periodic Antenna'), and the current dipole from the Murchison Widefield Array (MWA) precursor telescope. Throughout this paper, we refer to the output complex-valued voltage response of an antenna when connected to a low-noise amplifier, as the dipole bandpass. In Paper I, the bandpass spectral response of the log-periodic antenna being developed for the SKA1-Low was estimated using numerical electromagnetic simulations and analysed using low-order polynomial fittings, and it was compared with the HERA antenna against the delay spectrum metric. In this work, realistic simulations of the SKA1-Low instrument, including frequency-dependent primary beam shapes and array configuration, are used with a weighted least-squares polynomial estimator to assess the ability of a given prototype antenna to perform the SKA Epoch of Reionisation (EoR) statistical experiments. This work complements the ideal estimator tolerances computed for the proposed EoR science experiments in Trott & Wayth, with the realized performance of an optimal and standard estimation (calibration) procedure. With a sufficient sky calibration model at higher frequencies, all antennas have bandpasses that are sufficiently smooth to meet the tolerances described in Trott & Wayth to perform the EoR statistical experiments, and these are primarily limited by an adequate sky calibration model and the thermal noise level in the calibration data. At frequencies of the Cosmic Dawn, which is of principal interest to SKA as one of the first next-generation telescopes capable of accessing higher redshifts, the MWA dipole and SKALA3 antenna have adequate performance, while the SKALA2 design will impede the ability to explore this era.

Two-photon excitation spectrum of light-harvesting complex II and fluorescence upconversion after one- and two-photon excitation of the carotenoids

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

Walla, P.J.; Yom, J.; Krueger, B.P.

2000-05-18

The two-photon excitation (TPE) spectrum of light-harvesting complex II (LHC II) has been measured in the spectral region of 1,000--1,600 nm, corresponding to one-photon wavelengths of 500--800 nm. The authors observed a band with an origin at {approximately}2 x 660 nm (ca. 15,100 {+-} 300 cm{sup {minus}1}) and a maximum at {approximately}2 x 600 nm. The line shape and origin of this band strongly suggest that the observed signal is due to the two-photon-allowed S{sub 1} state of the energy-transferring carotenoids (Car ) in LHC II. The authors also report the time dependence of the upconverted chlorophyll (Chl) fluorescence aftermore » TPE at the maximum of the observed band. Surprisingly, a fast rise of 250 {+-} 50 fs followed by a multiexponential decay on the picosecond time scale was observed. This result provides strong indication that there is a fast energy transfer even from the dipole-forbidden Car S{sub 1} state to the Chl's. The sub picosecond energy transfer from the Car S{sub 1} state is likely a consequence of the large number of energy-accepting Chls in van der Waals contact with the central Car's in LHC II. They also present upconversion data of the Car S{sub 2}, Chl a, and Chl b fluorescence observed after one-photon excitation into the dipole-allowed Car S{sub 2} state. The lifetime of the Car S{sub 2} state is {approximately}120 {+-} 30 fs. With the observed time constants they are able to calculate quantum yields for the different possible pathways contributing to the overall Car to Chl energy transfer in LHC II.« less

Impact of bulk and surface properties of some biocompatible hydrophobic polymers on the stability of methylene chloride-in-water mini-emulsions used to prepare nanoparticles by emulsification-solvent evaporation.

PubMed

Babak, Valery G; Baros, Francis; Boulanouar, Omar; Boury, Frank; Fromm, Michel; Kildeeva, Nathalie R; Ubrich, Nathalie; Maincent, Philippe

2007-10-01

The emulsifying and stabilizing ability of several hydrophobic (insoluble in water and soluble in volatile organic solvents) polymers, such as Eudragit RL, Eudragit RS, PLGA, PCL, and their mixtures, with regard to the methylene chloride (MC)-in-water mini-emulsions, has been compared to the viscosity of MC solutions and to the properties of adsorption and spread monolayers of these polymers. Eudragits RS and RL contain approximately 2.5 and approximately 5 mol% of pendent cationic trimethylammonium (TMA) groups per approximately 164 g/mol segments, whereas PLGA and PCL contain 1 and 2 polar carbonyl groups per 130 and 114 g/mol, respectively. The electrostatic attraction between the dipoles, formed by TMA groups and the condensed counter ions in the MC solutions, leads to the contraction of macromolecular coils of Eudragits, whereas the PLGA and PCL macromolecules, interacting by low polar carbonyl groups (with dipole moment mu = 2.7 D) retain more extended conformation in MC. This explains why the characteristic viscosities [eta] of MC solutions are much lower for the former polymers ( approximately 0.1 dL/g) with regard to PLGA and PCL solutions whose [eta] is equal to 0.3 and 0.6 dL/g, respectively. The ionization of TMA groups in contact with the water phase leads to the irreversible adsorption of Eudragits at the MC/water interface and to high decrease of the interfacial tension gamma (down to 4 mN/m for the 5% MC solutions). Whereas PLGA and PCL possessing low polar carbonyl groups adsorb poorly at the MC/water interface exhibiting gamma congruent with 28 mN/m. Higher stability of spread monolayers of Eudragits (pi* approximately 40 mN/m) with regard to PLGA and PCL (pi* < 20 mN/m) correlates well with higher interfacial activity of the former with regard to the later. The higher surface potential DeltaV of Eudragits (0.9 V) with regard to PLGA (0.3 V) and PCL (0.4V) is explained by the formation of electric double layer (DL) by the former, whereas the later contribute to the DeltaV only by cumulative dipole moments of carbonyl groups. The experimental values of surface potentials correlate well with the Gouy-Chapman model of the DL and the Helmholtz model of the monolayer. The ensemble of experimental results leads to the conclusion that higher emulsifying and stabilizing ability of Eudragits with regard to PLGA and PCL is due to higher adsorption activity of the former which form the corona of polymeric chains with ionized TMA groups around the droplets. It can be postulated that Eudragit polymers have good surface active properties which may allow manufacturing of biocompatible nanoparticles by emulsification-solvent evaporation method without surfactants.

Estimating nonlinear effects in forward dijet production in ultra-peripheral heavy ion collisions at the LHC

DOE PAGES

Kotko, P.; Kutak, K.; Sapeta, S.; ...

2017-05-27

Using the framework that interpolates between the leading power limit of the color glass condensate and the high energy (or k T ) factorization we calculate the direct component of the forward dijet production in ultra-peripheral Pb–Pb collisions atCMenergy 5.1 TeV per nucleon pair. The formalism is applicablewhen the average transversemomentum of the dijet system P T is much bigger than the saturation scale Q s , P T >> Qs , while the imbalance of the dijet system can be arbitrary. The cross section is uniquely sensitive to theWeizsäcker–Williams (WW) unintegrated gluon distribution, which is far less known frommore » experimental data than the most common dipole gluon distribution appearing in inclusive small-x processes. We also calculated cross sections and nuclear modification ratios using WW gluon distribution obtained from the dipole gluon density through the Gaussian approximation. The dipole gluon distribution used to get WW was fitted to the inclusive HERA data with the nonlinear extension of unified BFKL+DGLAP evolution equation. The saturation effects are visible but rather weak for realistic p T cut on the dijet system, reaching about 20% with the cut as low as 6 GeV. Finally, we find that the LO collinear factorization with nuclear leading-twist shadowing predicts quite similar effects.« less

Simple Physics-Based Analytical Formulas for the Potentials of Mean Force of the Interaction of Amino Acid Side Chains in Water. VII. Charged-Hydrophobic/Polar and Polar-Hydrophobic/Polar Side Chains.

PubMed

Makowski, Mariusz; Liwo, Adam; Scheraga, Harold A

2017-01-19

The physics-based potentials of side-chain-side-chain interactions corresponding to pairs composed of charged and polar, polar and polar, charged and hydrophobic, and hydrophobic and hydrophobic side chains have been determined. A total of 144 four-dimensional potentials of mean force (PMFs) of all possible pairs of molecules modeling these pairs were determined by umbrella-sampling molecular dynamics simulations in explicit water as functions of distance and orientation, and the analytical expressions were then fitted to the PMFs. Depending on the type of interacting sites, the analytical approximation to the PMF is a sum of terms corresponding to van der Waals interactions and cavity-creation involving the nonpolar sections of the side chains and van der Waals, cavity-creation, and electrostatic (charge-dipole or dipole-dipole) interaction energies and polarization energies involving the charged or polar sections of the side chains. The model used in this work reproduces all features of the interacting pairs. The UNited RESidue force field with the new side-chain-side-chain interaction potentials was preliminarily tested with the N-terminal part of the B-domain of staphylococcal protein A (PDBL 1BDD ; a three-α-helix bundle) and UPF0291 protein YnzC from Bacillus subtilis (PDB: 2HEP ; an α-helical hairpin).

Enhanced and tunable electric dipole-dipole interactions near a planar metal film

NASA Astrophysics Data System (ADS)

Zhou, Lei-Ming; Yao, Pei-Jun; Zhao, Nan; Sun, Fang-Wen

2017-08-01

We investigate the enhanced electric dipole-dipole interaction of surface plasmon polaritons (SPPs) supported by a planar metal film waveguide. By taking two nitrogen-vacancy (NV) center electric dipoles in diamond as an example, both the coupling strength and collective relaxation of two dipoles are studied with the numerical Green Function method. Compared to two-dipole coupling on a planar surface, metal film provides stronger and tunable coupling coefficients. Enhancement of the interaction between coupled NV center dipoles could have applications in both quantum information and energy transfer investigation. Our investigation provides systematic results for experimental applications based on a dipole-dipole interaction mediated with SPPs on a planar metal film.

Phase transition studies of BiMnO{sub 3}: Mean field theory approximations

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

Lakshmi Priya, K. B.; Natesan, Baskaran, E-mail: nbaski@nitt.edu

We studied the phase transition and magneto-electric coupling effect of BiMnO{sub 3} by employing mean field theory approximations. To capture the ferromagnetic and ferroelectric transitions of BiMnO{sub 3}, we construct an extended Ising model in a 2D square lattice, wherein, the magnetic (electric) interactions are described in terms of the direct interactions between the localized magnetic (electric dipole) moments of Mn ions with their nearest neighbors. To evaluate our model, we obtain magnetization, magnetic susceptibility and electric polarization using mean field approximation calculations. Our results reproduce both the ferromagnetic and the ferroelectric transitions, matching very well with the experimental reports.more » Furthermore, consistent with experimental observations, our mean field results suggest that there is indeed a coupling between the magnetic and electric ordering in BiMnO{sub 3}.« less

Open-ended formulation of self-consistent field response theory with the polarizable continuum model for solvation.

PubMed

Di Remigio, Roberto; Beerepoot, Maarten T P; Cornaton, Yann; Ringholm, Magnus; Steindal, Arnfinn Hykkerud; Ruud, Kenneth; Frediani, Luca

2016-12-21

The study of high-order absorption properties of molecules is a field of growing importance. Quantum-chemical studies can help design chromophores with desirable characteristics. Given that most experiments are performed in solution, it is important to devise a cost-effective strategy to include solvation effects in quantum-chemical studies of these properties. We here present an open-ended formulation of self-consistent field (SCF) response theory for a molecular solute coupled to a polarizable continuum model (PCM) description of the solvent. Our formulation relies on the open-ended, density matrix-based quasienergy formulation of SCF response theory of Thorvaldsen, et al., [J. Chem. Phys., 2008, 129, 214108] and the variational formulation of the PCM, as presented by Lipparini et al., [J. Chem. Phys., 2010, 133, 014106]. Within the PCM approach to solvation, the mutual solute-solvent polarization is represented by means of an apparent surface charge (ASC) spread over the molecular cavity defining the solute-solvent boundary. In the variational formulation, the ASC is an independent, variational degree of freedom. This allows us to formulate response theory for molecular solutes in the fixed-cavity approximation up to arbitrary order and with arbitrary perturbation operators. For electric dipole perturbations, pole and residue analyses of the response functions naturally lead to the identification of excitation energies and transition moments. We document the implementation of this approach in the Dalton program package using a recently developed open-ended response code and the PCMSolver libraries and present results for one-, two-, three-, four- and five-photon absorption processes of three small molecules in solution.

Transfer of dipolar gas through the discrete localized mode.

PubMed

Bai, Xiao-Dong; Zhang, Ai-Xia; Xue, Ju-Kui

2013-12-01

By considering the discrete nonlinear Schrödinger model with dipole-dipole interactions for dipolar condensate, the existence, the types, the stability, and the dynamics of the localized modes in a nonlinear lattice are discussed. It is found that the contact interaction and the dipole-dipole interactions play important roles in determining the existence, the type, and the stability of the localized modes. Because of the coupled effects of the contact interaction and the dipole-dipole interactions, rich localized modes and their stability nature can exist: when the contact interaction is larger and the dipole-dipole interactions is smaller, a discrete bright breather occurs. In this case, while the on-site interaction can stabilize the discrete breather, the dipole-dipole interactions will destabilize the discrete breather; when both the contact interaction and the dipole-dipole interactions are larger, a discrete kink appears. In this case, both the on-site interaction and the dipole-dipole interactions can stabilize the discrete kink, but the discrete kink is more unstable than the ordinary discrete breather. The predicted results provide a deep insight into the dynamics of blocking, filtering, and transfer of the norm in nonlinear lattices for dipolar condensates.

On some Aspects of Gravitomagnetism and Correction for Perihelion Advance

NASA Astrophysics Data System (ADS)

Rocha, F.; Malheiro, M.; Marinho, R., Jr.

2016-04-01

In 1918 Joseph Lense and Hans Thirring, discovered the gravitomagnetic effect when studied solutions to the Einstein field equations using the weak field and slow motion approximation of rotating systems. They noted that when a body falls towards a massive object in rotation it feels a force perpendicular to its movement. The equations that they obtained were similar to Maxwell’s equations of electromagnetism, now known as Maxwell’s equations for gravitomagnetism. Some authors affirm that the gravitomagnetic effect can cause precession then in this paper we calculate the precession that gravitomagnetic effect cause in Mercury’s perihelion advance. To make this we calculate the field between dipoles to measure the influence that the Sun has on Mercury, taking into account the gravitomagnetic field that the Sun and Mercury produces when they rotate around themselves. In addition, we calculate the ratio of the dipole force (of all solar system planet’s) and the Newton’s gravitational force to see how much is smaller.

Magnetohydrodynamic simulations of hypersonic flow over a cylinder using axial- and transverse-oriented magnetic dipoles.

PubMed

Guarendi, Andrew N; Chandy, Abhilash J

2013-01-01

Numerical simulations of magnetohydrodynamic (MHD) hypersonic flow over a cylinder are presented for axial- and transverse-oriented dipoles with different strengths. ANSYS CFX is used to carry out calculations for steady, laminar flows at a Mach number of 6.1, with a model for electrical conductivity as a function of temperature and pressure. The low magnetic Reynolds number (<1) calculated based on the velocity and length scales in this problem justifies the quasistatic approximation, which assumes negligible effect of velocity on magnetic fields. Therefore, the governing equations employed in the simulations are the compressible Navier-Stokes and the energy equations with MHD-related source terms such as Lorentz force and Joule dissipation. The results demonstrate the ability of the magnetic field to affect the flowfield around the cylinder, which results in an increase in shock stand-off distance and reduction in overall temperature. Also, it is observed that there is a noticeable decrease in drag with the addition of the magnetic field.

Preparation and Luminescence Properties of Ca9NaZn(PO4)7:Dy3+ Single-Phase White Light-Emitting Phosphor

NASA Astrophysics Data System (ADS)

Zhu, Daoyun; Liao, Min; Mu, Zhongfei; Wu, Fugen

2018-05-01

Dy3+-doped Ca9NaZn(PO4)7 has been synthesized by high-temperature solid-state reaction. X-ray diffraction analysis revealed that the obtained phosphors existed as single phase. Doping with Dy3+ at low concentration had no obvious effect on the crystal structure of the host. Dy3+-doped samples showed strong emission at approximately 480 nm and 571 nm under excitation at 350 nm. The blue and yellow emissions showed almost the peak intensity. The combination of blue and yellow light formed white light. The color coordinates (0.323, 0.372) of the composite light are located in the white light region. The optimum doping concentration of Dy3+ ions was experimentally determined to be 10 mol.%. The concentration quenching mechanism was ascertained to be electric dipole-dipole interaction among Dy3+ ions. The obtained phosphors exhibited good thermal stability. These results indicate potential applications as single-phase white light-emitting phosphors.

Structural phase transitions in isotropic magnetic elastomers

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

Meilikhov, E. Z., E-mail: meilikhov@yandex.ru; Farzetdinova, R. M.

Magnetic elastomers represent a new type of materials that are “soft” matrices with “hard” magnetic granules embedded in them. The elastic forces of the matrix and the magnetic forces acting between granules are comparable in magnitude even under small deformations. As a result, these materials acquire a number of new properties; in particular, their mechanical and/or magnetic characteristics can depend strongly on the polymer matrix filling with magnetic particles and can change under the action of an external magnetic field, pressure, and temperature. To describe the properties of elastomers, we use a model in which the interaction of magnetic granulesmore » randomly arranged in space with one another is described in the dipole approximation by the distribution function of dipole fields, while their interaction with the matrix is described phenomenologically. A multitude of deformation, magnetic-field, and temperature effects that are described in this paper and are quite accessible to experimental observation arise within this model.« less

Magnetohydrodynamic Simulations of Hypersonic Flow over a Cylinder Using Axial- and Transverse-Oriented Magnetic Dipoles

PubMed Central

Guarendi, Andrew N.; Chandy, Abhilash J.

2013-01-01

Numerical simulations of magnetohydrodynamic (MHD) hypersonic flow over a cylinder are presented for axial- and transverse-oriented dipoles with different strengths. ANSYS CFX is used to carry out calculations for steady, laminar flows at a Mach number of 6.1, with a model for electrical conductivity as a function of temperature and pressure. The low magnetic Reynolds number (≪1) calculated based on the velocity and length scales in this problem justifies the quasistatic approximation, which assumes negligible effect of velocity on magnetic fields. Therefore, the governing equations employed in the simulations are the compressible Navier-Stokes and the energy equations with MHD-related source terms such as Lorentz force and Joule dissipation. The results demonstrate the ability of the magnetic field to affect the flowfield around the cylinder, which results in an increase in shock stand-off distance and reduction in overall temperature. Also, it is observed that there is a noticeable decrease in drag with the addition of the magnetic field. PMID:24307870

Absolute shielding scales for Al, Ga, and In and revised nuclear magnetic dipole moments of {sup 27}Al, {sup 69}Ga, {sup 71}Ga, {sup 113}In, and {sup 115}In nuclei

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

Antušek, A., E-mail: andrej.antusek@stuba.sk; Holka, F., E-mail: filip.holka@stuba.sk

2015-08-21

We present coupled cluster calculations of NMR shielding constants of aluminum, gallium, and indium in water-ion clusters. In addition, relativistic and dynamical corrections and the influence of the second solvation shell are evaluated. The final NMR shielding constants define new absolute shielding scales, 600.0 ± 4.1 ppm, 2044.4 ± 31.4 ppm, and 4507.7 ± 63.7 ppm for aluminum, gallium, and indium, respectively. The nuclear magnetic dipole moments for {sup 27}Al, {sup 69}Ga, {sup 71}Ga, {sup 113}In, and {sup 115}In isotopes are corrected by combining the computed shielding constants with experimental NMR frequencies. The absolute magnitude of the correction increases alongmore » the series and for indium isotopes it reaches approximately −8.0 × 10{sup −3} of the nuclear magneton.« less

Quantifying the influence of flow asymmetries on glottal sound sources in speech

NASA Astrophysics Data System (ADS)

Erath, Byron; Plesniak, Michael

2008-11-01

Human speech is made possible by the air flow interaction with the vocal folds. During phonation, asymmetries in the glottal flow field may arise from flow phenomena (e.g. the Coanda effect) as well as from pathological vocal fold motion (e.g. unilateral paralysis). In this study, the effects of flow asymmetries on glottal sound sources were investigated. Dynamically-programmable 7.5 times life-size vocal fold models with 2 degrees-of-freedom (linear and rotational) were constructed to provide a first-order approximation of vocal fold motion. Important parameters (Reynolds, Strouhal, and Euler numbers) were scaled to physiological values. Normal and abnormal vocal fold motions were synthesized, and the velocity field and instantaneous transglottal pressure drop were measured. Variability in the glottal jet trajectory necessitated sorting of the data according to the resulting flow configuration. The dipole sound source is related to the transglottal pressure drop via acoustic analogies. Variations in the transglottal pressure drop (and subsequently the dipole sound source) arising from flow asymmetries are discussed.

Thermal helium clusters at 3.2 Kelvin in classical and semiclassical simulations

NASA Astrophysics Data System (ADS)

Schulte, J.

1993-03-01

The thermodynamic stability of4He4-13 at 3.2 K is investigated with the classical Monte Carlo method, with the semiclassical path-integral Monte Carlo (PIMC) method, and with the semiclassical all-order many-body method. In the all-order many-body simulation the dipole-dipole approximation including short-range correction is used. The resulting stability plots are discussed and related to recent TOF experiments by Stephens and King. It is found that with classical Monte Carlo of course the characteristics of the measured mass spectrum cannot be resolved. With PIMC, switching on more and more quantum mechanics. by raising the number of virtual time steps results in more structure in the stability plot, but this did not lead to sufficient agreement with the TOF experiment. Only the all-order many-body method resolved the characteristic structures of the measured mass spectrum, including magic numbers. The result shows the influence of quantum statistics and quantum mechanics on the stability of small neutral helium clusters.

Doppler-Zeeman mapping of the magnetic CP star HD 215441

NASA Astrophysics Data System (ADS)

Khokhlova, V. L.; Vasilchenko, D. V.; Stepanov, V. V.; Tsymbal, V. V.

1997-07-01

The method of Vasilchenko et al. (1996) is used to obtain a Doppler-Zeeman map of the magnetic CP star HD 215441. The magnetic field is approximated by a magnetic dipole that is arbitrarily shifted from the star center. The solution of the inverse problem yields the dipole parameters and the maps of Si, Ti, Cr, and Fe abundance anomalies; the coordinates of local magnetic vectors on the star surface are computed. A comparison of the distribution of abundance anomalies and the magnetic-field configuration reveals that in the region where the magnetic-field lines are vertical (near the magnetic pole), Si, Ti and Cr are highly deficient, while the Fe enhancement is strongest. In the regions where the magnetic-field lines are horizontal (near the magnetic equator), Si, Ti and Cr show the greatest overabundance. In these regions, the Fe abundance is also slightly enhanced and exhibits, as it were, a secondary maximum. The factors that limit the accuracy of Doppler-Zeeman mapping are reviewed.

Metamaterial-enhanced coupling between magnetic dipoles for efficient wireless power transfer

NASA Astrophysics Data System (ADS)

Urzhumov, Yaroslav; Smith, David R.

2011-05-01

Nonradiative coupling between conductive coils is a candidate mechanism for wireless energy transfer applications. In this paper we propose a power relay system based on a near-field metamaterial superlens and present a thorough theoretical analysis of this system. We use time-harmonic circuit formalism to describe all interactions between two coils attached to external circuits and a slab of anisotropic medium with homogeneous permittivity and permeability. The fields of the coils are found in the point-dipole approximation using Sommerfeld integrals which are reduced to standard special functions in the long-wavelength limit. We show that, even with a realistic magnetic loss tangent of order 0.1, the power transfer efficiency with the slab can be an order of magnitude greater than free-space efficiency when the load resistance exceeds a certain threshold value. We also find that the volume occupied by the metamaterial between the coils can be greatly compressed by employing magnetic permeability with a large anisotropy ratio.

Waveguide quantum electrodynamics in squeezed vacuum

NASA Astrophysics Data System (ADS)

You, Jieyu; Liao, Zeyang; Li, Sheng-Wen; Zubairy, M. Suhail

2018-02-01

We study the dynamics of a general multiemitter system coupled to the squeezed vacuum reservoir and derive a master equation for this system based on the Weisskopf-Wigner approximation. In this theory, we include the effect of positions of the squeezing sources which is usually neglected in the previous studies. We apply this theory to a quasi-one-dimensional waveguide case where the squeezing in one dimension is experimentally achievable. We show that while dipole-dipole interaction induced by ordinary vacuum depends on the emitter separation, the two-photon process due to the squeezed vacuum depends on the positions of the emitters with respect to the squeezing sources. The dephasing rate, decay rate, and the resonance fluorescence of the waveguide-QED in the squeezed vacuum are controllable by changing the positions of emitters. Furthermore, we demonstrate that the stationary maximum entangled NOON state for identical emitters can be reached with arbitrary initial state when the center-of-mass position of the emitters satisfies certain conditions.

Split-orientation-modulated plasmon coupling in disk/sector dimers

NASA Astrophysics Data System (ADS)

Zhu, Xupeng; Chen, Yiqin; Shi, Huimin; Zhang, Shi; Liu, Quanhui; Duan, Huigao

2017-06-01

The coupled asymmetric plasmonic nanostructures allow more compact nanophotonics integration and easier optical control in practical applications, such as directional scattering and near-field control. Here, we carried out a systematic and in-depth study on the plasmonic coupling of an asymmetric gold disk/sector dimer, and investigated the light-matter interaction in such an asymmetric coupled complex nanostructures. The results demonstrated that the positions and the intensity of plasmon resonance peak as well as the spatial distribution of electric fields around the surface in the coupled disk/sector dimer can be tuned by changing the azimuth angle of the gold sector. Based on Simpson-Peterson approximation, we proposed a model to understand the obtained plasmon properties of asymmetric coupled disk/sector dimers by introducing an offset parameter between the geometry center and dipole center of the sector. The experimental results agree well with the simulations. Our study provides an insight to tune the plasmon coupling behavior via adjusting the plasmon dipole center position in coupling systems.

Radiating dipole model of interference induced in spacecraft circuitry by surface discharges

NASA Technical Reports Server (NTRS)

Metz, R. N.

1984-01-01

Spacecraft in geosynchronous orbit can be charged electrically to high voltages by interaction with the space plasma. Differential charging of spacecraft surfaces leads to arc and blowoff discharging. The discharges are thought to upset interior, computer-level circuitry. In addition to capacitive or electrostatic effects, significant inductive and less significant radiative effects of these discharges exist and can be modeled in a dipole approximation. Flight measurements suggest source frequencies of 5 to 50 MHz. Laboratory tests indicate source current strengths of several amperes. Electrical and magnetic fields at distances of many centimeters from such sources can be as large as tens of volts per meter and meter squared, respectively. Estimates of field attenuation by spacecraft walls and structures suggest that interior fields may be appreciable if electromagnetic shielding is much thinner than about 0.025 mm (1 mil). Pickup of such fields by wires and cables interconnecting circuit components could be a source of interference signals of several volts amplitude.

Dipole excitation of surface plasmon on a conducting sheet: Finite element approximation and validation

NASA Astrophysics Data System (ADS)

Maier, Matthias; Margetis, Dionisios; Luskin, Mitchell

2017-06-01

We formulate and validate a finite element approach to the propagation of a slowly decaying electromagnetic wave, called surface plasmon-polariton, excited along a conducting sheet, e.g., a single-layer graphene sheet, by an electric Hertzian dipole. By using a suitably rescaled form of time-harmonic Maxwell's equations, we derive a variational formulation that enables a direct numerical treatment of the associated class of boundary value problems by appropriate curl-conforming finite elements. The conducting sheet is modeled as an idealized hypersurface with an effective electric conductivity. The requisite weak discontinuity for the tangential magnetic field across the hypersurface can be incorporated naturally into the variational formulation. We carry out numerical simulations for an infinite sheet with constant isotropic conductivity embedded in two spatial dimensions; and validate our numerics against the closed-form exact solution obtained by the Fourier transform in the tangential coordinate. Numerical aspects of our treatment such as an absorbing perfectly matched layer, as well as local refinement and a posteriori error control are discussed.

The combined effects of forward masking by noise and high click rate on monaural and binaural human auditory nerve and brainstem potentials.

PubMed

Pratt, Hillel; Polyakov, Andrey; Bleich, Naomi; Mittelman, Naomi

2004-07-01

To study effects of forward masking and rapid stimulation on human monaurally- and binaurally-evoked brainstem potentials and suggest their relation to synaptic fatigue and recovery and to neuronal action potential refractoriness. Auditory brainstem evoked potentials (ABEPs) were recorded from 12 normally- and symmetrically hearing adults, in response to each click (50 dB nHL, condensation and rarefaction) in a train of nine, with an inter-click interval of 11 ms, that followed a white noise burst of 100 ms duration (50 dB nHL). Sequences of white noise and click train were repeated at a rate of 2.89 s(-1). The interval between noise and first click in the train was 2, 11, 22, 44, 66 or 88 ms in different runs. ABEPs were averaged (8000 repetitions) using a dwell time of 25 micros/address/channel. The binaural interaction components (BICs) of ABEPs were derived and the single, centrally located equivalent dipoles of ABEP waves I and V and of the BIC major wave were estimated. The latencies of dipoles I and V of ABEP, their inter-dipole interval and the dipole magnitude of component V were significantly affected by the interval between noise and clicks and by the serial position of the click in the train. The latency and dipole magnitude of the major BIC component were significantly affected by the interval between noise and clicks. Interval from noise and the click's serial position in the train interacted to affect dipole V latency, dipole V magnitude, BIC latencies and the V-I inter-dipole latency difference. Most of the effects were fully apparent by the first few clicks in the train, and the trend (increase or decrease) was affected by the interval between noise and clicks. The changes in latency and magnitude of ABEP and BIC components with advancing position in the click train and the interactions of click position in the train with the intervals from noise indicate an interaction of fatigue and recovery, compatible with synaptic depletion and replenishing, respectively. With the 2 ms interval between noise and the first click in the train, neuronal action potential refractoriness may also be involved.

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

Escartín, J. M.; CNRS, UMR5152, F-31062 Toulouse Cedex; Theory of Condensed Matter Group, Cavendish Laboratory, University of Cambridge, J.J. Thomson Avenue, Cambridge CB3 0HE

Time-Dependent Density-Functional Theory (TDDFT) is a well-established theoretical approach to describe and understand irradiation processes in clusters and molecules. However, within the so-called adiabatic local density approximation (ALDA) to the exchange-correlation (xc) potential, TDDFT can show insufficiencies, particularly in violently dynamical processes. This is because within ALDA the xc potential is instantaneous and is a local functional of the density, which means that this approximation neglects memory effects and long-range effects. A way to go beyond ALDA is to use Time-Dependent Current-Density-Functional Theory (TDCDFT), in which the basic quantity is the current density rather than the density as in TDDFT.more » This has been shown to offer an adequate account of dissipation in the linear domain when the Vignale-Kohn (VK) functional is used. Here, we go beyond the linear regime and we explore this formulation in the time domain. In this case, the equations become very involved making the computation out of reach; we hence propose an approximation to the VK functional which allows us to calculate the dynamics in real time and at the same time to keep most of the physics described by the VK functional. We apply this formulation to the calculation of the time-dependent dipole moment of Ca, Mg and Na{sub 2}. Our results show trends similar to what was previously observed in model systems or within linear response. In the non-linear domain, our results show that relaxation times do not decrease with increasing deposited excitation energy, which sets some limitations to the practical use of TDCDFT in such a domain of excitations.« less

Enhancement of linear/nonlinear optical responses of molecular vibrations using metal nanoantennas

NASA Astrophysics Data System (ADS)

Morichika, Ikki; Kusa, Fumiya; Takegami, Akinobu; Ashihara, Satoshi

2017-04-01

Plasmonic enhancements of optical near-fields with metal nanostructures offer extensive potential for amplifying lightmatter interactions. We analytically formulate the enhancement of linear and nonlinear optical responses of molecular vibrations through resonant nanoantennas, based on a coupled-dipole model. We apply the formulae to evaluation of signal enhancement factors in the antenna-enhanced vibrational spectroscopy.

Schottky-contact plasmonic dipole rectenna concept for biosensing.

PubMed

Alavirad, Mohammad; Mousavi, Saba Siadat; Roy, Langis; Berini, Pierre

2013-02-25

Nanoantennas are key optical components for several applications including photodetection and biosensing. Here we present an array of metal nano-dipoles supporting surface plasmon polaritons (SPPs) integrated into a silicon-based Schottky-contact photodetector. Incident photons coupled to the array excite SPPs on the Au nanowires of the antennas which decay by creating "hot" carriers in the metal. The hot carriers may then be injected over the potential barrier at the Au-Si interface resulting in a photocurrent. High responsivities of 100 mA/W and practical minimum detectable powers of -12 dBm should be achievable in the infra-red (1310 nm). The device was then investigated for use as a biosensor by computing its bulk and surface sensitivities. Sensitivities of ∼ 250 nm/RIU (bulk) and ∼ 8 nm/nm (surface) in water are predicted. We identify the mode propagating and resonating along the nanowires of the antennas, we apply a transmission line model to describe the performance of the antennas, and we extract two useful formulas to predict their bulk and surface sensitivities. We prove that the sensitivities of dipoles are much greater than those of similar monopoles and we show that this difference comes from the gap in dipole antennas where electric fields are strongly enhanced.

Relationship between the mobility of phosphocholine headgroups of liposomes and the hydrophobicity at the membrane interface: a characterization with spectrophotometric measurements.

PubMed

Shimanouchi, Toshinori; Sasaki, Masashi; Hiroiwa, Azusa; Yoshimoto, Noriko; Miyagawa, Kazuya; Umakoshi, Hiroshi; Kuboi, Ryoichi

2011-11-01

In this study, we investigated the dynamics of a membrane interface of liposomes prepared by eight zwitterionic phosphatidylcholines in terms of their headgroup mobility, with spectroscopic methods such as dielectric dispersion analysis (DDA), fluorescence spectroscopy. The DDA measurement is based on the response of the permanent dipole moment to a driving electric field and could give the information on the axial rotational Brownian motion of a headgroup with the permanent dipole moment. This motion depended on kinds of phospholipids, the diameter of the liposomes, and the temperature. The activation energy required to overcome the intermolecular force between headgroups of phospholipids depended on the strength of the interaction between headgroups such as hydrogen bonds and/or dipole-dipole interaction. Hydration at the phosphorous group of phospholipid and the molecular order of lipid membrane impaired the interaction between headgroups. Furthermore, the hydrophobicity of membrane surface increased parallel to the increase in headgroup mobility. It is, therefore, concluded that hydration of headgroup promoted its mobility to make the membrane surface hydrophobic. The lipid membrane in liquid crystalline phase or the lipid membrane with the larger curvature was more hydrophobic. Copyright © 2011 Elsevier B.V. All rights reserved.

The electrostatics of solvent and membrane interfaces and the role of electronic polarizability

NASA Astrophysics Data System (ADS)

Vorobyov, Igor; Allen, Toby W.

2010-05-01

The electrostatics of solvent and lipid bilayer interfaces are investigated with the aim of understanding the interaction of ions and charged peptides with biological membranes. We overcome the lacking dielectric response of hydrocarbon by carrying out atomistic molecular dynamics simulations using a polarizable model. For air-solvent or solvent-solvent interfaces, the effect of polarizability itself is small, yet changes in the fixed atomic charge distribution are responsible for substantial changes in the potential. However, when electrostatics is probed by finite solutes, a cancellation of dominant quadrupolar terms from the macroscopic and microscopic (solute-solvent) interfaces eliminates this dependence and leads to small net contributions to partitioning thermodynamics. In contrast, the membrane dipole potential exhibits considerable dependence on lipid electronic polarizability, due to its dominant dipolar contribution. We report the dipole potential for a polarizable lipid hydrocarbon membrane model of 480-610 mV, in better accord with experimental measurements.

Response of North Atlantic Ocean Chlorophyll a to the Change of Atlantic Meridional Overturning Circulation

NASA Astrophysics Data System (ADS)

Zhang, Min; Zhang, Yuanling; Shu, Qi; Zhao, Chang; Wang, Gang; Wu, Zhaohua; Qiao, Fangli

2017-04-01

Changes in marine phytoplankton are a vital component in global carbon cycling. Despite this far-reaching importance, the variable trend in phytoplankton and its response to climate variability remain unclear. This work presents the spatiotemporal evolution of the chlorophyll a trend in the North Atlantic Ocean by using merged ocean color products for the period 1997-2016. We find a dipole pattern between the subpolar gyre and the Gulf Stream path,and chlorophyll a trend signal propagatedalong the opposite direction of the North Atlantic Current. Such a dipole pattern and opposite propagation of chlorophyll a signal are consistent with the recent distinctive signature of the slowdown of the Atlantic MeridionalOverturning Circulation (AMOC). It is suggested that the spatiotemporal evolution of chlorophyll a during the two most recent decades is a part of the multidecadal variation and regulated byAMOC, which could be used as an indicator of AMOC variations.

Imaging Live Drosophila Brain with Two-Photon Fluorescence Microscopy

NASA Astrophysics Data System (ADS)

Ahmed, Syeed Ehsan

Two-photon fluorescence microscopy is an imaging technique which delivers distinct benefits for in vivo cellular and molecular imaging. Cyclic adenosine monophosphate (cAMP), a second messenger molecule, is responsible for triggering many physiological changes in neural system. However, the mechanism by which this molecule regulates responses in neuron cells is not yet clearly understood. When cAMP binds to a target protein, it changes the structure of that protein. Therefore, studying this molecular structure change with fluorescence resonance energy transfer (FRET) imaging can shed light on the cAMP functioning mechanism. FRET is a non-radiative dipole-dipole coupling which is sensitive to small distance change in nanometer scale. In this study we have investigated the effect of dopamine in cAMP dynamics in vivo. In our study two-photon fluorescence microscope was used for imaging mushroom bodies inside live Drosophila melanogaster brain and we developed a method for studying the change in cyclic AMP level.

SEPs to finger joint input lack the N20-P20 response that is evoked by tactile inputs: contrast between cortical generators in areas 3b and 2 in humans.

PubMed

Desmedt, J E; Ozaki, I

1991-01-01

A method using a DC servo motor is described to produce brisk angular movements at finger interphalangeal joints in humans. Small passive flexions of 2 degrees elicited sizable somatosensory evoked potentials (SEPs) starting with a contralateral positive P34 parietal response thought to reflect activation of a radial equivalent dipole generator in area 2 which receives joint inputs. By contrast, electric stimulation of tactile (non-joint) inputs from the distal phalanx evoked the usual contralateral negative N20 reflecting a tangential equivalent dipole generator in area 3b. Finger joint inputs also evoked a precentral positivity equivalent to the P22 of motor area 4, and a large frontal negativity equivalent to N30. It is suggested that natural stimulation allows human SEP components to be differentiated in conjunction with distinct cortical somatotopic projections.

Anomalous spectral correlations between SERS enhancement and far-field optical responses in roughened Au mesoparticles

NASA Astrophysics Data System (ADS)

Huang, Yu; Chen, Yun; Gao, Weixiang; Yang, Zhengxuan; Wang, Lingling

2018-04-01

Depending on the experimental conditions and plasmonic systems, the correlations between near-field surface enhanced Raman scattering (SERS) behaviors and far-field optical responses have sometimes been accepted directly, or argued, or explored. In this work, we have numerically demonstrated the anomalous spectral correlations between the near- and far-field properties for roughened Au mesoparticles. As a counterexample, it is witnessed that the dipole extinction peak of the mesoparticles may mislead us in seeking favorable SERS performance. The simple Rayleigh scattering spectra can also be misguided in the presence of dark modes. For roughened mesoparticles with a moderate size here, the huge near-field enhancement is a synergistic result of the overall dark quadrupole mode and the substructural bonding dipole coupling. The conclusions demonstrated here would be of general interest to the field of plasmonics, especially the optimization of single-particle SERS substrates.

Comment on “Error made in reports of main field decay”

NASA Astrophysics Data System (ADS)

IAGA Working Group V-MOD on Geomagnetic Field Modeling,; Maus, Stefan; Macmillan, Susan

2004-09-01

As the International Association of Geomagnetism and Aeronomy (IAGA) Working Group on Geomagnetic Field Modeling (http://www.ngdc.noaa.gov/IAGA/vmod/), responsible for the International Geomagnetic Reference Field (IGRF) [Macmillan et al., 2003], we would like to comment on the Forum article by Wallace H.Campbell (Eos,85(16),20 April 2004). Campbell claims that reports of dipole decay at a special session held at the AGU 2003 Fall Meeting were misleading due to an incorrect choice of the coordinate system for the spherical harmonic analysis (SHA) of the geomagnetic field used for the IGRF the model on which the decay calculation was based.Campbell alleges that the dipole moment of a spherical harmonic expansion depends on the choice of the origin of the coordinate system. In his textbook on geomagnetism, Campbell goes one step further in asserting that, without changing the origin, the process of “tilting the analysis axis to align with the geomagnetic axis…would enhance the dipole term at the expense of the higher multipoles” [Campbell, 2003].

Dipole-modified graphene with ultrahigh gas sensibility

NASA Astrophysics Data System (ADS)

Jia, Ruokun; Xie, Peng; Feng, Yancong; Chen, Zhuo; Umar, Ahmad; Wang, Yao

2018-05-01

This study reports the supramolecular assembly of functional graphene-based materials with ultrahigh gas sensing performances which are induced by charge transfer enhancement. Two typical Donor-π-Accepter (D-π-A) structure molecules 4-aminoquinoline (4AQ, μ = 3.17 Debye) and 4-hydroxyquinoline (4HQ, μ = 1.98 Debye), with different charge transfer enhancing effects, were selected to modify reduce oxide graphene (rGO) via supramolecular assembly. Notably, compared to the 4HQ-rGO, the 4AQ-rGO exhibits more significant increase of gas response (Ra/Rg = 3.79) toward 10 ppm NO2, which is ascribed to the larger dipole moment (μ) of 4AQ and hence the more intensive enhancing effect of charge transfer on the interface of rGO. Meanwhile, 4AQ-rGO sensors also reveal superior comprehensive gas sensing performances, including excellent gas sensing selectivity, linearity, repeatability and stability. It is believed that the present work demonstrates an effective supramolecular approach of modifying rGO with strong dipoles to significantly improve gas sensing properties of graphene-based materials.

Microscopic multiphonon approach to spectroscopy in the neutron-rich oxygen region

NASA Astrophysics Data System (ADS)

De Gregorio, G.; Knapp, F.; Lo Iudice, N.; Veselý, P.

2018-03-01

Background: A fairly rich amount of experimental spectroscopic data have disclosed intriguing properties of the nuclei in the region of neutron rich oxygen isotopes up to the neutron dripline. They, therefore, represent a unique laboratory for studying the evolution of nuclear structure away from the stability line. Purpose: We intend to give an exhaustive microscopic description of low and high energy spectra, dipole response, weak, and electromagnetic properties of the even 22O and the odd 23O and 23F. Method: An equation of motion phonon method generates an orthonormal basis of correlated n -phonon states (n =0 ,1 ,2 ,⋯ ) built of constituent Tamm-Dancoff phonons. This basis is adopted to solve the full eigenvalue equations in even nuclei and to construct an orthonormal particle-core basis for the eigenvalue problem in odd nuclei. No approximations are involved and the Pauli principle is taken into full account. The method is adopted to perform self-consistent, parameter free, calculations using an optimized chiral nucleon-nucleon interaction in a space encompassing up to two-phonon basis states. Results: The computed spectra in 22O and 23O and the dipole cross section in 22O are in overall agreement with the experimental data. The calculation describes poorly the spectrum of 23F. Conclusions: The two-phonon configurations play a crucial role in the description of spectra and transitions. The large discrepancies concerning the spectra of 23F are ultimately traced back to the large separation between the Hartree-Fock levels belonging to different major shells. We suggest that a more compact single particle spectrum is needed and can be generated by a new chiral potential which includes explicitly the contribution of the three-body forces.

Analysis of heating, ventilation, and air conditioning ducts as a radio frequency communication channel

NASA Astrophysics Data System (ADS)

Nikitin, Pavel Viktorovich

2002-01-01

A typical HVAC duct system is a network of interconnected hollow metal pipes which can serve as waveguides and carry electromagnetic waves. This work presents an analysis of this system as a radio frequency communication channel. Two main parts of the analysis include channel modelling and antenna design. The propagation modelling approach used here is based on the waveguide mode theory and employs the transfer matrix method to describe propagation through various cascaded HVAC elements. This allows one to model the channel response in the frequency domain. Impulse response characteristics of the ducts are also analyzed in this work. The approximate transfer matrices of cylindrical straight sections, bends, and tapers are derived analytically. The transforming properties of cylindrical T-junctions are analyzed experimentally. Antenna designs in waveguides and free-space are different. In waveguides, mode excitation characteristics are important as well as the impedance match. The criteria for antenna design in waveguides are presented here. Antennas analyzed in this work are monopole antennas, dipole antennas, and antenna arrays. The developed model can predict both channel response and antenna characteristics for a given geometry and dimensions of the duct system and the antennas. The model is computationally efficient and can potentially be applied to duct systems of multiple story buildings. The accuracy of the model has been validated with extensive experimental measurements on real HVAC ducts.

Comment on “Modeling of opposition effects with ensembles of clusters: Interplay of various scattering mechanisms” by Elena V. Petrova, Victor P. Tishkovets, Klaus Jockers, 2007 [Icarus 188, 233 245

NASA Astrophysics Data System (ADS)

Shkuratov, Yuriy G.; Zubko, Evgenij S.

2008-04-01

We show that the mechanism called "near-field effect" [e.g., Petrova, E.V., Tishkovets, V.P., Jockers, K., 2007. Icarus 188, 233-245], which is used to explain wide-phase-angle negative polarization branch observed for planetary regoliths and cometary comas, is not realistic as it contradicts laboratory experiments and results of modeling with discrete dipole approximation calculations.

Characterization of magnetic force microscopy probe tip remagnetization for measurements in external in-plane magnetic fields

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

Weis, Tanja; Engel, Dieter; Ehresmann, Arno

2008-12-15

A quantitative analysis of magnetic force microscopy (MFM) images taken in external in-plane magnetic fields is difficult because of the influence of the magnetic field on the magnetization state of the magnetic probe tip. We prepared calibration samples by ion bombardment induced magnetic patterning with a topographically flat magnetic pattern magnetically stable in a certain external magnetic field range for a quantitative characterization of the MFM probe tip magnetization in point-dipole approximation.

Collisional Histories of Comets and Trojan Asteroids: Insights from Forsterite and Enstatite Impact Studies

NASA Technical Reports Server (NTRS)

Lederer. S. M.; Jensen, E. A.; Wooden, D. H.; Lindsay, S. S.; Smith, D. C.; Cintala, M. J.; Nakamura-Messenger, K.; Keller, L. P.

2012-01-01

Impacts into forsterite and orthoenstatite at speeds typically encountered by comets demonstrate that shock imparted by collisions is detectable in the infrared signatures of their dust. The spectral signatures can be traced to physical alterations in their crystalline structures, as observed in TEM imaging and modeled using a dipole approximation. These results yield tantalizing insights into the collisional history of our solar system, as well as the history of individual comets and Trojan asteroids.

Surface electrical properties experiment. Part 2: Theory of radio-frequency interferometry in geophysical subsurface probing

NASA Technical Reports Server (NTRS)

Kong, J. A.; Tsang, L.

1974-01-01

The radiation fields due to a horizontal electric dipole laid on the surface of a stratified medium were calculated using a geometrical optics approximation, a modal approach, and direct numerical integration. The solutions were obtained from the reflection coefficient formulation and written in integral forms. The calculated interference patterns are compared in terms of the usefulness of the methods used to obtain them. Scattering effects are also discussed and all numerical results for anisotropic and isotropic cases are presented.

Nuclear magnetic shielding in boronlike ions

NASA Astrophysics Data System (ADS)

Volchkova, A. M.; Varentsova, A. S.; Zubova, N. A.; Agababaev, V. A.; Glazov, D. A.; Volotka, A. V.; Shabaev, V. M.; Plunien, G.

2017-10-01

The relativistic treatment of the nuclear magnetic shielding effect in boronlike ions is presented. The leading-order contribution of the magnetic-dipole hyperfine interaction is calculated. Along with the standard second-order perturbation theory expression, the solutions of the Dirac equation in the presence of magnetic field are employed. All methods are found to be in agreement with each other and with the previous calculations for hydrogenlike and lithiumlike ions. The effective screening potential is used to account approximately for the interelectronic interaction.

Free-standing bimetallic nanorings and nanoring arrays made by on-wire lithography.

PubMed

Liusman, Cipto; Li, Shuzhou; Chen, Xiaodong; Wei, Wei; Zhang, Hua; Schatz, George C; Boey, Freddy; Mirkin, Chad A

2010-12-28

This paper describes a new strategy for synthesizing free-standing bimetallic nanorings and nanoring arrays based upon on-wire lithography and a galvanic replacement reaction. The strategy allows one to tune the diameter, length, and therefore aspect ratio of the nanorings. In addition, it can be used to produce arrays of nanorings in high yield with control over number and spacing. Spectroscopic studies and discrete dipole approximation calculations show that nanoring dimers exhibit greater surface enhanced Raman scattering than the analogous nanodisk dimers.

Terahertz response of dipolar impurities in polar liquids: On anomalous dielectric absorption of protein solutions

NASA Astrophysics Data System (ADS)

Matyushov, Dmitry V.

2010-02-01

A theory of radiation absorption by dielectric mixtures is presented. The coarse-grained formulation is based on the wave-vector-dependent correlation functions of molecular dipoles of the host polar liquid and a density structure factor of the solutes. A nonlinear dependence of the dielectric absorption coefficient on the solute concentration is predicted and originates from the mutual polarization of the liquid surrounding the solutes by the collective field of the solute dipoles aligned along the radiation field. The theory is applied to terahertz absorption of hydrated saccharides and proteins. While the theory gives an excellent account of the observations for saccharides, without additional assumptions and fitting parameters, experimental absorption coefficient of protein solutions significantly exceeds theoretical calculations with dipole moment of the bare protein assigned to the solute and shows a peak against the protein concentration. A substantial polarization of protein’s hydration shell, resulting in a net dipole moment, is required to explain the disagreement between theory and experiment. When the correlation function of the total dipole moment of the protein with its hydration shell from numerical simulations is used in the analytical model, an absorption peak, qualitatively similar to that seen in experiment, is obtained. The existence and position of the peak are sensitive to the specifics of the protein-protein interactions. Numerical testing of the theory requires the combination of dielectric and small-angle scattering measurements. The calculations confirm that “elastic ferroelectric bag” of water shells observed in previous numerical simulations is required to explain terahertz dielectric measurements.

Incorporating Phase-Dependent Polarizability in Non-Additive Electrostatic Models for Molecular Dynamics Simulations of the Aqueous Liquid-Vapor Interface.

PubMed

Bauer, Brad A; Warren, G Lee; Patel, Sandeep

2009-02-10

We discuss a new classical water force field that explicitly accounts for differences in polarizability between liquid and vapor phases. The TIP4P-QDP (4-point transferable intermolecular potential with charge dependent-polarizability) force field is a modification of the original TIP4P-FQ fluctuating charge water force field of Rick et al.(1) that self-consistently adjusts its atomic hardness parameters via a scaling function dependent on the M-site charge. The electronegativity (χ) parameters are also scaled in order to reproduce condensed-phase dipole moments of comparable magnitude to TIP4P-FQ. TIP4P-QDP is parameterized to reproduce experimental gas-phase and select condensed-phase properties. The TIP4P-QDP water model possesses a gas phase polarizability of 1.40 Å(3) and gas-phase dipole moment of 1.85 Debye, in excellent agreement with experiment and high-level ab initio predictions. The liquid density of TIP4P-QDP is 0.9954(±0.0002) g/cm(3) at 298 K and 1 atmosphere, and the enthalpy of vaporization is 10.55(±0.12) kcal/mol. Other condensed-phase properties such as the isobaric heat capacity, isothermal compressibility, and diffusion constant are also calculated within reasonable accuracy of experiment and consistent with predictions of other current state-of-the-art water force fields. The average molecular dipole moment of TIP4P-QDP in the condensed phase is 2.641(±0.001) Debye, approximately 0.02 Debye higher than TIP4P-FQ and within the range of values currently surmised for the bulk liquid. The dielectric constant, ε = 85.8 ± 1.0, is 10% higher than experiment. This is reasoned to be due to the increase in the condensed phase dipole moment over TIP4P-FQ, which estimates ε remarkably well. Radial distribution functions for TIP4P-QDP and TIP4P-FQ show similar features, with TIP4P-QDP showing slightly reduced peak heights and subtle shifts towards larger distance interactions. Since the greatest effects of the phase-dependent polarizability are anticipated in regions with both liquid and vapor character, interfacial simulations of TIP4P-QDP were performed and compared to TIP4P-FQ, a static polarizability analog. Despite similar features in density profiles such as the position of the GDS and interfacial width, enhanced dipole moments are observed for the TIP4P-QDP interface and onset of the vapor phase. Water orientational profiles show an increased preference (over TIP4P-FQ) in the orientation of the permanent dipole vector of the molecule within the interface; an enhanced z-induced dipole moment directly results from this preference. Hydrogen bond formation is lower, on average, in the bulk for TIP4P-QDP than TIP4P-FQ. However, the average number of hydrogen bonds formed by TIP4P-QDP in the interface exceeds that of TIP4P-FQ, and observed hydrogen bond networks extend further into the gaseous region. The TIP4P-QDP interfacial potential, calculated to be -11.98(±0.08) kcal/mol, is less favorable than that for TIP4P-FQ by approximately 2% as a result of a diminished quadrupole contribution. Surface tension is calculated within a 1.3% reduction from the experimental value. Results reported demonstrate TIP4P-QDP as a model comparable to the popular TIP4P-FQ while accounting for a physical effect previously neglected by other water models. Further refinements to this model, as well as future applications are discussed.

Incorporating Phase-Dependent Polarizability in Non-Additive Electrostatic Models for Molecular Dynamics Simulations of the Aqueous Liquid-Vapor Interface

PubMed Central

Bauer, Brad A.; Warren, G. Lee; Patel, Sandeep

2012-01-01

We discuss a new classical water force field that explicitly accounts for differences in polarizability between liquid and vapor phases. The TIP4P-QDP (4-point transferable intermolecular potential with charge dependent-polarizability) force field is a modification of the original TIP4P-FQ fluctuating charge water force field of Rick et al.1 that self-consistently adjusts its atomic hardness parameters via a scaling function dependent on the M-site charge. The electronegativity (χ) parameters are also scaled in order to reproduce condensed-phase dipole moments of comparable magnitude to TIP4P-FQ. TIP4P-QDP is parameterized to reproduce experimental gas-phase and select condensed-phase properties. The TIP4P-QDP water model possesses a gas phase polarizability of 1.40 Å3 and gas-phase dipole moment of 1.85 Debye, in excellent agreement with experiment and high-level ab initio predictions. The liquid density of TIP4P-QDP is 0.9954(±0.0002) g/cm3 at 298 K and 1 atmosphere, and the enthalpy of vaporization is 10.55(±0.12) kcal/mol. Other condensed-phase properties such as the isobaric heat capacity, isothermal compressibility, and diffusion constant are also calculated within reasonable accuracy of experiment and consistent with predictions of other current state-of-the-art water force fields. The average molecular dipole moment of TIP4P-QDP in the condensed phase is 2.641(±0.001) Debye, approximately 0.02 Debye higher than TIP4P-FQ and within the range of values currently surmised for the bulk liquid. The dielectric constant, ε = 85.8 ± 1.0, is 10% higher than experiment. This is reasoned to be due to the increase in the condensed phase dipole moment over TIP4P-FQ, which estimates ε remarkably well. Radial distribution functions for TIP4P-QDP and TIP4P-FQ show similar features, with TIP4P-QDP showing slightly reduced peak heights and subtle shifts towards larger distance interactions. Since the greatest effects of the phase-dependent polarizability are anticipated in regions with both liquid and vapor character, interfacial simulations of TIP4P-QDP were performed and compared to TIP4P-FQ, a static polarizability analog. Despite similar features in density profiles such as the position of the GDS and interfacial width, enhanced dipole moments are observed for the TIP4P-QDP interface and onset of the vapor phase. Water orientational profiles show an increased preference (over TIP4P-FQ) in the orientation of the permanent dipole vector of the molecule within the interface; an enhanced z-induced dipole moment directly results from this preference. Hydrogen bond formation is lower, on average, in the bulk for TIP4P-QDP than TIP4P-FQ. However, the average number of hydrogen bonds formed by TIP4P-QDP in the interface exceeds that of TIP4P-FQ, and observed hydrogen bond networks extend further into the gaseous region. The TIP4P-QDP interfacial potential, calculated to be -11.98(±0.08) kcal/mol, is less favorable than that for TIP4P-FQ by approximately 2% as a result of a diminished quadrupole contribution. Surface tension is calculated within a 1.3% reduction from the experimental value. Results reported demonstrate TIP4P-QDP as a model comparable to the popular TIP4P-FQ while accounting for a physical effect previously neglected by other water models. Further refinements to this model, as well as future applications are discussed. PMID:23133341

Modified Coulomb-Dipole Theory for 2e Photoionization

NASA Technical Reports Server (NTRS)

2004-01-01

In the light of recent experiment on 2e photoionization of Li near threshold, we have considered a modification of the Coulomb-dipole theory, retaining the basic assumption that the threshold is dominated by asymmetric events in phase space [implies r(sub 1), k(sub 1)) greater than or equal to 2(r(sub 2), k(sub )]. In this region [in a collinear model, 2/r(sub 12) approached + 2/(r(sub 1)+r(sub 2)] the interaction reduces to V(rIsub 1) is greater than or equal to 2r(sub 2) is identically equal to [(-Z/r(sub 2)-(A-1)/r(sub 1)] + [(-2r(sub 2)/r(sub 1 exp 2)] is identically equal to V(sub c)+[V(sub d)]. For two electron emission Z = 2, thus both electrons see a Coulomb potential (V(sub c)) asymptotically, albeit each seeing a different charge. The residual potential (V(sub d)) is dipole in character. Writing the total psi = psi (sub c) + psi(sub d) = delta psi, and noting that. (T+V(sub c)-E)psy(sub c) = 0 and (T+V(sub c))psi(sub d) = 0 can be solved exactly, we find, substituting psi into the complete Schrod. Eq., that delta psi = -(H-E)(exp -1)(V(sub d) psi(sub 0)+V(sub c psi (sub 1). Using the fact that the absolute value of V(sub c) is much more than the absolute value of V(sub d) in almost all of configuration space, we can replace H by H(sub 0) in 9H-E)(exp -1) to obtain an improved approximation psi (improved) = psi(sub c) + psi(sub d) -(H(sub 0)-E)(exp -1) (V(sub c) psi (sub 0) + V(sub c) psi(sub 1). Here's the Green's function (H(sub 0)-E)(exp -1), can be exhibited explicitly, but the last term in psi (improved) is small, compared to the first two terms. Inserting them into the transition matrix element, which one handles in the usual way, we obtain in the limit E approaches 0, the threshold law: Q(E) alpha E + M(E)E(exp 5/4) + higher order (Eq. 1a). The modulation function, M(E), is a well-defined (but very non-trivial integral, but it is expected to be well approximated by a sinusoidal function containing a dipole phase term (M(E) = c sin[alpha log (E) + micron] (Eq. 1b). Experimental results show definite modulations, and are well fitted by Eqs (1).

The effects of seasonal and diurnal variations in the Earth's magnetic dipole orientation on solar wind-magnetosphere-ionosphere coupling

NASA Astrophysics Data System (ADS)

Cnossen, Ingrid; Wiltberger, Michael; Ouellette, Jeremy E.

2012-11-01

The angle μ between the geomagnetic dipole axis and the geocentric solar magnetospheric (GSM) z axis, sometimes called the “dipole tilt,” varies as a function of UT and season. Observations have shown that the cross-polar cap potential tends to maximize near the equinoxes, when on average μ = 0, with smaller values observed near the solstices. This is similar to the well-known semiannual variation in geomagnetic activity. We use numerical model simulations to investigate the role of two possible mechanisms that may be responsible for the influence of μ on the magnetosphere-ionosphere system: variations in the coupling efficiency between the solar wind and the magnetosphere and variations in the ionospheric conductance over the polar caps. Under southward interplanetary magnetic field (IMF) conditions, variations in ionospheric conductance at high magnetic latitudes are responsible for 10-30% of the variations in the cross-polar cap potential associated with μ, but variations in solar wind-magnetosphere coupling are more important and responsible for 70-90%. Variations in viscous processes contribute slightly to this, but variations in the reconnection rate with μ are the dominant cause. The variation in the reconnection rate is primarily the result of a variation in the length of the section of the separator line along which relatively strong reconnection occurs. Changes in solar wind-magnetosphere coupling also affect the field-aligned currents, but these are influenced as well by variations in the conductance associated with variations in μ, more so than the cross-polar cap potential. This may be the case for geomagnetic activity too.

TD-CI simulation of the electronic optical response of molecules in intense fields II: comparison of DFT functionals and EOM-CCSD.

PubMed

Sonk, Jason A; Schlegel, H Bernhard

2011-10-27

Time-dependent configuration interaction (TD-CI) simulations can be used to simulate molecules in intense laser fields. TD-CI calculations use the excitation energies and transition dipoles calculated in the absence of a field. The EOM-CCSD method provides a good estimate of the field-free excited states but is rather expensive. Linear-response time-dependent density functional theory (TD-DFT) is an inexpensive alternative for computing the field-free excitation energies and transition dipoles needed for TD-CI simulations. Linear-response TD-DFT calculations were carried out with standard functionals (B3LYP, BH&HLYP, HSE2PBE (HSE03), BLYP, PBE, PW91, and TPSS) and long-range corrected functionals (LC-ωPBE, ωB97XD, CAM-B3LYP, LC-BLYP, LC-PBE, LC-PW91, and LC-TPSS). These calculations used the 6-31G(d,p) basis set augmented with three sets of diffuse sp functions on each heavy atom. Butadiene was employed as a test case, and 500 excited states were calculated with each functional. Standard functionals yield average excitation energies that are significantly lower than the EOM-CC, while long-range corrected functionals tend to produce average excitation energies slightly higher. Long-range corrected functionals also yield transition dipoles that are somewhat larger than EOM-CC on average. The TD-CI simulations were carried out with a three-cycle Gaussian pulse (ω = 0.06 au, 760 nm) with intensities up to 1.26 × 10(14) W cm(-2) directed along the vector connecting the end carbons. The nonlinear response as indicated by the residual populations of the excited states after the pulse is far too large with standard functionals, primarily because the excitation energies are too low. The LC-ωPBE, LC-PBE, LC-PW91, and LC-TPSS long-range corrected functionals produce responses comparable to EOM-CC.

The interplay of protein and solvent picosecond dynamics: Experimental and theoretical studies

NASA Astrophysics Data System (ADS)

He, Yunfen

Terahertz gap is located between microwaves and infrared. THz-TDS is based on the generation of subpicosecond terahertz pulses using ultrashort laser pulses with pulse durations of a few femtoseconds. From the spectroscopic point of view terahertz radiation excites the low frequency vibrations of molecules. Terahertz spectroscopy provides a new way to study protein dynamics in this critical frequency range. The strong temperature dependence of molecular flexibility near 200 K for proteins and polynucleotides hydrated above 30% by weight, dynamical transition, is one of the most significant phenomena of biomolecular dynamics. Measurements of the dynamical transition were performed for native, fully denatured and unstructured polypeptides using THz-TDS. The results reveal that the dynamical transition is independent of either tertiary or secondary structure. The transition are also found for shorter chain alanine peptides down to penta-alanine, which indicates that a quantitative predictive theory for the temperature dependence lies in the understanding of the interaction of the side chains of the poly peptide or poly nucleotide with the biological water. The far infrared vibrational modes can be calculated using harmonic or anharmonic normal mode analysis, and the resulting Density of States (DOS) strongly resembles the measured absorbance. A large contrast in the terahertz dielectric response between oxidized and reduced cytochrome c has lready been observed experimentally. This large contrast has been associated with a change in the collective structural motions that related to protein flexibility. Molecular simulation results from quasiharmonic analysis and dipole-dipole correlation analysis are compared with the measurements to determine the relative contribution of correlated motions and diffusive motions to the measured dielectric response. The measured hydration dependence is reproduced by hydration dependence of quasiharmonic normal modes, but these modes calculations do not reproduce the oxidation dependence. Whereas dipole-dipole correlation analysis reproduces the oxidation dependence at the lowest hydration level, but surprisingly do not capture the hydration dependence. These results suggest that the hydration dependence in the THz response does in fact arise from changes in the vibrational modes, and the oxidation dependence arises from relaxational motions.

Chiral separation and twin-beam photonics

NASA Astrophysics Data System (ADS)

Bradshaw, David S.; Andrews, David L.

2016-03-01

It is well-known that, in a homogeneous fluid medium, most optical means that afford discrimination between molecules of opposite handedness are intrinsically weak effects. The reason is simple: the wide variety of origins for differential response commonly feature real or virtual electronic transitions that break a parity condition. Despite being electric dipole allowed, they manifest the chirality of the material in which they occur by breaking a selection rule that would otherwise preclude the simultaneous involvement of magnetic dipole or electric quadrupole forms of coupling. Although the latter are typically weaker than electric dipole effects by several orders of magnitude, it is the involvement of these weak forms of interaction that are responsible for chiral sensitivity. There have been a number of attempts to cleverly exploit novel optical configurations to enhance the relative magnitude - and hence potentially the efficiency - of chiral discrimination. The prospect of success in any such venture is enticing, because of the huge impact that such an advance might be expected to have in the health, food and medical sectors. Some of these proposals have utilized mirror reflection, and others surface plasmon coupling, or optical binding methods. Several recent works in the literature have drawn attention to a further possibility: the deployment of optical beam interference as a means to achieve chiral separations of sizeable extent. In this paper the underlying theory is fully developed to identify the true scope and limitations of such an approach.

Ultrasensitive two-color fluorescence probes for dipole potential in phospholipid membranes

PubMed Central

Klymchenko, Andrey S.; Duportail, Guy; Mély, Yves; Demchenko, Alexander P.

2003-01-01

The principle of electrochromic modulation of excited-state intramolecular proton-transfer reaction was applied for the design of fluorescence probes with high two-color sensitivity to dipole potential, Ψd, in phospholipid bilayers. We report on the effect of Ψd variation on excitation and fluorescence spectra of two new 3-hydroxyflavone probes, which possess opposite orientations of the fluorescent moiety in the lipid bilayer. The dipole potential in the bilayer was modulated by the addition of 6-ketocholestanol or phloretin and by substitution of dimyristoyl phosphatidylcholine lipid with its ether analog 1,2-di-o-tetradecyl-sn-glycero-3-phosphocholine, and its value was estimated by the reference styryl dye 1-(3-sulfonatopropyl)-4-{β[2-(di-n-octylamino)-6-naphthyl]vinyl}pyridinium betaine. We demonstrate that after Ψd changes, the probe orienting in the bilayer similarly to the reference dye shows similar shifts in the excitation spectra, whereas the probe with the opposite orientation shows the opposite shifts. The new observation is that the response of 3-hydroxyflavone probes to Ψd in excitation spectra is accompanied by and quantitatively correlated with dramatic changes of relative intensities of the two well separated emission bands that belong to the initial normal and the product tautomer forms of the excited-state intramolecular proton-transfer reaction. This provides a strong response to Ψd by change in emission color. PMID:12972636

Solvated dissipative electro-elastic network model of hydrated proteins

NASA Astrophysics Data System (ADS)

Martin, Daniel

2013-03-01

Elastic network models coarse grain proteins into a network of residue beads connected by springs. We add dissipative dynamics to this mechanical system by applying overdamped Langevin equations of motion to normal-mode vibrations of the network. In addition, the network is made heterogeneous and softened at the protein surface by accounting for hydration of the ionized residues. Solvation changes the network Hessian in two ways. Diagonal solvation terms soften the spring constants and off-diagonal dipole-dipole terms correlate displacements of the ionized residues. The model is used to formulate the response functions of the electrostatic potential and electric field appearing in theories of redox reactions and spectroscopy. We also formulate the dielectric response of the protein and find that solvation of the surface ionized residues leads to a slow relaxation peak in the dielectric loss spectrum, about two orders of magnitude slower than the main peak of protein relaxation. Finally, the solvated network is used to formulate the allosteric response of the protein to ion binding. The global thermodynamics of ion binding is not strongly affected by the network solvation, but it dramatically enhances conformational changes in response to placing a charge at the a the active site.

Solvated dissipative electro-elastic network model of hydrated proteins

NASA Astrophysics Data System (ADS)

Martin, Daniel R.; Matyushov, Dmitry V.

2012-10-01

Elastic network models coarse grain proteins into a network of residue beads connected by springs. We add dissipative dynamics to this mechanical system by applying overdamped Langevin equations of motion to normal-mode vibrations of the network. In addition, the network is made heterogeneous and softened at the protein surface by accounting for hydration of the ionized residues. Solvation changes the network Hessian in two ways. Diagonal solvation terms soften the spring constants and off-diagonal dipole-dipole terms correlate displacements of the ionized residues. The model is used to formulate the response functions of the electrostatic potential and electric field appearing in theories of redox reactions and spectroscopy. We also formulate the dielectric response of the protein and find that solvation of the surface ionized residues leads to a slow relaxation peak in the dielectric loss spectrum, about two orders of magnitude slower than the main peak of protein relaxation. Finally, the solvated network is used to formulate the allosteric response of the protein to ion binding. The global thermodynamics of ion binding is not strongly affected by the network solvation, but it dramatically enhances conformational changes in response to placing a charge at the active site of the protein.

Effect of AMOC collapse on ENSO in a high resolution general circulation model

NASA Astrophysics Data System (ADS)

Williamson, Mark S.; Collins, Mat; Drijfhout, Sybren S.; Kahana, Ron; Mecking, Jennifer V.; Lenton, Timothy M.

2018-04-01

We look at changes in the El Niño Southern Oscillation (ENSO) in a high-resolution eddy-permitting climate model experiment in which the Atlantic Meridional Circulation (AMOC) is switched off using freshwater hosing. The ENSO mode is shifted eastward and its period becomes longer and more regular when the AMOC is off. The eastward shift can be attributed to an anomalous eastern Ekman transport in the mean equatorial Pacific ocean state. Convergence of this transport deepens the thermocline in the eastern tropical Pacific and increases the temperature anomaly relaxation time, causing increased ENSO period. The anomalous Ekman transport is caused by a surface northerly wind anomaly in response to the meridional sea surface temperature dipole that results from switching the AMOC off. In contrast to a previous study with an earlier version of the model, which showed an increase in ENSO amplitude in an AMOC off experiment, here the amplitude remains the same as in the AMOC on control state. We attribute this difference to variations in the response of decreased stochastic forcing in the different models, which competes with the reduced damping of temperature anomalies. In the new high-resolution model, these effects approximately cancel resulting in no change in amplitude.

Dipole oscillator strengths, dipole properties and dispersion energies for SiF4

NASA Astrophysics Data System (ADS)

Kumar, Ashok; Kumar, Mukesh; Meath, William J.

2003-01-01

A recommended isotropic dipole oscillator strength distribution (DOSD) has been constructed for the silicon tetrafluoride (SiF4) molecule through the use of quantum mechanical constraint techniques and experimental dipole oscillator strength data. The constraints are furnished by experimental molar refractivity data and the Thomas-Reiche-Kuhn sum rule. The DOSD is used to evaluate a variety of isotropic dipole oscillator strength sums, logarithmic dipole oscillator strength sums and mean excitation energies for the molecule. A pseudo-DOSD for SiF4 is also presented which is used to obtain reliable results for the isotropic dipole-dipole dispersion energy coefficients C6, for the interaction of SiF4 with itself and with 43 other species and the triple-dipole dispersion energy coefficient C9 for (SiF4)3.

High-frequency response of subwavelength-structured metals in the petahertz domain.

PubMed

Weiner, J; Nunes, Frederico D

2008-12-22

Electromagnetic plane waves, incident on and reflecting from a dielectric-conductor interface, set up a standing wave in the dielectric with the B-field adjacent to the conductor. It is shown here how the harmonic time variation of this B-field induces an E-field and a conduction current J (c) within the skin depth of a real metal; and that at frequencies in the visible and near-infrared range, the imaginary term sigmai of the complex conductivity sigma = sigma(r) + isigma(i) dominates the optical response. Continuity conditions of the E-field through the surface together with the in-quadrature response of the conductivity determine the phase relation between the incident E-M field and J(c). If slits or grooves are milled into the metal surface, a displacement current in the dielectric gap and oscillating charge dipoles at the structure edges are established in quadrature phase with incident field. These dipoles radiate into the aperture and launch surface waves from the edges. They are the principle source of light transmission through the apertures.

A polarizable dipole-dipole interaction model for evaluation of the interaction energies for N-H···O=C and C-H···O=C hydrogen-bonded complexes.

PubMed

Li, Shu-Shi; Huang, Cui-Ying; Hao, Jiao-Jiao; Wang, Chang-Sheng

2014-03-05

In this article, a polarizable dipole-dipole interaction model is established to estimate the equilibrium hydrogen bond distances and the interaction energies for hydrogen-bonded complexes containing peptide amides and nucleic acid bases. We regard the chemical bonds N-H, C=O, and C-H as bond dipoles. The magnitude of the bond dipole moment varies according to its environment. We apply this polarizable dipole-dipole interaction model to a series of hydrogen-bonded complexes containing the N-H···O=C and C-H···O=C hydrogen bonds, such as simple amide-amide dimers, base-base dimers, peptide-base dimers, and β-sheet models. We find that a simple two-term function, only containing the permanent dipole-dipole interactions and the van der Waals interactions, can produce the equilibrium hydrogen bond distances compared favorably with those produced by the MP2/6-31G(d) method, whereas the high-quality counterpoise-corrected (CP-corrected) MP2/aug-cc-pVTZ interaction energies for the hydrogen-bonded complexes can be well-reproduced by a four-term function which involves the permanent dipole-dipole interactions, the van der Waals interactions, the polarization contributions, and a corrected term. Based on the calculation results obtained from this polarizable dipole-dipole interaction model, the natures of the hydrogen bonding interactions in these hydrogen-bonded complexes are further discussed. Copyright © 2013 Wiley Periodicals, Inc.

Linking the historical and chemical definitions of diabatic states for charge and excitation energy transfer reactions in condensed phase.

PubMed

Pavanello, Michele; Neugebauer, Johannes

2011-10-07

Marcus theory of electron transfer (ET) and Förster theory of excitation energy transfer (EET) rely on the Condon approximation and the theoretical availability of initial and final states of ET and EET reactions, often called diabatic states. Recently [Subotnik et al., J. Chem. Phys. 130, 234102 (2009)], diabatic states for practical calculations of ET and EET reactions were defined in terms of their interactions with the surrounding environment. However, from a purely theoretical standpoint, the definition of diabatic states must arise from the minimization of the dynamic couplings between the trial diabatic states. In this work, we show that if the Condon approximation is valid, then a minimization of the derived dynamic couplings leads to corresponding diabatic states for ET reactions taking place in solution by diagonalization of the dipole moment matrix, which is equivalent to a Boys localization algorithm; while for EET reactions in solution, diabatic states are found through the Edmiston-Ruedenberg localization algorithm. In the derivation, we find interesting expressions for the environmental contribution to the dynamic coupling of the adiabatic states in condensed-phase processes. In one of the cases considered, we find that such a contribution is trivially evaluable as a scalar product of the transition dipole moment with a quantity directly derivable from the geometry arrangement of the nuclei in the molecular environment. Possibly, this has applications in the evaluation of dynamic couplings for large scale simulations. © 2011 American Institute of Physics

Screening of charged impurities as a possible mechanism for conductance change in graphene gas sensing

NASA Astrophysics Data System (ADS)

Liang, Sang-Zi; Chen, Gugang; Harutyunyan, Avetik R.; Sofo, Jorge O.

2014-09-01

In carbon nanotube and graphene gas sensing, the measured conductance change after the sensor is exposed to target molecules has been traditionally attributed to carrier density change due to charge transfer between the sample and the adsorbed molecule. However, this explanation has many problems when it is applied to graphene: The increased amount of Coulomb impurities should lead to decrease in carrier mobility which was not observed in many experiments, carrier density is controlled by the gate voltage in the experimental setup, and there are inconsistencies in the energetics of the charge transfer. In this paper we explore an alternative mechanism. Charged functional groups and dipolar molecules on the surface of graphene may counteract the effect of charged impurities on the substrate. Because scattering of electrons with these charged impurities has been shown to be the limiting factor in graphene conductivity, this leads to significant changes in the transport behavior. A model for the conductivity is established using the random phase approximation dielectric function of graphene and the first-order Born approximation for scattering. The model predicts optimal magnitudes for the charge and dipole moment which maximally screen a given charged impurity. The dipole screening is shown to be generally weaker than the charge screening although the former becomes more effective with higher gate voltage away from the charge neutrality point. The model also predicts that with increasing amount of adsorbates, the charge impurities eventually become saturated and additional adsorption always lead to decreasing conductivity.

Chiral NNLOsat descriptions of nuclear multipole resonances within the random-phase approximation

NASA Astrophysics Data System (ADS)

Wu, Q.; Hu, B. S.; Xu, F. R.; Ma, Y. Z.; Dai, S. J.; Sun, Z. H.; Jansen, G. R.

2018-05-01

We study nuclear multipole resonances in the framework of the random-phase approximation by using the chiral potential NNLOsat. This potential includes two- and three-body terms that have been simultaneously optimized to low-energy nucleon-nucleon scattering data and selected nuclear structure data. Our main focuses have been the isoscalar monopole, isovector dipole, and isoscalar quadrupole resonances of the closed-shell nuclei, 4He, O 16 ,22 ,24 , and Ca,4840. These resonance modes have been widely observed in experiment. In addition, we use a renormalized chiral potential Vlow-k, based on the N3LO two-body potential by Entem and Machleidt [Phys. Rev. C 68, 041001 (2011), 10.1103/PhysRevC.68.041001]. This introduces a dependency on the cutoff parameter used in the normalization procedure as reported in previous works by other groups. While NNLOsat can reasonably reproduce observed multipole resonances, it is not possible to find a single cutoff parameter for the Vlow-k potential that simultaneously describes the different types of resonance modes. The sensitivity to the cutoff parameter can be explained by missing induced three-body forces in the calculations. Our results for neutron-rich O,2422 show a mixing nature of isoscalar and isovector resonances in the dipole channel at low energies. We predict that 22O and 24O have low-energy isoscalar quadrupole resonances at energies lower than 5 MeV.

Ab initio theoretical study of dipole-bound anions of molecular complexes: (HF)3- and (HF)4- anions

NASA Astrophysics Data System (ADS)

Ramaekers, Riet; Smith, Dayle M. A.; Smets, Johan; Adamowicz, Ludwik

1997-12-01

Ab initio calculations have been performed to determine structures and vertical electron detachment energy (VDE) of the hydrogen fluoride trimer and tetramer anions, (HF)3- and (HF)4-. In these systems the excess electron is bound by the dipole field of the complex. It was determined that, unlike the neutral complexes which prefer the cyclic structures, the equilibrium geometries of the anions have "zig-zag" shapes. For both complexes the predicted VDEs are positive [210 meV and 363 meV for (HF)3- and (HF)4-, respectively], indicating that the anions are stable systems with respect to the vertical electron detachment. These results were obtained at the coupled-cluster level of theory with single, double and triple excitations [CCSD(T) method; the triple-excitation contribution in this method is calculated approximately using the perturbation approach] with the anion geometries obtained using the second-order Møller-Plesset perturbation theory (MP2) method. The same approach was also used to determine the adiabatic electron affinities (AEA) of (HF)3 and (HF)4. In addition to the electronic contribution, we also calculated the contributions (using the harmonic approximation) resulting from different zero-point vibration energies of the neutral and anionic clusters. The calculations predicted that while the AEA of (HF)3 is positive (44 meV), the AEA for (HF)4 is marginally negative (-16 meV). This suggests that the (HF)3- anion should be a stable system, while the (HF)4- is probably metastable.

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

NASA Astrophysics Data System (ADS)

Sahoo, B. K.; Singh, Yashpal

2017-06-01

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

Field tuning the g factor in InAs nanowire double quantum dots.

PubMed

Schroer, M D; Petersson, K D; Jung, M; Petta, J R

2011-10-21

We study the effects of magnetic and electric fields on the g factors of spins confined in a two-electron InAs nanowire double quantum dot. Spin sensitive measurements are performed by monitoring the leakage current in the Pauli blockade regime. Rotations of single spins are driven using electric-dipole spin resonance. The g factors are extracted from the spin resonance condition as a function of the magnetic field direction, allowing determination of the full g tensor. Electric and magnetic field tuning can be used to maximize the g-factor difference and in some cases altogether quench the electric-dipole spin resonance response, allowing selective single spin control. © 2011 American Physical Society

Regularized quasinormal modes for plasmonic resonators and open cavities

NASA Astrophysics Data System (ADS)

Kamandar Dezfouli, Mohsen; Hughes, Stephen

2018-03-01

Optical mode theory and analysis of open cavities and plasmonic particles is an essential component of optical resonator physics, offering considerable insight and efficiency for connecting to classical and quantum optical properties such as the Purcell effect. However, obtaining the dissipative modes in normalized form for arbitrarily shaped open-cavity systems is notoriously difficult, often involving complex spatial integrations, even after performing the necessary full space solutions to Maxwell's equations. The formal solutions are termed quasinormal modes, which are known to diverge in space, and additional techniques are frequently required to obtain more accurate field representations in the far field. In this work, we introduce a finite-difference time-domain technique that can be used to obtain normalized quasinormal modes using a simple dipole-excitation source, and an inverse Green function technique, in real frequency space, without having to perform any spatial integrations. Moreover, we show how these modes are naturally regularized to ensure the correct field decay behavior in the far field, and thus can be used at any position within and outside the resonator. We term these modes "regularized quasinormal modes" and show the reliability and generality of the theory by studying the generalized Purcell factor of dipole emitters near metallic nanoresonators, hybrid devices with metal nanoparticles coupled to dielectric waveguides, as well as coupled cavity-waveguides in photonic crystals slabs. We also directly compare our results with full-dipole simulations of Maxwell's equations without any approximations, and show excellent agreement.

Adimensional theory of shielding in ultracold collisions of dipolar rotors

NASA Astrophysics Data System (ADS)

González-Martínez, Maykel L.; Bohn, John L.; Quéméner, Goulven

2017-09-01

We investigate the electric field shielding of ultracold collisions of dipolar rotors, initially in their first rotational excited state, using an adimensional approach. We establish a map of good and bad candidates for efficient evaporative cooling based on this shielding mechanism, by presenting the ratio of elastic over quenching processes as a function of a rescaled rotational constant B ˜=B /sE3 and a rescaled electric field F ˜=d F /B . B ,d ,F ,andsE 3 are respectively the rotational constant, the full electric dipole moment of the molecules, the applied electric field, and a characteristic dipole-dipole energy. We identify two groups of bi-alkali-metal dipolar molecules. The first group, including RbCs, NaK, KCs, LiK, NaRb, LiRb, NaCs, and LiCs, is favorable with a ratio over 1000 at collision energies equal to (or even higher than) their characteristic dipolar energy. The second group, including LiNa and KRb, is not favorable. More generally, for molecules well described by Hund's case b, our adimensional study provides the conditions of efficient evaporative cooling. The range of appropriate rescaled rotational constant and rescaled field is approximately B ˜≥108 and 3.25 ≤F ˜≤3.8 , with a maximum ratio reached for F ˜≃3.4 for a given B ˜. We also discuss the importance of the electronic van der Waals interaction on the adimensional character of our study.

Simulations of Emerging Magnetic Flux. II. The Formation of Unstable Coronal Flux Ropes and the Initiation of Coronal Mass Ejections

NASA Technical Reports Server (NTRS)

Leake, James E.; Linton, Mark G.; Antiochos, Spiro K.

2014-01-01

We present results from three-dimensional magnetohydrodynamic simulations of the emergence of a twisted convection zone flux tube into a pre-existing coronal dipole field. As in previous simulations, following the partial emergence of the sub-surface flux into the corona, a combination of vortical motions and internal magnetic reconnection forms a coronal flux rope. Then, in the simulations presented here, external reconnection between the emerging field and the pre-existing dipole coronal field allows further expansion of the coronal flux rope into the corona. After sufficient expansion, internal reconnection occurs beneath the coronal flux rope axis, and the flux rope erupts up to the top boundary of the simulation domain (approximately 36 Mm above the surface).We find that the presence of a pre-existing field, orientated in a direction to facilitate reconnection with the emerging field, is vital to the fast rise of the coronal flux rope. The simulations shown in this paper are able to self-consistently create many of the surface and coronal signatures used by coronal mass ejection (CME) models. These signatures include surface shearing and rotational motions, quadrupolar geometry above the surface, central sheared arcades reconnecting with oppositely orientated overlying dipole fields, the formation of coronal flux ropes underlying potential coronal field, and internal reconnection which resembles the classical flare reconnection scenario. This suggests that proposed mechanisms for the initiation of a CME, such as "magnetic breakout," are operating during the emergence of new active regions.

Spin-flip isovector giant resonances from the 90Zr(n,p)90Y reaction at 198 MeV

NASA Astrophysics Data System (ADS)

Raywood, K. J.; Spicer, B. M.; Yen, S.; Long, S. A.; Moinester, M. A.; Abegg, R.; Alford, W. P.; Celler, A.; Drake, T. E.; Frekers, D.; Green, P. E.; Häusser, O.; Helmer, R. L.; Henderson, R. S.; Hicks, K. H.; Jackson, K. P.; Jeppesen, R. G.; King, J. D.; King, N. S.; Miller, C. A.; Officer, V. C.; Schubank, R.; Shute, G. G.; Vetterli, M.; Watson, J.; Yavin, A. I.

1990-06-01

Doubly differential cross sections of the reaction 90Zr(n,p)90Y have been measured at 198 MeV for excitations up to 38 MeV in the residual nucleus. An overall resolution of 1.3 MeV was achieved. The spectra show qualitative agreement in shape and magnitude with recent random phase approximation calculations; however, all of the calculations underestimate the high excitation region of the spectra. A multipole decomposition of the data has been performed using differential cross sections calculated in the distorted-wave impulse approximation. An estimate of the Gamow-Teller strength in the reaction is given. The isovector spin-flip dipole giant resonance has been identified and there is also an indication of isovector monopole strength.

Electron-impact excitation of diatomic hydride cations II: OH+ and SH+

NASA Astrophysics Data System (ADS)

Hamilton, James R.; Faure, Alexandre; Tennyson, Jonathan

2018-05-01

R-matrix calculations combined with the adiabatic-nuclei-rotation and Coulomb-Born approximations are used to compute electron-impact rotational rate coefficients for two open-shell diatomic cations of astrophysical interest: the hydoxyl and sulphanyl ions, OH+ and SH+. Hyperfine resolved rate coefficients are deduced using the infinite-order-sudden approximation. The propensity rule ΔF = Δj = ΔN = ±1 is observed, as is expected for cations with a large dipole moment. A model for OH+ excitation in the Orion Bar photon-dominated region is presented which nicely reproduces Herschel observations for an electron fraction xe = 10-4 and an OH+ column density of 3 × 1013 cm-2. Electron-impact electronic excitation cross-sections and rate coefficients for the ions are also presented.

The rollup of a vortex layer near a wall

NASA Technical Reports Server (NTRS)

Jimenez, Javier; Orlandi, Paolo

1993-01-01

The behavior of an inviscid vortex layer of non-zero thickness near a wall is studied, both through direct numerical simulation of the two-dimensional vorticity equation at high Reynolds numbers, and using an approximate ordinary nonlinear integro-differential equation which is satisfied in the limit of a thin layer under long-wavelength perturbations. For appropriate initial conditions the layer rolls up and breaks into compact vortices which move along the wall at constant speed. Because of the effect of the wall, they correspond to equilibrium counter-rotating vortex dipoles. This breakup can be related to the disintegration of the initial conditions of the approximate nonlinear dispersive equation into solitary waves. The study is motivated by the formation of longitudinal vortices from vortex sheets in the wall region of a turbulent channel.

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

Fedorovich, S V; Protsenko, I E

We report the results of numerical modelling of emission of a two-level atom near a metal nanoparticle under resonant interaction of light with plasmon modes of the particle. Calculations have been performed for different polarisations of light by a dipole approximation method and a complex multipole method. Depending on the distance between a particle and an atom, the contribution of the nonradiative process of electron tunnelling from a two-level atom into a particle, which is calculated using the quasi-classical approximation, has been taken into account and assessed. We have studied spherical gold and silver particles of different diameters (10 –more » 100 nm). The rates of electron tunnelling and of spontaneous decay of the excited atomic state are found. The results can be used to develop nanoscale plasmonic emitters, lasers and photodetectors. (nanooptics)« less

Interaction between two point-like charges in nonlinear electrostatics

NASA Astrophysics Data System (ADS)

Breev, A. I.; Shabad, A. E.

2018-01-01

We consider two point-like charges in electrostatic interaction within the framework of a nonlinear model, associated with QED, that provides finiteness of their field energy. We find the common field of the two charges in a dipole-like approximation, where the separation between them R is much smaller than the observation distance r : with the linear accuracy with respect to the ratio R / r, and in the opposite approximation, where R≫ r, up to the term quadratic in the ratio r / R. The consideration proposes the law a+b R^{1/3} for the energy, when the charges are close to one another, R→ 0. This leads to the singularity of the force between them to be R^{-2/3}, which is weaker than the Coulomb law, R^{-2}.