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.

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}.

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.

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

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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

Störmer method for a problem of point injection of charged particles into a magnetic dipole field

NASA Astrophysics Data System (ADS)

Kolesnikov, E. K.

2017-03-01

The problem of point injection of charged particles into a magnetic dipole field was considered. Analytical expressions were obtained by the Störmer method for regions of allowed pulses of charged particles at random points of a dipole field at a set position of the point source of particles. It was found that, for a fixed location of the studied point, there was a specific structure of the coordinate space in the form of a set of seven regions, where the injector location in each region corresponded to a definite form of an allowed pulse region at the studied point. It was shown that the allowed region boundaries in four of the mentioned regions were surfaces of conic section revolution.

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.

Spherical-earth Gravity and Magnetic Anomaly Modeling by Gauss-legendre Quadrature Integration

NASA Technical Reports Server (NTRS)

Vonfrese, R. R. B.; Hinze, W. J.; Braile, L. W.; Luca, A. J. (Principal Investigator)

1981-01-01

The anomalous potential of gravity and magnetic fields and their spatial derivatives on a spherical Earth for an arbitrary body represented by an equivalent point source distribution of gravity poles or magnetic dipoles were calculated. The distribution of equivalent point sources was determined directly from the coordinate limits of the source volume. Variable integration limits for an arbitrarily shaped body are derived from interpolation of points which approximate the body's surface envelope. The versatility of the method is enhanced by the ability to treat physical property variations within the source volume and to consider variable magnetic fields over the source and observation surface. A number of examples verify and illustrate the capabilities of the technique, including preliminary modeling of potential field signatures for Mississippi embayment crustal structure at satellite elevations.

Teaching Ion-Ion, Ion-Dipole, and Dipole-Dipole Interactions

ERIC Educational Resources Information Center

Yoder, Claude H.

1977-01-01

Discusses how electrostatic interactions can be taught quantitatively through Coulomb's Law at a variety of points in a chemistry curriculum. Each type of interaction is shown at both the intramolecular and the inter-"molecular" levels. (MR)

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

Applicability of the single equivalent point dipole model to represent a spatially distributed bio-electrical source

NASA Technical Reports Server (NTRS)

Armoundas, A. A.; Feldman, A. B.; Sherman, D. A.; Cohen, R. J.

2001-01-01

Although the single equivalent point dipole model has been used to represent well-localised bio-electrical sources, in realistic situations the source is distributed. Consequently, position estimates of point dipoles determined by inverse algorithms suffer from systematic error due to the non-exact applicability of the inverse model. In realistic situations, this systematic error cannot be avoided, a limitation that is independent of the complexity of the torso model used. This study quantitatively investigates the intrinsic limitations in the assignment of a location to the equivalent dipole due to distributed electrical source. To simulate arrhythmic activity in the heart, a model of a wave of depolarisation spreading from a focal source over the surface of a spherical shell is used. The activity is represented by a sequence of concentric belt sources (obtained by slicing the shell with a sequence of parallel plane pairs), with constant dipole moment per unit length (circumferentially) directed parallel to the propagation direction. The distributed source is represented by N dipoles at equal arc lengths along the belt. The sum of the dipole potentials is calculated at predefined electrode locations. The inverse problem involves finding a single equivalent point dipole that best reproduces the electrode potentials due to the distributed source. The inverse problem is implemented by minimising the chi2 per degree of freedom. It is found that the trajectory traced by the equivalent dipole is sensitive to the location of the spherical shell relative to the fixed electrodes. It is shown that this trajectory does not coincide with the sequence of geometrical centres of the consecutive belt sources. For distributed sources within a bounded spherical medium, displaced from the sphere's centre by 40% of the sphere's radius, it is found that the error in the equivalent dipole location varies from 3 to 20% for sources with size between 5 and 50% of the sphere's radius. Finally, a method is devised to obtain the size of the distributed source during the cardiac cycle.

Spherical-earth gravity and magnetic anomaly modeling by Gauss-Legendre quadrature integration

NASA Technical Reports Server (NTRS)

Von Frese, R. R. B.; Hinze, W. J.; Braile, L. W.; Luca, A. J.

1981-01-01

Gauss-Legendre quadrature integration is used to calculate the anomalous potential of gravity and magnetic fields and their spatial derivatives on a spherical earth. The procedure involves representation of the anomalous source as a distribution of equivalent point gravity poles or point magnetic dipoles. The distribution of equivalent point sources is determined directly from the volume limits of the anomalous body. The variable limits of integration for an arbitrarily shaped body are obtained from interpolations performed on a set of body points which approximate the body's surface envelope. The versatility of the method is shown by its ability to treat physical property variations within the source volume as well as variable magnetic fields over the source and observation surface. Examples are provided which illustrate the capabilities of the technique, including a preliminary modeling of potential field signatures for the Mississippi embayment crustal structure at 450 km.

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.

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.

Local electric dipole moments: A generalized approach.

PubMed

Groß, Lynn; Herrmann, Carmen

2016-09-30

We present an approach for calculating local electric dipole moments for fragments of molecular or supramolecular systems. This is important for understanding chemical gating and solvent effects in nanoelectronics, atomic force microscopy, and intensities in infrared spectroscopy. Owing to the nonzero partial charge of most fragments, "naively" defined local dipole moments are origin-dependent. Inspired by previous work based on Bader's atoms-in-molecules (AIM) partitioning, we derive a definition of fragment dipole moments which achieves origin-independence by relying on internal reference points. Instead of bond critical points (BCPs) as in existing approaches, we use as few reference points as possible, which are located between the fragment and the remainder(s) of the system and may be chosen based on chemical intuition. This allows our approach to be used with AIM implementations that circumvent the calculation of critical points for reasons of computational efficiency, for cases where no BCPs are found due to large interfragment distances, and with local partitioning schemes other than AIM which do not provide BCPs. It is applicable to both covalently and noncovalently bound systems. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Gas-liquid phase coexistence in quasi-two-dimensional Stockmayer fluids: A molecular dynamics study.

PubMed

Ouyang, Wen-Ze; Xu, Sheng-Hua; Sun, Zhi-Wei

2011-01-07

The Maxwell construction together with molecular dynamics simulation is used to study the gas-liquid phase coexistence of quasi-two-dimensional Stockmayer fluids. The phase coexistence curves and corresponding critical points under different dipole strength are obtained, and the critical properties are calculated. We investigate the dependence of the critical point and critical properties on the dipole strength. When the dipole strength is increased, the abrupt disappearance of the gas-liquid phase coexistence in quasi-two-dimensional Stockmayer fluids is not found. However, if the dipole strength is large enough, it does lead to the formation of very long reversible chains which makes the relaxation of the system very slow and the observation of phase coexistence rather difficult or even impossible.

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.

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.

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.

A new dipolar potential for numerical simulations of polar fluids on the 4D hypersphere

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

Caillol, Jean-Michel, E-mail: Jean-Michel.Caillol@th.u-psud.fr; Trulsson, Martin, E-mail: martin.trulsson@lptms.u-psud.fr

2014-09-28

We present a new method for Monte Carlo or Molecular Dynamics numerical simulations of three-dimensional polar fluids. The simulation cell is defined to be the surface of the northern hemisphere of a four-dimensional (hyper)sphere. The point dipoles are constrained to remain tangent to the sphere and their interactions are derived from the basic laws of electrostatics in this geometry. The dipole-dipole potential has two singularities which correspond to the following boundary conditions: when a dipole leaves the northern hemisphere at some point of the equator, it reappears at the antipodal point bearing the same dipole moment. We derive all themore » formal expressions needed to obtain the thermodynamic and structural properties of a polar liquid at thermal equilibrium in actual numerical simulation. We notably establish the expression of the static dielectric constant of the fluid as well as the behavior of the pair correlation at large distances. We report and discuss the results of extensive numerical Monte Carlo simulations for two reference states of a fluid of dipolar hard spheres and compare these results with previous methods with a special emphasis on finite size effects.« less

A new dipolar potential for numerical simulations of polar fluids on the 4D hypersphere

NASA Astrophysics Data System (ADS)

Caillol, Jean-Michel; Trulsson, Martin

2014-09-01

We present a new method for Monte Carlo or Molecular Dynamics numerical simulations of three-dimensional polar fluids. The simulation cell is defined to be the surface of the northern hemisphere of a four-dimensional (hyper)sphere. The point dipoles are constrained to remain tangent to the sphere and their interactions are derived from the basic laws of electrostatics in this geometry. The dipole-dipole potential has two singularities which correspond to the following boundary conditions: when a dipole leaves the northern hemisphere at some point of the equator, it reappears at the antipodal point bearing the same dipole moment. We derive all the formal expressions needed to obtain the thermodynamic and structural properties of a polar liquid at thermal equilibrium in actual numerical simulation. We notably establish the expression of the static dielectric constant of the fluid as well as the behavior of the pair correlation at large distances. We report and discuss the results of extensive numerical Monte Carlo simulations for two reference states of a fluid of dipolar hard spheres and compare these results with previous methods with a special emphasis on finite size effects.

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.

Gas-liquid coexistence in a system of dipolar soft spheres.

PubMed

Jia, Ran; Braun, Heiko; Hentschke, Reinhard

2010-12-01

The existence of gas-liquid coexistence in dipolar fluids with no other contribution to attractive interaction than dipole-dipole interaction is a basic and open question in the theory of fluids. Here we compute the gas-liquid critical point in a system of dipolar soft spheres subject to an external electric field using molecular dynamics computer simulation. Tracking the critical point as the field strength is approaching zero we find the following limiting values: T(c)=0.063 and ρ(c)=0.0033 (dipole moment μ=1). These values are confirmed by independent simulation at zero field strength.

MHD Stability of Axisymmetric Plasmas In Closed Line Magnetic Fields

NASA Astrophysics Data System (ADS)

Simakov, Andrei N.; Catto, Peter J.; Ramos, Jesus J.; Hastie, R. J.

2003-04-01

The stability of axisymmetric plasmas confined by closed poloidal magnetic field lines is considered. The results are relevant to plasmas in the dipolar fields of stars and planets, as well as the Levitated Dipole Experiment, multipoles, Z pinches and field reversed configurations. The ideal MHD energy principle is employed to study stability of pressure driven Alfvén modes. A point dipole is considered in detail to demonstrate that equilibria exist, which are MHD stable for arbitrary beta. Effects of sound waves and plasma resistivity are investigated next for point dipole equilibria by means of resistive MHD theory.

Change in the frequency and intensity of the spectral lines of a hydrogen-like atom in the field of a point charge

NASA Astrophysics Data System (ADS)

Ovsyannikov, V. D.; Kamenskii, A. A.

2002-03-01

The changes in the wave functions and the energies of a hydrogen-like atom in the static field of a structureless charged particle are calculated in the asymptotic approximation. The corrections to the energy of states, as well as to the dipole matrix elements of radiative transitions caused by the interaction of the atom with the point charge at long range are calculated using the perturbation theory and the Sturm series for a reduced Coulomb Green’s function in parabolic coordinates. The analytical expressions are derived and tables of numerical values of the coefficients of asymptotic series that determine the corrections to the matrix elements and the intensities of transitions of the Lyman and Balmer series are presented.

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.

Elementary Theoretical Forms for the Spatial Power Spectrum of Earth's Crustal Magnetic Field

NASA Technical Reports Server (NTRS)

Voorhies, C.

1998-01-01

The magnetic field produced by magnetization in Earth's crust and lithosphere can be distinguished from the field produced by electric currents in Earth's core because the spatial magnetic power spectrum of the crustal field differs from that of the core field. Theoretical forms for the spectrum of the crustal field are derived by treating each magnetic domain in the crust as the point source of a dipole field. The geologic null-hypothesis that such moments are uncorrelated is used to obtain the magnetic spectrum expected from a randomly magnetized, or unstructured, spherical crust of negligible thickness. This simplest spectral form is modified to allow for uniform crustal thickness, ellipsoidality, and the polarization of domains by an periodically reversing, geocentric axial dipole field from Earth's core. Such spectra are intended to describe the background crustal field. Magnetic anomalies due to correlated magnetization within coherent geologic structures may well be superimposed upon this background; yet representing each such anomaly with a single point dipole may lead to similar spectral forms. Results from attempts to fit these forms to observational spectra, determined via spherical harmonic analysis of MAGSAT data, are summarized in terms of amplitude, source depth, and misfit. Each theoretical spectrum reduces to a source factor multiplied by the usual exponential function of spherical harmonic degree n due to geometric attenuation with attitude above the source layer. The source factors always vary with n and are approximately proportional to n(exp 3) for degrees 12 through 120. The theoretical spectra are therefore not directly proportional to an exponential function of spherical harmonic degree n. There is no radius at which these spectra are flat, level, or otherwise independent of n.

Modeling super-resolution SERS using a T-matrix method to elucidate molecule-nanoparticle coupling and the origins of localization errors

NASA Astrophysics Data System (ADS)

Heaps, Charles W.; Schatz, George C.

2017-06-01

A computational method to model diffraction-limited images from super-resolution surface-enhanced Raman scattering microscopy is introduced. Despite significant experimental progress in plasmon-based super-resolution imaging, theoretical predictions of the diffraction limited images remain a challenge. The method is used to calculate localization errors and image intensities for a single spherical gold nanoparticle-molecule system. The light scattering is calculated using a modification of generalized Mie (T-matrix) theory with a point dipole source and diffraction limited images are calculated using vectorial diffraction theory. The calculation produces the multipole expansion for each emitter and the coherent superposition of all fields. Imaging the constituent fields in addition to the total field provides new insight into the strong coupling between the molecule and the nanoparticle. Regardless of whether the molecular dipole moment is oriented parallel or perpendicular to the nanoparticle surface, the anisotropic excitation distorts the center of the nanoparticle as measured by the point spread function by approximately fifty percent of the particle radius toward to the molecule. Inspection of the nanoparticle multipoles reveals that distortion arises from a weak quadrupole resonance interfering with the dipole field in the nanoparticle. When the nanoparticle-molecule fields are in-phase, the distorted nanoparticle field dominates the observed image. When out-of-phase, the nanoparticle and molecule are of comparable intensity and interference between the two emitters dominates the observed image. The method is also applied to different wavelengths and particle radii. At off-resonant wavelengths, the method predicts images closer to the molecule not because of relative intensities but because of greater distortion in the nanoparticle. The method is a promising approach to improving the understanding of plasmon-enhanced super-resolution experiments.

Fast Electron Correlation Methods for Molecular Clusters without Basis Set Superposition Errors

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

Kamiya, Muneaki; Hirata, So; Valiev, Marat

2008-02-19

Two critical extensions to our fast, accurate, and easy-to-implement binary or ternary interaction method for weakly-interacting molecular clusters [Hirata et al. Mol. Phys. 103, 2255 (2005)] have been proposed, implemented, and applied to water hexamers, hydrogen fluoride chains and rings, and neutral and zwitterionic glycine–water clusters with an excellent result for an initial performance assessment. Our original method included up to two- or three-body Coulomb, exchange, and correlation energies exactly and higher-order Coulomb energies in the dipole–dipole approximation. In this work, the dipole moments are replaced by atom-centered point charges determined so that they reproduce the electrostatic potentials of themore » cluster subunits as closely as possible and also self-consistently with one another in the cluster environment. They have been shown to lead to dramatic improvement in the description of short-range electrostatic potentials not only of large, charge-separated subunits like zwitterionic glycine but also of small subunits. Furthermore, basis set superposition errors (BSSE) known to plague direct evaluation of weak interactions have been eliminated by com-bining the Valiron–Mayer function counterpoise (VMFC) correction with our binary or ternary interaction method in an economical fashion (quadratic scaling n2 with respect to the number of subunits n when n is small and linear scaling when n is large). A new variant of VMFC has also been proposed in which three-body and all higher-order Coulomb effects on BSSE are estimated approximately. The BSSE-corrected ternary interaction method with atom-centered point charges reproduces the VMFC-corrected results of conventional electron correlation calculations within 0.1 kcal/mol. The proposed method is significantly more accurate and also efficient than conventional correlation methods uncorrected of BSSE.« less

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).

Detection, localization and classification of multiple dipole-like magnetic sources using magnetic gradient tensor data

NASA Astrophysics Data System (ADS)

Gang, Yin; Yingtang, Zhang; Hongbo, Fan; Zhining, Li; Guoquan, Ren

2016-05-01

We have developed a method for automatic detection, localization and classification (DLC) of multiple dipole sources using magnetic gradient tensor data. First, we define modified tilt angles to estimate the approximate horizontal locations of the multiple dipole-like magnetic sources simultaneously and detect the number of magnetic sources using a fixed threshold. Secondly, based on the isotropy of the normalized source strength (NSS) response of a dipole, we obtain accurate horizontal locations of the dipoles. Then the vertical locations are calculated using magnitude magnetic transforms of magnetic gradient tensor data. Finally, we invert for the magnetic moments of the sources using the measured magnetic gradient tensor data and forward model. Synthetic and field data sets demonstrate effectiveness and practicality of the proposed method.

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.

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.

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

Configurational entropy and ρ and ϕ mesons production in QCD

NASA Astrophysics Data System (ADS)

Karapetyan, G.

2018-06-01

In the present work the electroproduction for diffractive ρ and ϕ mesons by considering AdS/QCD correspondence and Color Glass Condensate (CGC) approximation are studied with respect to the associated dipole cross section, whose parameters are studied and analysed in the framework of the configurational entropy. Our results suggest different quantum states of the nuclear matter, showing that the extremal points of the nuclear configurational entropy is able to reflect a true description of the ρ and ϕ mesons production, using current data concerning light quark masses. During the computations parameters, obtained in fitting procedure, coincide to the experimental within ∼ 0.1%.

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

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.

Zero point energy leakage in condensed phase dynamics: An assessment of quantum simulation methods for liquid water

NASA Astrophysics Data System (ADS)

Habershon, Scott; Manolopoulos, David E.

2009-12-01

The approximate quantum mechanical ring polymer molecular dynamics (RPMD) and linearized semiclassical initial value representation (LSC-IVR) methods are compared and contrasted in a study of the dynamics of the flexible q-TIP4P/F water model at room temperature. For this water model, a RPMD simulation gives a diffusion coefficient that is only a few percent larger than the classical diffusion coefficient, whereas a LSC-IVR simulation gives a diffusion coefficient that is three times larger. We attribute this discrepancy to the unphysical leakage of initially quantized zero point energy (ZPE) from the intramolecular to the intermolecular modes of the liquid as the LSC-IVR simulation progresses. In spite of this problem, which is avoided by construction in RPMD, the LSC-IVR may still provide a useful approximation to certain short-time dynamical properties which are not so strongly affected by the ZPE leakage. We illustrate this with an application to the liquid water dipole absorption spectrum, for which the RPMD approximation breaks down at frequencies in the O-H stretching region owing to contamination from the internal modes of the ring polymer. The LSC-IVR does not suffer from this difficulty and it appears to provide quite a promising way to calculate condensed phase vibrational spectra.

Zero point energy leakage in condensed phase dynamics: an assessment of quantum simulation methods for liquid water.

PubMed

Habershon, Scott; Manolopoulos, David E

2009-12-28

The approximate quantum mechanical ring polymer molecular dynamics (RPMD) and linearized semiclassical initial value representation (LSC-IVR) methods are compared and contrasted in a study of the dynamics of the flexible q-TIP4P/F water model at room temperature. For this water model, a RPMD simulation gives a diffusion coefficient that is only a few percent larger than the classical diffusion coefficient, whereas a LSC-IVR simulation gives a diffusion coefficient that is three times larger. We attribute this discrepancy to the unphysical leakage of initially quantized zero point energy (ZPE) from the intramolecular to the intermolecular modes of the liquid as the LSC-IVR simulation progresses. In spite of this problem, which is avoided by construction in RPMD, the LSC-IVR may still provide a useful approximation to certain short-time dynamical properties which are not so strongly affected by the ZPE leakage. We illustrate this with an application to the liquid water dipole absorption spectrum, for which the RPMD approximation breaks down at frequencies in the O-H stretching region owing to contamination from the internal modes of the ring polymer. The LSC-IVR does not suffer from this difficulty and it appears to provide quite a promising way to calculate condensed phase vibrational spectra.

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.

Pygmy dipole mode in deformed neutron-rich Mg isotopes close to the drip line

NASA Astrophysics Data System (ADS)

Yoshida, Kenichi

2009-10-01

We investigate the microscopic structure of the low-lying isovector-dipole excitation mode in neutron-rich Mg36,38,40 close to the drip line by means of the deformed quasiparticle random-phase approximation employing the Skyrme and the local pairing energy-density functionals. It is found that the low-lying bump structure above the neutron emission-threshold energy develops when the drip line is approached, and that the isovector dipole strength at Ex<10 MeV exhausts about 6.0% of the classical Thomas-Reiche-Kuhn dipole sum rule in Mg40. We obtained the collective dipole modes at around 8-10 MeV in Mg isotopes, that consist of many two-quasiparticle excitations of the neutron. The transition density clearly shows an oscillation of the neutron skin against the isoscalar core. We found significant coupling effects between the dipole and octupole excitation modes due to the nuclear deformation. It is also found that the responses for the compressional dipole and isoscalar octupole excitations are much enhanced in the lower energy region.

GenLocDip: A Generalized Program to Calculate and Visualize Local Electric Dipole Moments.

PubMed

Groß, Lynn; Herrmann, Carmen

2016-09-30

Local dipole moments (i.e., dipole moments of atomic or molecular subsystems) are essential for understanding various phenomena in nanoscience, such as solvent effects on the conductance of single molecules in break junctions or the interaction between the tip and the adsorbate in atomic force microscopy. We introduce GenLocDip, a program for calculating and visualizing local dipole moments of molecular subsystems. GenLocDip currently uses the Atoms-In-Molecules (AIM) partitioning scheme and is interfaced to various AIM programs. This enables postprocessing of a variety of electronic structure output formats including cube and wavefunction files, and, in general, output from any other code capable of writing the electron density on a three-dimensional grid. It uses a modified version of Bader's and Laidig's approach for achieving origin-independence of local dipoles by referring to internal reference points which can (but do not need to be) bond critical points (BCPs). Furthermore, the code allows the export of critical points and local dipole moments into a POVray readable input format. It is particularly designed for fragments of large systems, for which no BCPs have been calculated for computational efficiency reasons, because large interfragment distances prevent their identification, or because a local partitioning scheme different from AIM was used. The program requires only minimal user input and is written in the Fortran90 programming language. To demonstrate the capabilities of the program, examples are given for covalently and non-covalently bound systems, in particular molecular adsorbates. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

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.

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.

Local-Field Distribution of Two Dielectric Inclusions at Small Separation

NASA Astrophysics Data System (ADS)

Siu, Yuet-Lun; Yu, Kin-Wah

2001-03-01

When two dielectric inclusions approach to each other in a composite medium, significant mutual polarization effects must occur. These effects are multipolar in nature and are difficult to treat from first principles(J. D. Jackson, Classical Electrodynamics), 2nd edition, (Wiley, New York, 1975).. In this work, we employ the discrete-dipole theory(B. T. Draine and P. J. Flatau, J. Opt. Soc. Am. A 11) 1491 (1994). to account for the mutual polarization effects by dividing the inclusions into many small subparts. We begin the calculation at small inclusion sizes and large separation, where the point-dipole limit being valid, and proceed to larger inclusion sizes and small separation, for which the mutual polarization effect becomes important. Then, we apply the theory to determine the dipole moment of each subpart self-consistently. In this way, each dipole moment yields the local electric field, which in turn polarizes the neighboring dipoles. We also begin the calculation at small inclusion sizes and large separation, where the point-dipole limit being valid, and proceed to larger inclusion sizes and small separation. Our resluts indicate that convergence is achieved with moderate computational effects. The results produce valuable information about the local electric field distribution, which is relevant to optical absorption due to surface phonon-polaritons of ionic microcrystals.

Higher-Order Extended Lagrangian Born–Oppenheimer Molecular Dynamics for Classical Polarizable Models

DOE PAGES

Albaugh, Alex; Head-Gordon, Teresa; Niklasson, Anders M. N.

2018-01-09

Generalized extended Lagrangian Born−Oppenheimer molecular dynamics (XLBOMD) methods provide a framework for fast iteration-free simulations of models that normally require expensive electronic ground state optimizations prior to the force evaluations at every time step. XLBOMD uses dynamically driven auxiliary degrees of freedom that fluctuate about a variationally optimized ground state of an approximate “shadow” potential which approximates the true reference potential. While the requirements for such shadow potentials are well understood, constructing such potentials in practice has previously been ad hoc, and in this work, we present a systematic development of XLBOMD shadow potentials that match the reference potential tomore » any order. We also introduce a framework for combining friction-like dissipation for the auxiliary degrees of freedom with general-order integration, a combination that was not previously possible. These developments are demonstrated with a simple fluctuating charge model and point induced dipole polarization models.« less

Higher-Order Extended Lagrangian Born-Oppenheimer Molecular Dynamics for Classical Polarizable Models.

PubMed

Albaugh, Alex; Head-Gordon, Teresa; Niklasson, Anders M N

2018-02-13

Generalized extended Lagrangian Born-Oppenheimer molecular dynamics (XLBOMD) methods provide a framework for fast iteration-free simulations of models that normally require expensive electronic ground state optimizations prior to the force evaluations at every time step. XLBOMD uses dynamically driven auxiliary degrees of freedom that fluctuate about a variationally optimized ground state of an approximate "shadow" potential which approximates the true reference potential. While the requirements for such shadow potentials are well understood, constructing such potentials in practice has previously been ad hoc, and in this work, we present a systematic development of XLBOMD shadow potentials that match the reference potential to any order. We also introduce a framework for combining friction-like dissipation for the auxiliary degrees of freedom with general-order integration, a combination that was not previously possible. These developments are demonstrated with a simple fluctuating charge model and point induced dipole polarization models.

Higher-Order Extended Lagrangian Born–Oppenheimer Molecular Dynamics for Classical Polarizable Models

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

Albaugh, Alex; Head-Gordon, Teresa; Niklasson, Anders M. N.

Generalized extended Lagrangian Born−Oppenheimer molecular dynamics (XLBOMD) methods provide a framework for fast iteration-free simulations of models that normally require expensive electronic ground state optimizations prior to the force evaluations at every time step. XLBOMD uses dynamically driven auxiliary degrees of freedom that fluctuate about a variationally optimized ground state of an approximate “shadow” potential which approximates the true reference potential. While the requirements for such shadow potentials are well understood, constructing such potentials in practice has previously been ad hoc, and in this work, we present a systematic development of XLBOMD shadow potentials that match the reference potential tomore » any order. We also introduce a framework for combining friction-like dissipation for the auxiliary degrees of freedom with general-order integration, a combination that was not previously possible. These developments are demonstrated with a simple fluctuating charge model and point induced dipole polarization models.« less

Quantifying highly efficient incoherent energy transfer in perylene-based multichromophore arrays.

PubMed

Webb, James E A; Chen, Kai; Prasad, Shyamal K K; Wojciechowski, Jonathan P; Falber, Alexander; Thordarson, Pall; Hodgkiss, Justin M

2016-01-21

Multichromophore perylene arrays were designed and synthesized to have extremely efficient resonance energy transfer. Using broadband ultrafast photoluminescence and transient absorption spectroscopies, transfer timescales of approximately 1 picosecond were resolved, corresponding to efficiencies of up to 99.98%. The broadband measurements also revealed spectra corresponding to incoherent transfer between localized states. Polarization resolved spectroscopy was used to measure the dipolar angles between donor and acceptor chromophores, thereby enabling geometric factors to be fixed when assessing the validity of Förster theory in this regime. Förster theory was found to predict the correct magnitude of transfer rates, with measured ∼2-fold deviations consistent with the breakdown of the point-dipole approximation at close approach. The materials presented, along with the novel methods for quantifying ultrahigh energy transfer efficiencies, will be valuable for applications demanding extremely efficient energy transfer, including fluorescent solar concentrators, optical gain, and photonic logic devices.

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.

Measurement of the dipole in the cross-correlation function of galaxies

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

Gaztanaga, Enrique; Bonvin, Camille; Hui, Lam, E-mail: gazta@ice.cat, E-mail: camille.bonvin@unige.ch, E-mail: lhui@astro.columbia.edu

It is usually assumed that in the linear regime the two-point correlation function of galaxies contains only a monopole, quadrupole and hexadecapole. Looking at cross-correlations between different populations of galaxies, this turns out not to be the case. In particular, the cross-correlations between a bright and a faint population of galaxies contain also a dipole. In this paper we present the first attempt to measure this dipole. We discuss the four types of effects that contribute to the dipole: relativistic distortions, evolution effect, wide-angle effect and large-angle effect. We show that the first three contributions are intrinsic anti-symmetric contributions thatmore » do not depend on the choice of angle used to measure the dipole. On the other hand the large-angle effect appears only if the angle chosen to extract the dipole breaks the symmetry of the problem. We show that the relativistic distortions, the evolution effect and the wide-angle effect are too small to be detected in the LOWz and CMASS sample of the BOSS survey. On the other hand with a specific combination of angles we are able to measure the large-angle effect with high significance. We emphasise that this large-angle dipole does not contain new physical information, since it is just a geometrical combination of the monopole and the quadrupole. However this measurement, which is in excellent agreement with theoretical predictions, validates our method for extracting the dipole from the two-point correlation function and it opens the way to the detection of relativistic effects in future surveys like e.g. DESI.« less

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.

Electromagnetic braking revisited with a magnetic point dipole model

NASA Astrophysics Data System (ADS)

Land, Sara; McGuire, Patrick; Bumb, Nikhil; Mann, Brian P.; Yellen, Benjamin B.

2016-04-01

A theoretical model is developed to predict the trajectory of magnetized spheres falling through a copper pipe. The derive magnetic point dipole model agrees well with the experimental trajectories for NdFeB spherical magnets of varying diameter, which are embedded inside 3D printed shells with fixed outer dimensions. This demonstration of electrodynamic phenomena and Lenz's law serves as a good laboratory exercise for physics, electromagnetics, and dynamics classes at the undergraduate level.

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

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.

Influence of complex configurations on properties of pygmy dipole resonances

NASA Astrophysics Data System (ADS)

Arsenyev, N. N.; Severyukhin, A. P.; Voronov, V. V.; Van Giai, Nguyen

2018-05-01

Starting from the quasiparticle random phase approximation based on the Skyrme interaction SLy5, we study the effects of phonon-phonon coupling (PPC) on the low-energy electric dipole responses in some spherical nuclei. The inclusion of the PPC results in the formation of low-energy 1‑ states. There is an impact of the PPC effect on low-energy E1 strength. The PPC effect on the electric dipole polarizability is discussed. We predict a strong increase of the summed E1 strength below 10 MeV, with increasing neutron number from 48Ca till 58Ca.

Multipacting optimization of a 750 MHz rf dipole

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

Delayen, Jean R.; Castillo, Alejandro

2014-12-01

Crab crossing schemes have been proposed to re-instate luminosity degradation due to crossing angles at the interaction points in next generation colliders to avoid the use of sharp bending magnets and their resulting large synchrotron radiation generation, highly undessirable in the detector region. The rf dipole has been considered for a different set of applications in several machines, both rings and linear colliders. We present in this paper a study of the effects on the multipacting levels and location depending on geometrical variations on the design for a crabbing/deflecting application in a high current (3/0.5 A), high repetition (750 MHz)more » electron/proton collider, as a matter to provide a comparison point for similar applications of rf dipoles.« less

Induced CMB quadrupole from pointing offsets

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

Moss, Adam; Scott, Douglas; Sigurdson, Kris, E-mail: adammoss@phas.ubc.ca, E-mail: dscott@phas.ubc.ca, E-mail: krs@phas.ubc.ca

2011-01-01

Recent claims in the literature have suggested that the WMAP quadrupole is not primordial in origin, and arises from an aliasing of the much larger dipole field because of incorrect satellite pointing. We attempt to reproduce this result and delineate the key physics leading to the effect. We find that, even if real, the induced quadrupole would be smaller than the WMAP value. We discuss reasons why the WMAP data are unlikely to suffer from this particular systematic effect, including the implications for observations of point sources. Given this evidence against the reality of the effect, the similarity between themore » pointing-offset-induced signal and the actual quadrupole then appears to be quite puzzling. However, we find that the effect arises from a convolution between the gradient of the dipole field and anisotropic coverage of the scan direction at each pixel. There is something of a directional conspiracy here — the dipole signal lies close to the Ecliptic Plane, and its direction, together with the WMAP scan strategy, results in a strong coupling to the Y{sub 2,−1} component in Ecliptic co-ordinates. The dominant strength of this component in the measured quadrupole suggests that one should exercise increased caution in interpreting its estimated amplitude. The Planck satellite has a different scan strategy which does not so directly couple the dipole and quadrupole in this way and will soon provide an independent measurement.« less

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

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.

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.

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.

Energy flow of electric dipole radiation in between parallel mirrors

NASA Astrophysics Data System (ADS)

Xu, Zhangjin; Arnoldus, Henk F.

2017-11-01

We have studied the energy flow patterns of the radiation emitted by an electric dipole located in between parallel mirrors. It appears that the field lines of the Poynting vector (the flow lines of energy) can have very intricate structures, including many singularities and vortices. The flow line patterns depend on the distance between the mirrors, the distance of the dipole to one of the mirrors and the angle of oscillation of the dipole moment with respect to the normal of the mirror surfaces. Already for the simplest case of a dipole moment oscillating perpendicular to the mirrors, singularities appear at regular intervals along the direction of propagation (parallel to the mirrors). For a parallel dipole, vortices appear in the neighbourhood of the dipole. For a dipole oscillating under a finite angle with the surface normal, the radiating tends to swirl around the dipole before travelling off parallel to the mirrors. For relatively large mirror separations, vortices appear in the pattern. When the dipole is off-centred with respect to the midway point between the mirrors, the flow line structure becomes even more complicated, with numerous vortices in the pattern, and tiny loops near the dipole. We have also investigated the locations of the vortices and singularities, and these can be found without any specific knowledge about the flow lines. This provides an independent means of studying the propagation of dipole radiation between mirrors.

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.

Magnetic and gravity anomalies in the Americas

NASA Technical Reports Server (NTRS)

Braile, L. W.; Hinze, W. J.; Vonfrese, R. R. B. (Principal Investigator)

1981-01-01

The cleaning and magnetic tape storage of spherical Earth processing programs are reported. These programs include: NVERTSM which inverts total or vector magnetic anomaly data on a distribution of point dipoles in spherical coordinates; SMFLD which utilizes output from NVERTSM to compute total or vector magnetic anomaly fields for a distribution of point dipoles in spherical coordinates; NVERTG; and GFLD. Abstracts are presented for papers dealing with the mapping and modeling of magnetic and gravity anomalies, and with the verification of crustal components in satellite data.

A Hybrid Approach for Characterizing Linear and Nonlinear Electromagnetic Scattering: Theory and Applications

DTIC Science & Technology

2012-11-01

axis at a 2-m height above the ground and the observation point is at a 1.7-m height along a radial line at ϕ = 30°. Ground properties: εr’ = 4...fields of a horizontal electric dipole as a function of range. The dipole is buried in the ground at a 10-cm depth and the observation point is at...would necessitate the evaluation of a triple integral. To expedite the matrix filling process, different common schemes are available in efficiently

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.

Low-lying dipole response in the stable 40,48Ca nuclei within the second random-phase approximation

NASA Astrophysics Data System (ADS)

Gambacurta, D.; Grasso, M.; Catara, F.

2012-10-01

The low-lying dipole strength distributions of 40CaCa and 48Ca, in the energy region between 5 and 10 MeV, are studied within the second random phase approximation (RPA) with Skyrme interaction. Standard RPA models do not usually predict any presence of strength in this energy region, while experimentally a significant amount of strength is found. The inclusion of the 2 particle -2 hole configurations allows to obtain a description in a rather good agreement with the experimental data. The properties of the most collective state are analyzed in terms of its 1 particle -1 hole nature and its transition densities.

The electrostatic interaction between interfacial colloidal particles

NASA Astrophysics Data System (ADS)

Hurd, A. J.

1985-11-01

The electrostatic interaction between charged, colloidal particles trapped at an air-water interface is considered using linearised Poisson-Boltzmann results for point particles. In addition to the expected screened-Coulomb contribution, which decays exponentially, an algebraic dipole-dipole interaction occurs that may account for long-range interactions in interfacial colloidal systems.

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

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.

A time-correlation function approach to nuclear dynamical effects in X-ray spectroscopy

NASA Astrophysics Data System (ADS)

Karsten, Sven; Bokarev, Sergey I.; Aziz, Saadullah G.; Ivanov, Sergei D.; Kühn, Oliver

2017-06-01

Modern X-ray spectroscopy has proven itself as a robust tool for probing the electronic structure of atoms in complex environments. Despite working on energy scales that are much larger than those corresponding to nuclear motions, taking nuclear dynamics and the associated nuclear correlations into account may be of importance for X-ray spectroscopy. Recently, we have developed an efficient protocol to account for nuclear dynamics in X-ray absorption and resonant inelastic X-ray scattering spectra [Karsten et al., J. Phys. Chem. Lett. 8, 992 (2017)], based on ground state molecular dynamics accompanied with state-of-the-art calculations of electronic excitation energies and transition dipoles. Here, we present an alternative derivation of the formalism and elaborate on the developed simulation protocol using gas phase and bulk water as examples. The specific spectroscopic features stemming from the nuclear motions are analyzed and traced down to the dynamics of electronic energy gaps and transition dipole correlation functions. The observed tendencies are explained on the basis of a simple harmonic model, and the involved approximations are discussed. The method represents a step forward over the conventional approaches that treat the system in full complexity and provides a reasonable starting point for further improvements.

Communication: xDH double hybrid functionals can be qualitatively incorrect for non-equilibrium geometries: Dipole moment inversion and barriers to radical-radical association using XYG3 and XYGJ-OS

NASA Astrophysics Data System (ADS)

Hait, Diptarka; Head-Gordon, Martin

2018-05-01

Double hybrid (DH) density functionals are amongst the most accurate density functional approximations developed so far, largely due to the incorporation of correlation effects from unoccupied orbitals via second order perturbation theory (PT2). The xDH family of DH functionals calculate energy directly from orbitals optimized by a lower level approach like B3LYP, without self-consistent optimization. XYG3 and XYGJ-OS are two widely used xDH functionals that are known to be quite accurate at equilibrium geometries. Here, we show that the XYG3 and XYGJ-OS functionals can be ill behaved for stretched bonds well beyond the Coulson-Fischer point, predicting unphysical dipole moments and humps in potential energy curves for some simple systems like the hydrogen fluoride molecule. Numerical experiments and analysis show that these failures are not due to PT2. Instead, a large mismatch at stretched bond-lengths between the reference B3LYP orbitals and the optimized orbitals associated with the non-PT2 part of XYG3 leads to an unphysically large non-Hellman-Feynman contribution to first order properties like forces and electron densities.

A time-correlation function approach to nuclear dynamical effects in X-ray spectroscopy.

PubMed

Karsten, Sven; Bokarev, Sergey I; Aziz, Saadullah G; Ivanov, Sergei D; Kühn, Oliver

2017-06-14

Modern X-ray spectroscopy has proven itself as a robust tool for probing the electronic structure of atoms in complex environments. Despite working on energy scales that are much larger than those corresponding to nuclear motions, taking nuclear dynamics and the associated nuclear correlations into account may be of importance for X-ray spectroscopy. Recently, we have developed an efficient protocol to account for nuclear dynamics in X-ray absorption and resonant inelastic X-ray scattering spectra [Karsten et al., J. Phys. Chem. Lett. 8, 992 (2017)], based on ground state molecular dynamics accompanied with state-of-the-art calculations of electronic excitation energies and transition dipoles. Here, we present an alternative derivation of the formalism and elaborate on the developed simulation protocol using gas phase and bulk water as examples. The specific spectroscopic features stemming from the nuclear motions are analyzed and traced down to the dynamics of electronic energy gaps and transition dipole correlation functions. The observed tendencies are explained on the basis of a simple harmonic model, and the involved approximations are discussed. The method represents a step forward over the conventional approaches that treat the system in full complexity and provides a reasonable starting point for further improvements.

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.

A molecular symmetry analysis of the electronic states and transition dipole moments for molecules with two torsional degrees of freedom

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

Obaid, R.; Applied Chemistry Department, Palestine Polytechnic University, Hebron, Palestine; Leibscher, M., E-mail: monika.leibscher@itp.uni-hannover.de

2015-02-14

We present a molecular symmetry analysis of electronic states and transition dipole moments for molecules which undergo large amplitude intramolecular torsions. The method is based on the correlation between the point group of the molecule at highly symmetric configurations and the molecular symmetry group. As an example, we determine the global irreducible representations of the electronic states and transition dipole moments for the quinodimethane derivative 2-[4-(cyclopenta-2,4-dien-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-2H-1, 3-dioxole for which two torsional degrees of freedom can be activated upon photo-excitation and construct the resulting symmetry adapted transition dipole functions.

Improving Planck calibration by including frequency-dependent relativistic corrections

NASA Astrophysics Data System (ADS)

Quartin, Miguel; Notari, Alessio

2015-09-01

The Planck satellite detectors are calibrated in the 2015 release using the "orbital dipole", which is the time-dependent dipole generated by the Doppler effect due to the motion of the satellite around the Sun. Such an effect has also relativistic time-dependent corrections of relative magnitude 10-3, due to coupling with the "solar dipole" (the motion of the Sun compared to the CMB rest frame), which are included in the data calibration by the Planck collaboration. We point out that such corrections are subject to a frequency-dependent multiplicative factor. This factor differs from unity especially at the highest frequencies, relevant for the HFI instrument. Since currently Planck calibration errors are dominated by systematics, to the point that polarization data is currently unreliable at large scales, such a correction can in principle be highly relevant for future data releases.

Low-energy isovector and isoscalar dipole response in neutron-rich nuclei

NASA Astrophysics Data System (ADS)

Vretenar, D.; Niu, Y. F.; Paar, N.; Meng, J.

2012-04-01

The self-consistent random-phase approximation, based on the framework of relativistic energy density functionals, is employed in the study of isovector and isoscalar dipole response in 68Ni,132Sn, and 208Pb. The evolution of pygmy dipole states (PDSs) in the region of low excitation energies is analyzed as a function of the density dependence of the symmetry energy for a set of relativistic effective interactions. The occurrence of PDSs is predicted in the response to both the isovector and the isoscalar dipole operators, and its strength is enhanced with the increase in the symmetry energy at saturation and the slope of the symmetry energy. In both channels, the PDS exhausts a relatively small fraction of the energy-weighted sum rule but a much larger percentage of the inverse energy-weighted sum rule. For the isovector dipole operator, the reduced transition probability B(E1) of the PDSs is generally small because of pronounced cancellation of neutron and proton partial contributions. The isoscalar-reduced transition amplitude is predominantly determined by neutron particle-hole configurations, most of which add coherently, and this results in a collective response of the PDSs to the isoscalar dipole operator.

Relativistic longitudinal self-compression of ultrashort time-domain hollow Gaussian pulses in plasma

NASA Astrophysics Data System (ADS)

Cao, Xiaochao; Fang, Feiyun; Wang, Zhaoying; Lin, Qiang

2017-10-01

We report a study on dynamical evolution of the ultrashort time-domain dark hollow Gaussian (TDHG) pulses beyond the slowly varying envelope approximation in homogenous plasma. Using the complex-source-point model, an analytical formula is proposed for describing TDHG pulses based on the oscillating electric dipoles, which is the exact solution of the Maxwell's equations. The numerical simulations show the relativistic longitudinal self-compression (RSC) due to the relativistic mass variation of moving electrons. The influences of plasma oscillation frequency and collision effect on dynamics of the TDHG pulses in plasma have been considered. Furthermore, we analyze the evolution of instantaneous energy density of the TDHG pulses on axis as well as the off axis condition.

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

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%.

Low-lying dipole response in the stable {sup 40,48}Ca nuclei within the second random-phase approximation

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

Gambacurta, D.; Grasso, M.; Catara, F.

2012-10-20

The low-lying dipole strength distributions of {sup 40}CaCa and {sup 48}Ca, in the energy region between 5 and 10 MeV, are studied within the second random phase approximation (RPA) with Skyrme interaction. Standard RPA models do not usually predict any presence of strength in this energy region, while experimentally a significant amount of strength is found. The inclusion of the 2 particle -2 hole configurations allows to obtain a description in a rather good agreement with the experimental data. The properties of the most collective state are analyzed in terms of its 1 particle -1 hole nature and its transitionmore » densities.« less

Optimal Design for Parameter Estimation in EEG Problems in a 3D Multilayered Domain

DTIC Science & Technology

2014-03-30

dipole, C(x) = q δ(x − rq), where δ is the Dirac distribution, rq is a fixed point in the brain which represents the dipole location, and q is the dipole...again based on the formulations discussed above, we consider a function F of the form F (x, θ) = qδ(x− rq), where δ denotes the dirac distribution...Inverse Problems, 12, (1996), 565–577. [5] H.T. Banks, M.W. Buksas and T. Lin, Electromagnetic Material Interrogation Using Conductive Inter- faces and

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

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.

The fast multipole method and point dipole moment polarizable force fields.

PubMed

Coles, Jonathan P; Masella, Michel

2015-01-14

We present an implementation of the fast multipole method for computing Coulombic electrostatic and polarization forces from polarizable force-fields based on induced point dipole moments. We demonstrate the expected O(N) scaling of that approach by performing single energy point calculations on hexamer protein subunits of the mature HIV-1 capsid. We also show the long time energy conservation in molecular dynamics at the nanosecond scale by performing simulations of a protein complex embedded in a coarse-grained solvent using a standard integrator and a multiple time step integrator. Our tests show the applicability of fast multipole method combined with state-of-the-art chemical models in molecular dynamical systems.

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.

Key features of wave energy.

PubMed

Rainey, R C T

2012-01-28

For a weak point source or dipole, or a small body operating as either, we show that the power from a wave energy converter (WEC) is the product of the particle velocity in the waves, and the wave force (suitably defined). There is a thus a strong analogy with a wind or tidal turbine, where the power is the product of the fluid velocity through the turbine, and the force on it. As a first approximation, the cost of a structure is controlled by the force it has to carry, which governs its strength, and the distance it has to be carried, which governs its size. Thus, WECs are at a disadvantage compared with wind and tidal turbines because the fluid velocities are lower, and hence the forces are higher. On the other hand, the distances involved are lower. As with turbines, the implication is also that a WEC must make the most of its force-carrying ability-ideally, to carry its maximum force all the time, the '100% sweating WEC'. It must be able to limit the wave force on it in larger waves, ultimately becoming near-transparent to them in the survival condition-just like a turbine in extreme conditions, which can stop and feather its blades. A turbine of any force rating can achieve its maximum force in low wind speeds, if its diameter is sufficiently large. This is not possible with a simple monopole or dipole WEC, however, because of the 'nλ/2π' capture width limits. To achieve reasonable 'sweating' in typical wave climates, the force is limited to about 1 MN for a monopole device, or 2 MN for a dipole. The conclusion is that the future of wave energy is in devices that are not simple monopoles or dipoles, but multi-body devices or other shapes equivalent to arrays.

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

Tian, Yue; College of Life Science, Dalian Nationalities University, Dalian, Liaoning 116600; Chen, Baojiu, E-mail: chenmbj@sohu.com

Tb{sup 3+}, Eu{sup 3+} codoped YF{sub 3} nano- and micro-crystals with the morphologies of ellipsoid-like nanoplate, spindle, sandwich-structural rhombus and nanoaggregate were synthesized through a solvothermal method. The morphologies of the prepared products can be tailored by controlling the volume ratio of ethylene glycol (EG) to H{sub 2}O, solvent type or the reaction time. A possible formation mechanism of the sandwich-structural rhombus like YF{sub 3} phosphor was proposed. The emitting colors of YF{sub 3}:Tb{sup 3+},Eu{sup 3+} phosphors can be easily tuned from yellowish green, yellow to orange by increasing Eu{sup 3+} concentration. The energy transfer from Tb{sup 3+} to Eu{supmore » 3+} in YF{sub 3} phosphors was studied. It was found that the interaction type between Tb{sup 3+} and Eu{sup 3+} is electric dipole-dipole interaction. - Graphical abstract: Sandwich-structural rhombus like YF{sub 3}:Tb{sup 3+}, Eu{sup 3+} phosphors were synthesized through a solvothermal process. The formation mechanism of the sandwich-structural rhombus like YF{sub 3}:Tb{sup 3+}, Eu{sup 3+} phosphors was studied. Highlights: Black-Right-Pointing-Pointer YF{sub 3} nano- and micro-crystals were synthesized through solvothermal route. Black-Right-Pointing-Pointer A formation mechanism of the sandwich-structural rhombus like YF{sub 3} was proposed. Black-Right-Pointing-Pointer The emitting colors of YF{sub 3}:Tb{sup 3+},Eu{sup 3+} phosphors can be tuned. Black-Right-Pointing-Pointer Energy transfer from Tb{sup 3+} to Eu{sup 3+} is confirmed as electric dipole-dipole interaction.« less

Helping Students Assess the Relative Importance of Different Intermolecular Interactions

ERIC Educational Resources Information Center

Jasien, Paul G.

2008-01-01

A semi-quantitative model has been developed to estimate the relative effects of dispersion, dipole-dipole interactions, and H-bonding on the normal boiling points ("T[subscript b]") for a subset of simple organic systems. The model is based upon a statistical analysis using multiple linear regression on a series of straight-chain organic…

Eroding dipoles and vorticity growth for Euler flows in {{{R}}}^{3}: the hairpin geometry as a model for finite-time blowup

NASA Astrophysics Data System (ADS)

Childress, Stephen; Gilbert, Andrew D.

2018-02-01

A theory of an eroding ‘hairpin’ vortex dipole structure in three-dimensions is developed, extending our previous study of an axisymmetric eroding dipole without swirl. The axisymmetric toroidal dipole was found to lead to maximal growth of vorticity, as {t}4/3. The hairpin is here similarly proposed as a model to produce large ‘self-stretching’ of vorticity, with the possibility of finite-time blow-up. We derive a system of partial differential equations of ‘generalized’ form, involving contour averaging of a locally two-dimensional Euler flow. We do not attempt here to solve the system exactly, but point out that non-existence of physically acceptable solutions would most probably be a result of the axial flow. Because of the axial flow the vorticity distribution within the dipole eddies is no longer of the simple Sadovskii type (vorticity constant over a cross-section) obtained in the axisymmetric problem. Thus the solution of the system depends upon the existence of a larger class of propagating two-dimensional dipoles. The hairpin model is obtained by formal asymptotic analysis. As in the axisymmetric problem a local transformation to ‘shrinking’ coordinates is introduced, but now in a self-similar form appropriate to the study of a possible finite-time singularity. We discuss some properties of the model, including a study of the helicity and a first step in iterating toward a solution from the Sadovskii structure. We also present examples of two-dimensional propagating dipoles not previously studied, which have a vorticity profile consistent with our model. Although no rigorous results can be given, and analysis of the system is only partial, the formal calculations are consistent with the possibility of a finite time blowup of vorticity at a point of vanishing circulation of the dipole eddies, but depending upon the existence of the necessary two-dimensional propagating dipole. Our results also suggest that conservation of kinetic energy as realized in the eroding hairpin excludes a finite time blowup for the corresponding Navier-Stokes model.

Repulsive vacuum-induced forces on a magnetic particle

NASA Astrophysics Data System (ADS)

Sinha, Kanupriya

2018-03-01

We study the possibility of obtaining a repulsive vacuum-induced force for a magnetic point particle near a surface. Considering the toy model of a particle with an electric-dipole transition and a large magnetic spin, we analyze the interplay between the repulsive magnetic-dipole and the attractive electric-dipole contributions to the total Casimir-Polder force. Particularly noting that the magnetic-dipole interaction is longer ranged than the electric dipole due to the difference in their respective characteristic transition frequencies, we find a regime where the repulsive magnetic contribution to the total force can potentially exceed the attractive electric part in magnitude for a sufficiently large spin. We analyze ways to further enhance the magnitude of the repulsive magnetic Casimir-Polder force for an excited particle, such as by preparing it in a "super-radiant" magnetic sublevel and designing surface resonances close to the magnetic transition frequency.

Improving Planck calibration by including frequency-dependent relativistic corrections

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

Quartin, Miguel; Notari, Alessio, E-mail: mquartin@if.ufrj.br, E-mail: notari@ffn.ub.es

2015-09-01

The Planck satellite detectors are calibrated in the 2015 release using the 'orbital dipole', which is the time-dependent dipole generated by the Doppler effect due to the motion of the satellite around the Sun. Such an effect has also relativistic time-dependent corrections of relative magnitude 10{sup −3}, due to coupling with the 'solar dipole' (the motion of the Sun compared to the CMB rest frame), which are included in the data calibration by the Planck collaboration. We point out that such corrections are subject to a frequency-dependent multiplicative factor. This factor differs from unity especially at the highest frequencies, relevantmore » for the HFI instrument. Since currently Planck calibration errors are dominated by systematics, to the point that polarization data is currently unreliable at large scales, such a correction can in principle be highly relevant for future data releases.« less

Symmetric Simple Map with Dipole Map for a Single-Null Divertor Tokamak

NASA Astrophysics Data System (ADS)

Ali, Halima; Watson, Michael; Punjabi, Alkesh; Boozer, Allen

1996-11-01

This investigation focuses on the effects of an externally placed dipole coil on the magnetic topology of a single-null divertor tokamak with a stochastic scrape-off layer using the Method of Maps (Punjabi A, Verma A and Boozer A, Phys Rev Lett), 69, 3322 (1992) and J Plasma Phys, 52, 91 (1994). The unperturbed magnetic topology is represented by the Symmetric Simple Map (Ali H, Watson M, Mayer C, Punjabi A and Boozer A, Bull Am Phys Soc), 40, 1855 (1995). The effect of dipole perturbation is repesented by the Dipole Map (Ali H, Watson M, Punjabi A and Boozer A, Sherwood Mtg), paper 1C20 (1996). A single dipole coil is placed across from the X-point below the last good surface. The strength of the dipole perturbation and the distance of the coil from the last good surface are varied. We observe that the dipole perturbation causes spatially intermittent chaos. This has significant implications for radiative divertor concepts as well for impurity control. We also present the detailed results on the effects of the dipole coil on the properties of the stochastic layer and the footprint of the field lines on the divertor plate. This work is supported by the US DOE OFES.

Nonmetallic electronegativity equalization and point-dipole interaction model including exchange interactions for molecular dipole moments and polarizabilities.

PubMed

Smalø, Hans S; Astrand, Per-Olof; Jensen, Lasse

2009-07-28

The electronegativity equalization model (EEM) has been combined with a point-dipole interaction model to obtain a molecular mechanics model consisting of atomic charges, atomic dipole moments, and two-atom relay tensors to describe molecular dipole moments and molecular dipole-dipole polarizabilities. The EEM has been phrased as an atom-atom charge-transfer model allowing for a modification of the charge-transfer terms to avoid that the polarizability approaches infinity for two particles at infinite distance and for long chains. In the present work, these shortcomings have been resolved by adding an energy term for transporting charges through individual atoms. A Gaussian distribution is adopted for the atomic charge distributions, resulting in a damping of the electrostatic interactions at short distances. Assuming that an interatomic exchange term may be described as the overlap between two electronic charge distributions, the EEM has also been extended by a short-range exchange term. The result is a molecular mechanics model where the difference of charge transfer in insulating and metallic systems is modeled regarding the difference in bond length between different types of system. For example, the model is capable of modeling charge transfer in both alkanes and alkenes with alternating double bonds with the same set of carbon parameters only relying on the difference in bond length between carbon sigma- and pi-bonds. Analytical results have been obtained for the polarizability of a long linear chain. These results show that the model is capable of describing the polarizability scaling both linearly and nonlinearly with the size of the system. Similarly, a linear chain with an end atom with a high electronegativity has been analyzed analytically. The dipole moment of this model system can either be independent of the length or increase linearly with the length of the chain. In addition, the model has been parametrized for alkane and alkene chains with data from density functional theory calculations, where the polarizability behaves differently with the chain length. For the molecular dipole moment, the same two systems have been studied with an aldehyde end group. Both the molecular polarizability and the dipole moment are well described as a function of the chain length for both alkane and alkene chains demonstrating the power of the presented model.

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

Electron scattering on molecules: search for semi-empirical indications

NASA Astrophysics Data System (ADS)

Fedus, Kamil; Karwasz, Grzegorz P.

2017-06-01

Reliable cross-sections for electron-molecule collisions are urgently needed for numerical modeling of various processes important from technological point of view. Unfortunately, a significant progress in theory and experiment over the last decade is not usually accompanied by the convergence of cross-sections measured at different laboratories and calculated with different methods. Moreover the most advanced contemporary theories involve such large basis sets and complicated equations that they are not easily applied to each specific molecule for which data are needed. For these reasons the search for semi-empirical indications in angular and energy dependencies of scattering cross-section becomes important. In this paper we make a brief review of the applicability of the Born-dipole approximation for elastic, rotational, vibrational and ionization processes that can occur during electron-molecule collisions. We take into account the most recent experimental findings as the reference points. Contribution to the Topical Issue "Atomic and Molecular Data and Their Applications", edited by Gordon W.F. Drake, Jung-Sik Yoon, Daiji Kato, and Grzegorz Karwasz.

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.

Excitonic effects in dense media: breakdown of intrinsic optical bistability

NASA Astrophysics Data System (ADS)

Yudson, V. I.; Reineker, P.

1994-12-01

The steady-state nonlinear response to optical excitation is studied for a thin layer containing “two-level-atoms” (TLA). For a high density of TLAs their dipole-dipole interaction and finite excitonic bandwidth effects become important. We demonstrate that the commonly used local-field approximation ignoring excitonic band effects breaks down. Considering a system of ordered TLAs corresponding to Frenkel excitons in molecular crystals we show that excitonic effects cause an instability of spatially uniform solutions and decrease drastically the existence range of the intrinsic optical bistability of a layer. The possibility of “fast instability”, developing with an increment large in comparison with relaxation rates and the Rabi frequency, also raises the question whether the local field approximation still holds for the description of transient optical phenomena in dense media.

Excitonic effects in dense media: breakdown of intrinsic optical bistability

NASA Astrophysics Data System (ADS)

Yudson, V. I.; Reineker, P.

The steady-state nonlinear response to optical excitation is studied for a thin layer containing “two-level-atoms” (TLA). For a high density of TLAs their dipole-dipole interaction and finite excitonic bandwidth effects become important. We demonstrate that the commonly used local-field approximation ignoring excitonic band effects breaks down. Considering a system of ordered TLAs corresponding to Frenkel excitons in molecular crystals we show that excitonic effects cause an instability of spatially uniform solutions and decrease drastically the existence range of the intrinsic optical bistability of a layer. The possibility of “fast instability”, developing with an increment large in comparison with relaxation rates and the Rabi frequency, also raises the question whether the local field approximation still holds for the description of transient optical phenomena in dense media.

Fin-line horn antenna

DOEpatents

Reindel, John

1990-01-01

A fin line circuit card containing a fin line slot feeds a dipole antenna ich extends a quarterwave outside the waveguide and provides an energy beam focal point at or near the open end of the waveguide. The dipole antenna thus maintains a wide and nearly constant beamwidth, low VSWR and a circular symmetric radiation pattern for use in electronic warfare direction finding and surveillance applications.

Electric dipole moments and chemical bonding of diatomic alkali-alkaline earth molecules.

PubMed

Pototschnig, Johann V; Hauser, Andreas W; Ernst, Wolfgang E

2016-02-17

We investigate the properties of alkali-alkaline earth diatomic molecules in the lowest Σ(+) states of the doublet and quartet multiplicity by ab initio calculations. In all sixteen cases studied, the permanent electric dipole moment points in opposite directions for the two spin states. This peculiarity can be explained by molecular orbital theory. We further discuss dissociation energies and bond distances. We analyze trends and provide an empirically motivated model for the prediction of the permanent electric dipole moment for combinations of alkali and alkaline earth atoms not studied in this work.

Interaction between like-charged polyelectrolyte-colloid complexes in electrolyte solutions: a Monte Carlo simulation study in the Debye-Hückel approximation.

PubMed

Truzzolillo, D; Bordi, F; Sciortino, F; Sennato, S

2010-07-14

We study the effective interaction between differently charged polyelectrolyte-colloid complexes in electrolyte solutions via Monte Carlo simulations. These complexes are formed when short and flexible polyelectrolyte chains adsorb onto oppositely charged colloidal spheres, dispersed in an electrolyte solution. In our simulations the bending energy between adjacent monomers is small compared to the electrostatic energy, and the chains, once adsorbed, do not exchange with the solution, although they rearrange on the particles surface to accommodate further adsorbing chains or due to the electrostatic interaction with neighbor complexes. Rather unexpectedly, when two interacting particles approach each other, the rearrangement of the surface charge distribution invariably produces antiparallel dipolar doublets that invert their orientation at the isoelectric point. These findings clearly rule out a contribution of dipole-dipole interactions to the observed attractive interaction between the complexes, pointing out that such suspensions cannot be considered dipolar fluids. On varying the ionic strength of the electrolyte, we find that a screening length kappa(-1), short compared with the size of the colloidal particles, is required in order to observe the attraction between like-charged complexes due to the nonuniform distribution of the electric charge on their surface ("patch attraction"). On the other hand, by changing the polyelectrolyte/particle charge ratio xi(s), the interaction between like-charged polyelectrolyte-decorated particles, at short separations, evolves from purely repulsive to strongly attractive. Hence, the effective interaction between the complexes is characterized by a potential barrier, whose height depends on the net charge and on the nonuniformity of their surface charge distribution.

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.

Strong Inter-channel Effects in Dipole Photoionization of d-subshells of Xe, Cs, and Ba Atoms

NASA Astrophysics Data System (ADS)

Manson, S.; Amusia, M.; Baltenkov, A.; Chernysheva, L.; Felfli, Z.; Msezane, A.

2003-05-01

In the framework of a specially modified Random Phase Approximation with Exchange approach (SPRPAE) developed for half-filled atomic subshells the dipole angular anisotropy parameters β(ω) for the 3d-photoionization of Xe, Cs and Ba atoms have been calculated. The main point of this approach is that we consider the 3d electrons of these atoms as belonging to two semi-filled atomic levels that contain two different sorts of electrons, namely that six electrons form the 3d_5/2 subshell (called "up"), while the other four electrons form the 3d_3/2 subshell (called "down"). This permits to apply straightforwardly the RPAE for these semi-filled subshells. We show that the interaction between "up" and "down" electrons results in a qualitative alteration of the frequency (ω) dependence of β_5/2(ω) and β_3/2(ω) that define the photoelectron angular distribution from the 3d_5/2 and 3d_3/2 levels. In all these atoms the effect of 3d_3/2 upon 3d_5/2 leads to the creation of an additional maximum near the photoionization thresholds, while the effect for 3d_3/2 is rather weak. Work supported by CRDF (No ZP1- 2449-TA-02), ISTC grant 1358 and NSF

The Existence of Topological Edge States in Honeycomb Plasmonic Lattices

NASA Astrophysics Data System (ADS)

Wang, Li

In this paper, we investigate the band properties of 2D honeycomb plasmonic lattices consisting of metallic nanoparticles. By means of the coupled dipole method and quasi-static approximation, we theoretically analyze the band structures stemming from near-field interaction of localized surface plasmon polaritons for both the infinite lattice and ribbons. Naturally, the interaction of point dipoles decouples into independent out-of-plane and in-plane polarizations. For the out-of-plane modes, both the bulk spectrum and the range of the momentum k∥ where edge states exist in ribbons are similar to the electronic bands in graphene. Nevertheless, the in-plane polarized modes show significant differences, which do not only possess additional non-flat edge states in ribbons, but also have different distributions of the flat edge states in reciprocal space. For in-plane polarized modes, we derived the bulk-edge correspondence, namely, the relation between the number of flat edge states at a fixed k∥, Zak phases of the bulk bands and the winding number associated with the bulk hamiltonian, and verified it through four typical ribbon boundaries, i.e. zigzag, bearded zigzag, armchair, and bearded armchair. Our approach gives a new topological understanding of edge states in such plasmonic systems, and may also apply to other 2D vector wave systems.

The existence of topological edge states in honeycomb plasmonic lattices

NASA Astrophysics Data System (ADS)

Wang, Li; Zhang, Ruo-Yang; Xiao, Meng; Han, Dezhuan; Chan, C. T.; Wen, Weijia

2016-10-01

In this paper, we investigate the band properties of 2D honeycomb plasmonic lattices consisting of metallic nanoparticles. By means of the coupled dipole method and quasi-static approximation, we theoretically analyze the band structures stemming from near-field interaction of localized surface plasmon polaritons for both the infinite lattice and ribbons. Naturally, the interaction of point dipoles decouples into independent out-of-plane and in-plane polarizations. For the out-of-plane modes, both the bulk spectrum and the range of the momentum k ∥ where edge states exist in ribbons are similar to the electronic bands in graphene. Nevertheless, the in-plane polarized modes show significant differences, which do not only possess additional non-flat edge states in ribbons, but also have different distributions of the flat edge states in reciprocal space. For in-plane polarized modes, we derived the bulk-edge correspondence, namely, the relation between the number of flat edge states at a fixed {k}\\parallel , Zak phases of the bulk bands and the winding number associated with the bulk Hamiltonian, and verified it through four typical ribbon boundaries, i.e. zigzag, bearded zigzag, armchair, and bearded armchair. Our approach gives a new topological understanding of edge states in such plasmonic systems, and may also apply to other 2D ‘vector wave’ systems.

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.

Quantum phases for a charged particle and electric/magnetic dipole in an electromagnetic field

NASA Astrophysics Data System (ADS)

Kholmetskii, Alexander; Yarman, Tolga

2017-11-01

We point out that the known quantum phases for an electric/magnetic dipole moving in an electromagnetic field must be composed from more fundamental quantum phases emerging for moving elementary charges. Using this idea, we have found two new fundamental quantum phases, next to the known magnetic and electric Aharonov-Bohm phases, and discuss their general properties and physical meaning.

Proceedings of the Scientific Conference on Obscuration and Aerosol Research Held in Aberdeen Proving Ground, Maryland on June 22-25, 1992

DTIC Science & Technology

1993-06-01

Qad and the other, which can be considered due to edges effects, Qcd . 2.2.1 Extended Anomalous Diffraction The anomalous diffraction formula is derived...particle with an array of N point dipoles on a cubic lattice . The polarization of each dipole is found by solving a self- consistent set of linear

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.

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.

electric dipole superconductor in bilayer exciton system

NASA Astrophysics Data System (ADS)

Sun, Qing-Feng; Jiang, Qing-Dong; Bao, Zhi-Qiang; Xie, X. C.

Recently, it was reported that the bilayer exciton systems could exhibit many new phenomena, including the large bilayer counterflow conductivity, the Coulomb drag, etc. These phenomena imply the formation of exciton condensate superfluid state. On the other hand, it is now well known that the superconductor is the condensate superfluid state of the Cooper pairs, which can be viewed as electric monopoles. In other words, the superconductor state is the electric monopole condensate superfluid state. Thus, one may wonder whether there exists electric dipole superfluid state. In this talk, we point out that the exciton in a bilayer system can be considered as a charge neutral electric dipole. And we derive the London-type and Ginzburg-Landau-type equations of electric dipole superconductivity. From these equations, we discover the Meissner-type effect (against spatial variation of magnetic fields), and the dipole current Josephson effect. The frequency in the AC Josephson effect of the dipole current is equal to that in the normal (monopole) superconductor. These results can provide direct evidence for the formation of exciton superfluid state in the bilayer systems and pave new ways to obtain the electric dipole current. We gratefully acknowledge the financial support by NBRP of China (2012CB921303 and 2015CB921102) and NSF-China under Grants Nos. 11274364 and 11574007.

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.

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.

Ewald Summation Approach to Potential Models of Aqueous Electrolytes Involving Gaussian Charges and Induced Dipoles: Formal and Simulation Results

DOE PAGES

Chialvo, Ariel A.; Vlcek, Lukas

2014-11-01

We present a detailed derivation of the complete set of expressions required for the implementation of an Ewald summation approach to handle the long-range electrostatic interactions of polar and ionic model systems involving Gaussian charges and induced dipole moments with a particular application to the isobaricisothermal molecular dynamics simulation of our Gaussian Charge Polarizable (GCP) water model and its extension to aqueous electrolytes solutions. The set comprises the individual components of the potential energy, electrostatic potential, electrostatic field and gradient, the electrostatic force and the corresponding virial. Moreover, we show how the derived expressions converge to known point-based electrostatic counterpartsmore » when the parameters, defining the Gaussian charge and induced-dipole distributions, are extrapolated to their limiting point values. Finally, we illustrate the Ewald implementation against the current reaction field approach by isothermal-isobaric molecular dynamics of ambient GCP water for which we compared the outcomes of the thermodynamic, microstructural, and polarization behavior.« less

Modeling of blob-hole correlations in GPI edge turbulence data

NASA Astrophysics Data System (ADS)

Myra, J. R.; Russell, D. A.; Zweben, S. J.

2017-10-01

Gas-puff imaging (GPI) observations made on NSTX have revealed two-point spatial correlation patterns in the plane perpendicular to the magnetic field. A common feature is the occurrence of dipole-like patterns with significant regions of negative correlation. In this work, we explore the possibility that these dipole patterns may be due to blob-hole pairs. Statistical methods are applied to determine the two-point spatial correlation that results from a model of blob-hole pair formation. It is shown that the model produces dipole correlation patterns that are qualitatively similar to the GPI data in many respects. Effects of the reference location (confined surfaces or scrape-off layer), a superimposed random background, hole velocity and lifetime, and background sheared flows are explored. The possibility of using the model to ascertain new information about edge turbulence is discussed. Work supported by the U.S. Department of Energy Office of Science, Office of Fusion Energy Sciences under Award Number DE-FG02-02ER54678.

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.

Tracking gas-liquid coexistence in fluids of charged soft dumbbells.

PubMed

Braun, Heiko; Hentschke, Reinhard

2009-10-01

The existence of gas-liquid coexistence in dipolar fluids with no other contribution to attractive interaction than dipole-dipole interaction is a basic and open question in the theory of fluids. Recent Monte Carlo work by Camp and co-workers indicates that a fluid of charged hard dumbbells does exhibit gas-liquid (g-l) coexistence. This system has the potential to answer the above fundamental question because the charge-to-charge separation, d , on the dumbbells may be reduced to, at least in principle, yield the dipolar fluid limit. Using the molecular-dynamics technique we present simulation results for the g-l critical point of charged soft dumbbells at fixed dipole moment as function of d . We do find a g-l critical point at finite temperature even at the smallest d value (10;{-4}) . Reversible aggregation appears to play less a role than in related model systems as d becomes small. Consequently attempts to interpret the simulation results using either an extension of Flory's lattice theory for polymer systems, which includes reversible assembly of monomers into chains, or the defect model for reversible networks proposed by Tlusty and Safran are not successful. The overall best qualitative interpretation of the critical parameters is obtained by considering the dumbbells as dipoles immersed in a continuum dielectric.

Polarization singularity indices in Gaussian laser beams

NASA Astrophysics Data System (ADS)

Freund, Isaac

2002-01-01

Two types of point singularities in the polarization of a paraxial Gaussian laser beam are discussed in detail. V-points, which are vector point singularities where the direction of the electric vector of a linearly polarized field becomes undefined, and C-points, which are elliptic point singularities where the ellipse orientations of elliptically polarized fields become undefined. Conventionally, V-points are characterized by the conserved integer valued Poincaré-Hopf index η, with generic value η=±1, while C-points are characterized by the conserved half-integer singularity index IC, with generic value IC=±1/2. Simple algorithms are given for generating V-points with arbitrary positive or negative integer indices, including zero, at arbitrary locations, and C-points with arbitrary positive or negative half-integer or integer indices, including zero, at arbitrary locations. Algorithms are also given for generating continuous lines of these singularities in the plane, V-lines and C-lines. V-points and C-points may be transformed one into another. A topological index based on directly measurable Stokes parameters is used to discuss this transformation. The evolution under propagation of V-points and C-points initially embedded in the beam waist is studied, as is the evolution of V-dipoles and C-dipoles.

Inversion of quasi-3D DC resistivity imaging data using artificial neural networks

NASA Astrophysics Data System (ADS)

Neyamadpour, Ahmad; Wan Abdullah, W. A. T.; Taib, Samsudin

2010-02-01

The objective of this paper is to investigate the applicability of artificial neural networks in inverting quasi-3D DC resistivity imaging data. An electrical resistivity imaging survey was carried out along seven parallel lines using a dipole-dipole array to confirm the validation of the results of an inversion using an artificial neural network technique. The model used to produce synthetic data to train the artificial neural network was a homogeneous medium of 100Ωm resistivity with an embedded anomalous body of 1000Ωm resistivity. The network was trained using 21 datasets (comprising 12159 data points) and tested on another 11 synthetic datasets (comprising 6369 data points) and on real field data. Another 24 test datasets (comprising 13896 data points) consisting of different resistivities for the background and the anomalous bodies were used in order to test the interpolation and extrapolation of network properties. Different learning paradigms were tried in the training process of the neural network, with the resilient propagation paradigm being the most efficient. The number of nodes, hidden layers, and efficient values for learning rate and momentum coefficient have been studied. Although a significant correlation between results of the neural network and the conventional robust inversion technique was found, the ANN results show more details of the subsurface structure, and the RMS misfits for the results of the neural network are less than seen with conventional methods. The interpreted results show that the trained network was able to invert quasi-3D electrical resistivity imaging data obtained by dipole-dipole configuration both rapidly and accurately.

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.

Five ab initio potential energy and dipole moment surfaces for hydrated NaCl and NaF. I. Two-body interactions.

PubMed

Wang, Yimin; Bowman, Joel M; Kamarchik, Eugene

2016-03-21

We report full-dimensional, ab initio-based potentials and dipole moment surfaces for NaCl, NaF, Na(+)H2O, F(-)H2O, and Cl(-)H2O. The NaCl and NaF potentials are diabatic ones that dissociate to ions. These are obtained using spline fits to CCSD(T)/aug-cc-pV5Z energies. In addition, non-linear least square fits using the Born-Mayer-Huggins potential are presented, providing accurate parameters based strictly on the current ab initio energies. The long-range behavior of the NaCl and NaF potentials is shown to go, as expected, accurately to the point-charge Coulomb interaction. The three ion-H2O potentials are permutationally invariant fits to roughly 20,000 coupled cluster CCSD(T) energies (awCVTZ basis for Na(+) and aVTZ basis for Cl(-) and F(-)), over a large range of distances and H2O intramolecular configurations. These potentials are switched accurately in the long range to the analytical ion-dipole interactions, to improve computational efficiency. Dipole moment surfaces are fits to MP2 data; for the ion-ion cases, these are well described in the intermediate- and long-range by the simple point-charge expression. The performance of these new fits is examined by direct comparison to additional ab initio energies and dipole moments along various cuts. Equilibrium structures, harmonic frequencies, and electronic dissociation energies are also reported and compared to direct ab initio results. These indicate the high fidelity of the new PESs.

Controlled dipole-dipole interactions between K Rydberg atoms in a laser-chopped effusive beam

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

Kutteruf, M. R.; Jones, R. R.

2010-12-15

We explore pulsed-field control of resonant dipole-dipole interactions between K Rydberg atoms. A laser-based atomic beam chopper is used to reduce the relative velocities of Rydberg atoms excited from an effusive thermal source. Resonant energy transfer (RET) between pairs of atoms is controlled via Stark tuning of the relevant Rydberg energy levels. Resonance line shapes in the electric field dependence of the RET probability are used to determine the effective temperature of the sample. We demonstrate that the relative atom velocities can be reduced to the point where the duration of the electric-field tuning pulses, and not the motion ofmore » neighboring atoms, defines the interaction time for each pair within the ensemble. Coherent, transform-limited broadening of the resonance line shape is observed as the tuning pulse duration is reduced below the natural time scale for collisions.« less

Hybrid immersed interface-immersed boundary methods for AC dielectrophoresis

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

Hossan, Mohammad Robiul; Department of Engineering and Physics, University of Central Oklahoma, Edmond, OK 73034-5209; Dillon, Robert

2014-08-01

Dielectrophoresis, a nonlinear electrokinetic transport mechanism, has become popular in many engineering applications including manipulation, characterization and actuation of biomaterials, particles and biological cells. In this paper, we present a hybrid immersed interface–immersed boundary method to study AC dielectrophoresis where an algorithm is developed to solve the complex Poisson equation using a real variable formulation. An immersed interface method is employed to obtain the AC electric field in a fluid media with suspended particles and an immersed boundary method is used for the fluid equations and particle transport. The convergence of the proposed algorithm as well as validation of themore » hybrid scheme with experimental results is presented. In this paper, the Maxwell stress tensor is used to calculate the dielectrophoretic force acting on particles by considering the physical effect of particles in the computational domain. Thus, this study eliminates the approximations used in point dipole methods for calculating dielectrophoretic force. A comparative study between Maxwell stress tensor and point dipole methods for computing dielectrophoretic forces are presented. The hybrid method is used to investigate the physics of dielectrophoresis in microfluidic devices using an AC electric field. The numerical results show that with proper design and appropriate selection of applied potential and frequency, global electric field minima can be obtained to facilitate multiple particle trapping by exploiting the mechanism of negative dielectrophoresis. Our numerical results also show that electrically neutral particles form a chain parallel to the applied electric field irrespective of their initial orientation when an AC electric field is applied. This proposed hybrid numerical scheme will help to better understand dielectrophoresis and to design and optimize microfluidic devices.« less

Optical model calculations of heavy-ion target fragmentation

NASA Technical Reports Server (NTRS)

Townsend, L. W.; Wilson, J. W.; Cucinotta, F. A.; Norbury, J. W.

1986-01-01

The fragmentation of target nuclei by relativistic protons and heavy ions is described within the context of a simple abrasion-ablation-final-state interaction model. Abrasion is described by a quantum mechanical formalism utilizing an optical model potential approximation. Nuclear charge distributions of the excited prefragments are calculated by both a hypergeometric distribution and a method based upon the zero-point oscillations of the giant dipole resonance. Excitation energies are estimated from the excess surface energy resulting from the abrasion process and the additional energy deposited by frictional spectator interactions of the abraded nucleons. The ablation probabilities are obtained from the EVA-3 computer program. Isotope production cross sections for the spallation of copper targets by relativistic protons and for the fragmenting of carbon targets by relativistic carbon, neon, and iron projectiles are calculated and compared with available experimental data.

Introduction and a Quick Look at MUESR, the Magnetic Structure and mUon Embedding Site Refinement Suite

NASA Astrophysics Data System (ADS)

Bonfà, Pietro; Onuorah, Ifeanyi John; De Renzi, Roberto

The estimation of the magnetic field generated at a given point by magnetic dipoles is an undergraduate exercise. However, under certain approximation, this is all that is needed to evaluate the local field at the muon site once the interstitial position of the muon in the unit cell is known. The development of an application to specifically solve this problem may therefore seem an excessive effort. At the same time, the lack of a general solution leads to the development of small ad hoc codes that are generally rewritten or re-adapted for different experiments and are poorly optimized. This and other motivations led to the development of MuESR, a python+C tool to perform dipolar field simulations. In this manuscript we will describe the tool, its features and its development strategies.

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.

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.

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

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.

Electrostatic stability of electron-positron plasmas in dipole geometry

NASA Astrophysics Data System (ADS)

Mishchenko, Alexey; Plunk, Gabriel G.; Helander, Per

2018-04-01

The electrostatic stability of electron-positron plasmas is investigated in the point-dipole and Z-pinch limits of dipole geometry. The kinetic dispersion relation for sub-bounce-frequency instabilities is derived and solved. For the zero-Debye-length case, the stability diagram is found to exhibit singular behaviour. However, when the Debye length is non-zero, a fluid mode appears, which resolves the observed singularity, and also demonstrates that both the temperature and density gradients can drive instability. It is concluded that a finite Debye length is necessary to determine the stability boundaries in parameter space. Landau damping is investigated at scales sufficiently smaller than the Debye length, where instability is absent.

On a neutral particle with permanent magnetic dipole moment in a magnetic medium

NASA Astrophysics Data System (ADS)

Bakke, K.; Salvador, C.

2018-03-01

We investigate quantum effects that stem from the interaction of a permanent magnetic dipole moment of a neutral particle with an electric field in a magnetic medium. We consider a long non-conductor cylinder that possesses a uniform distribution of electric charges and a non-uniform magnetization. We discuss the possibility of achieving this non-uniform magnetization from the experimental point of view. Besides, due to this non-uniform magnetization, the permanent magnetic dipole moment of the neutral particle also interacts with a non-uniform magnetic field. This interaction gives rise to a linear scalar potential. Then, we show that bound states solutions to the Schrödinger-Pauli equation can be achieved.

Beyond the electric-dipole approximation: A formulation and implementation of molecular response theory for the description of absorption of electromagnetic field radiation.

PubMed

List, Nanna Holmgaard; Kauczor, Joanna; Saue, Trond; Jensen, Hans Jørgen Aagaard; Norman, Patrick

2015-06-28

We present a formulation of molecular response theory for the description of a quantum mechanical molecular system in the presence of a weak, monochromatic, linearly polarized electromagnetic field without introducing truncated multipolar expansions. The presentation focuses on a description of linear absorption by adopting the energy-loss approach in combination with the complex polarization propagator formulation of response theory. Going beyond the electric-dipole approximation is essential whenever studying electric-dipole-forbidden transitions, and in general, non-dipolar effects become increasingly important when addressing spectroscopies involving higher-energy photons. These two aspects are examined by our study of the near K-edge X-ray absorption fine structure of the alkaline earth metals (Mg, Ca, Sr, Ba, and Ra) as well as the trans-polyenes. In following the series of alkaline earth metals, the sizes of non-dipolar effects are probed with respect to increasing photon energies and a detailed assessment of results is made in terms of studying the pertinent transition electron densities and in particular their spatial extension in comparison with the photon wavelength. Along the series of trans-polyenes, the sizes of non-dipolar effects are probed for X-ray spectroscopies on organic molecules with respect to the spatial extension of the chromophore.

Experimental evidence for an optical interference model for vibrational sum frequency generation on multilayer organic thin film systems. I. Electric dipole approximation.

PubMed

O'Brien, Daniel B; Massari, Aaron M

2015-01-14

In the field of vibrational sum frequency generation spectroscopy (VSFG) applied to organic thin film systems, a significant challenge to data analysis is in the accurate description of optical interference effects. Herein, we provide experimental evidence that a model recently developed in our lab provides an accurate description of this phenomenon. We studied the organic small molecule N,N'-dioctyl-3,4,9,10-perylenedicarboximide vapor deposited as a thickness gradient on silicon wafer substrates with two oxide thicknesses and two surface preps. VSFG data were obtained using the ssp and the sps polarization combinations in the imide carbonyl stretching region as a function of organic thickness. In this first of two reports, the data are modeled and interpreted within the ubiquitous electric dipole approximation for VSFG. The intrinsic sample responses are parameterized during the fitting routines while optical interference effects are simply calculated from the model using known refractive indices, thin film thicknesses, and beam angles. The results indicate that the thin film model provides a good description of optical interferences, indicating that interfacial terms are significant. Inconsistencies between the fitting results within the bounds of the electric dipole response motivate deliberation for additional effects to be considered in the second report.

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

Systematics of Rydberg Series of Diatomic Molecules and Correlation Diagrams

NASA Astrophysics Data System (ADS)

Lee, Chun-Woo

2015-06-01

Rydberg states are studied for H2, Li2, HeH, LiH and BeH using the multi-reference configuration interaction (MRCI) method. The systematics and regularities of the physical properties such as potential energies curves (PECs), quantum defect curves, permanent dipole moment and transition dipole moment curves of the Rydberg series are studied. They are explained using united atom perturbation theory by Bingel and Byers-Brown, Fermi model, Stark theory, and Mulliken's theory. Interesting mirror relationships of the dipole moments are observed between l-mixed Rydberg series, indicating that the members of the l-mixed Rydberg series have dipole moments with opposite directions, which are related to the reversal of the polarity of a dipole moment at the avoided crossing points. The assignment of highly excited states is difficult because of the usual absence of the knowledge on the behaviors of potential energy curves at small internuclear separation whereby the correlation between the united atom limit and separated atoms limit cannot be given. All electron MRCI calculations of PECs are performed to obtain the correlation diagrams between Rydberg orbitals at the united-atom and separated atoms limits.

Interfacial Cation-Defect Charge Dipoles in Stacked TiO2/Al2O3 Gate Dielectrics.

PubMed

Zhang, Liangliang; Janotti, Anderson; Meng, Andrew C; Tang, Kechao; Van de Walle, Chris G; McIntyre, Paul C

2018-02-14

Layered atomic-layer-deposited and forming-gas-annealed TiO 2 /Al 2 O 3 dielectric stacks, with the Al 2 O 3 layer interposed between the TiO 2 and a p-type germanium substrate, are found to exhibit a significant interface charge dipole that causes a ∼-0.2 V shift of the flat-band voltage and suppresses the leakage current density for gate injection of electrons. These effects can be eliminated by the formation of a trilayer dielectric stack, consistent with the cancellation of one TiO 2 /Al 2 O 3 interface dipole by the addition of another dipole of opposite sign. Density functional theory calculations indicate that the observed interface-dependent properties of TiO 2 /Al 2 O 3 dielectric stacks are consistent in sign and magnitude with the predicted behavior of Al Ti and Ti Al point-defect dipoles produced by local intermixing of the Al 2 O 3 /TiO 2 layers across the interface. Evidence for such intermixing is found in both electrical and physical characterization of the gate stacks.

The effects of pressure anisotropy on Birkeland currents in dipole and stretched magnetospheres

NASA Technical Reports Server (NTRS)

Birmingham, Thomas J.

1992-01-01

Attention is given to two effects which modify the rate of generation of Birkeland currents from the values given by the Vasyliunas (1970) formula in a dipole, namely, nonisotropic plasma pressure and the radial distention of magnetic field lines. The parallel current at any given point is the integrated effect of the diversion of perpendicular currents along the length of the flux tube from the equator. The result for j-parallel in I is fully nonlinear. In a dipole field the effect of anisotropy is modest: j-parallel at the ionosphere is, irrespective of the r0 value, about factor of 2.4 larger for a large P-parallel anisotropy (r = 0.1) than for the isotropic case and factor of 0.2 smaller for r = 10. In the stretched field the comparable values are factor of 10 and factor of 0.06 for a field line intersecting the ionosphere at a dipole colatitude of 16.4 deg and crossing the equator at r0 of 20. The results exhibit differences in plasma density and plasma pressure along field lines between the stretched and dipole models.

Electromagnetic moments and electric dipole transitions in carbon isotopes

NASA Astrophysics Data System (ADS)

Suzuki, Toshio; Sagawa, Hiroyuki; Hagino, Kouichi

2003-07-01

We carry out shell model calculations to study electromagnetic moments and electric dipole transitions of C isotopes. We point out the configuration dependence of the quadrupole and magnetic moments of the odd C isotopes, which will be useful to find out the deformations and the spin parities of the ground states of these nuclei. We also study the electric dipole states of C isotopes, focusing on the interplay between low energy pigmy strength and giant dipole resonances. As far as the energies of the resonances are concerned, reasonable agreement is obtained with available experimental data for the photoreaction cross sections in 12C, 13C, and 14C, both in the low energy region below ħω=14 MeV and in the high energy giant resonance region (14 MeV <ħω⩽30 MeV). The calculated transition strength below the giant dipole resonance (ħω⩽14 MeV) in C isotopes heavier than 15C is found to exhaust about 12 16 % of the classical Thomas-Reiche-Kuhn sum rule value and 50 80 % of the cluster sum rule value.

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.

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

Calculation of the Area of Stochastic Layer for a Single-Null Divertor Tokamak with the Effects of Dipole Coil Using Method of Maps

NASA Astrophysics Data System (ADS)

Basemore, Alphonso; Ali, Halima; Watson, Michael; Punjabi, Alkesh

1996-11-01

We calculate the variation in area of the stochastic scrape-off layer of a single-null divertor tokamak resulting from the effects of an externally placed dipole coil using the Method of Maps (Punjabi A, Verma A and Boozer A, Phys Rev Lett), 69, 3322 (1992) and J Plasma Phys, 52, 91 (1994). The unperturbed magnetic topology is represented by the Symmetric Simple Map (Ali H, Watson M, Mayer C, Punjabi A and Boozer A, Bull Am Phys Soc), 40, 1855 (1995). The effects of the dipole coil are repesented by the Dipole Map (Ali H, Watson M, Punjabi A and Boozer A, Sherwood Mtg), paper 1C20 (1996). A single dipole coil is placed across from the X-point below the last good surface. The strength of the dipole perturbation and the distance of the coil from last good surface are varied. The area of the stochastic layer is calculated using the method of fractal dimension. This work is supported by US DOE OFES. Alphonso Basemore is a HU CFRT Summer Fusion High School Workshop scholar from Mount Tabor High School in North Carolina. He is supported by NASA under its NASA SharpPlus Program.

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.

On the Far-Zone Electromagnetic Field of a Horizontal Electric Dipole Over an Imperfectly Conducting Half-Space With Extensions to Plasmonics

NASA Astrophysics Data System (ADS)

Michalski, Krzysztof A.; Lin, Hung-I.

2018-01-01

Second-order asymptotic formulas for the electromagnetic fields of a horizontal electric dipole over an imperfectly conducting half-space are derived using the modified saddle-point method. Application examples are presented for ordinary and plasmonic media, and the accuracy of the new formulation is assessed by comparisons with two alternative state-of-the-art theories and with the rigorous results of numerical integration.

Quantum phases for point-like charged particles and for electrically neutral dipoles in an electromagnetic field

NASA Astrophysics Data System (ADS)

Kholmetskii, A. L.; Missevitch, O. V.; Yarman, T.

2018-05-01

We point out that the known quantum phases for an electric/magnetic dipole moving in an electromagnetic (EM) field must be presented as the superposition of more fundamental quantum phases emerging for elementary charges. Using this idea, we find two new fundamental quantum phases for point-like charges, next to the known electric and magnetic Aharonov-Bohm (A-B) phases, named by us as the complementary electric and magnetic phases, correspondingly. We further demonstrate that these new phases can indeed be derived via the Schrödinger equation for a particle in an EM field, where however the operator of momentum is re-defined via the replacement of the canonical momentum of particle by the sum of its mechanical momentum and interactional field momentum for a system "charged particle and a macroscopic source of EM field". The implications of the obtained results are discussed.

Reverberation effects on directionality and response of stationary monopole and dipole sources in a wind tunnel

NASA Technical Reports Server (NTRS)

Baumeister, K. J.

1985-01-01

Analytical solutions for the three dimensional inhomogeneous wave equation with flow in a hardwall rectangular wind tunnel and in the free field are presented for a stationary monopole noise source. Dipole noise sources are calculated by combining two monopoles 180 deg out of phase. Numerical calculations for the modal content, spectral response and directivity for both monopole and dipole sources are presented. In addition, the effect of tunnel alterations, such as the addition of a mounting plate, on the tunnels reverberant response are considered. In the frequency range of practical importance for the turboprop response, important features of the free field directivity can be approximated in a hardwall wind tunnel with flow if the major lobe of the noise source is not directed upstream. However, for an omnidirectional source, such as a monopole, the hardwall wind tunnel and free field response are not comparable.

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.

Medium-induced change of the optical response of metal clusters in rare-gas matrices

NASA Astrophysics Data System (ADS)

Xuan, Fengyuan; Guet, Claude

2017-10-01

Interaction with the surrounding medium modifies the optical response of embedded metal clusters. For clusters from about ten to a few hundreds of silver atoms, embedded in rare-gas matrices, we study the environment effect within the matrix random phase approximation with exact exchange (RPAE) quantum approach, which has proved successful for free silver clusters. The polarizable surrounding medium screens the residual two-body RPAE interaction, adds a polarization term to the one-body potential, and shifts the vacuum energy of the active delocalized valence electrons. Within this model, we calculate the dipole oscillator strength distribution for Ag clusters embedded in helium droplets, neon, argon, krypton, and xenon matrices. The main contribution to the dipole surface plasmon red shift originates from the rare-gas polarization screening of the two-body interaction. The large size limit of the dipole surface plasmon agrees well with the classical prediction.

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.

Near-field excitation exchange between motionless point atoms located near the conductive surface

NASA Astrophysics Data System (ADS)

Kuraptsev, Aleksei S.; Sokolov, Igor M.

2018-04-01

On the basis of quantum microscopic approach we study the excitation dynamics of two motionless point atoms located near the perfectly conducting mirror. We have analyzed the spontaneous decay rate of individual atoms near the mirror as well as the strength of dipole-dipole interaction between different atoms. It is shown that the spontaneous decay rate of an excited atom significantly depends on the distance from this atom to the mirror. In the case when the interatomic separation is less or comparable with the wavelength of resonant radiation, the spontaneous decay dynamics of an excited atom is described by multi-exponential law. It depends both the interatomic separation and the spatial orientation of diatomic quasimolecule.

Five ab initio potential energy and dipole moment surfaces for hydrated NaCl and NaF. I. Two-body interactions

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

Wang, Yimin, E-mail: yimin.wang@emory.edu; Bowman, Joel M., E-mail: jmbowma@emory.edu; Kamarchik, Eugene, E-mail: eugene.kamarchik@gmail.com

2016-03-21

We report full-dimensional, ab initio-based potentials and dipole moment surfaces for NaCl, NaF, Na{sup +}H{sub 2}O, F{sup −}H{sub 2}O, and Cl{sup −}H{sub 2}O. The NaCl and NaF potentials are diabatic ones that dissociate to ions. These are obtained using spline fits to CCSD(T)/aug-cc-pV5Z energies. In addition, non-linear least square fits using the Born-Mayer-Huggins potential are presented, providing accurate parameters based strictly on the current ab initio energies. The long-range behavior of the NaCl and NaF potentials is shown to go, as expected, accurately to the point-charge Coulomb interaction. The three ion-H{sub 2}O potentials are permutationally invariant fits to roughly 20 000more » coupled cluster CCSD(T) energies (awCVTZ basis for Na{sup +} and aVTZ basis for Cl{sup −} and F{sup −}), over a large range of distances and H{sub 2}O intramolecular configurations. These potentials are switched accurately in the long range to the analytical ion-dipole interactions, to improve computational efficiency. Dipole moment surfaces are fits to MP2 data; for the ion-ion cases, these are well described in the intermediate- and long-range by the simple point-charge expression. The performance of these new fits is examined by direct comparison to additional ab initio energies and dipole moments along various cuts. Equilibrium structures, harmonic frequencies, and electronic dissociation energies are also reported and compared to direct ab initio results. These indicate the high fidelity of the new PESs.« less

Conventional and reciprocal approaches to the inverse dipole localization problem for N(20)-P (20) somatosensory evoked potentials.

PubMed

Finke, Stefan; Gulrajani, Ramesh M; Gotman, Jean; Savard, Pierre

2013-01-01

The non-invasive localization of the primary sensory hand area can be achieved by solving the inverse problem of electroencephalography (EEG) for N(20)-P(20) somatosensory evoked potentials (SEPs). This study compares two different mathematical approaches for the computation of transfer matrices used to solve the EEG inverse problem. Forward transfer matrices relating dipole sources to scalp potentials are determined via conventional and reciprocal approaches using individual, realistically shaped head models. The reciprocal approach entails calculating the electric field at the dipole position when scalp electrodes are reciprocally energized with unit current-scalp potentials are obtained from the scalar product of this electric field and the dipole moment. Median nerve stimulation is performed on three healthy subjects and single-dipole inverse solutions for the N(20)-P(20) SEPs are then obtained by simplex minimization and validated against the primary sensory hand area identified on magnetic resonance images. Solutions are presented for different time points, filtering strategies, boundary-element method discretizations, and skull conductivity values. Both approaches produce similarly small position errors for the N(20)-P(20) SEP. Position error for single-dipole inverse solutions is inherently robust to inaccuracies in forward transfer matrices but dependent on the overlapping activity of other neural sources. Significantly smaller time and storage requirements are the principal advantages of the reciprocal approach. Reduced computational requirements and similar dipole position accuracy support the use of reciprocal approaches over conventional approaches for N(20)-P(20) SEP source localization.

Subtraction method in the Second Random Phase Approximation

NASA Astrophysics Data System (ADS)

Gambacurta, Danilo

2018-02-01

We discuss the subtraction method applied to the Second Random Phase Approximation (SRPA). This method has been proposed to overcome double counting and stability issues appearing in beyond mean-field calculations. We show that the subtraction procedure leads to a considerable reduction of the SRPA downwards shift with respect to the random phase approximation (RPA) spectra and to results that are weakly cutoff dependent. Applications to the isoscalar monopole and quadrupole response in 16O and to the low-lying dipole response in 48Ca are shown and discussed.

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

Alternative dipole magnets for ISABELLE

NASA Astrophysics Data System (ADS)

Taylor, C.; Althaus, R.; Caspi, S.; Gilbert, W.; Hassenzahl, W. V.; Meuser, R.; Rechen, J.; Warren, R.

1982-05-01

A dipole magnet, intended as a possible alternative for the ISABELLE main ring magnet, was designed. Three layers of FNAL Doubler/Saver conductor were used. Two 1.3-m-long models were built and tested, both with and without an iron core, and in both helium I and helium II. The training behavior, cyclic energy loss, point of quench initiation, and quench velocity were determined. A central field of 6.5 tesla was obtained in He I (4.4 K), and 7.6 tesla in He II (1.8K).

Analysis of seismic sources for different mechanisms of fracture growth for microseismic monitoring applications

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

Duchkov, A. A., E-mail: DuchkovAA@ipgg.sbras.ru; Novosibirsk State University, Novosibirsk, 630090; Stefanov, Yu. P., E-mail: stefanov@ispms.tsc.ru

2015-10-27

We have developed and illustrated an approach for geomechanic modeling of elastic wave generation (microsiesmic event occurrence) during incremental fracture growth. We then derived properties of effective point seismic sources (radiation patterns) approximating obtained wavefields. These results establish connection between geomechanic models of hydraulic fracturing and microseismic monitoring. Thus, the results of the moment tensor inversion of microseismic data can be related to different geomechanic scenarios of hydraulic fracture growth. In future, the results can be used for calibrating hydrofrac models. We carried out a series of numerical simulations and made some observations about wave generation during fracture growth. Inmore » particular when the growing fracture hits pre-existing crack then it generates much stronger microseismic event compared to fracture growth in homogeneous medium (radiation pattern is very close to the theoretical dipole-type source mechanism)« less

Optical third harmonic generation in the magnetic semiconductor EuSe

NASA Astrophysics Data System (ADS)

Lafrentz, M.; Brunne, D.; Kaminski, B.; Pavlov, V. V.; Pisarev, R. V.; Henriques, A. B.; Yakovlev, D. R.; Springholz, G.; Bauer, G.; Bayer, M.

2012-01-01

Third harmonic generation (THG) has been studied in europium selenide EuSe in the vicinity of the band gap at 2.1-2.6 eV and at higher energies up to 3.7 eV. EuSe is a magnetic semiconductor crystalizing in centrosymmetric structure of rock-salt type with the point group m3m. For this symmetry the crystallographic and magnetic-field-induced THG nonlinearities are allowed in the electric-dipole approximation. Using temperature, magnetic field, and rotational anisotropy measurements, the crystallographic and magnetic-field-induced contributions to THG were unambiguously separated. Strong resonant magnetic-field-induced THG signals were measured at energies in the range of 2.1-2.6 eV and 3.1-3.6 eV for which we assign to transitions from 4f7 to 4f65d1 bands, namely involving 5d(t2g) and 5d(eg) states.

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.

A color gradient in the soft X-ray diffuse background

NASA Technical Reports Server (NTRS)

Snowden, S. L.; Schmitt, J. H. M. M.; Edwards, B. C.

1990-01-01

It is shown that the deviations of the soft X-ray diffuse background B band to C band intensity ratio from a constant value can be described as a simple dipole-like variation across the sky. In terms of the observed Wisconsin B/C band intensity ratio, the mean value is 0.355, the dipole magnitude is 0.106, and the positive dipole axis points toward l = 168.7 deg, b = 11.2 deg, almost in the galactic anticenter direction. This gradient in the spectral hardness can be due to several causes; the simplest is a temperature gradient in the X-ray emitting plasma of the local cavity from about 10 exp 6.2 K toward the galactic center to about 10 exp 5.9 K in the anticenter direction. While the physical origin of such a temperature gradient is uncertain, the alignment of the dipole with the higher temperature (and absorbed) Loop I region may be significant.

Many-body dispersion interactions from the exchange-hole dipole moment model

NASA Astrophysics Data System (ADS)

Otero-de-la-Roza, A.; Johnson, Erin R.

2013-02-01

In this article, we present the extension of the exchange-hole dipole moment model (XDM) of dispersion interactions to the calculation of two-body and three-body dispersion energy terms to any order, 2l-pole oscillator strengths, and polarizabilities. By using the newly-formulated coefficients, we study the relative importance of the higher-order two-body and the leading non-additive three-body (triple-dipole) interactions in gas-phase as well as in condensed systems. We show that the two-body terms up to R-10, but not the terms of higher-order, are essential in the correct description of the dispersion energy, while there are a number of difficulties related to the choice of the damping function, which precludes the use three-body triple-dipole contributions in XDM. We conclude that further study is required before the three-body term can be used in production XDM density-functional calculations and point out the salient problems regarding its use.

Multimodality localization of epileptic foci

NASA Astrophysics Data System (ADS)

Desco, Manuel; Pascau, Javier; Pozo, M. A.; Santos, Andres; Reig, Santiago; Gispert, Juan D.; Garcia-Barreno, Pedro

2001-05-01

This paper presents a multimodality approach for the localization of epileptic foci using PET, MRI and EEG combined without the need of external markers. Mutual Information algorithm is used for MRI-PET registration. Dipole coordinates (provided by BESA software) are projected onto the MRI using a specifically developed algorithm. The four anatomical references used for electrode positioning (nasion, inion and two preauricular points) are located on the MRI using a triplanar viewer combined with a surface-rendering tool. Geometric transformation using deformation of the ideal sphere used for dipole calculations is then applied to match the patient's brain size and shape. Eight treatment-refractory epileptic patients have been studied. The combination of the anatomical information from the MRI, hipoperfusion areas in PET and dipole position and orientation helped the physician in the diagnosis of epileptic focus location. Neurosurgery was not indicated for patients where PET and dipole results were inconsistent; in two cases it was clinically indicated despite the mismatch, showing a negative follow up. The multimodality approach presented does not require external markers for dipole projection onto the MRI, this being the main difference with previous methods. The proposed method may play an important role in the indication of surgery for treatment- refractory epileptic patients.

Magnetic quenching of photonic activity in Fe3O4-elastomer composite

NASA Astrophysics Data System (ADS)

Ma, Danhao; Hess, Dustin T.; Shetty, Pralav P.; Adu, Kofi W.; Bell, Richard C.; Terrones, Mauricio

2016-01-01

We report a quenching phenomenon within the visible region of the electromagnetic spectrum in the photonic response of a passive Fe3O4-silicone elastomer composite film due to magnetically aligned Fe3O4 nanoparticles. We performed systematic studies of the polarization dependence, the effect of particle size, and an in- and out-of-plane particle alignment on the optical response of the Fe3O4-silicone elastomer composites using a UV/vis/NIR spectrometer. We observed systematic redshifts in the response of the out-of-plane composite films with increasing particle alignment and weight that are attributed to dipole-induced effects. There were no observable shifts in the spectra of the in-plane films, suggesting the orientation of the magnetic dipole and the induced electric dipole play a crucial role in the optical response. A dramatic suppression to near quenching of the photonic response occurred in films containing moderate concentrations of the aligned nanoparticles. This is attributed to the interplay between the intra- and the interparticle dipoles. This occurred even when low magnetic fields were used during the curing process, suggesting that particle alignment and particle size limitation are critical in the manipulation of the photonic properties. A dipole approximation model is used to explain the quenching phenomenon. An active system of such a composite has a potential application in magneto-optic switches.

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

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

PubMed

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

2017-03-06

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

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.

Beyond the electric-dipole approximation: A formulation and implementation of molecular response theory for the description of absorption of electromagnetic field radiation

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

List, Nanna Holmgaard, E-mail: nhl@sdu.dk; Jensen, Hans Jørgen Aagaard; Kauczor, Joanna

2015-06-28

We present a formulation of molecular response theory for the description of a quantum mechanical molecular system in the presence of a weak, monochromatic, linearly polarized electromagnetic field without introducing truncated multipolar expansions. The presentation focuses on a description of linear absorption by adopting the energy-loss approach in combination with the complex polarization propagator formulation of response theory. Going beyond the electric-dipole approximation is essential whenever studying electric-dipole-forbidden transitions, and in general, non-dipolar effects become increasingly important when addressing spectroscopies involving higher-energy photons. These two aspects are examined by our study of the near K-edge X-ray absorption fine structure ofmore » the alkaline earth metals (Mg, Ca, Sr, Ba, and Ra) as well as the trans-polyenes. In following the series of alkaline earth metals, the sizes of non-dipolar effects are probed with respect to increasing photon energies and a detailed assessment of results is made in terms of studying the pertinent transition electron densities and in particular their spatial extension in comparison with the photon wavelength. Along the series of trans-polyenes, the sizes of non-dipolar effects are probed for X-ray spectroscopies on organic molecules with respect to the spatial extension of the chromophore.« less

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).

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.

An extension of the Lighthill theory of jet noise to encompass refraction and shielding

NASA Technical Reports Server (NTRS)

Ribner, Herbert S.

1995-01-01

A formalism for jet noise prediction is derived that includes the refractive 'cone of silence' and other effects; outside the cone it approximates the simple Lighthill format. A key step is deferral of the simplifying assumption of uniform density in the dominant 'source' term. The result is conversion to a convected wave equation retaining the basic Lighthill source term. The main effect is to amend the Lighthill solution to allow for refraction by mean flow gradients, achieved via a frequency-dependent directional factor. A general formula for power spectral density emitted from unit volume is developed as the Lighthill-based value multiplied by a squared 'normalized' Green's function (the directional factor), referred to a stationary point source. The convective motion of the sources, with its powerful amplifying effect, also directional, is already accounted for in the Lighthill format: wave convection and source convection are decoupled. The normalized Green's function appears to be near unity outside the refraction dominated 'cone of silence', this validates our long term practice of using Lighthill-based approaches outside the cone, with extension inside via the Green's function. The function is obtained either experimentally (injected 'point' source) or numerically (computational aeroacoustics). Approximation by unity seems adequate except near the cone and except when there are shrouding jets: in that case the difference from unity quantifies the shielding effect. Further extension yields dipole and monopole source terms (cf. Morfey, Mani, and others) when the mean flow possesses density gradients (e.g., hot jets).

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

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.

Injector Design for a Model Electron Ring at the University of Maryland

NASA Astrophysics Data System (ADS)

Godlove, T.; Bernal, S.; Deng, J. J.; Li, Y.; Reiser, M.; Wang, J. G.; Zou, Y.

1997-05-01

A model electron recirculator is being developed at the University of Maryland. It employs a 10-keV, space-charge-dominated beam injected into a 1.8-m radius ring equipped with a strong-focusing lattice based on printed-circuit quadrupoles and dipoles. The motivation and general features are described in separate papers. Here we describe the design for injecting a single-turn bunch into the ring. The system includes a low-emittance e-gun, matching section, pulsed dipole and Panofsky quadrupole. The dipole at the injection point must deflect the beam -10^circ during entry and +10^circ after entry, with about 25 ns transition time. The Panofsky quadrupole must be off during entry and on for subsequent laps, with a similar rise time.

Controlling electric, magnetic, and chiral dipolar emission with PT-symmetric potentials

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

Alaeian, Hadiseh; Dionne, Jennifer A.

We investigate the effect of parity-time (PT) symmetric optical potentials on the radiation of achiral and chiral dipole sources. Two properties unique to PT-symmetric potentials are observed. First, the dipole can be tuned to behave as a strong optical emitter or absorber based on the non-Hermiticity parameter and the dipole location. Second, exceptional points give rise to new system resonances that lead to orders-of-magnitude enhancements in the dipolar emitted or absorbed power. Utilizing these properties, we show that enantiomers of chiral molecules near PT-symmetric metamaterials exhibit a 4.5-fold difference in their emitted power and decay rate. The results of thismore » work could enable new atom-cavity interactions for quantum optics, as well as all-optical enantioselective separation.« less

Self-assembly of skyrmion-dressed chiral nematic colloids with tangential anchoring.

PubMed

Pandey, M B; Porenta, T; Brewer, J; Burkart, A; Copar, S; Zumer, S; Smalyukh, Ivan I

2014-06-01

We describe dipolar nematic colloids comprising mutually bound solid microspheres, three-dimensional skyrmions, and point defects in a molecular alignment field of chiral nematic liquid crystals. Nonlinear optical imaging and numerical modeling based on minimization of Landau-de Gennes free energy reveal that the particle-induced skyrmions resemble torons and hopfions, while matching surface boundary conditions at the interfaces of liquid crystal and colloidal spheres. Laser tweezers and videomicroscopy reveal that the skyrmion-colloidal hybrids exhibit purely repulsive elastic pair interactions in the case of parallel dipoles and an unexpected reversal of interaction forces from repulsive to attractive as the center-to-center distance decreases for antiparallel dipoles. The ensuing elastic self-assembly gives rise to colloidal chains of antiparallel dipoles with particles entangled by skyrmions.

Effect of rotational diffusion in an orientational potential well on the point spread function of electric dipole emitters.

PubMed

Stallinga, Sjoerd

2015-02-01

A study is presented of the point spread function (PSF) of electric dipole emitters that go through a series of absorption-emission cycles while the dipole orientation is changing due to rotational diffusion within the constraint of an orientational potential well. An analytical expression for the PSF is derived valid for arbitrary orientational potential wells in the limit of image acquisition times much larger than the rotational relaxation time. This framework is used to study the effects of the direction of incidence, polarization, and degree of coherence of the illumination. In the limit of fast rotational diffusion on the scale of the fluorescence lifetime the illumination influences only the PSF height, not its shape. In the limit of slow rotational diffusion on the scale of the fluorescence lifetime there is a significant effect on the PSF shape as well, provided the illumination is (partially) coherent. For oblique incidence, illumination asymmetries can arise in the PSF that give rise to position offsets in localization based on Gaussian spot fitting. These asymmetries persist in the limit of free diffusion in a zero orientational potential well.

Anisotropic semivortices in dipolar spinor condensates controlled by Zeeman splitting

NASA Astrophysics Data System (ADS)

Liao, Bingjin; Li, Shoubo; Huang, Chunqing; Luo, Zhihuan; Pang, Wei; Tan, Haishu; Malomed, Boris A.; Li, Yongyao

2017-10-01

Spatially anisotropic solitary vortices, i.e., bright anisotropic vortex solitons (AVSs), supported by anisotropic dipole-dipole interactions, were recently predicted in spin-orbit-coupled binary Bose-Einstein condensates (BECs), in the form of two-dimensional semivortices (complexes built of zero-vorticity and vortical components). We demonstrate that the shape of the AVSs—horizontal or vertical, with respect to the in-plane polarization of the atomic dipole moments in the underlying BEC—may be effectively controlled by the strength Ω of the Zeeman splitting (ZS). A transition from the horizontal to vertical shape with the increase of Ω is found numerically and explained analytically. At the transition point, the AVS assumes the shape of an elliptical ring. The mobility of horizontal AVSs is studied, too, with the conclusion that, with the increase of Ω , their negative effective mass changes the sign to positive via a point at which the effective mass diverges. Lastly, we report a new species of inverted AVSs, with the zero-vorticity and vortex component placed in lower- and higher-energy components, as defined by the ZS. They are excited states, with respect to the ground states provided by the usual AVSs. Quite surprisingly, inverted AVSs are stable in a large parameter region.

Astrophysical relevance of the low-energy dipole strength of 206Pb

NASA Astrophysics Data System (ADS)

Tonchev, A. P.; Tsoneva, N.; Goriely, S.; Bhatia, C.; Arnold, C. W.; Hammond, S. L.; Kelley, J. H.; Kwan, E.; Lenske, H.; Piekarewicz, J.; Raut, R.; Rusev, G.; Shizuma, T.; Tornow, W.

2018-05-01

The dipole strength of 206Pb was studied below the neutron separation energy using photon scattering experiments at the HIGS facility. Utilizing the technique of nuclear resonance fluorescence with 100% linearly-polarized photon beams, the spins, parities, branching ratios and decay widths of excited states in 206Pb from 4.9 - 8.1 MeV have been measured. The new experimental information is used to reliably predict the neutron capture cross section of 205Pb, an important branch point nucleus along the s-process path of nucleosynthesis.

The average motion of a charged particle in a dipole field

NASA Technical Reports Server (NTRS)

Chen, A. J.; Stern, D. P.

1974-01-01

The numerical representation of the average motion of a charged particle trapped in a geomagnetic field is developed. An assumption is made of the conservation of the first two adiabatic invariants where integration is along a field line between mirror points. The averaged motion also involved the parameters defining the magnetic field line to which the particle is attached. Methods involved in obtaining the motion in the equatorial plane of model magnetospheres are based on Hamiltonian functions. The restrictions imposed by the special nature of the dipole field are defined.

Computer Simulation of Magnetic Nova Shell Expantion

NASA Astrophysics Data System (ADS)

Dudnikova, Galina; Nikitin, Sergei; Snytnikov, Valeri; Vshivkov, Vitali

2000-10-01

An asymmetrical character of the shell expantion observed at many Nova may be associated with infuence of an inherent star magnetic field. Magneto-dipole energy of a Nova is much less than a kinetic energy of an exploding envelope. By this reason the conventional hydrodynamic models of point-like explosion with a spherical outward-directed shock wave do not consider effect of star magnetic field on the plasma movement. We used the numerical model based on the system of equations of the hybrid type( MHD approximation for electrons and Vlasov kinetic equations for ions). PIC-method for solving Vlasov equations was used. It gives an opportunaty to consider a complicated multi-flow motion of particles in plasma at super-Alfven velocity. At the beginning there is an immobile (cold) background plasma of a homogeneous concentration in a cylindrical region with a dipole magnetic field. Into the central spherical region of radius R, where the magnetic field remains uniform and constant , the external plasma does not penetrate with elastic reflections of ions at the spherical core surface. This boundary is spaced at r<

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.

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.

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.

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.

[The influence of mutual arrangement of the electric dipole and the spatial nonuniformity of brain electrical conductivity on the solution of the direct task of electroencephalography using the method of finite elements].

PubMed

Stavtsev, A Iu; Ushakov, V L

2010-01-01

The results of comparing the solutions of the direct task of electroencephalography on a spherical model and a spherical model with one nonuniformity are discussed. The nonuniformity was simulated by two parabolas situated on the same axis of symmetry and crossing the boundary of the gray and white matters. The region between the larger and the smaller parabolas had the physical characteristics of the gray matter, and the region inside the smaller parabola had the characteristics of the cerebrospinal fluid. The task was to find a combination of the parameters (the distance between the dipole and the nonuniformity, the angle of rotation of the dipole relative to the nonuniformity, the sizes of the dipole and the nonuniformity, etc.) that provides the maximum effect of the difference of potentials on the outer surface of the scalp in the spherical model with one nonuniformity and the spherical model. The influence of the points of ground location on the value of the effect was analyzed (ground only at the right ear and ground at both ears). The data obtained show that a maximum difference of potentials is reached at the positions of dipoles close to tangential relative to the scalp surface.

Characteristics of the Footprints of Field Lines for Variable Location of Plate for a Single-Null Divertor Tokamak with the Effects of Dipole Coil Using Method of Maps

NASA Astrophysics Data System (ADS)

Burton, Joni; Ali, Halima; Punjabi, Alkesh

1996-11-01

We determine the properties of the footprint of the magnetic field lines from the stochastic scrape-off layer of a single-null divertor tokamak including the effects of an externally placed dipole coil as the location of the divertor plate is varied. We use the Method of Maps (Punjabi A, Verma A and Boozer A, Phys Rev Lett), 69, 3322 (1992) and J Plasma Phys, 52, 91 (1994) for this investigation. The unperturbed magnetic topology is represented by the Symmetric Simple Map (Ali H, Watson M, Mayer C, Punjabi A and Boozer A, Bull Am Phys Soc), 40, 1855 (1995). The effects of the dipole coil are repesented by the Dipole Map (Ali H, Watson M, Punjabi A and Boozer A, Sherwood Mtg), paper 1C20 (1996). A single dipole coil is placed across from the X-point below the last good surface. The area of the footprint is calculated using the method of fractal dimesion. This work is supported by US DOE OFES. Joni Burton is an undergraduate mathematics major at Hampton University. She is a Ronald E. McNair Scholar at HU supported by R. E. McNair Foundation.

Exotic Structure of Carbon Isotopes

NASA Astrophysics Data System (ADS)

Suzuki, Toshio; Sagawa, Hiroyuki; Hagino, Kouichi

2003-12-01

Ground state properties of C isotopes, deformation and elecromagnetic moments, as well as electric dipole transition strength are investigated. We first study the ground state properties of C isotopes using a deformed Hartree-Fock (HF) + BCS model with Skyrme interactions. Isotope dependence of the deformation properties is investigated. Shallow deformation minima are found in several neutron-rich C isotopes. It is also shown that the deformation minima appear in both the oblate and the prolate sides in 17C and 19C having almost the same binding energies. Next, we carry out shell model calculations to study electromagnetic moments and electric dipole transitions of C isotopes. We point out the clear configuration dependence of the quadrupole and magnetic moments in the odd C isotopes, which will be useful to find out the deformation and spin-parities of the ground states of these nuclei. Electric dipole states of C isotopes are studied focusing on the interplay between low energy Pigmy strength and giant dipole resonances. Low peak energies, two-peak structure and large widths of the giant resonances show deformation effects. Calculated transition strength below dipole giant resonance in heavier C isotopes than 15C is found to exhaust 12 ~ 15% of the Thomas-Reiche-Kuhn sum rule value and 50 ~ 80% of the cluster sum rule value.

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.

Time-resolved stimulated emission depletion and energy transfer dynamics in two-photon excited EGFP.

PubMed

Masters, T A; Robinson, N A; Marsh, R J; Blacker, T S; Armoogum, D A; Larijani, B; Bain, A J

2018-04-07

Time and polarization-resolved stimulated emission depletion (STED) measurements are used to investigate excited state evolution following the two-photon excitation of enhanced green fluorescent protein (EGFP). We employ a new approach for the accurate STED measurement of the hitherto unmeasured degree of hexadecapolar transition dipole moment alignment α 40 present at a given excitation-depletion (pump-dump) pulse separation. Time-resolved polarized fluorescence measurements as a function of pump-dump delay reveal the time evolution of α 40 to be considerably more rapid than predicted for isotropic rotational diffusion in EGFP. Additional depolarization by homo-Förster resonance energy transfer is investigated for both α 20 (quadrupolar) and α 40 transition dipole alignments. These results point to the utility of higher order dipole correlation measurements in the investigation of resonance energy transfer processes.

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.

On the possibility of detecting local refractive index changes in optically transparent objects by means of a point nanoantenna attached to a fibre microaxicon

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

Kulchin, Yu N; Vitrik, O B; Kuchmizhak, A A

2014-10-31

It is shown theoretically that the use of the spectral registration of the dipole local plasmon resonance (DLPR) displacement in a single spherical gold nanoantenna, placed near the surface of a homogeneous dielectric medium, allows the mapping of extremely small variations (to 5 × 10{sup -4}) of the refractive index (RI) of this medium. Using the quasi-static approximation, we have developed an analytic model that allows evaluation of the spectral displacement of the nanoantenna DLPR depending on the variation in the medium refractive index. The point probe based on a fibre microaxicon with a gold spherical nanoantenna attached to itsmore » top is proposed that allows practical implementation of the developed RI scanning method. Numerical calculations of the probe characteristics using the time-domain finite-difference method are presented, and it is shown that for the case of a gold spherical nanoantenna of small size, comparable with the skin layer thickness in gold, the relative spectral shift value is in good agreement with the results obtained by using the developed analytic model. (laser applications and other topics in quantum electronics)« less

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.

Imaging atoms from resonance fluorescence spectrum beyond the diffraction limit

NASA Astrophysics Data System (ADS)

Liao, Zeyang; Al-Amri, Mohammad; Zubairy, M. Suhail

2014-03-01

We calculate the resonance fluorescence spectrum of a linear chain of two-level atoms driven by a gradient coherent laser field. The result shows that we can determine the positions of atoms from the spectrum even when the atoms locate within subwavelength range and the dipole-dipole interaction is significant. This far-field resonance fluorescence localization microscopy method does not require point-by-point scanning and it may be more time-efficient. We also give a possible scheme to extract the position information in an extended region without requiring more peak power of laser. We also briefly discuss how to do a 2D imaging based on our scheme. This work is supported by grants from the King Abdulaziz City for Science and Technology (KACST) and the Qatar National Research Fund (QNRF) under the NPRP project.

Blob-hole correlation model for edge turbulence and comparisons with NSTX gas puff imaging data

NASA Astrophysics Data System (ADS)

Myra, J. R.; Zweben, S. J.; Russell, D. A.

2018-07-01

Gas puff imaging (GPI) observations made in NSTX (Zweben et al 2017 Phys. Plasmas 24 102509) have revealed two-point spatial correlations of edge and scrape-off layer (SOL) turbulence in the plane perpendicular to the magnetic field. A common feature is the occurrence of dipole-like patterns with significant regions of negative correlation. In this paper, we explore the possibility that these dipole patterns may be due to blob-hole pairs. Statistical methods are applied to determine the two-point spatial correlation that results from a model of blob-hole pair formation. It is shown that the model produces dipole correlation patterns that are qualitatively similar to the GPI data in several respects. Effects of the reference location (confined surfaces or SOL), a superimposed random background, hole velocity and lifetime, and background sheared flows are explored and discussed with respect to experimental observations. Additional analysis of the experimental GPI dataset is performed to further test this blob-hole correlation model. A time delay two-point spatial correlation study did not reveal inward propagation of the negative correlation structures that were postulated to correspond to holes in the data nor did it suggest that the negative correlation structures are due to neutral shadowing. However, tracking of the highest and lowest values (extrema) of the normalized GPI fluctuations shows strong evidence for mean inward propagation of minima and outward propagation of maxima, in qualitative agreement with theoretical expectations. Other properties of the experimentally observed extrema are discussed.

Multi-transmitter multi-receiver null coupled systems for inductive detection and characterization of metallic objects

NASA Astrophysics Data System (ADS)

Smith, J. Torquil; Morrison, H. Frank; Doolittle, Lawrence R.; Tseng, Hung-Wen

2007-03-01

Equivalent dipole polarizabilities are a succinct way to summarize the inductive response of an isolated conductive body at distances greater than the scale of the body. Their estimation requires measurement of secondary magnetic fields due to currents induced in the body by time varying magnetic fields in at least three linearly independent (e.g., orthogonal) directions. Secondary fields due to an object are typically orders of magnitude smaller than the primary inducing fields near the primary field sources (transmitters). Receiver coils may be oriented orthogonal to primary fields from one or two transmitters, nulling their response to those fields, but simultaneously nulling to fields of additional transmitters is problematic. If transmitter coils are constructed symmetrically with respect to inversion in a point, their magnetic fields are symmetric with respect to that point. If receiver coils are operated in pairs symmetric with respect to inversion in the same point, then their differenced output is insensitive to the primary fields of any symmetrically constructed transmitters, allowing nulling to three (or more) transmitters. With a sufficient number of receivers pairs, object equivalent dipole polarizabilities can be estimated in situ from measurements at a single instrument sitting, eliminating effects of inaccurate instrument location on polarizability estimates. The method is illustrated with data from a multi-transmitter multi-receiver system with primary field nulling through differenced receiver pairs, interpreted in terms of principal equivalent dipole polarizabilities as a function of time.

Structural properties of glucose-dimethylsulfoxide solutions probed by Raman spectroscopy

NASA Astrophysics Data System (ADS)

Paolantoni, Marco; Gallina, Maria Elena; Sassi, Paola; Morresi, Assunta

2009-04-01

Raman spectroscopy was employed to achieve a molecular level description of solvation properties in glucose-dimethylsulfoxide (DMSO) solutions. The analysis of Raman spectra confirms the importance of the dipole-dipole interaction in determining structural properties of pure DMSO; the overall intermolecular structure is maintained in the whole 20-75 °C temperature range investigated. The blueshift of the CH stretching modes observed at higher temperatures points out that CH3⋯O contacts contribute to the cohesive energy of the DMSO liquid system. The addition of glucose perturbs the intermolecular ordering of DMSO owing to the formation of stable solute-solvent hydrogen bonds. The average number of OH⋯OS contacts (3.2±0.3) and their corresponding energy (˜20 kJ/mol) were estimated. Besides, the concentration dependence of the CH stretching bands and the behavior of the noncoincidence effect on the SO band, suggest that the dipole-dipole and CH3⋯O interactions among DMSO molecules are disfavored within the glucose solvation layer. These findings contribute to improve our understanding about the microscopic origin of solvent properties of DMSO toward more complex biomolecular systems.

Deflection and trapping of a counter-rotating vortex pair by a flat plate

NASA Astrophysics Data System (ADS)

Nitsche, Monika

2017-12-01

The interaction of a counter-rotating vortex pair (dipole) with a flat plate in its path is studied numerically. The vortices are initially separated by a distance D (dipole size) and placed far upstream of a plate of length L . The plate is centered on the dipole path and inclined relative to it at an incident angle βi. At first, the plate is held fixed in place. The vortices approach the plate, travel around it, and then leave as a dipole with unchanged velocity but generally a different travel direction, measured by a transmitted angle βt. For certain plate angles the transmitted angle is highly sensitive to changes in the incident angle. The sensitivity increases as the dipole size decreases relative to the plate length. In fact, for sufficiently small values of D /L , singularities appear: near critical values of βi, the dipole trajectory undergoes a topological discontinuity under changes of βi or D /L . The discontinuity is characterized by a jump in the winding number of one vortex around the plate, and in the time that the vortices take to leave the plate. The jumps occur repeatedly in a self-similar, fractal fashion, within a region near the critical values of βi, showing the existence of incident angles that trap the vortices, which never leave the plate. The number of these trapping regions increases as the parameter D /L decreases, and the dependence of the motion on βi becomes increasingly complex. The simulations thus show that even in this apparently simple scenario, the inviscid dynamics of a two-point-vortex system interacting with a stationary wall is surprisingly rich. The results are then applied to separate an incoming stream of dipoles by an oscillating plate.

Progress on the Development of the Nb 3Sn 11T Dipole for the High Luminosity Upgrade of LHC

DOE PAGES

Savary, Frederic; Bajko, Marta; Bordini, Bernardo; ...

2017-02-08

The high-luminosity large hadron collider (LHC) project at CERN entered into the production phase in October 2015 after the completion of the design study phase. In the meantime, the development of the 11 T dipole needed for the upgrade of the collimation system of the machine made significant progress with very good performance of the first two-in-one magnet model of 2-m length made at CERN. The 11 T dipole, which is more powerful than the current main dipoles of LHC, can be made shorter with an equivalent integrated field. This will allow creating space for the installation of additional collimatorsmore » in specific locations of the dispersion suppressor regions. Following tests carried out during heavy ions runs of LHC in the end of 2015, and a more recent review of the project budget, the installation plan for the 11 T dipole was revised. Consequently, one 11 T dipole full assembly containing two 11 T dipoles of 5.5-m length will be installed on either side of interaction point 7. These two units shall be installed during the long shutdown 2 in years 2019-2020. After a brief reminder on the design features of the magnet, this paper describes the current status of the development activities, in particular the short model programme and the construction of the first full scale prototype at CERN. Finally, critical operations such as the reaction treatment and the coil impregnation are discussed, the quench performance tests results of the two-in-one model are reviewed and finally, the plan toward the production for the long shut down 2 is described.« less

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'.

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.

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.

Proton environment of reduced Rieske iron-sulfur cluster probed by two-dimensional ESEEM spectroscopy

PubMed Central

Kolling, Derrick R. J.; Samoilova, Rimma I.; Shubin, Alexander A.; Crofts, Antony R.; Dikanov, Sergei A.

2008-01-01

The proton environment of the reduced [2Fe-2S] cluster in the water-soluble head domain of the Rieske iron—sulfur protein (ISF) from the cytochrome bc1 complex of Rhodobacter sphaeroides has been studied by orientation-selected X-band 2D ESEEM. The 2D spectra show multiple cross-peaks from protons, with considerable overlap. Samples in which 1H2O water was replaced by 2H2O were used to determine which of the observed peaks belong to exchangeable protons, likely involved in hydrogen bonds in the neighborhood of the cluster. By correlating the cross-peaks from 2D spectra recorded at different parts of the EPR spectrum, lines from nine distinct proton signals were identified. Assignment of the proton signals was based on a point-dipole model for interaction with electrons of Fe(III) and Fe(II) ions, using the high-resolution structure of ISF from Rb. sphaeroides. Analysis of experimental and calculated tensors has led us to conclude that even 2D spectra do not completely resolve all contributions from nearby protons. Particularly, the seven resolved signals from non-exchangeable protons could be produced by at least thirteen protons. The contributions from exchangeable protons were resolved by difference spectra (1H2O minus 2H2O), and assigned to two groups of protons with distinct anisotropic hyperfine values. The largest measured coupling exceeded any calculated value. This discrepancy could result from limitations of the point dipole approximation in dealing with the distribution of spin density over the sulfur atoms of the cluster and the cysteine ligands, or from differences between the structure in solution and the crystallographic structure. The approach demonstrated here provides a paradigm for a wide range of studies in which hydrogen-bonding interactions with metallic centers has a crucial role in understanding of function. PMID:19099453

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.

Is there evidence for a nuclear Foucault pendulum

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

Hilton, R.R.

1990-12-03

Recent observations of the giant dipole resonance in states at high angular momentum and temperature have shown an effective narrowing of the resonance. It is pointed out that this may be interpreted as a signature of rotation of the nucleus about a symmetry axis. In this limit, the giant dipole orientation freezes in the plane of rotation, the analog of the Foucault pendulum positioned at the North Pole. All effects of rotation, other than those of pure deformation, cease to be present. In this region it is thus possible to probe the nuclear shape directly, uncontaminated by rotational effects.

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

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.

Flexoelectricity in Carbon Nanostructures: Nanotubes, Fullerenes, and Nanocones.

PubMed

Kvashnin, Alexander G; Sorokin, Pavel B; Yakobson, Boris I

2015-07-16

We report theoretical analysis of the electronic flexoelectric effect associated with nanostructures of sp(2) carbon (curved graphene). Through the density functional theory calculations, we establish the universality of the linear dependence of flexoelectric atomic dipole moments on local curvature in various carbon networks (carbon nanotubes, fullerenes with high and low symmetry, and nanocones). The usefulness of such dependence is in the possibility to extend the analysis of any carbon systems with local deformations with respect to their electronic properties. This result is exemplified by exploring of flexoelectric effect in carbon nanocones that display large dipole moment, cumulative over their surface yet surprisingly scaling exactly linearly with the length, and with sine-law dependence on the apex angle, dflex ~ L sin(α). Our study points out the opportunity of predicting the electric dipole moment distribution on complex graphene-based nanostructures based only on the local curvature information.

Time-resolved stimulated emission depletion and energy transfer dynamics in two-photon excited EGFP

NASA Astrophysics Data System (ADS)

Masters, T. A.; Robinson, N. A.; Marsh, R. J.; Blacker, T. S.; Armoogum, D. A.; Larijani, B.; Bain, A. J.

2018-04-01

Time and polarization-resolved stimulated emission depletion (STED) measurements are used to investigate excited state evolution following the two-photon excitation of enhanced green fluorescent protein (EGFP). We employ a new approach for the accurate STED measurement of the hitherto unmeasured degree of hexadecapolar transition dipole moment alignment ⟨α40 ⟩ present at a given excitation-depletion (pump-dump) pulse separation. Time-resolved polarized fluorescence measurements as a function of pump-dump delay reveal the time evolution of ⟨α40 ⟩ to be considerably more rapid than predicted for isotropic rotational diffusion in EGFP. Additional depolarization by homo-Förster resonance energy transfer is investigated for both ⟨α20 ⟩ (quadrupolar) and ⟨α40 ⟩ transition dipole alignments. These results point to the utility of higher order dipole correlation measurements in the investigation of resonance energy transfer processes.

Decay dynamics in the coupled-dipole model

NASA Astrophysics Data System (ADS)

Araújo, M. O.; Guerin, W.; Kaiser, R.

2018-06-01

Cooperative scattering in cold atoms has gained renewed interest, in particular in the context of single-photon superradiance, with the recent experimental observation of super- and subradiance in dilute atomic clouds. Numerical simulations to support experimental signatures of cooperative scattering are often limited by the number of dipoles which can be treated, well below the number of atoms in the experiments. In this paper, we provide systematic numerical studies aimed at matching the regime of dilute atomic clouds. We use a scalar coupled-dipole model in the low excitation limit and an exclusion volume to avoid density-related effects. Scaling laws for super- and subradiance are obtained and the limits of numerical studies are pointed out. We also illustrate the cooperative nature of light scattering by considering an incident laser field, where half of the beam has a ? phase shift. The enhanced subradiance obtained under such condition provides an additional signature of the role of coherence in the detected signal.

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.

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.

Monopole and dipole estimation for multi-frequency sky maps by linear regression

NASA Astrophysics Data System (ADS)

Wehus, I. K.; Fuskeland, U.; Eriksen, H. K.; Banday, A. J.; Dickinson, C.; Ghosh, T.; Górski, K. M.; Lawrence, C. R.; Leahy, J. P.; Maino, D.; Reich, P.; Reich, W.

2017-01-01

We describe a simple but efficient method for deriving a consistent set of monopole and dipole corrections for multi-frequency sky map data sets, allowing robust parametric component separation with the same data set. The computational core of this method is linear regression between pairs of frequency maps, often called T-T plots. Individual contributions from monopole and dipole terms are determined by performing the regression locally in patches on the sky, while the degeneracy between different frequencies is lifted whenever the dominant foreground component exhibits a significant spatial spectral index variation. Based on this method, we present two different, but each internally consistent, sets of monopole and dipole coefficients for the nine-year WMAP, Planck 2013, SFD 100 μm, Haslam 408 MHz and Reich & Reich 1420 MHz maps. The two sets have been derived with different analysis assumptions and data selection, and provide an estimate of residual systematic uncertainties. In general, our values are in good agreement with previously published results. Among the most notable results are a relative dipole between the WMAP and Planck experiments of 10-15μK (depending on frequency), an estimate of the 408 MHz map monopole of 8.9 ± 1.3 K, and a non-zero dipole in the 1420 MHz map of 0.15 ± 0.03 K pointing towards Galactic coordinates (l,b) = (308°,-36°) ± 14°. These values represent the sum of any instrumental and data processing offsets, as well as any Galactic or extra-Galactic component that is spectrally uniform over the full sky.

Flow properties and hydrodynamic interactions of rigid spherical microswimmers

NASA Astrophysics Data System (ADS)

Adhyapak, Tapan Chandra; Jabbari-Farouji, Sara

2017-11-01

We analyze a minimal model for a rigid spherical microswimmer and explore the consequences of its extended surface on the interplay between its self-propulsion and flow properties. The model is the first order representation of microswimmers, such as bacteria and algae, with rigid bodies and flexible propelling appendages. The flow field of such a microswimmer at finite distances significantly differs from that of a point-force (Stokeslet) dipole. For a suspension of microswimmers, we derive the grand mobility matrix that connects the motion of an individual swimmer to the active and passive forces and torques acting on all the swimmers. Our investigation of the mobility tensors reveals that hydrodynamic interactions among rigid-bodied microswimmers differ considerably from those among the corresponding point-force dipoles. Our results are relevant for the study of collective behavior of hydrodynamically interacting microswimmers by means of Stokesian dynamics simulations at moderate concentrations.

Structural distortions in monolayers of binary semiconductors

NASA Astrophysics Data System (ADS)

Kumari, Poonam; Debnath, Saikat; Mahadevan, Priya

2018-01-01

We examine the structural properties of free-standing II-VI and III-V semiconductors at the monolayer limit within first principle density functional theory calculations. A nonpolar buckled structure was found to be favored over a polar buckled structure. While an obvious reason for this may be traced to the contribution from dipole-dipole interactions present in the polar structure which would destabilize it with respect to the nonpolar structure, Coulomb interactions between electrons on the cations and anions are found to be the reason for the nonpolar structure to be favoured. A route to tune the Coulomb interaction between the electrons on the cations and anions is through biaxial tensile strain. This allows for a planar graphitic phase in CdS to be stabilized at just 2% tensile strain. Strain also shifts the valence band maximum from the Γ point to the K point, opening up opportunities for exploring spin-valley physics in these materials.

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.

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.

Medium-induced gluon radiation and colour decoherence beyond the soft approximation

NASA Astrophysics Data System (ADS)

Apolinário, Liliana; Armesto, Néstor; Milhano, José Guilherme; Salgado, Carlos A.

2015-02-01

We derive the in-medium gluon radiation spectrum off a quark within the path integral formalism at finite energies, including all next-to-eikonal corrections in the propagators of quarks and gluons. Results are computed for finite formation times, including interference with vacuum amplitudes. By rewriting the medium averages in a convenient manner we present the spectrum in terms of dipole cross sections and a colour decoherence parameter with the same physical origin as that found in previous studies of the antenna radiation. This factorisation allows us to present a simple physical picture of the medium-induced radiation for any value of the formation time, that is of interest for a probabilistic implementation of the modified parton shower. Known results are recovered for the particular cases of soft radiation and eikonal quark and for the case of a very long medium, with length much larger than the average formation times for medium-induced radiation. Technical details of the computation of the relevant n-point functions in colour space and of the required path integrals in transverse space are provided. The final result completes the calculation of all finite energy corrections for the radiation off a quark in a QCD medium that exist in the small angle approximation and for a recoilless medium.

One-dimensional model of interacting-step fluctuations on vicinal surfaces: Analytical formulas and kinetic Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Patrone, Paul N.; Einstein, T. L.; Margetis, Dionisios

2010-12-01

We study analytically and numerically a one-dimensional model of interacting line defects (steps) fluctuating on a vicinal crystal. Our goal is to formulate and validate analytical techniques for approximately solving systems of coupled nonlinear stochastic differential equations (SDEs) governing fluctuations in surface motion. In our analytical approach, the starting point is the Burton-Cabrera-Frank (BCF) model by which step motion is driven by diffusion of adsorbed atoms on terraces and atom attachment-detachment at steps. The step energy accounts for entropic and nearest-neighbor elastic-dipole interactions. By including Gaussian white noise to the equations of motion for terrace widths, we formulate large systems of SDEs under different choices of diffusion coefficients for the noise. We simplify this description via (i) perturbation theory and linearization of the step interactions and, alternatively, (ii) a mean-field (MF) approximation whereby widths of adjacent terraces are replaced by a self-consistent field but nonlinearities in step interactions are retained. We derive simplified formulas for the time-dependent terrace-width distribution (TWD) and its steady-state limit. Our MF analytical predictions for the TWD compare favorably with kinetic Monte Carlo simulations under the addition of a suitably conservative white noise in the BCF equations.

Energetic particles in the pre-dawn magnetotail of Jupiter

NASA Technical Reports Server (NTRS)

Schardt, A. W.; Mcdonald, F. B.; Trainor, J. H.

1980-01-01

A detailed account is given of the energetic electron and proton populations as observed with Voyagers 1 and 2 during their passes through the dawn magnetotail of Jupiter. The region between 20 and 150 R sub J is dominated by a thin plasma sheet, where trapped energetic electron and proton fluxes reach their maximum. Proton spectra can be represented by an exponential in rigidity with a characteristic energy of approximately 50 keV. Proton anisotropies were consistent with corotation even at 100 R sub J. A major proton acceleration event as well as several cases of field aligned proton streaming were observed. The flux of 0.4 MeV protons decreases by three orders of magnitude between 30 and 90 R sub J and then remains relatively constant to the magnetopause. Fine structure in the data indicate longitudinal asymmetries with respect to the dipole orientation. Electron spectra in the magnetosheath and interplanetary space are modulated by the Jovian longitude relative to the subsolar point.

Effective axial-vector strength and β-decay systematics

NASA Astrophysics Data System (ADS)

Delion, D. S.; Suhonen, J.

2014-09-01

We use the weak axial-vector coupling strength g_{\\text{A}} as a key parameter to reproduce simultaneously the available data for both the Gamow-Teller \\beta^- and \\beta^+/\\text{EC} decay rates in nine triplets of isobars with mass numbers A=70,78,100,104,106,110,116,128,130 . We use the proton-neutron quasiparticle random-phase approximation (pnQRPA) with schematic dipole interaction containing particle-particle and particle-hole parts with mass-dependent strengths. Our analysis points to a strongly quenched effective value g_{\\text{A}}\\approx 0.3 , with a relative error of 28%. We then perform a systematic computation of 218 experimentally known \\beta^- and \\beta^+/\\text{EC} decays with quite a remarkable success. The presently extracted value of g_{\\text{A}} should be taken as an effective one, specific for a given nuclear theory framework. Present studies suggest that the effective g_{\\text{A}} is suitable for the description of decay transitions to 1^+ states at moderate excitation, below the Gamow-Teller giant resonance region.

Nonconventional screening of the Coulomb interaction in FexOy clusters: An ab initio study

NASA Astrophysics Data System (ADS)

Peters, L.; Şaşıoǧlu, E.; Rossen, S.; Friedrich, C.; Blügel, S.; Katsnelson, M. I.

2017-04-01

From microscopic point-dipole model calculations of the screening of the Coulomb interaction in nonpolar systems by polarizable atoms, it is known that screening strongly depends on dimensionality. For example, in one-dimensional systems, the short-range interaction is screened, while the long-range interaction is antiscreened. This antiscreening is also observed in some zero-dimensional structures, i.e., molecular systems. By means of ab initio calculations in conjunction with the random-phase approximation (RPA) within the FLAPW method, we study screening of the Coulomb interaction in FexOy clusters. For completeness, these results are compared with their bulk counterpart magnetite. It appears that the on-site Coulomb interaction is very well screened both in the clusters and bulk. On the other hand, for the intersite Coulomb interaction, the important observation is made that it is almost constant throughout the clusters, while for the bulk it is almost completely screened. More precisely and interestingly, in the clusters antiscreening is observed by means of ab initio calculations.

Blob-hole correlation model for edge turbulence and comparisons with NSTX gas puff imaging data

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

Myra, J. R.; Zweben, S. J.; Russell, D. A.

We report that gas puff imaging (GPI) observations made in NSTX [Zweben S J, et al., 2017 Phys. Plasmas 24 102509] have revealed two-point spatial correlations of edge and scrape-off layer turbulence in the plane perpendicular to the magnetic field. A common feature is the occurrence of dipole-like patterns with significant regions of negative correlation. In this paper, we explore the possibility that these dipole patterns may be due to blob-hole pairs. Statistical methods are applied to determine the two-point spatial correlation that results from a model of blob-hole pair formation. It is shown that the model produces dipole correlationmore » patterns that are qualitatively similar to the GPI data in several respects. Effects of the reference location (confined surfaces or scrape-off layer), a superimposed random background, hole velocity and lifetime, and background sheared flows are explored and discussed with respect to experimental observations. Additional analysis of the experimental GPI dataset is performed to further test this blob-hole correlation model. A time delay two-point spatial correlation study did not reveal inward propagation of the negative correlation structures that were postulated to correspond to holes in the data nor did it suggest that the negative correlation structures are due to neutral shadowing. However, tracking of the highest and lowest values (extrema) of the normalized GPI fluctuations shows strong evidence for mean inward propagation of minima and outward propagation of maxima, in qualitative agreement with theoretical expectations. Finally, other properties of the experimentally observed extrema are discussed.« less

Blob-hole correlation model for edge turbulence and comparisons with NSTX gas puff imaging data

DOE PAGES

Myra, J. R.; Zweben, S. J.; Russell, D. A.

2018-05-15

We report that gas puff imaging (GPI) observations made in NSTX [Zweben S J, et al., 2017 Phys. Plasmas 24 102509] have revealed two-point spatial correlations of edge and scrape-off layer turbulence in the plane perpendicular to the magnetic field. A common feature is the occurrence of dipole-like patterns with significant regions of negative correlation. In this paper, we explore the possibility that these dipole patterns may be due to blob-hole pairs. Statistical methods are applied to determine the two-point spatial correlation that results from a model of blob-hole pair formation. It is shown that the model produces dipole correlationmore » patterns that are qualitatively similar to the GPI data in several respects. Effects of the reference location (confined surfaces or scrape-off layer), a superimposed random background, hole velocity and lifetime, and background sheared flows are explored and discussed with respect to experimental observations. Additional analysis of the experimental GPI dataset is performed to further test this blob-hole correlation model. A time delay two-point spatial correlation study did not reveal inward propagation of the negative correlation structures that were postulated to correspond to holes in the data nor did it suggest that the negative correlation structures are due to neutral shadowing. However, tracking of the highest and lowest values (extrema) of the normalized GPI fluctuations shows strong evidence for mean inward propagation of minima and outward propagation of maxima, in qualitative agreement with theoretical expectations. Finally, other properties of the experimentally observed extrema are discussed.« less

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.

The 11 T dipole for HL-LHC: Status and plan

DOE PAGES

Savary, F.; Barzi, E.; Bordini, B.; ...

2016-06-01

The upgrade of the Large Hadron Collider (LHC) collimation system includes additional collimators in the LHC lattice. The longitudinal space for these collimators will be created by replacing some of the LHC main dipoles with shorter but stronger dipoles compatible with the LHC lattice and main systems. The project plan comprises the construction of two cryoassemblies containing each of the two 11-T dipoles of 5.5-m length for possible installation on either side of interaction point 2 of LHC in the years 2018-2019 for ion operation, and the installation of two cryoassemblies on either side of interaction point 7 of LHCmore » in the years 2023-2024 for proton operation. The development program conducted in conjunction between the Fermilab and CERN magnet groups is progressing well. The development activities carried out on the side of Fermilab were concluded in the middle of 2015 with the fabrication and test of a 1-m-long two-in-one model and those on the CERN side are ramping up with the construction of 2-m-long models and the preparation of the tooling for the fabrication of the first full-length prototype. The engineering design of the cryomagnet is well advanced, including the definition of the various interfaces, e.g., with the collimator, powering, protection, and vacuum systems. Several practice coils of 5.5-m length have been already fabricated. This paper describes the overall progress of the project, the final design of the cryomagnet, and the performance of the most recent models. Furthermore, the overall plan toward the fabrication of the series magnets for the two phases of the upgrade of the LHC collimation system is also presented.« less

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

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.

The sound field of a rotating dipole in a plug flow.

PubMed

Wang, Zhao-Huan; Belyaev, Ivan V; Zhang, Xiao-Zheng; Bi, Chuan-Xing; Faranosov, Georgy A; Dowell, Earl H

2018-04-01

An analytical far field solution for a rotating point dipole source in a plug flow is derived. The shear layer of the jet is modelled as an infinitely thin cylindrical vortex sheet and the far field integral is calculated by the stationary phase method. Four numerical tests are performed to validate the derived solution as well as to assess the effects of sound refraction from the shear layer. First, the calculated results using the derived formulations are compared with the known solution for a rotating dipole in a uniform flow to validate the present model in this fundamental test case. After that, the effects of sound refraction for different rotating dipole sources in the plug flow are assessed. Then the refraction effects on different frequency components of the signal at the observer position, as well as the effects of the motion of the source and of the type of source are considered. Finally, the effect of different sound speeds and densities outside and inside the plug flow is investigated. The solution obtained may be of particular interest for propeller and rotor noise measurements in open jet anechoic wind tunnels.

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.

Physics Notes.

ERIC Educational Resources Information Center

School Science Review, 1978

1978-01-01

Discusses some high school physics demonstrations and experiments on a variety of topics: such as uses of the dipole, the vapour-liquid critical point, velocity of sound in metallic rods, the flux-density near a bar magnet, and a different style logic gate using basic units. (GA)

Magnetic dipole moment determination by near-field analysis

NASA Technical Reports Server (NTRS)

Eichhorn, W. L.

1972-01-01

A method for determining the magnetic moment of a spacecraft from magnetic field data taken in a limited region of space close to the spacecraft. The spacecraft's magnetic field equations are derived from first principles. With measurements of this field restricted to certain points in space, the near-field equations for the spacecraft are derived. These equations are solved for the dipole moment by a least squares procedure. A method by which one can estimate the magnitude of the error in the calculations is also presented. This technique was thoroughly tested on a computer. The test program is described and evaluated, and partial results are presented.

Field-controllable second harmonic generation at a graphene oxide heterointerface

NASA Astrophysics Data System (ADS)

Fernandes, Gustavo E.; Kim, Jin Ho; Osgood, Richard, III; Xu, Jimmy

2018-03-01

We report on the voltage-dependent SHG signal obtained in a reduced-graphene oxide (rGO)/p-type Si heterointerface. A simple qualitative model considering the interaction between the heterointerface depletion region potential and the naturally occurring surface dipole layer on the rGO is introduced to account for the characteristics of the SHG signal, specifically, a minimum point at ≈ -3 V bias on the rGO side of the interface. This feature-rich system has the potential to provide field-controllable surface-dipole moments and second-order nonlinearities, which may find applications in tunable nonlinear photonic devices for realizing second-harmonic generation and optical-rectification.

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.

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.

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.

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.

Spatial and temporal variations of the fine-structure constant in the Finslerian universe

NASA Astrophysics Data System (ADS)

Li, Xin; Lin, Hai-Nan

2017-06-01

Recent observations show that the electromagnetic fine-structure constant, α e , may vary with space and time. In the framework of Finsler spacetime, we propose here an anisotropic cosmological model, in which both spatial and temporal variations of α e are allowed. Our model naturally leads to the dipole structure of α e , and predicts that the dipole amplitude increases with time. We fit our model to the most up-to-date measurements of α e from the quasar absorption lines. It is found that the dipole direction points towards (l,b) = (330.2°±7.3°,-13.0°±5.6°) in galactic coordinates, and the anisotropic parameter is b 0 = (0.47±0.09) × 10-5, which corresponds to a dipole amplitude (7.2±1.4)×10-8 at redshift z = 0.015. This is consistent with the upper limit of the variation of α e measured in the Milky Way. We also fit our model to Union2.1 type Ia supernovae, and find that the preferred direction of Union2.1 is consistent with the dipole direction of α e . Supported by Fundamental Research Funds for Central Universities (106112016CDJCR301206), National Natural Science Fund of China (11305181, 11547035, 11603005), and Open Project Program of State Key Laboratory of Theoretical Physics, Institute of Theoretical Physics, Chinese Academy of Sciences, China (Y5KF181CJ1).

Dipole and Coulomb forces in electron capture dissociation and electron transfer dissociation mass spectroscopy.

PubMed

Świerszcz, Iwona; Skurski, Piotr; Simons, Jack

2012-02-23

Ab initio electronic structure calculations were performed on a doubly charged polypeptide model H(+)-Lys(Ala)(19)-CO-CH(NH(2))-CH(2)-SS-CH(2)-(NH(2))CH-CO-(Ala)(19)-Lys-H(+) consisting of a C-terminal protonated Lys followed by a 19-Ala α-helix with a 20th Ala-like unit whose side chain is linked by a disulfide bond to a corresponding Ala-like unit connected to a second 19-Ala α-helix terminated by a second C-terminal-protonated Lys. The Coulomb potentials arising from the two charged Lys residues and dipole potentials arising from the two oppositely directed 72 D dipoles of the α-helices act to stabilize the SS bond's σ* orbital. The Coulomb potentials provide stabilization of 1 eV, while the two large dipoles generate an additional 4 eV. Such stabilization allows the SS σ* orbital to attach an electron and thereby generate disulfide bond cleavage products. Although calculations are performed only on SS bond cleavage, discussion of N-C(α) bond cleavage caused by electron attachment to amide π* orbitals is also presented. The magnitudes of the stabilization energies as well as the fact that they arise from Coulomb and dipole potentials are supported by results on a small model system consisting of a H(3)C-SS-CH(3) molecule with positive and negative fractional point charges to its left and right designed to represent (i) two positive charges ca. 32 Å distant (i.e., the two charged Lys sites of the peptide model) and (ii) two 72 D dipoles (i.e., the two α-helices). Earlier workers suggested that internal dipole forces in polypeptides could act to guide incoming free electrons (i.e., in electron capture dissociation (ECD)) toward the positive end of the dipole and thus affect the branching ratios for cleaving various bonds. Those workers argued that, because of the huge mass difference between an anion donor and a free electron, internal dipole forces would have a far smaller influence over the trajectory of a donor (i.e., in electron transfer dissociation (ETD)). The present findings suggest that, in addition to their effects on guiding electron or donor trajectories, dipole potentials (in combination with Coulomb potentials) also alter the energies of SS σ* and amide π* orbitals, which then affects the ability of these orbitals to bind an electron. Thus, both by trajectory-guiding and by orbital energy stabilization, Coulomb and dipole potentials can have significant influences on the branching ratios of ECD and ETC in which disulfide or N-C(α) bonds are cleaved. © 2012 American Chemical Society

A dual-band reconfigurable Yagi-Uda antenna with diverse radiation patterns

NASA Astrophysics Data System (ADS)

Saurav, Kushmanda; Sarkar, Debdeep; Srivastava, Kumar Vaibhav

2017-07-01

In this paper, a dual-band pattern reconfigurable antenna is proposed. The antenna comprises of a dual-band complementary split ring resonators (CSRRs) loaded dipole as the driven element and two copper strips with varying lengths as parasitic segments on both sides of the driven dipole. PIN diodes are used with the parasitic elements to control their electrical length. The CSRRs loading provide a lower order mode in addition to the reference dipole mode, while the parasitic elements along with the PIN diodes are capable of switching the omni-directional radiation of the dual-band driven element to nine different configurations of radiation patterns which include bi-directional end-fire, broadside, and uni-directional end-fire in both the operating bands. A prototype of the designed antenna together with the PIN diodes and DC bias lines is fabricated to validate the concept of dual-band radiation pattern diversity. The simulation and measurement results are in good agreement. The proposed antenna can be used in wireless access points for PCS and WLAN applications.

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%.

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.

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.

Energy Band Gap Dependence of Valley Polarization of the Hexagonal Lattice

NASA Astrophysics Data System (ADS)

Ghalamkari, Kazu; Tatsumi, Yuki; Saito, Riichiro

2018-02-01

The origin of valley polarization of the hexagonal lattice is analytically discussed by tight binding method as a function of energy band gap. When the energy gap decreases to zero, the intensity of optical absorption becomes sharp as a function of k near the K (or K') point in the hexagonal Brillouin zone, while the peak intensity at the K (or K') point keeps constant with decreasing the energy gap. When the dipole vector as a function of k can have both real and imaginary parts that are perpendicular to each other in the k space, the valley polarization occurs. When the dipole vector has only real values by selecting a proper phase of wave functions, the valley polarization does not occur. The degree of the valley polarization may show a discrete change that can be relaxed to a continuous change of the degree of valley polarization when we consider the life time of photo-excited carrier.

New methods for interpretation of magnetic vector and gradient tensor data I: eigenvector analysis and the normalised source strength

NASA Astrophysics Data System (ADS)

Clark, David A.

2012-09-01

Acquisition of magnetic gradient tensor data is likely to become routine in the near future. New methods for inverting gradient tensor surveys to obtain source parameters have been developed for several elementary, but useful, models. These include point dipole (sphere), vertical line of dipoles (narrow vertical pipe), line of dipoles (horizontal cylinder), thin dipping sheet, and contact models. A key simplification is the use of eigenvalues and associated eigenvectors of the tensor. The normalised source strength (NSS), calculated from the eigenvalues, is a particularly useful rotational invariant that peaks directly over 3D compact sources, 2D compact sources, thin sheets and contacts, and is independent of magnetisation direction. In combination the NSS and its vector gradient determine source locations uniquely. NSS analysis can be extended to other useful models, such as vertical pipes, by calculating eigenvalues of the vertical derivative of the gradient tensor. Inversion based on the vector gradient of the NSS over the Tallawang magnetite deposit obtained good agreement between the inferred geometry of the tabular magnetite skarn body and drill hole intersections. Besides the geological applications, the algorithms for the dipole model are readily applicable to the detection, location and characterisation (DLC) of magnetic objects, such as naval mines, unexploded ordnance, shipwrecks, archaeological artefacts, and buried drums.

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.

Effect of Dipole Perturbation on a Good Confining Surface Near X Point

NASA Astrophysics Data System (ADS)

Prakash, Sushant; Witmer, Lisa; Punjabi, Alkesh; Ali, Halima

2002-11-01

We analyze effects of dipole perturbation on a good magnetic surface of a single null divertor tokamak using the method of maps developed by Punjabi and Boozer /1/. Unperturbed fields are represented by the Symmetric Simple Map /2/. Effects of high MN perturbation are represented by the Dipole Map (DM) /2/ given by: x_n+1 = x_n+2δ s^3x_n[(y_n-y_s+s) / [x_n+1^2+(y_n-y_s+s)^2]^2], y_n+1 = y_n+δ s^3x_n[[(y_n-y_s+s)^2-x_n+1^2] / [x_n+1^2+(y_n-y_s+s)^2]^2] The good surface is x_0=0 and y_0=0.952873. We start with the strength of perturbation, δ=0, increase it slowly, and observe how the surface changes. The results will be presented. This project is supported by the QEM network NASA Sharp Plus program and by DE-FG02-02ER54673. The work is done on the FUSION1 server under Profs. Ali and Punjabi 1. Punjabi A., Verma A. and Boozer A., Phys. Rev. Lett., 69, 3322 (1992) 2. Ali H., Punjabi A. and Boozer A., Dipole Map for Single-null Divertor Tokamak, 2002 International Congress on Plasma Physics, Manly, Australia.

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.

Electric Dipolar Kondo Effect Emerging from a Vibrating Magnetic Ion

NASA Astrophysics Data System (ADS)

Hotta, Takashi; Ueda, Kazuo

2012-06-01

When a magnetic ion vibrates in a metal, it inevitably introduces a new channel of hybridization with conduction electrons, and in general, the vibrating ion induces an electric dipole moment. In such a situation, we find that magnetic and nonmagnetic Kondo effects alternatively occur due to the screening of the spin moment and electric dipole moment of the vibrating ion. In particular, the electric dipolar two-channel Kondo effect is found to occur for a weak Coulomb interaction. We also show that a magnetically robust heavy-electron state appears near the fixed point of the electric dipolar two-channel Kondo effect. We believe that the vibrating magnetic ion opens a new door in Kondo physics.

Influence of magnetic field structure on the conduction cooling of flare loops

NASA Technical Reports Server (NTRS)

Antiochos, S. K.; Sturrock, P. A.

1976-01-01

A simple model facilitates calculation of the influence of magnetic-field configuration on the conduction cooling rate of a hot post-flare coronal plasma. The magnetic field is taken to be that produced by a line dipole or point dipole at an arbitrary depth below the chromosphere. For the high temperatures (at least 10 million K) produced by flares, the plasma may remain static and isobaric. The influence of the field is such as to increase the heat flux (per unit area) into the chromosphere, but to decrease the total conduction cooling of the flare plasma. This leads to a significant enhancement of the total energy radiated by the flare plasma.

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

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.

Polyelectrolytes and Their Biological Interactions

PubMed Central

Katchalsky, A.

1964-01-01

Polyelectrolytes are water-soluble electrically charged polymers. Their properties are determined by the interplay of the electrical forces, the Brownian motion of the macromolecular chain, and intermolecular Van der Waals forces. Charged polyacids or polybases are stretched by the electrostatic forces, as evidenced by increase in solution viscosity, or by the stretching of polyelectrolyte gels. The electrical field of the polyions is neutralized by a dense atmosphere of counter-ions. The counter-ion attraction to the polyions is expressed by a reduction of the osmotic activity of the polyion—the osmotic pressure being only 15 to 20 per cent of the ideal in highly charged polyelectrolytes neutralized by monovalent counter-ions, and as low as 1 to 3 per cent of the ideal for polyvalent counter-ions. Since the ionic atmosphere is only slightly dependent on added low molecular salt, the osmotic pressure of polyelectrolyte salt mixtures is approximately equal to the sum of the osmotic pressure of polyelectrolyte and salt alone. Acidic and basic polyelectrolytes interact electrostatically with precipitation at the point of polymeric electroneutrality. At higher salt concentrations the interaction is inhibited by the screening of polymeric fixed charges. The importance of these interactions in enzymatic processes is discussed. The electrical double layer is polarizable as may be deduced from dielectric and conductometric studies. The polarizability leads to strong dipole formation in an electrical field. These macromolecular dipoles may play a role in the adsorption of polyelectrolytes on charged surfaces. The final part of the paper is devoted to interactions of polyelectrolytes with cell membranes and the gluing of cells to higher aggregates by charged biocolloids. ImagesFigure 17Figure 18Figure 19Figure 20 PMID:14104085

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.

Dependence of Interaction Free Energy between Solutes on an External Electrostatic Field

PubMed Central

Yang, Pei-Kun

2013-01-01

To explore the athermal effect of an external electrostatic field on the stabilities of protein conformations and the binding affinities of protein-protein/ligand interactions, the dependences of the polar and hydrophobic interactions on the external electrostatic field, −Eext, were studied using molecular dynamics (MD) simulations. By decomposing Eext into, along, and perpendicular to the direction formed by the two solutes, the effect of Eext on the interactions between these two solutes can be estimated based on the effects from these two components. Eext was applied along the direction of the electric dipole formed by two solutes with opposite charges. The attractive interaction free energy between these two solutes decreased for solutes treated as point charges. In contrast, the attractive interaction free energy between these two solutes increased, as observed by MD simulations, for Eext = 40 or 60 MV/cm. Eext was applied perpendicular to the direction of the electric dipole formed by these two solutes. The attractive interaction free energy was increased for Eext = 100 MV/cm as a result of dielectric saturation. The force on the solutes along the direction of Eext computed from MD simulations was greater than that estimated from a continuum solvent in which the solutes were treated as point charges. To explore the hydrophobic interactions, Eext was applied to a water cluster containing two neutral solutes. The repulsive force between these solutes was decreased/increased for Eext along/perpendicular to the direction of the electric dipole formed by these two solutes. PMID:23852018

Cut-and-connect of two antiparallel vortex tubes

NASA Technical Reports Server (NTRS)

Melander, Mogens V.; Hussain, Fazle

1988-01-01

Motivated by an early conjecture that vortex cut-and-connect plays a key role in mixing and production of turbulence, helicity and aerodynamic noise, the cross-linking of two antiparallel viscous vortex tubes via direct numerical simulation is studied. The Navier-Stokes equations are solved by a dealiased pseudo-spectral method with 64 cubed grid points in a periodic domain for initial Reynolds numbers Re up to 1000. The vortex tubes are given an initial sinusoidal perturbation to induce a collision and keep the two tubes pressed against each other as annihilation continues. Cross-sectional and wire plots of various properties depict three stages of evolution: (1) Inviscid induction causing vortex cores to first approach and form a contact zone with a dipole cross-section, and then to flatten and stretch; (2) Vorticity annihilation in the contact zone accompanied by bridging between the two vortices at both ends of the contact zone due to a collection of cross-linked vortex lines, now orthogonal to the initial vortex tubes. The direction of dipole advection in the contact zone reverses; and (3) Threading of the remnants of the original vortices in between the bridges as they pull apart. The crucial stage 2 is shown to be a simple consequence of vorticity annihilation in the contact zone, link-up of the un-annihilated parts of vortex lines, and stretching and advection by the vortex tube swirl of the cross-linked lines, which accumulate at stagnation points in front of the annihilating vortex dipole. It is claimed that bridging is the essence of any vorticity cross-linking and that annihilation is sustained by stretching of the dipole by the bridges. Vortex reconnection details are found to be insensitive to asymmetry. Modeling of the reconnection process is briefly examined. The 3D spatial details of scalar transport (at unity Schmidt number), enstrophy production, dissipation and helicity are also examined.

A time correlation function theory describing static field enhanced third order optical effects at interfaces.

PubMed

Neipert, Christine; Space, Brian

2006-12-14

Sum vibrational frequency spectroscopy, a second order optical process, is interface specific in the dipole approximation. At charged interfaces, there exists a static field, and as a direct consequence, the experimentally detected signal is a combination of enhanced second and static field induced third order contributions. There is significant evidence in the literature of the importance/relative magnitude of this third order contribution, but no previous molecularly detailed approach existed to separately calculate the second and third order contributions. Thus, for the first time, a molecularly detailed time correlation function theory is derived here that allows for the second and third order contributions to sum frequency vibrational spectra to be individually determined. Further, a practical, molecular dynamics based, implementation procedure for the derived correlation functions that describe the third order phenomenon is also presented. This approach includes a novel generalization of point atomic polarizability models to calculate the hyperpolarizability of a molecular system. The full system hyperpolarizability appears in the time correlation functions responsible for third order contributions in the presence of a static field.

Precipitation regions on the Earth of high energy electrons, injected by a point source moving along a circular Earth orbit

NASA Astrophysics Data System (ADS)

Kolesnikov, E. K.; Klyushnikov, G. N.

2018-05-01

In the paper we continue the study of precipitation regions of high-energy charged particles, carried out by the authors since 2002. In contrast to previous papers, where a stationary source of electrons was considered, it is assumed that the source moves along a low circular near-earth orbit with a constant velocity. The orbit position is set by the inclination angle of the orbital plane to the equatorial plane and the longitude of the ascending node. The total number of injected electrons is determined by the source strength and the number of complete revolutions that the source makes along the circumference. Construction of precipitation regions is produced using the computational algorithm based on solving of the system of ordinary differential equations. The features of the precipitation regions structure for the dipole approximation of the geomagnetic field and the symmetrical arrangement of the orbit relative to the equator are noted. The dependencies of the precipitation regions on different orbital parametres such as the incline angle, the ascending node position and kinetic energy of injected particles have been considered.

Computational Modeling of Single Neuron Extracellular Electric Potentials and Network Local Field Potentials using LFPsim.

PubMed

Parasuram, Harilal; Nair, Bipin; D'Angelo, Egidio; Hines, Michael; Naldi, Giovanni; Diwakar, Shyam

2016-01-01

Local Field Potentials (LFPs) are population signals generated by complex spatiotemporal interaction of current sources and dipoles. Mathematical computations of LFPs allow the study of circuit functions and dysfunctions via simulations. This paper introduces LFPsim, a NEURON-based tool for computing population LFP activity and single neuron extracellular potentials. LFPsim was developed to be used on existing cable compartmental neuron and network models. Point source, line source, and RC based filter approximations can be used to compute extracellular activity. As a demonstration of efficient implementation, we showcase LFPs from mathematical models of electrotonically compact cerebellum granule neurons and morphologically complex neurons of the neocortical column. LFPsim reproduced neocortical LFP at 8, 32, and 56 Hz via current injection, in vitro post-synaptic N2a, N2b waves and in vivo T-C waves in cerebellum granular layer. LFPsim also includes a simulation of multi-electrode array of LFPs in network populations to aid computational inference between biophysical activity in neural networks and corresponding multi-unit activity resulting in extracellular and evoked LFP signals.

Kinetics of doublet formation in bicomponent magnetic suspensions: The role of the magnetic permeability anisotropy

NASA Astrophysics Data System (ADS)

Lopez-Lopez, M. T.; Nogueras-Lara, F.; Rodriguez-Arco, L.; Guigo, N.; Sbirrazzuoli, N.; Zubarev, A. Yu.; Lacis, S.; Kuzhir, P.

2017-12-01

Micron-sized particles (microbeads) dispersed in a suspension of magnetic nanoparticles, i.e., ferrofluids, can be assembled into different types of structures upon application of an external magnetic field. This paper is devoted to theoretical modeling of a relative motion of a pair of microbeads (either soft ferromagnetic or diamagnetic) in the ferrofluid under the action of applied uniform magnetic field which induces magnetic moments in the microbeads making them attracting to each other. The model is based on a point-dipole approximation for the magnetic interactions between microbeads mediated by the ferrofluid; however, the ferrofluid is considered to possess an anisotropic magnetic permeability thanks to field-induced structuring of its nanoparticles. The model is tested against experimental results and shows generally better agreement with experiments than the model considering isotropic magnetic permeability of ferrofluids. The results could be useful for understanding kinetics of aggregation of microbeads suspended in a ferrofluid. From a broader perspective, the present study is believed to contribute to a general understanding of particle behaviors in anisotropic media.

Polyproline and the “spectroscopic ruler” revisited with single-molecule fluorescence

PubMed Central

Schuler, Benjamin; Lipman, Everett A.; Steinbach, Peter J.; Kumke, Michael; Eaton, William A.

2005-01-01

To determine whether Förster resonance energy transfer (FRET) measurements can provide quantitative distance information in single-molecule fluorescence experiments on polypeptides, we measured FRET efficiency distributions for donor and acceptor dyes attached to the ends of freely diffusing polyproline molecules of various lengths. The observed mean FRET efficiencies agree with those determined from ensemble lifetime measurements but differ considerably from the values expected from Förster theory, with polyproline treated as a rigid rod. At donor–acceptor distances much less than the Förster radius R0, the observed efficiencies are lower than predicted, whereas at distances comparable to and greater than R0, they are much higher. Two possible contributions to the former are incomplete orientational averaging during the donor lifetime and, because of the large size of the dyes, breakdown of the point-dipole approximation assumed in Förster theory. End-to-end distance distributions and correlation times obtained from Langevin molecular dynamics simulations suggest that the differences for the longer polyproline peptides can be explained by chain bending, which considerably shortens the donor–acceptor distances. PMID:15699337

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.

The Olsen Rotating Dipole, Revisited

NASA Astrophysics Data System (ADS)

Svalgaard, L.; Gough, D. O.; Scherrer, P. H.

2016-12-01

Olsen (1948) and Wilcox & Gonzales (1971) reported evidence of a solar equatorial magnetic dipole with a stable (synodic) rotation period of 26 7/8 days maintaining its phase over 15 years (1926-1941, Olsen) and possibly to 1968 as well (1963-1968, Wilcox & Gonzales). Using a composite series of Interplanetary Magnetic Sector Polarities covering the interval 1844-2016 (derived from geomagnetic data before the space age and direct measurements during 1963-2016) we find that 1) the response of geomagnetic activity to passage (at Earth) of a sector boundary has been consistently the same in every solar cycle from 9 through 24, thus validating the inferred times of sector boudary passages over the past 173 years, and 2) the 'Olsen' dipole can be traced back the 16 cycles to the year 1844, albeit with a slightly different synodic rotation period of 26.86 days (431 nHz). Olsen ended his paper with "The persistence of a fixed period during 15 years points to the possibility that the origin of the effect is to be found in a layer on the Sun with a fixed rotation-period during a long time" and Wilcox & Gonzales noted that "A rotating magnetic dipole may be lurking within the sun". We compare the Olsen-period with other evidence for rotation periods in the deep interior and for the existence of a relic magnetic field.

Improved separability of dipole sources by tripolar versus conventional disk electrodes: a modeling study using independent component analysis.

PubMed

Cao, H; Besio, W; Jones, S; Medvedev, A

2009-01-01

Tripolar electrodes have been shown to have less mutual information and higher spatial resolution than disc electrodes. In this work, a four-layer anisotropic concentric spherical head computer model was programmed, then four configurations of time-varying dipole signals were used to generate the scalp surface signals that would be obtained with tripolar and disc electrodes, and four important EEG artifacts were tested: eye blinking, cheek movements, jaw movements, and talking. Finally, a fast fixed-point algorithm was used for signal independent component analysis (ICA). The results show that signals from tripolar electrodes generated better ICA separation results than from disc electrodes for EEG signals with these four types of artifacts.

Influence of magnetic field structure on the conduction cooling of flare loops

NASA Technical Reports Server (NTRS)

Antiochos, S. K.; Sturrock, P. A.

1976-01-01

A simple model facilitates calculation of the influence of magnetic field configuration on the conduction cooling rate of a hot post-flare coronal plasma. The magnetic field is taken to be that produced by a line dipole or point dipole at an arbitrary depth below the chromosphere. For the high temperatures (T greater than or equal to 10 to the 7th power K) produced by flares, the plasma may remain static and isobaric. The influence of the field is such as to increase the heat flux (per unit area) into the chromosphere, but to decrease the total conduction cooling of the flare plasma. This leads to a significant enhancement of the total energy radiated by the flare plasma.

Superconducting Magnet Technology for Future High Energy Proton Colliders

NASA Astrophysics Data System (ADS)

Gourlay, Stephen

2017-01-01

Interest in high field dipoles has been given a boost by new proposals to build a high-energy proton-proton collider to follow the LHC and programs around the world are taking on the task to answer the need. Studies aiming toward future high-energy proton-proton colliders at the 100 TeV scale are now being organized. The LHC and current cost models are based on technology close to four decades old and point to a broad optimum of operation using dipoles with fields between 5 and 12T when site constraints, either geographical or political, are not a factor. Site geography constraints that limit the ring circumference can drive the required dipole field up to 20T, which is more than a factor of two beyond state-of-the-art. After a brief review of current progress, the talk will describe the challenges facing future development and present a roadmap for moving high field accelerator magnet technology forward. This work was supported by the Director, Office of Science, High Energy Physics, US Department of Energy, under contract No. DE-AC02-05CH11231.

Topological defect formation in rotating binary dipolar Bose–Einstein condensate

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

Zhang, Xiao-Fei, E-mail: xfzhang@ntsc.ac.cn; University of Chinese Academy of Sciences, Beijing 100049; Department of Engineering Science, University of Electro-Communications, Tokyo 182-8585

We investigate the topological defects and spin structures of a rotating binary Bose–Einstein condensate, which consists of both dipolar and scalar bosonic atoms confined in spin-dependent optical lattices, for an arbitrary orientation of the dipoles with respect to their plane of motion. Our results show that the tunable dipolar interaction, especially the orientation of the dipoles, can be used to control the direction of stripe phase and its related half-vortex sheets. In addition, it can also be used to obtain a regular arrangement of various topological spin textures, such as meron, circular and cross disgyration spin structures. We point outmore » that such topological defects and regular arrangement of spin structures arise primarily from the long-range and anisotropic nature of dipolar interaction and its competition with the spin-dependent optical lattices and rotation. - Highlights: • Effects of both strength and orientation of the dipoles are discussed. • Various topological defects can be formed in different parameter regions. • Present one possible way to obtain regular arrangements of spin textures.« 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.

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.

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.

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.

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.

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.

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.

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.

General point dipole theory for periodic metasurfaces: magnetoelectric scattering lattices coupled to planar photonic structures.

PubMed

Chen, Yuntian; Zhang, Yan; Femius Koenderink, A

2017-09-04

We study semi-analytically the light emission and absorption properties of arbitrary stratified photonic structures with embedded two-dimensional magnetoelectric point scattering lattices, as used in recent plasmon-enhanced LEDs and solar cells. By employing dyadic Green's function for the layered structure in combination with the Ewald lattice summation to deal with the particle lattice, we develop an efficient method to study the coupling between planar 2D scattering lattices of plasmonic, or metamaterial point particles, coupled to layered structures. Using the 'array scanning method' we deal with localized sources. Firstly, we apply our method to light emission enhancement of dipole emitters in slab waveguides, mediated by plasmonic lattices. We benchmark the array scanning method against a reciprocity-based approach to find that the calculated radiative rate enhancement in k-space below the light cone shows excellent agreement. Secondly, we apply our method to study absorption-enhancement in thin-film solar cells mediated by periodic Ag nanoparticle arrays. Lastly, we study the emission distribution in k-space of a coupled waveguide-lattice system. In particular, we explore the dark mode excitation on the plasmonic lattice using the so-called array scanning method. Our method could be useful for simulating a broad range of complex nanophotonic structures, i.e., metasurfaces, plasmon-enhanced light emitting systems and photovoltaics.

Dilution effects on combined magnetic and electric dipole interactions: A study of ferromagnetic cobalt nanoparticles with tuneable interactions

NASA Astrophysics Data System (ADS)

Hod, M.; Dobroserdova, A.; Samin, S.; Dobbrow, C.; Schmidt, A. M.; Gottlieb, M.; Kantorovich, S.

2017-08-01

Improved understanding of complex interactions between nanoparticles will facilitate the control over the ensuing self-assembled structures. In this work, we consider the dynamic changes occurring upon dilution in the self-assembly of a system of ferromagnetic cobalt nanoparticles that combine magnetic, electric, and steric interactions. The systems examined here vary in the strength of the magnetic dipole interactions and the amount of point charges per particle. Scattering techniques are employed for the characterization of the self-assembly aggregates, and zeta-potential measurements are employed for the estimation of surface charges. Our experiments show that for particles with relatively small initial number of surface electric dipoles, an increase in particle concentration results in an increase in diffusion coefficients; whereas for particles with relatively high number of surface dipoles, no effect is observed upon concentration changes. We attribute these changes to a shift in the adsorption/desorption equilibrium of the tri-n-octylphosphine oxide (TOPO) molecules on the particle surface. We put forward an explanation, based on the combination of two theoretical models. One predicts that the growing concentration of electric dipoles, stemming from the addition of tri-n-octylphosphine oxide (TOPO) as co-surfactant during particle synthesis, on the surface of the particles results in the overall repulsive interaction. Secondly, using density functional theory, we explain that the observed behaviour of the diffusion coefficient can be treated as a result of the concentration dependent nanoparticle self-assembly: additional repulsion leads to the reduction in self-assembled aggregate size despite the shorter average interparticle distances, and as such provides the growth of the diffusion coefficient.

Dilution effects on combined magnetic and electric dipole interactions: A study of ferromagnetic cobalt nanoparticles with tuneable interactions.

PubMed

Hod, M; Dobroserdova, A; Samin, S; Dobbrow, C; Schmidt, A M; Gottlieb, M; Kantorovich, S

2017-08-28

Improved understanding of complex interactions between nanoparticles will facilitate the control over the ensuing self-assembled structures. In this work, we consider the dynamic changes occurring upon dilution in the self-assembly of a system of ferromagnetic cobalt nanoparticles that combine magnetic, electric, and steric interactions. The systems examined here vary in the strength of the magnetic dipole interactions and the amount of point charges per particle. Scattering techniques are employed for the characterization of the self-assembly aggregates, and zeta-potential measurements are employed for the estimation of surface charges. Our experiments show that for particles with relatively small initial number of surface electric dipoles, an increase in particle concentration results in an increase in diffusion coefficients; whereas for particles with relatively high number of surface dipoles, no effect is observed upon concentration changes. We attribute these changes to a shift in the adsorption/desorption equilibrium of the tri-n-octylphosphine oxide (TOPO) molecules on the particle surface. We put forward an explanation, based on the combination of two theoretical models. One predicts that the growing concentration of electric dipoles, stemming from the addition of tri-n-octylphosphine oxide (TOPO) as co-surfactant during particle synthesis, on the surface of the particles results in the overall repulsive interaction. Secondly, using density functional theory, we explain that the observed behaviour of the diffusion coefficient can be treated as a result of the concentration dependent nanoparticle self-assembly: additional repulsion leads to the reduction in self-assembled aggregate size despite the shorter average interparticle distances, and as such provides the growth of the diffusion coefficient.

Spatial relationship between the productivity of cane sugar and soil electrical conductivity measured by electromagnetic induction

NASA Astrophysics Data System (ADS)

Siqueira, Glecio; Silva, Jucicléia; Bezerra, Joel; Silva, Enio; Montenegro, Abelardo

2013-04-01

The cultivation of sugar cane in Brazil occupies a prominent place in national production chain, because the country is the main world producer of sugar and ethanol. Accordingly, studies are needed that allow an integrated production and technified, and especially that estimates of crops are consistent with the actual production of each region. The objective of this study was to determine the spatial relationship between the productivity of cane sugar and soil electrical conductivity measured by electromagnetic induction. The field experiment was conducted at an agricultural research site located in Goiana municipality, Pernambuco State, north-east of Brazil (Latitude 07 ° 34 '25 "S, Longitude 34 ° 55' 39" W). The surface of the studied field is 6.5 ha, and its mean height 8.5 m a.s.l. This site has been under sugarcane (Saccharum officinarum sp.) monoculture during the last 24 years and it was managed burning the straw each year after harvesting, renewal of plantation was performed every 7 years. Studied the field is located 10 km east from Atlantic Ocean and it is representative of the regional landscape lowlands, whose soils are affected by salinity seawater, sugarcane plantations with the main economical activity. Soil was classified an orthic the Podsol. The productivity of cane sugar and electrical conductivity were measured in 90 sampling points. The productivity of cane sugar was determined in each of the sampling points in plots of 9 m2. The Apparent soil electrical conductivity (ECa, mS m-1) was measured with an electromagnetic induction device EM38-DD (Geonics Limited). The equipment consists of two units of measurement, one in a horizontal dipole (ECa-H) to provide effective measurement distance of 1.5 m approximately and other one in vertical dipole (ECa-V) with an effective measurement depth of approximately 0.75 m. Data were analyzed using descriptive statistics and geostatistical tools. The results showed that productivity in the study area reached values above 200 t ha-1, with higher values of productivity are concentrated in the region northern terrain. The maps of soil electrical conductivity (ECa-V and ECa-H) showed behavior similar to the productivity of cane sugar. The linear correlation showed values of 0.74 (yield x ECa-H) and 0.85 (yield x ECa-V). The adjusted semivariograms showed no similarity in the spatial pattern of pairs of semivariance. The electrical conductivity measured by electromagnetic induction has been shown as an important tool for predicting the productivity of sugar cane, however more studies are needed to determine the magnitude of the differences between such attributes.

Superconducting Sphere in an External Magnetic Field Revisited

ERIC Educational Resources Information Center

Sazonov, Sergey N.

2013-01-01

The purpose of this article is to give the intelligible procedure for undergraduate students to grasp proof of the fact that the magnetic field outside the hollow superconducting sphere (superconducting shell) coincides with the field of a point magnetic dipole both when an uniform external magnetic field is applied as when a ferromagnetic sphere…

Manifestations of geometric phases in a proton electric-dipole-moment experiment in an all-electric storage ring

NASA Astrophysics Data System (ADS)

Silenko, Alexander J.

2017-12-01

We consider a proton electric-dipole-moment experiment in an all-electric storage ring when the spin is frozen and local longitudinal and vertical electric fields alternate. In this experiment, the geometric (Berry) phases are very important. Due to the these phases, the spin rotates about the radial axis. The corresponding systematic error is rather important while it can be canceled with clockwise and counterclockwise beams. The geometric phases also lead to the spin rotation about the radial axis. This effect can be canceled with clockwise and counterclockwise beams as well. The sign of the azimuthal component of the angular velocity of the spin precession depends on the starting point where the spin orientation is perfect. The radial component of this quantity keeps its value and sign for each starting point. When the longitudinal and vertical electric fields are joined in the same sections without any alternation, the systematic error due to the geometric phases does not appear but another systematic effect of the spin rotation about the azimuthal axis takes place. It has opposite signs for clockwise and counterclockwise beams.

Magnetic attitude control torque generation of a gravity gradient stabilized satellite

NASA Astrophysics Data System (ADS)

Suhadis, N. M.; Salleh, M. B.; Rajendran, P.

2018-05-01

Magnetic torquer is used to generate a magnetic dipole moment onboard satellites whereby a control torque for attitude control purposes is generated when it couples with the geomagnetic field. This technique has been considered very attractive for satellites operated in Low Earth Orbit (LEO) as the strength of the geomagnetic field is relatively high below the altitude of 1000 km. This paper presents the algorithm used to generate required magnetic dipole moment by 3 magnetic torquers mounted onboard a gravity gradient stabilized satellite operated at an altitude of 540 km with nadir pointing mission. As the geomagnetic field cannot be altered and its magnitude and direction vary with respect to the orbit altitude and inclination, a comparison study of attitude control torque generation performance with various orbit inclination is performed where the structured control algorithm is simulated for 13°, 33° and 53° orbit inclinations to see how the variation of the satellite orbit affects the satellite's attitude control torque generation. Results from simulation show that the higher orbit inclination generates optimum magnetic attitude control torque for accurate nadir pointing mission.

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.

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.

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).

Communication: On the consistency of approximate quantum dynamics simulation methods for vibrational spectra in the condensed phase.

PubMed

Rossi, Mariana; Liu, Hanchao; Paesani, Francesco; Bowman, Joel; Ceriotti, Michele

2014-11-14

Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these limitations can be traced down to two approaches: methods that treat a small subset of the degrees of freedom with rigorous quantum mechanics, considering the rest of the system as a static or classical environment, and methods that treat the whole system quantum mechanically, but using approximate dynamics. Here, we perform a systematic comparison between these two philosophies for the description of quantum effects in vibrational spectroscopy, taking the Embedded Local Monomer model and a mixed quantum-classical model as representatives of the first family of methods, and centroid molecular dynamics and thermostatted ring polymer molecular dynamics as examples of the latter. We use as benchmarks D2O doped with HOD and pure H2O at three distinct thermodynamic state points (ice Ih at 150 K, and the liquid at 300 K and 600 K), modeled with the simple q-TIP4P/F potential energy and dipole moment surfaces. With few exceptions the different techniques yield IR absorption frequencies that are consistent with one another within a few tens of cm(-1). Comparison with classical molecular dynamics demonstrates the importance of nuclear quantum effects up to the highest temperature, and a detailed discussion of the discrepancies between the various methods let us draw some (circumstantial) conclusions about the impact of the very different approximations that underlie them. Such cross validation between radically different approaches could indicate a way forward to further improve the state of the art in simulations of condensed-phase quantum dynamics.

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

Li, Maoying; Zhang, Zhenyi; Cao, Tieping

Graphical abstract: Nanofibers and nanoribbons of poly (methyl methacrylate)/Eu{sup 3+} ions composites were successfully prepared by using a simple electrospinning technique. And the photoluminescence properties of the above PMMA/Eu{sup 3+} ions composites were studied. Highlights: Black-Right-Pointing-Pointer Nanofibers and nanoribbons of PMMA/Eu{sup 3+} ions composites are fabricated by electrospinning. Black-Right-Pointing-Pointer Photoluminescence properties of as-electrospun PMMA/Eu{sup 3+} ions composites are studied. Black-Right-Pointing-Pointer The ratios of electric- and magnetic-dipole transitions are enhanced by increasing electrospinning voltage. -- Abstract: Nanofibers and nanoribbons of poly (methyl methacrylate) (PMMA)/Eu{sup 3+} ions composites with different concentration of Eu{sup 3+} ions were successfully prepared by using a simplemore » electrospinning technique. From the results of scanning electron microscopy and energy-dispersive X-ray spectroscopy, we found that the morphology of the as-electrospun PMMA/Eu{sup 3+} ions composites could be changed from fiber to ribbon structure by adjusting the concentration of Eu{sup 3+} ions in the electrospun precursor solution. The coordination between the Eu{sup 3+} ions and PMMA molecules were investigated by Fourier transform infrared spectroscopy and differential thermal analysis. The photoluminescence (PL) properties of the as-electrospun PMMA/Eu{sup 3+} ions composites were studied in comparison to those of the Eu(NO{sub 3}){sub 3} powder. It was showed that the {sup 5}D{sub 0}-{sup 7}F{sub J} (J = 0, 1, 2, 3, 4) emission appeared in the PL spectra of the as-electrospun PMMA/Eu{sup 3+} ions composites, whereas the {sup 5}D{sub 0}-{sup 7}F{sub 0} emission was completely absent in the PL spectra of Eu(NO{sub 3}){sub 3} powder due to the different local environments surrounding Eu{sup 3+} ions. It was interesting to note that the intensity ratios of the electric-dipole and magnetic-dipole transitions for the PMMA/Eu{sup 3+} ions composites could be enhanced significantly by increasing electrospinning voltage.« less

Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields.

PubMed

Lagardère, Louis; Jolly, Luc-Henri; Lipparini, Filippo; Aviat, Félix; Stamm, Benjamin; Jing, Zhifeng F; Harger, Matthew; Torabifard, Hedieh; Cisneros, G Andrés; Schnieders, Michael J; Gresh, Nohad; Maday, Yvon; Ren, Pengyu Y; Ponder, Jay W; Piquemal, Jean-Philip

2018-01-28

We present Tinker-HP, a massively MPI parallel package dedicated to classical molecular dynamics (MD) and to multiscale simulations, using advanced polarizable force fields (PFF) encompassing distributed multipoles electrostatics. Tinker-HP is an evolution of the popular Tinker package code that conserves its simplicity of use and its reference double precision implementation for CPUs. Grounded on interdisciplinary efforts with applied mathematics, Tinker-HP allows for long polarizable MD simulations on large systems up to millions of atoms. We detail in the paper the newly developed extension of massively parallel 3D spatial decomposition to point dipole polarizable models as well as their coupling to efficient Krylov iterative and non-iterative polarization solvers. The design of the code allows the use of various computer systems ranging from laboratory workstations to modern petascale supercomputers with thousands of cores. Tinker-HP proposes therefore the first high-performance scalable CPU computing environment for the development of next generation point dipole PFFs and for production simulations. Strategies linking Tinker-HP to Quantum Mechanics (QM) in the framework of multiscale polarizable self-consistent QM/MD simulations are also provided. The possibilities, performances and scalability of the software are demonstrated via benchmarks calculations using the polarizable AMOEBA force field on systems ranging from large water boxes of increasing size and ionic liquids to (very) large biosystems encompassing several proteins as well as the complete satellite tobacco mosaic virus and ribosome structures. For small systems, Tinker-HP appears to be competitive with the Tinker-OpenMM GPU implementation of Tinker. As the system size grows, Tinker-HP remains operational thanks to its access to distributed memory and takes advantage of its new algorithmic enabling for stable long timescale polarizable simulations. Overall, a several thousand-fold acceleration over a single-core computation is observed for the largest systems. The extension of the present CPU implementation of Tinker-HP to other computational platforms is discussed.

Consistent force field modeling of matrix isolated molecules. V. Minimum energy path potential to the conformer conversion of 1,2-difluoroethane: Ar 364, ab initio calculation of electric multipole moments and electric polarization contribution to the conversion barrier

NASA Astrophysics Data System (ADS)

Gunde, R.; Ha, T.-K.; Günthard, H. H.

1990-08-01

In this paper results of consistent force field modeling (CFF) of the potential function to conversion of the gauche (g) to the trans (t) conformer of 1,2-difluoroethane (DFE) isolated in an argon matrix will be reported. Starting point are locally stable configurations gDFE:Ar 364 (defect GH1) and tDFE:Ar 364 (TH1) obtained in previous work from CFF modeling of a cube shaped Ar 364 fragment containing one DFE molecule in its center. Using the dihedral angle of DFE as an independent parameter the minimum energy path of the conversion process gDFE:Ar 364→tDFE:Ar 364 will be determined by CFF energy minimization. Determination of the minimum energy path is found to require large numbers of energy minimization steps and to lead to a rather complicated motion of the molecule with respect to the crystal fragment. Surprisingly the molecule-matrix interactions lead to a reduction of the g-t barrier by ≈500 cal/mol and to a stabilization of the trans species by ≈500 cal/mol. This finding is a consequence of a delicate interplay of matrix-molecule and matrix-matrix interactions. Calculation of the electric polarization energy (induced dipole-first-order polarization approximation) is based on extended ab initio calculations of dipole and quadrupole moments and a bond polarizability estimate of the first-order polarizability of DFE as a function of the internal rotation angle, on Fourier expansion of multipole components and use of symmetry for reduction of the order of the linear system defining the (self-consistent) induced dipole moments of all Ar atoms. Electric polarization is found to alter the potential function of the conversion process in a profound way: the g-t barrier and the t-g energy difference are increased to ≈3000 cal/mol and to ≈1500 cal/mol respectively (≈2500 and ≈530 cal/mol respectively for free DFE). Further applications of the technique developed in this work to related problems of matrix isolated molecules, e.g., vibrational matrix shifts will be discussed.

Molecular magnetism of M6 hexagon ring in D(3d) symmetric [(MCl)6(XW9O33)2](12-) (M = Cu(II) and Mn(II), X = Sb(III) and As(III)).

PubMed

Yamase, Toshihiro; Ishikawa, Hirofumi; Abe, Hiroko; Fukaya, Keisuke; Nojiri, Hiroyuki; Takeuchi, Hideo

2012-04-16

Ferromagnetic [n-BuNH(3)](12)[(CuCl)(6)(SbW(9)O(33))(2)]·6H(2)O (1) and antiferromagnetic [n-BuNH(3)](12)[(MnCl)(6)(AsW(9)O(33))(2)]·6H(2)O (4) have been synthesized and structurally and magnetically characterized. Two complexes are structural analogues of [n-BuNH(3)](12)[(CuCl)(6)(AsW(9)O(33))(2)]·6H(2)O (2) and [n-BuNH(3)](12)[(MnCl)(6)(SbW(9)O(33))(2)]·6H(2)O (3) with their ferromagnetic interactions, first reported by us in 2006. (1) When variable temperature (T) direct current (dc) magnetic susceptibility (χ(M)) data are analyzed with the isotropic exchange Hamiltonian for the magnetic exchange interactions, χ(M)T vs T curves fitted by a full matrix diagonalization (for 1) and by the Kambe vector coupling method/Van Vleck's approximation (for 4) yield J = +29.5 and -0.09 cm(-1) and g = 2.3 and 1.9, respectively. These J values were significantly distinguished from +61.0 and +0.14 cm(-1) for 2 and 3, respectively. The magnetization under the pulsed field (up to 10(3) T/s) at 0.5 K exhibits hysteresis loops in the adiabatic process, and the differential magnetization (dM/dB) plots against the pulsed field display peaks characteristic of resonant quantum tunneling of magnetization (QTM) at Zeeman crossed fields, indicating single-molecule magnets for 1-3. High-frequency ESR (HFESR) spectroscopy on polycrystalline samples provides g(∥) = 2.30, g(⊥) = 2.19, and D = -0.147 cm(-1) for 1 (S = 3 ground state), g(∥) = 2.29, g(⊥) = 2.20, and D = -0.145 cm(-1) for 2 (S = 3), and g(∥) = 2.03 and D = -0.007 cm(-1) for 3 (S = 15). An attempt to rationalize the magnetostructural correlation among 1-4, the structurally and magnetically modified D(3d)-symmetric M (=Cu(II) and Mn(II))(6) hexagons sandwiched by two diamagnetic α-B-[XW(9)O(33)](9-) (X = Sb(III) and As(III)) ligands through M-(μ(3)-O)-W linkages, is made. The strongest ferromagnetic coupling for the Cu(6) hexagon of 2, the structure of which approximately provides the Cu(6)(μ(3)-O)(12) cylindrical geometry, is demonstrated by the polarization mechanism based on the point-dipole approximation, which provides a decrease of the ferromagnetic interaction due to the out-of-cylinder deviation of the Cu atoms for 1. The different nature of the magnetic exchange interaction in 3 and 4 is understood by the combined effect of the out-of plane deviation (the largest for 4) of the Mn atoms from the Mn(μ(3)-O)(2)Mn least-squares plane and the antiferromagnetic contribution arising from the large Mn-O-Mn bond angle. The primary contribution to D is discussed in terms of the magnetic dipole-dipole interaction between the electrons located on the magnetic sites in the M(6) hexagon. © 2012 American Chemical Society

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.

Electronic excitation of ground state atoms by collision with heavy gas particles

NASA Technical Reports Server (NTRS)

Hansen, C. Frederick

1993-01-01

Most of the important chemical reactions which occur in the very high temperature air produced around space vehicles as they enter the atmosphere were investigated both experimentally and theoretically, to some extent at least. One remaining reaction about which little is known, and which could be quite important at the extremely high temperatures that will be produced by the class of space vehicles now contemplated - such as the AOTV - is the excitation of bound electron states due to collisions between heavy gas particles. Rates of electronic excitation due to free electron collisions are known to be very rapid, but because these collisions quickly equilibrate the free and bound electron energy, the approach to full equilibrium with the heavy particle kinetic energy will depend primarily on the much slower process of bound electron excitation in heavy particle collisions and the subsequent rapid transfer to free electron energy. This may be the dominant mechanism leading to full equilibrium in the gas once the dissociation process has depleted the molecular states so the transfer between molecular vibrational energy and free electron energy is no longer available as a channel for equilibration of free electron and heavy particle kinetic energies. Two mechanisms seem probable in electronic excitation by heavy particle impact. One of these is the collision excitation and deexcitation of higher electronic states which are Rydberg like. A report, entitled 'Semi-Classical Theory of Electronic Excitation Rates', was submitted previously. This presented analytic expressions for the transition probabilities, assuming that the interaction potential is an exponential repulsion with a perturbation ripple due to the dipole-induced dipole effect in the case of neutral-neutral collisions, and to the ion-dipole interaction in the case of ion-neutral collisions. However the above may be, there is little doubt that excitation of ground state species by collision occurs at the point where the initial and final potentials cross, or at least come very close. Therefore, this mechanism would be applicable to the case where a gas is initially at very low temperature suddenly subjected to high energy heavy particle bombardment. This situation would model the measurement of excitation cross section by molecular beam techniques, for example. The purpose is to report values of cross sections and rate coefficients for collision excitation of ground state atoms estimated with the Landau-Zener transition theory and to compare results with measurement of excitation cross sections for a beam of Hydrogen atoms impacting Argon atom targets. Some very dubious approximations are used, and the comparison with measurement is found less than ideal, but results are at least consistent within order of magnitude. The same model is then applied to the case of N-N atom collisions, even though the approximations then become even more doubtful. Still the rate coefficients obtained are at least plausible in both magnitude and functional form, and as far as I am aware these are the only estimates available for such rate coefficients.

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.

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

PubMed

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

2014-12-01

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

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.

NuSTAR Discovery Of A Young, Energetic Pulsar Associated with the Luminous Gamma-Ray Source HESS J1640-465

NASA Technical Reports Server (NTRS)

Gotthelf, E. V.; Tomsick, J. A.; Halpern, J. P.; Gelfand, J. D.; Harrison, F. A.; Boggs, S. E.; Christensen, F. E.; Craig, W. W.; Hailey, J. C.; Kaspi, V. M.;

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

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

Ferroelectric order in liquid crystal phases of polar disk-shaped ellipsoids

NASA Astrophysics Data System (ADS)

Bose, Tushar Kanti; Saha, Jayashree

2014-05-01

The demonstration of a spontaneous macroscopic ferroelectric order in liquid phases in the absence of any long range positional order is considered an outstanding problem of both fundamental and technological interest. Recently, we reported that a system of polar achiral disklike ellipsoids can spontaneously exhibit a long searched ferroelectric nematic phase and a ferroelectric columnar phase with strong axial polarization. The major role is played by the dipolar interactions. The model system of interest consists of attractive-repulsive Gay-Berne oblate ellipsoids embedded with two parallel point dipoles positioned symmetrically on the equatorial plane of the ellipsoids. In the present work, we investigate in detail the profound effects of changing the separation between the two symmetrically placed dipoles and the strength of the dipoles upon the existence of different ferroelectric discotic liquid crystal phases via extensive off-lattice N-P-T Monte Carlo simulations. Ferroelectric biaxial phases are exhibited in addition to the uniaxial ferroelectric fluids where the phase biaxiality results from the dipolar interactions. The structures of all the ferroelectric configurations of interest are presented in detail. Simple phase diagrams are determined which include different polar and apolar discotic fluids generated by the system.

Dipole-Oriented Molecular Solids Can Undergo a Phase Change and Still Maintain Electrical Polarization

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

Cassidy, Andrew; Jørgensen, Mads R. V.; Rosu-Finsen, Alexander

2016-10-02

It has recently been demonstrated that nanoscale molecular films can spontaneously assemble to self-generate intrinsic electric fields that can exceed 10 8 V/m. These electric fields originate from polarization charges in the material that arise because the films self-assemble to orient molecular dipole moments. This has been called the spontelectric effect. Such growth of spontaneously polarized layers of molecular solids has implications for our understanding of how intermolecular interactions dictate the structure of molecular materials used in a range of applications, for example, molecular semiconductors, sensors, and catalysts. In this paper, we present the first in situ structural characterization ofmore » a representative spontelectric solid, nitrous oxide. Infrared spectroscopy, temperature-programmed desorption, and neutron reflectivity measurements demonstrate that polarized films of nitrous oxide undergo a structural phase transformation upon heating above 48 K. A mean-field model can be used to describe quantitatively the magnitude of the spontaneously generated field as a function of film-growth temperature, and this model also recreates the phase change. Finally, this reinforces the spontelectric model as a means of describing long-range dipole–dipole interactions and points to a new type of ordering in molecular thin films.« less

Optical fingerprint of non-covalently functionalized transition metal dichalcogenides

NASA Astrophysics Data System (ADS)

Feierabend, Maja; Malic, Ermin; Knorr, Andreas; Berghäuser, Gunnar

2017-09-01

Atomically thin transition metal dichalcogenides (TMDs) hold promising potential for applications in optoelectronics. Due to their direct band gap and the extraordinarily strong Coulomb interaction, TMDs exhibit efficient light-matter coupling and tightly bound excitons. Moreover, large spin orbit coupling in combination with circular dichroism allows for spin and valley selective optical excitation. As atomically thin materials, they are very sensitive to changes in the surrounding environment. This motivates a functionalization approach, where external molecules are adsorbed to the materials surface to tailor its optical properties. Here, we apply the density matrix theory to investigate the potential of non-covalently functionalized monolayer TMDs. Considering exemplary molecules with a strong dipole moment, we predict spectral redshifts and the appearance of an additional side peak in the absorption spectrum of functionalized TMDs. We show that the molecular characteristics, e.g. coverage, orientation and dipole moment, crucially influence the optical properties of TMDs, leaving a unique optical fingerprint in the absorption spectrum. Furthermore, we find that the molecular dipole moments open a channel for coherent intervalley coupling between the high-symmetry K and K\\prime points which may create new possibilities for spin-valleytronics application.

Nonlinear defect localized modes and composite gray and anti-gray solitons in one-dimensional waveguide arrays with dual-flip defects

NASA Astrophysics Data System (ADS)

Liu, Yan; Guan, Yefeng; Li, Hai; Luo, Zhihuan; Mai, Zhijie

2017-08-01

We study families of stationary nonlinear localized modes and composite gray and anti-gray solitons in a one-dimensional linear waveguide array with dual phase-flip nonlinear point defects. Unstaggered fundamental and dipole bright modes are studied when the defect nonlinearity is self-focusing. For the fundamental modes, symmetric and asymmetric nonlinear modes are found. Their stable areas are studied using different defect coefficients and their total power. For the nonlinear dipole modes, the stability conditions of this type of mode are also identified by different defect coefficients and the total power. When the defect nonlinearity is replaced by the self-defocusing one, staggered fundamental and dipole bright modes are created. Finally, if we replace the linear waveguide with a full nonlinear waveguide, a new type of gray and anti-gray solitons, which are constructed by a kink and anti-kink pair, can be supported by such dual phase-flip defects. In contrast to the usual gray and anti-gray solitons formed by a single kink, their backgrounds on either side of the gray hole or bright hump have the same phase.

Projected Dipole Moments of Individual Two-Level Defects Extracted Using Circuit Quantum Electrodynamics.

PubMed

Sarabi, B; Ramanayaka, A N; Burin, A L; Wellstood, F C; Osborn, K D

2016-04-22

Material-based two-level systems (TLSs), appearing as defects in low-temperature devices including superconducting qubits and photon detectors, are difficult to characterize. In this study we apply a uniform dc electric field across a film to tune the energies of TLSs within. The film is embedded in a superconducting resonator such that it forms a circuit quantum electrodynamical system. The energy of individual TLSs is observed as a function of the known tuning field. By studying TLSs for which we can determine the tunneling energy, the actual p_{z}, dipole moments projected along the uniform field direction, are individually obtained. A distribution is created with 60 p_{z}. We describe the distribution using a model with two dipole moment magnitudes, and a fit yields the corresponding values p=p_{1}=2.8±0.2  D and p=p_{2}=8.3±0.4  D. For a strong-coupled TLS the vacuum-Rabi splitting can be obtained with p_{z} and tunneling energy. This allows a measurement of the circuit's zero-point electric-field fluctuations, in a method that does not need the electric-field volume.

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.

EDITORIAL: The FDR Prize The FDR Prize

NASA Astrophysics Data System (ADS)

Funakoshi, Mitsuaki

2011-08-01

From the 56 papers published in 2010 in Fluid Dynamics Research the following paper has been selected for the fourth FDR prize: 'Baroclinic multipole formation from heton interaction' by M A Sokolovskiy and X J Carton, published in volume 42 (August 2010) 045501. Coherent vortices are a universal feature of fluids at moderate and large Reynolds number, and have particular relevance to the quasi-two-dimensional flows used to model phenomena in the atmosphere and ocean. The structure and interaction of such vortices have proved a fascinating area for the researchers of fluid dynamics, including thoreticians, observers and experimentalists, together with related problems of how they mix fluids and how they transport scalars such as temperature and salinity. In this paper 'hetons' are considered; they are vortices of dipolar structures in a multilayer rotating fluid, carry thermal anomalies, and are relevant to transport in flows such as the Gulf Stream. The paper is a comprehensive study of the structure, invariants and interactions of two opposite-signed hetons in a two-layer fluid for several initial configurations and for several values of the Rossby radius of deformation, using models based on point vortex dynamics and contour dynamics of finite-area vortex regions. Different types of coupling and interactions are isolated and discussed. Depending on the initial configuration and the value of the radius of deformation, the time evolutions toward horizonal dipoles, vertically tilted dipoles, L-shaped dipoles, and Z-shaped tripoles are observed in the case of finite-area vortices. Using point vortex dynamics a rigorous analysis based on trilinear coordinates is performed, and the appearance of similar structures is shown analytically, except for the L-shaped dipoles. The contribution of this paper to the important problem of heton interaction is both profound and substantial. The study will be of great interest to a wide variety of readers and is likely to inspire further numerical and experimental work, as well being helpful in the interpretation and analysis of observations. Overall, the paper will undoubtedly have a large impact on the fluid dynamics community.

Toward Shared Working Space of Human and Robotic Agents Through Dipole Flow Field for Dependable Path Planning.

PubMed

Trinh, Lan Anh; Ekström, Mikael; Cürüklü, Baran

2018-01-01

Recent industrial developments in autonomous systems, or agents, which assume that humans and the agents share the same space or even work in close proximity, open for new challenges in robotics, especially in motion planning and control. In these settings, the control system should be able to provide these agents a reliable path following control when they are working in a group or in collaboration with one or several humans in complex and dynamic environments. In such scenarios, these agents are not only moving to reach their goals, i.e., locations, they are also aware of the movements of other entities to find a collision-free path. Thus, this paper proposes a dependable, i.e., safe, reliable and effective, path planning algorithm for a group of agents that share their working space with humans. Firstly, the method employs the Theta * algorithm to initialize the paths from a starting point to a goal for a set of agents. As Theta * algorithm is computationally heavy, it only reruns when there is a significant change of the environment. To deal with the movements of the agents, a static flow field along the configured path is defined. This field is used by the agents to navigate and reach their goals even if the planned trajectories are changed. Secondly, a dipole field is calculated to avoid the collision of agents with other agents and human subjects. In this approach, each agent is assumed to be a source of a magnetic dipole field in which the magnetic moment is aligned with the moving direction of the agent. The magnetic dipole-dipole interactions between these agents generate repulsive forces to help them to avoid collision. The effectiveness of the proposed approach has been evaluated with extensive simulations. The results show that the static flow field is able to drive agents to the goals with a small number of requirements to update the path of agents. Meanwhile, the dipole flow field plays an important role to prevent collisions. The combination of these two fields results in a safe path planning algorithm, with a deterministic outcome, to navigate agents to their desired goals.

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.

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.

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

The barrier for proton transport in aquaporins as a challenge for electrostatic models: the role of protein relaxation in mutational calculations.

PubMed

Kato, Mitsunori; Pisliakov, Andrei V; Warshel, Arieh

2006-09-01

The origin of the barrier for proton transport through the aquaporin channel is a problem of general interest. It is becoming increasingly clear that this barrier is not attributable to the orientation of the water molecules across the channel but rather to the electrostatic penalty for moving the proton charge to the center of the channel. However, the reason for the high electrostatic barrier is still rather controversial. It has been argued by some workers that the barrier is due to the so-called NPA motif and/or to the helix macrodipole or to other specific elements. However, our works indicated that the main reason for the high barrier is the loss of the generalized solvation upon moving the proton charge from the bulk to the center of the channel and that this does not reflect a specific repulsive electrostatic interaction but the absence of sufficient electrostatic stabilization. At this stage it seems that the elucidation and clarification of the origin of the electrostatic barrier can serve as an instructive test case for electrostatic models. Thus, we reexamine the free-energy surface for proton transport in aquaporins using the microscopic free-energy perturbation/umbrella sampling (FEP/US) and the empirical valence bond/umbrella sampling (EVB/US) methods as well as the semimacroscopic protein dipole Langevin dipole model in its linear response approximation version (the PDLD/S-LRA). These extensive studies help to clarify the nature of the barrier and to establish the "reduced solvation effect" as the primary source of this barrier. That is, it is found that the barrier is associated with the loss of the generalized solvation energy (which includes of course all electrostatic effects) upon moving the proton charge from the bulk solvent to the center of the channel. It is also demonstrated that the residues in the NPA region and the helix dipole cannot be considered as the main reasons for the electrostatic barrier. Furthermore, our microscopic and semimacroscopic studies clarify the problems with incomplete alternative calculations, illustrating that the effects of various electrostatic elements are drastically overestimated by macroscopic calculations that use a low dielectric constant and do not consider the protein reorganization. Similarly, it is pointed out that microscopic potential of mean force calculations that do not evaluate the electrostatic barrier relative to the bulk water cannot be used to establish the origin of the electrostatic barrier. The relationship between the present study and calculations of pK(a)s in protein interiors is clarified, pointing out that approaches that are applied to study the aquaporin barrier should be validated by pK(a)s calculations. Such calculations also help to clarify the crucial role of solvation energies in establishing the barrier in aquaporins. (c) 2006 Wiley-Liss, Inc.

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.

Charge-transfer excited state in pyrene-1-carboxylic acids adsorbed on titanium dioxide nanoparticles

NASA Astrophysics Data System (ADS)

Krawczyk, S.; Nawrocka, A.; Zdyb, A.

2018-06-01

The electronic structure of excited photosensitizer adsorbed at the surface of a solid is the key factor in the electron transfer processes that underlie the efficiency of dye-sensitized solar cells and photocatalysts. In this work, Stark effect (electroabsorption) spectroscopy has been used to measure the polarizability and dipole moment changes in electronic transitions of pyrene-1-carboxylic (PCA), -acetic (PAA) and -butyric (PBA) acids in ethanol, both free and adsorbed on colloidal TiO2, in glassy ethanol at low temperature. The lack of appreciable increase of dipole moment in the excited state of free and adsorbed PAA and PBA points that two or more single bonds completely prevent the expansion of π-electrons from the aromatic ring towards the carboxylic group, thus excluding the possibility of direct electron injection into TiO2. In free PCA, the pyrene's forbidden S0 → S1 transition has increased intensity, exhibits a long progression in 1400 cm-1 Ag mode and is associated with |Δμ| of 2 D. Adsorption of PCA on TiO2 causes a broadening and red shift of the S0 → S1 absorption band and an increase in dipole moment change on electronic excitation to |Δμ| = 6.5 D. This value increased further to about 15 D when the content of acetic acid in the colloid was changed from 0.2% to 2%, and this effect is ascribed to the surface electric field. The large increase of |Δμ| points that the electric field effect can not only change the energetics of electron transfer from the excited sensitizer into the solid, but can also shift the molecular electronic density, thus directly influencing the electronic coupling factor relevant for electron transfer at the molecule-solid interface.

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

Fusion of disubstituted benzenes.

PubMed

Martin, E; Yalkowsky, S H; Wells, J E

1979-05-01

The entropy of fusion of 84 disubstituted benzenes was essentially constant and independent of the participation of the compounds in intramolecular or intermolecular hydrogen bonding. It was also independent of the shapes, sizes, and dipole moments of the rigid molecules studied. While the entropy of fusion was independent of these parameters, the melting point and the heat of fusion showed a direct dependence on molecular properties.

Quantum Nonlinear Hall Effect Induced by Berry Curvature Dipole in Time-Reversal Invariant Materials.

PubMed

Sodemann, Inti; Fu, Liang

2015-11-20

It is well known that a nonvanishing Hall conductivity requires broken time-reversal symmetry. However, in this work, we demonstrate that Hall-like currents can occur in second-order response to external electric fields in a wide class of time-reversal invariant and inversion breaking materials, at both zero and twice the driving frequency. This nonlinear Hall effect has a quantum origin arising from the dipole moment of the Berry curvature in momentum space, which generates a net anomalous velocity when the system is in a current-carrying state. The nonlinear Hall coefficient is a rank-two pseudotensor, whose form is determined by point group symmetry. We discus optimal conditions to observe this effect and propose candidate two- and three-dimensional materials, including topological crystalline insulators, transition metal dichalcogenides, and Weyl semimetals.

Volatility of the catalytic hydrogenation products of 1,4 bis(phenylethynyl)benzene [The effects of hydrogenation on the volatility of organic hydrogen getters

DOE PAGES

Sharma, Hom N.; Sangalang, Elizabeth A.; Saw, Cheng K.; ...

2017-11-15

Measurements of equilibrium vapor pressures by effusion thermogravimetry and melting points by differential scanning calorimetry reveal that the melting temperature and equilibrium vapor pressures of 1,4-bis(phenylethynyl)benzene (DEB) do not vary monotonically with the hydrogenation extent. Contrary to intuition which suggests increasing volatility with hydrogenation, results indicate decreasing volatility for the first two hydrogenation steps before a non-monotonic upward trend, in which trans-isomers are less volatile. Insights on structural packing and functional groups were obtained from x-ray diffraction and infrared studies to shed light on the observed variation in the volatility of DEB with hydrogenation. Density functional theory calculations were performedmore » to obtain molecular level information and to establish the thermodynamics of DEB hydrogenation reactions. A major factor influencing the observed melting points and volatility of the hydrogenated intermediate species is identified as the local attractive or repulsive carbon-hydrogen (CH) dipole interactions among the getter molecules in their respective crystal structures. As a result, such collective CH dipole interactions can be used to predict the trends in the volatilities of catalytic hydrogenation processes.« less

Defect-free atomic array formation using the Hungarian matching algorithm

NASA Astrophysics Data System (ADS)

Lee, Woojun; Kim, Hyosub; Ahn, Jaewook

2017-05-01

Deterministic loading of single atoms onto arbitrary two-dimensional lattice points has recently been demonstrated, where by dynamically controlling the optical-dipole potential, atoms from a probabilistically loaded lattice were relocated to target lattice points to form a zero-entropy atomic lattice. In this atom rearrangement, how to pair atoms with the target sites is a combinatorial optimization problem: brute-force methods search all possible combinations so the process is slow, while heuristic methods are time efficient but optimal solutions are not guaranteed. Here, we use the Hungarian matching algorithm as a fast and rigorous alternative to this problem of defect-free atomic lattice formation. Our approach utilizes an optimization cost function that restricts collision-free guiding paths so that atom loss due to collision is minimized during rearrangement. Experiments were performed with cold rubidium atoms that were trapped and guided with holographically controlled optical-dipole traps. The result of atom relocation from a partially filled 7 ×7 lattice to a 3 ×3 target lattice strongly agrees with the theoretical analysis: using the Hungarian algorithm minimizes the collisional and trespassing paths and results in improved performance, with over 50% higher success probability than the heuristic shortest-move method.

Fast Xe-129 relaxation in solid xenon near its melting point: Cross-over from Raman scattering of phonons to vacancy diffusion.

NASA Astrophysics Data System (ADS)

Kuzma, N. N.; Patton, B.; Raman, K.; Happer, W.

2002-03-01

NMR measurements of longitudinal relaxation times T1 in pure solid xenon were carried out using both natural-abundance and isotopically-enriched samples of hyperpolarized ^129Xe. At temperatures below 120 K and fields above 500 Gauss, the relaxation rate 1/T1 is field- and abundance-independent, consistent with the model of ^129Xe spin-flip Raman scattering of phonons(R. J. Fitzgerald et al.), Phys. Rev. B 59, 8795 (1999).. Above 120 K, vacancies invade the xenon lattice(P. R. Granfors et al.) Phys. Rev. B 24, 4753 (1981)., and a dramatic cross-over to the nuclear dipole-dipole relaxation due to the diffusion of vacancies is observed. As a result, the measured relaxation times of xenon near its melting point strongly depend on field and somewhat on ^129Xe abundance, and can be as short as several seconds, leading to potential difficulties in cryogenic applications of hyperpolarized ^129Xe. The data are analyzed using the theory of nuclear relaxation due to spin diffusion in cubic crystals(C. A. Sholl, J. Phys. C 21), 319 (1988)., and some estimates of the vacancy density and jump rates are discussed.

Volatility of the catalytic hydrogenation products of 1,4 bis(phenylethynyl)benzene [The effects of hydrogenation on the volatility of organic hydrogen getters

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

Sharma, Hom N.; Sangalang, Elizabeth A.; Saw, Cheng K.

Measurements of equilibrium vapor pressures by effusion thermogravimetry and melting points by differential scanning calorimetry reveal that the melting temperature and equilibrium vapor pressures of 1,4-bis(phenylethynyl)benzene (DEB) do not vary monotonically with the hydrogenation extent. Contrary to intuition which suggests increasing volatility with hydrogenation, results indicate decreasing volatility for the first two hydrogenation steps before a non-monotonic upward trend, in which trans-isomers are less volatile. Insights on structural packing and functional groups were obtained from x-ray diffraction and infrared studies to shed light on the observed variation in the volatility of DEB with hydrogenation. Density functional theory calculations were performedmore » to obtain molecular level information and to establish the thermodynamics of DEB hydrogenation reactions. A major factor influencing the observed melting points and volatility of the hydrogenated intermediate species is identified as the local attractive or repulsive carbon-hydrogen (CH) dipole interactions among the getter molecules in their respective crystal structures. As a result, such collective CH dipole interactions can be used to predict the trends in the volatilities of catalytic hydrogenation processes.« less

Measurement of Magnetic Field Uniformity For a Neutron Electric Dipole Moment Detector with New Lead Endcaps

NASA Astrophysics Data System (ADS)

Kulkarni, Anita; Filippone, Bradley; Slutsky, Simon; Swank, Christopher; Carr, Robert; Osthelder, Charles; Biswas, Aritra; Molina, Daniel

2016-09-01

Over the last several decades, physicists have been measuring the neutron electric dipole moment (nEDM) with greater and greater sensitivity. The latest experiment we are developing will have 100 times more sensitivity than the previous leading experiment. A nonzero nEDM could, among other consequences, explain the presence of more matter than antimatter in the universe. To measure the nEDM with high accuracy, it is necessary to have a very uniform magnetic field inside the detector since non-uniformities can create false signals via the geometric phase effect. One way to improve field uniformity is to add superconducting lead endcaps to the detector, which constrain the fields at their surfaces to be parallel to them. Here, we test how the endcaps improve field uniformity by measuring the magnetic field at various points in a 1/3-scale experimental volume, inferring what the field must be at all other points, and calculating gradients in the field. This knowledge could help guide further steps needed to improve field uniformity and characterize limitations to the sensitivity of nEDM measurements for the full-scale experiment. Rose Hills Foundation, National Science Foundation Grant 1506459, and Department of Energy.

Flory-type theories of polymer chains under different external stimuli

NASA Astrophysics Data System (ADS)

Budkov, Yu A.; Kiselev, M. G.

2018-01-01

In this Review, we present a critical analysis of various applications of the Flory-type theories to a theoretical description of the conformational behavior of single polymer chains in dilute polymer solutions under a few external stimuli. Different theoretical models of flexible polymer chains in the supercritical fluid are discussed and analysed. Different points of view on the conformational behavior of the polymer chain near the liquid-gas transition critical point of the solvent are presented. A theoretical description of the co-solvent-induced coil-globule transitions within the implicit-solvent-explicit-co-solvent models is discussed. Several explicit-solvent-explicit-co-solvent theoretical models of the coil-to-globule-to-coil transition of the polymer chain in a mixture of good solvents (co-nonsolvency) are analysed and compared with each other. Finally, a new theoretical model of the conformational behavior of the dielectric polymer chain under the external constant electric field in the dilute polymer solution with an explicit account for the many-body dipole correlations is discussed. The polymer chain collapse induced by many-body dipole correlations of monomers in the context of statistical thermodynamics of dielectric polymers is analysed.

Model of directed lines for square ice with second-neighbor and third-neighbor interactions

NASA Astrophysics Data System (ADS)

Kirov, Mikhail V.

2018-02-01

The investigation of the properties of nanoconfined systems is one of the most rapidly developing scientific fields. Recently it has been established that water monolayer between two graphene sheets forms square ice. Because of the energetic disadvantage, in the structure of the square ice there are no longitudinally arranged molecules. The result is that the structure is formed by unidirectional straight-lines of hydrogen bonds only. A simple but accurate discrete model of square ice with second-neighbor and third-neighbor interactions is proposed. According to this model, the ground state includes all configurations which do not contain three neighboring unidirectional chains of hydrogen bonds. Each triplet increases the energy by the same value. This new model differs from an analogous model with long-range interactions where in the ground state all neighboring chains are antiparallel. The new model is suitable for the corresponding system of point electric (and magnetic) dipoles on the square lattice. It allows separately estimating the different contributions to the total binding energy and helps to understand the properties of infinite monolayers and finite nanostructures. Calculations of the binding energy for square ice and for point dipole system are performed using the packages TINKER and LAMMPS.

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.

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. 

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.

Coupled-cluster and explicitly correlated perturbation-theory calculations of the uracil anion.

PubMed

Bachorz, Rafał A; Klopper, Wim; Gutowski, Maciej

2007-02-28

A valence-type anion of the canonical tautomer of uracil has been characterized using explicitly correlated second-order Moller-Plesset perturbation theory (RI-MP2-R12) in conjunction with conventional coupled-cluster theory with single, double, and perturbative triple excitations. At this level of electron-correlation treatment and after inclusion of a zero-point vibrational energy correction, determined in the harmonic approximation at the RI-MP2 level of theory, the valence anion is adiabatically stable with respect to the neutral molecule by 40 meV. The anion is characterized by a vertical detachment energy of 0.60 eV. To obtain accurate estimates of the vertical and adiabatic electron binding energies, a scheme was applied in which electronic energy contributions from various levels of theory were added, each of them extrapolated to the corresponding basis-set limit. The MP2 basis-set limits were also evaluated using an explicitly correlated approach, and the results of these calculations are in agreement with the extrapolated values. A remarkable feature of the valence anionic state is that the adiabatic electron binding energy is positive but smaller than the adiabatic electron binding energy of the dipole-bound state.

Off-center lithium in the fluoroperovskite KZnF3

NASA Astrophysics Data System (ADS)

Toulouse, J.; Wang, X. Q.; Rousseau, M.

1991-10-01

In studying the effect of point defects on structural phase transitions in fluoroperovskites, we have characterized the Li defect in KZnF3. The dielectric-loss measurements on KZnF3:Li have revealed that the lithium defect possesses an electric dipole moment and therefore sits in an off-center position approximately 0.15 Å from a normal K site. Complementary ultrasonic measurements of the sound velocity indicate that Li constitutes a <100> orthorhombic defect. The δv/v results indicate that, similar to the KBr-KCN system, the strain ellipsoid is not an ellipsoid of revolution. The shape factors of the ellipsoid are found to be λa-λb~0.013 and λb-λc~0.006. This translates into two distinct relaxation processes at high and low temperatures, respectively, primarily associated with the reorientation of the major and minor axes of the ellipsoid. The dielectric-loss peak is then associated with the relaxation of the lithium defect between the three cube axes, i.e., the major-axis reorientation. The above interpretation is consistent with the large anharmonicity and anisotropy that have been found in the motion of the fluorine ions in KZnF3 and other related fluoroperovskites exhibiting a soft mode.

Microscopic theory of optical absorption in graphene enhanced by lattices of plasmonic nanoparticles

NASA Astrophysics Data System (ADS)

Mueller, Niclas S.; Reich, Stephanie

2018-06-01

We present a microscopic description of plasmon-enhanced optical absorption in graphene, which is based on perturbation theory. We consider the interaction of graphene with a lattice of plasmonic nanoparticles, as was previously realized experimentally. By using tight-binding wave functions for the electronic states of graphene and the dipole approximation for the plasmon, we obtain analytic expressions for the coupling matrix element and enhanced optical absorption. The plasmonic nanostructure induces nonvertical optical transitions in the band structure of graphene with selection rules for the momentum transfer that depend on the periodicity of the plasmonic lattice. The plasmon-mediated optical absorption leads to an anisotropic carrier population around the K point in phase space, which depends on the polarization pattern of the plasmonic near field in the graphene plane. Using Fourier optics, we draw a connection to a macroscopic approach, which is independent from graphene-specific parameters. Each Fourier component of the plasmonic near field corresponds to the momentum transfer of an optical transition. Both approaches lead to the same expression for the integrated optical absorption enhancement, which is relevant for the photocurrent enhancement in graphene-based optoelectronic devices.

Ab initio calculations of the electronic structure of the low-lying states for the ultracold LiYb molecule

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

Tohme, Samir N.; Korek, Mahmoud, E-mail: mahmoud.korek@bau.edu.lb, E-mail: fkorek@yahoo.com; Awad, Ramadan

Ab initio techniques have been applied to investigate the electronic structure of the LiYb molecule. The potential energy curves have been computed in the Born–Oppenheimer approximation for the ground and 29 low-lying doublet and quartet excited electronic states. Complete active space self-consistent field, multi-reference configuration interaction, and Rayleigh Schrödinger perturbation theory to second order calculations have been utilized to investigate these states. The spectroscopic constants, ω{sub e}, R{sub e}, B{sub e}, …, and the static dipole moment, μ, have been investigated by using the two different techniques of calculation with five different types of basis. The eigenvalues, E{sub v}, themore » rotational constant, B{sub v}, the centrifugal distortion constant, D{sub v}, and the abscissas of the turning points, R{sub min} and R{sub max}, have been calculated by using the canonical functions approach. The comparison between the values of the present work, calculated by different techniques, and those available in the literature for several electronic states shows a very good agreement. Twenty-one new electronic states have been studied here for the first time.« less

Influence of Mean-Density Gradient on Small-Scale Turbulence Noise

NASA Technical Reports Server (NTRS)

Khavaran, Abbas

2000-01-01

A physics-based methodology is described to predict jet-mixing noise due to small-scale turbulence. Both self- and shear-noise source teens of Lilley's equation are modeled and the far-field aerodynamic noise is expressed as an integral over the jet volume of the source multiplied by an appropriate Green's function which accounts for source convection and mean-flow refraction. Our primary interest here is to include transverse gradients of the mean density in the source modeling. It is shown that, in addition to the usual quadrupole type sources which scale to the fourth-power of the acoustic wave number, additional dipole and monopole sources are present that scale to lower powers of wave number. Various two-point correlations are modeled and an approximate solution to noise spectra due to multipole sources of various orders is developed. Mean flow and turbulence information is provided through RANS-k(epsilon) solution. Numerical results are presented for a subsonic jet at a range of temperatures and Mach numbers. Predictions indicated a decrease in high frequency noise with added heat, while changes in the low frequency noise depend on jet velocity and observer angle.

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

Kuruma, K.; Takamiya, D.; Ota, Y.

We demonstrate precise and quick detection of the positions of quantum dots (QDs) embedded in two-dimensional photonic crystal nanocavities. We apply this technique to investigate the QD position dependence of the optical coupling between the QD and the nanocavity. We use a scanning electron microscope (SEM) operating at a low acceleration voltage to detect surface bumps induced by the QDs buried underneath. This enables QD detection with a sub-10 nm precision. We then experimentally measure the vacuum Rabi spectra to extract the optical coupling strengths (gs) between single QDs and cavities, and compare them to the values estimated by a combinationmore » of the SEM-measured QD positions and electromagnetic cavity field simulations. We found a highly linear relationship between the local cavity field intensities and the QD-cavity gs, suggesting the validity of the point dipole approximation used in the estimation of the gs. The estimation using SEM has a small standard deviation of ±6.2%, which potentially enables the high accuracy prediction of g prior to optical measurements. Our technique will play a key role for deeply understanding the interaction between QDs and photonic nanostructures and for advancing QD-based cavity quantum electrodynamics.« less

Dipole potentials indicate restructuring of the membrane interface induced by gadolinium and beryllium ions

NASA Technical Reports Server (NTRS)

Ermakov, Y. A.; Averbakh, A. Z.; Yusipovich, A. I.; Sukharev, S.

2001-01-01

The dipole component of the membrane boundary potential, phi(d), is an integral parameter that may report on the conformational state of the lipid headgroups and their hydration. In this work, we describe an experimental approach to measurements of the dipole potential changes, Deltaphi(d), and apply it in studies of Be(2+) and Gd(3+) interactions with membranes composed of phosphatidylserine (PS), phosphatidylcholine (PC), and their mixtures. Deltaphi(d) is determined as the difference between the changes of the total boundary potential, phi(b), measured by the IFC method in planar lipid membranes and the surface potential, phi(s), determined from the electrophoretic mobility of liposomes. The Gouy-Chapman-Stern formalism, combined with the condition of mass balance, well describes the ion equilibria for these high-affinity cations. For the adsorption of Be(2+) and Gd(3+) to PC membranes, and of Mg(2+) to PS membranes, the values of Deltaphi(b) and Deltaphi(s) are the same, indicative of no change of phi(d). Binding of Gd(3+) to PS-containing membranes induces changes of phi(d) of opposite signs depending on the density of ionized PS headgroups in the bilayer. At low density, the induced Deltaphi(d) is negative (-30 mV), consistent with the effect of dehydration of the surface. At maximal density (pure PS, neutral pH), adsorption of Be(2+) or Gd(3+) induces an increase of phi(d) of 35 or 140 mV, respectively. The onset of the strong positive dipole effect on PS membranes with Gd(3+) is observed near the zero charge point and correlates with a six-fold increase of membrane tension. The observed phenomena may reflect concerted reorientation of dipole moments of PS headgroups as a result of ion adsorption and lipid condensation. Their possible implications to in-vivo effects of these high-affinity ions are discussed.