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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 415 records · Page 23
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DOE OSTI2014

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

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 counterparts 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.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Effective dipole moment for the mode coupling instability: Mapping of self-consistent wake models

The theory of the mode coupling instability operating in two-dimensional plasma crystals is generalized, by employing the linear plasma response formalism to describe the interparticle interactions self-consistently. In this approach, the underlying ion distribution function is calculated from first principles. Subthermal and suprathermal regimes of the ion flow are considered. A mapping procedure is proposed, which relates the self-consistent coupling coefficients to the effective dipole moment of the wake-the parameter which characterizes the mode coupling in the framework of the conventionally used Yukawa/point-wake model. The importance of the self-consistent approach is demonstrated by comparing the theoretically obtained dipole moments with the values deduced from experiments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

Improvement of microwave feeding on a large bore ECRIS with permanent magnets by using coaxial semi-dipole antenna

We are constructing a tandem type electron cyclotron resonance (ECR) ion source (ECRIS). The first stage of this ECRIS has a large-bore with cylindrically comb-shaped permanent magnets. 2.45GHz and 11-13GHz microwaves can be supplied individually and simultaneously to the plasma chamber. For 2.45GHz, a coaxial semi-dipole antenna is used to feed the microwaves. In previous experiments, there were two problems encountered when running the 2.45GHz microwaves. High incident power was necessary to keep ECR discharge at low operating pressure because of high reflected microwave power. The surface of a support insulator between the inner and the outer electrodes of coaxial semi-dipole antenna was easily metalized by sputtering of the metal wall inside the chamber. The purpose of this study was to solve these problems. Performing several simulation experiments supports the hypothesis that the position of the support insulator is significant for microwave power efficiency. The end result was the ability to sustain ECR discharges at extremely low incident microwave power, several tens of watts, by optimized matching of the position and shape of the insulator.

43 PARTICLE ACCELERATORS↗
DOE OSTI2012

Optimal control equations for the one dimensional quantum harmonic oscillator under the influence of external dipole effects

This study focuses on the construction of the optimal control equations for one dimensional quantum harmonic oscillator under the influence of external dipol effects and the solution of these equations by using Fluctuationlessness Theorem and a recently developed scheme called Characteristic Evolutions Method. The dipole function of the system has been taken as odd cubic spatial polynomial. Optimal control equations of the system under consideration are constructed by using expectation values of the position and the momentum operators instead of the wave and costate evolutions. It is shown that, the resulting equations are systems of ordinary differential equations and there are infinitely many ODEs. The solution strategy is based on the approximation of the expectation values for the operator products in the sense of Fluctuationlessness Theorem.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Dipole rescattering and the nuclear structure function

In the framework of the dipole model, we study the effects of the dipole multiple scatterings in a nuclear target and compute the nuclear structure function. We compare different unitarization schemes and confront our results with the E665 data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2013

Excitation of transverse dipole and quadrupole modes in a pure ion plasma in a linear Paul trap to study collective processes in intense beams

Transverse dipole and quadrupole modes have been excited in a one-component cesium ion plasma trapped in the Paul Trap Simulator Experiment (PTSX) in order to characterize their properties and understand the effect of their excitation on equivalent long-distance beam propagation. The PTSX device is a compact laboratory Paul trap that simulates the transverse dynamics of a long, intense charge bunch propagating through an alternating-gradient transport system by putting the physicist in the beam's frame of reference. A pair of arbitrary function generators was used to apply trapping voltage waveform perturbations with a range of frequencies and, by changing which electrodes were driven with the perturbation, with either a dipole or quadrupole spatial structure. The results presented in this paper explore the dependence of the perturbation voltage's effect on the perturbation duration and amplitude. Perturbations were also applied that simulate the effect of random lattice errors that exist in an accelerator with quadrupole magnets that are misaligned or have variance in their field strength. The experimental results quantify the growth in the equivalent transverse beam emittance that occurs due to the applied noise and demonstrate that the random lattice errors interact with the trapped plasma through the plasma's internal collective modes. Coherent periodic perturbations were applied to simulate the effects of magnet errors in circular machines such as storage rings. The trapped one component plasma is strongly affected when the perturbation frequency is commensurate with a plasma mode frequency. The experimental results, which help to understand the physics of quiescent intense beam propagation over large distances, are compared with analytic models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

Communication: Theoretical study of ThO for the electron electric dipole moment search

An experiment to search for the electron electric dipole moment (eEDM) on the metastable H{sup 3}Δ{sub 1} state of ThO molecule was proposed and now prepared by the ACME Collaboration [ http://www.electronedm.org ]. To interpret the experiment in terms of eEDM and dimensionless constant k{sub T,} {sub P} characterizing the strength of the T,P-odd pseudoscalar–scalar electron–nucleus neutral current interaction, an accurate theoretical study of an effective electric field on electron, E{sub eff}, and a parameter of the T,P-odd pseudoscalar–scalar interaction, W{sub T,} {sub P}, in ThO is required. We report our results for E{sub eff} (84 GV/cm) and W{sub T,} {sub P} (116 kHz) together with the hyperfine structure constant, molecule frame dipole moment, and H{sup 3}Δ{sub 1} → X{sup 1}Σ{sup +} transition energy, which can serve as a measure of reliability of the obtained E{sub eff} and W{sub T,} {sub P} values. Besides, our results include a parity assignment and evaluation of the electric-field dependence for the magnetic g factors in the Ω-doublets of H{sup 3}Δ{sub 1}.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2014

Design and development of a MgB{sub 2}-based sector dipole and beam transport channel for a strong-focusing cyclotron

A superconducting strong focusing cyclotron is being developed for high current applications. The ∼1 T sector dipoles incorporate superconducting main windings, and alternating-gradient focusing is provided by ∼6 Tm{sup –1} superconducting beam transport channels along the arced beam trajectory of each orbit of the cyclotron. All windings utilize MgB{sub 2} superconductor operating in the temperature window 15–20K. The main dipole windings are fabricated using the react-and-wind method; the beam transport channel windings are fabricated using the wind-and-react method. Previous reports have indicated that even wind and react MgB{sub 2} conductors can be irreversibly damaged by bending strain in the unreacted state. To determine the feasibility of MgB{sub 2} conductors for the beam transport channel windings, the dependence of critical current on bending radius of commercial wires was measured.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Topology of surfaces for molecular Stark energy, alignment, and orientation generated by combined permanent and induced electric dipole interactions

We show that combined permanent and induced electric dipole interactions of linear polar and polarizable molecules with collinear electric fields lead to a sui generis topology of the corresponding Stark energy surfaces and of other observables – such as alignment and orientation cosines – in the plane spanned by the permanent and induced dipole interaction parameters. We find that the loci of the intersections of the surfaces can be traced analytically and that the eigenstates as well as the number of their intersections can be characterized by a single integer index. The value of the index, distinctive for a particular ratio of the interaction parameters, brings out a close kinship with the eigenproperties obtained previously for a class of Stark states via the apparatus of supersymmetric quantum mechanics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

The effect of dipole boron centers on the electroluminescence of nanoscale silicon p{sup +}−n junctions

Nanoscale silicon p{sup +}−;n junctions with very high concentration of boron, 5 10{sup 21} cm{sup −3}, are found to demonstrate interesting optical properties. Emission band dominated in near-infrared electroluminescence (EL) spectra possesses high degree of the linear polarization along preferred crystallographic axis which can be controlled by the lateral voltage applied in the plane of the p{sup +}−n junction. Such behavior together with the temperature dependence of the EL intensity is attributed to the presence of the self-compensating dipole boron centers, B{sup +}-B{sup −}, with negative correlation energy which are identified using the ESR technique in the nanoscale silicon p{sup +}−n junctions heavily doped with boron. The model of the recombination process though the negative-U dipole boron centers controlling the optical properties of the nanoscale silicon p{sup +}−n junctions is proposed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Quantum theory of atoms in molecules/charge-charge flux-dipole flux models for fundamental vibrational intensity changes on H-bond formation of water and hydrogen fluoride

The Quantum Theory of Atoms In Molecules/Charge-Charge Flux-Dipole Flux (QTAIM/CCFDF) model has been used to investigate the electronic structure variations associated with intensity changes on dimerization for the vibrations of the water and hydrogen fluoride dimers as well as in the water-hydrogen fluoride complex. QCISD/cc-pVTZ wave functions applied in the QTAIM/CCFDF model accurately provide the fundamental band intensities of water and its dimer predicting symmetric and antisymmetric stretching intensity increases for the donor unit of 159 and 47 km mol{sup −1} on H-bond formation compared with the experimental values of 141 and 53 km mol{sup −1}. The symmetric stretching of the proton donor water in the dimer has intensity contributions parallel and perpendicular to its C{sub 2v} axis. The largest calculated increase of 107 km mol{sup −1} is perpendicular to this axis and owes to equilibrium atomic charge displacements on vibration. Charge flux decreases occurring parallel and perpendicular to this axis result in 42 and 40 km mol{sup −1} total intensity increases for the symmetric and antisymmetric stretches, respectively. These decreases in charge flux result in intensity enhancements because of the interaction contributions to the intensities between charge flux and the other quantities. Even though dipole flux contributions are much smaller than the charge and charge flux ones in both monomer and dimer water they are important for calculating the total intensity values for their stretching vibrations since the charge-charge flux interaction term cancels the charge and charge flux contributions. The QTAIM/CCFDF hydrogen-bonded stretching intensity strengthening of 321 km mol{sup −1} on HF dimerization and 592 km mol{sup −1} on HF:H{sub 2}O complexation can essentially be explained by charge, charge flux and their interaction cross term. Atomic contributions to the intensities are also calculated. The bridge hydrogen atomic contributions alone explain 145, 237, and 574 km mol{sup −1} of the H-bond stretching intensity enhancements for the water and HF dimers and their heterodimer compared with total increments of 149, 321, and 592 km mol{sup −1}, respectively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

The electric dipole moment of cobalt monoxide, CoO

A number of low-rotational lines of the E{sup 4}Δ{sub 7/2} ← X{sup 4}Δ{sub 7/2} (1,0) band system of cobalt monoxide, CoO, were recorded field free and in the presence of a static electric field. The magnetic hyperfine parameter, h{sub 7/2}, and the electron quadrupole parameter, eQq{sub 0}, for the E{sup 4}Δ{sub 7/2}(υ = 1) state were optimized from the analysis of the field-free spectrum. The permanent electric dipole moment, μ{sup -vector}{sub el}, for the X{sup 4}Δ{sub 7/2} (υ = 0) and E{sup 4}Δ{sub 7/2} (υ = 1) states were determined to be 4.18 ± 0.05 D and 3.28 ± 0.05 D, respectively, from the analysis of the observed Stark spectra of F′ = 7 ← F″ = 6 branch feature in the Q(7/2) line and the F′ = 8 ← F″ = 7 branch feature in the R(7/2) line. The measured dipole moments of CoO are compared to those from theoretical predictions and the trend across the 3d-metal monoxide series discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Electric dipole response of {sup 208}Pb and constraints on the symmetry energy

The electric dipole (E1) response of {sup 208}Pb has been precisely determined by measuring polarized proton inelastic scattering at very forward angles including zero degrees. The electric dipole polarizability, that is defined as the inverse energy-weighted sum rule of the E1 reduced transition strength, has been extracted as α{sub D} = 20.1 ±0.6 fm{sup 3}. A constraint band has been extracted in the plane of the symmetry energy (J) and its slope parameter (L) at the saturation density.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

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

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. 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.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Hyperbolic-metamaterial antennas for broadband enhancement of dipole emission to free space

Dipole emitters used in nano optics and nanophotonics (e.g., fluorescent molecules or quantum dots) are weak radiators and thus detecting the radiation of a single emitter gets possible only if it is significantly enhanced. For this enhancement, one often utilizes resonant nanoantennas (Purcell's effect); this method, however, requires the exact knowledge of source location and radiation frequency which constitute a significant drawback. One known possibility for broadband location-insensitive radiation enhancement is to use a layer of the so-called hyperbolic metamaterial. However, the enhanced radiated energy is mainly directed into the volume of the lossy medium, where it is lost to heating. In this work, we suggest specific shapes of macroscopic hyperbolic metamaterial samples to open radiation windows for enhanced radiation to free space. We show that hyperbolic media slabs with properly shaped macroscopic grooves convert the evanescent waves produced by a dipole into waves traveling in free space, which results in the enhancement of useful radiation by one to two orders of magnitude. That level of enhancement of radiation into free-space which is also wideband and of non-resonant nature has not been reported up to now. These results may open possibilities for realization of broadband and directive antennas, where the primary radiators are randomly positioned fluorescent molecules or quantum dots.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Two-dimensional NMR measurement and point dipole model prediction of paramagnetic shift tensors in solids

A new two-dimensional Nuclear Magnetic Resonance (NMR) experiment to separate and correlate the first-order quadrupolar and chemical/paramagnetic shift interactions is described. This experiment, which we call the shifting-d echo experiment, allows a more precise determination of tensor principal components values and their relative orientation. It is designed using the recently introduced symmetry pathway concept. A comparison of the shifting-d experiment with earlier proposed methods is presented and experimentally illustrated in the case of {sup 2}H (I = 1) paramagnetic shift and quadrupolar tensors of CuCl{sub 2}⋅2D{sub 2}O. The benefits of the shifting-d echo experiment over other methods are a factor of two improvement in sensitivity and the suppression of major artifacts. From the 2D lineshape analysis of the shifting-d spectrum, the {sup 2}H quadrupolar coupling parameters are 〈C{sub q}〉 = 118.1 kHz and 〈η{sub q}〉 = 0.88, and the {sup 2}H paramagnetic shift tensor anisotropy parameters are 〈ζ{sub P}〉 = − 152.5 ppm and 〈η{sub P}〉 = 0.91. The orientation of the quadrupolar coupling principal axis system (PAS) relative to the paramagnetic shift anisotropy principal axis system is given by (α,β,γ)=((π)/2 ,(π)/2 ,0). Using a simple ligand hopping model, the tensor parameters in the absence of exchange are estimated. On the basis of this analysis, the instantaneous principal components and orientation of the quadrupolar coupling are found to be in excellent agreement with previous measurements. A new point dipole model for predicting the paramagnetic shift tensor is proposed yielding significantly better agreement than previously used models. In the new model, the dipoles are displaced from nuclei at positions associated with high electron density in the singly occupied molecular orbital predicted from ligand field theory.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Theoretical study of thorium monoxide for the electron electric dipole moment search: Electronic properties of H{sup 3}Δ{sub 1} in ThO

Recently, improved limits on the electron electric dipole moment, and dimensionless constant, k{sub T,P}, characterizing the strength of the T,P-odd pseudoscalar–scalar electron–nucleus neutral current interaction in the H{sup 3}Δ{sub 1} state of ThO molecule were obtained by the ACME collaboration [J. Baron et al., Science 343, 269 (2014)]. The interpretation of the experiment in terms of these fundamental quantities is based on the results of theoretical study of appropriate ThO characteristics, the effective electric field acting on electron, E{sub eff}, and a parameter of the T,P-odd pseudoscalar–scalar interaction, W{sub T,P}, given in Skripnikov et al. [J. Chem. Phys. 139, 221103 (2013)] by St. Petersburg group. To reduce the uncertainties of the given limits, we report improved calculations of the molecular state–specific quantities E{sub eff}, 81.5 GV/cm, and W{sub T,P}, 112 kHz, with the uncertainty within 7% of the magnitudes. Thus, the values recommended to use for the upper limits of the quantities are 75.8 GV/cm and 104 kHz, correspondingly. The hyperfine structure constant, molecule-frame dipole moment of the H{sup 3}Δ{sub 1} state, and the H{sup 3}Δ{sub 1} → X{sup 1}Σ{sup +} transition energy which, in general, can serve as a measure of reliability of the obtained E{sub eff} and W{sub T,P} values are also calculated. In addition, we report the first calculation of g-factor for the H{sup 3}Δ{sub 1} state of ThO. The results are compared to the earlier experimental and theoretical studies, and a detailed analysis of uncertainties of the calculations is given.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

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

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.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗