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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Correlated rattling-ion origins of dielectric properties in reentrant dipole glasses BaTiO{sub 3}-BiScO{sub 3}

The local structure of the pseudo-cubic solid solution 0.6BaTiO{sub 3}-0.4BiScO{sub 3}, which exhibits reentrant dipole-glass behavior, has been determined using the Reverse Monte Carlo method to simultaneously fit (1) neutron and X-ray total scattering data (including the corresponding real-space pair-distribution functions), (2) Bi and Sc extended X-ray absorption fine structure, and (3) patterns of diffuse scattering in electron diffraction. These structural refinements revealed the multi-site probability density distributions for both Bi (14-sites) and Ti (8 sites), whereas Ba and Sc featured normal unimodal distributions. Bi atoms are displaced along both the 〈111〉 and 〈100〉 directions, while Ti atoms are shifted along 〈111〉. Correlated dynamic hopping of Bi and Ti over their corresponding split sites combined with chemical disorder is proposed as the origin of the strong frequency dispersion observed in dielectric measurements. The existence of split sites also explains the reentrant dipole-glass behavior reported for this system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Critical behavior of isotropic three-dimensional systems with dipole-dipole interactions

The critical behavior of Heisenberg magnets with dipole-dipole interactions near the line of second-order phase transitions directly in three-dimensional space is investigated in terms of a field-theoretic approach. The dependences of critical exponents on the dipole-dipole interaction parameter are derived. Comparison with experimental facts is made.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Specific Features of Interatomic Dipole–Dipole Interaction near a Perfectly Conducting Charged Surface

Specific features of dipole–dipole interaction between two motionless point atoms located near a perfectly conducting charged plate are investigated theoretically within a consistent quantum microscopic approach. These features are analyzed on the basis of the dynamics of cooperative spontaneous decay of excited states of a diatomic quasimolecule. The decay rate is investigated as a function of the interatomic distance, the orientation angle of the quasimolecule with respect to the plane of the plate, and the distance between the quasimolecule and the plate. It is shown that the conducting plate significantly modifies the character of dipole–dipole interaction even when the plate is not charged. When the plate is charged, the Stark splitting of atomic levels leads to an additional modification of the interatomic interaction. The features observed are explained on the basis of the analysis of the spectrum of collective states of diatomic molecules.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Ab Initio Study of Vibronic and Magnetic 5f-to-5f and Dipole-Allowed 5f-to-6d and Charge-Transfer Transitions in [UX 6 ] n – (X = Cl, Br; n = 1, 2)

The absorption spectra of the octahedral [UX 6 ] n– (X = Cl, Br; n = 1, 2) complexes in the near-infrared (NIR) and UV–vis spectral regions were studied theoretically, using a relativistic restricted active space second-order perturbation theory (RASPT2) wavefunction framework, with the spin–orbit (SO) coupling treated by state interaction, in conjunction with Kohn–Sham density functional theory calculations for determining the vibrational normal modes. The electric-dipole-allowed ligand-to-metal charge-transfer (LMCT) and 5f-to-6d transitions, and the electric-dipole-forbidden 5f-to-5f ligand field (LF) transitions, are thereby obtained within the same theoretical framework. For the 5f-to-5f LF transitions, the observed absorption intensity is mostly due to vibronic coupling with low-energy electric-dipole-allowed transitions, but in some cases, the magnetic dipole intensity of the purely electronic transition has comparable intensity to the vibronic transitions. Here, experimental LF spectra of 5f 2 open-shell systems have been reported decades back, but ab initio calculations of their vibronic intensity have not yet been reported in the literature. Although the LF spectra for the 5f 2 systems can be assigned in detail, based on the calculations, the spectra are very complex and the underlying electronic states are strongly multiconfigurational. Therefore, the usefulness of the LF spectra beyond serving as a “fingerprint” of the LF and the metal oxidation state appears to be limited.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Probing the Critical Dipole Moment To Support Excited Dipole-Bound States in Valence-Bound Anions

We report, in this paper, photodetachment spectroscopy and high-resolution photoelectron imaging of para -halogen substituted phenoxide anions, p -XC 6 H 4 O – (X = F, Cl, Br, I). The dipole moments of the p -XC 6 H 4 O neutral radicals increase from 2.56 to 3.19 D for X = F to I, providing a series of similar molecules to allow the examination of charge-dipole interactions by minimizing molecule-dependent effects. Excited DBSs ([XC 6 H 4 O]* – ) are observed for the four anions with binding energies of 8, 11, 24, and 53 cm –1 , respectively, for X = F to I, below their respective detachment thresholds. The binding energies exhibit a linear correlation with the dipole moments of the neutral radicals, extrapolating to a critical dipole moment of 2.5 D for zero binding energy. Because of the small binding energy of the excited DBS of [FC 6 H 4 O]* – , rotational autodetachment is observed to compete with vibrational autodetachment in the resonant photoelectron spectra, resulting in electrons with near zero kinetic energies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Comparing the Effects of Side Chain Dipole–Dipole Interactions and Hydrogen Bonding on the Mechanical and Electrical Properties of Poly(3-hexylthiophene)

Poly(3-alkylthiophenes) are simple conjugated polymers with good electrical properties, but tend to be brittle, limiting their application. Here, we investigate how side chain modifications can improve their toughness without compromising their charge transport. Specifically, we compare a weak dipole–dipole interaction of ester groups with a stronger hydrogen-bonding interaction of the hydroxyl groups. Two copolymers with targeted 5 and 10 mol % ester-functionalized side chains were synthesized and hydrolyzed in the solid state to introduce hydroxyl groups. Both hydrolyzed polymers became insoluble in most organic solvents, providing a path to layer-by-layer solution processing. All polymers’ optical, thermal, structural, electrical, and mechanical properties were investigated. Optical spectroscopy revealed that functionalization at these low levels did not significantly affect aggregation or π–π stacking. Differential scanning calorimetry indicated reduced crystallinity in the functionalized copolymers compared to that of P3HT. Grazing-incidence wide-angle X-ray diffraction data showed that functionalization led to an increase in lamellar spacing without altering molecular orientation or π–π stacking. Mechanical testing highlighted that at the lower functionalization level, both ester and hydroxyl groups similarly enhanced toughness, suggesting that disorder, rather than the specific nature of the functional group, was responsible for these improvements. At the higher functionalization level, hydroxyl groups significantly increased the elastic modulus while also negatively impacting charge carrier mobility. This study suggests that with stronger hydrogen-bonding groups, only very small amounts can improve P3HT’s toughness. For a wider tunable range, it may be a better strategy to use weak interactions such as dipole–dipole interactions of ester groups.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Development of combined function dipole-quadrupole PMQs magnets for NSLS-II upgrade

This paper focuses on the R&D performed for the development of permanent magnets-based dipoles-quadrupoles combined function magnets (PMQs) for the future NSLSII upgrade “complex bend” lattice (CB). This new lattice uses PMQs that provide both bending (dipole) and strong focusing (quadrupole) magnetic field on the electron beam. The permanent magnet (PM) technology is suitable for the high magnetic field strengths (0.5 T, 130 T/m) required for such combine function magnets. PM technology leads to a compact magnet design that is essential in realizing the complex bend lattice concept, as well as a passive magnet solution which does not require electrical power supply reducing power consumption by ~ 80% (from 1.7 MW to 0.3 MW for NSLS-II). Two PMQs magnets designs are under consideration: A hybrid design that use both PM and soft iron poles, and Halbach type that is a pure PM design. Both PMQs designs present challenges in achieving the specified magnetic field quality due to their higher sensitivity to errors (mechanical tolerances and PM properties). This paper presents cost-effective designs and prototypes results for hybrid and Halbach PMQs, addressing various technical challenges while meeting the field requirements of the complex bend lattice for the NSLS-II upgrade.

N'gotta, Patrick [Brookhaven]↗
DOE OSTI2014

Testing of a Single 11 T $Nb_3Sn$ Dipole Coil Using a Dipole Mirror Structure

FNAL and CERN are developing an 11 T Nb3Sn dipole suitable for installation in the LHC. To optimize coil design parameters and fabrication process and study coil performance, a series of 1 m long dipole coils is being fabricated. One of the short coils has been tested using a dipole mirror structure. This paper describes the dipole mirror magnetic and mechanical designs, and reports coil parameters and test results.

43 PARTICLE ACCELERATORS↗
DOE OSTI2016

Splitting of magnetic dipole modes in anisotropic TiO 2 micro-spheres: Splitting of magnetic dipole modes in anisotropic TiO 2 micro-spheres

Monocrystalline titanium dioxide (TiO 2 ) micro-spheres support two orthogonal magnetic dipole modes at terahertz (THz) frequencies due to strong dielectric anisotropy. For the first time, we experimentally detected the splitting of the first Mie mode in spheres of radii inline imagem through near-field time-domain THz spectroscopy. By fitting the Fano lineshape model to the experimentally obtained spectra of the electric field detected by the sub-wavelength aperture probe, we found that the magnetic dipole resonances in TiO 2 spheres have narrow linewidths of only tens of gigahertz. Lastly, anisotropic TiO 2 micro-resonators can be used to enhance the interplay of magnetic and electric dipole resonances in the emerging THz all-dielectric metamaterial technology.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Pareto Optimization of Oligomer Polarizability and Dipole Moment Using a Genetic Algorithm

High-performance electronic components are highly sought after in order to produce increasingly smaller and cheaper electronic devices. Drawing inspiration from inorganic dielectric materials, in which both polarizability and polarization contribute, organic materials can also maximize both. For a large set of small molecules drawn from PubChem, a Pareto-like front appears between the polarizability and dipole moment, indicating the presence of an apparent trade-off between these two properties. We tested this balance in π-conjugated materials by searching for novel conjugated hexamers with simultaneously large polar- izabilities and dipole moments with potential use for dielectric materials. Using a genetic algorithm (GA) screening technique in conjunction with an approximate density functional tight-binding method for property calculations, we were able to efficiently search chemical space for optimal hexamers. Given the scope of chemical space, using the GA technique saves considerable time and resources by speeding up molecular searches compared to a systematic search. Here, we also explored the underlying structure–function relationships, including sequence and monomer properties, that characterize large polarizability and dipole moment regimes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

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

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 a 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.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles

The molecular dipole moment ( μ ) is a central quantity in chemistry. It is essential in predicting infrared and sum-frequency generation spectra as well as induction and long-range electrostatic interactions. Furthermore, it can be extracted directly—via the ground state electron density—from high-level quantum mechanical calculations, making it an ideal target for machine learning (ML). Here, we choose to represent this quantity with a physically inspired ML model that captures two distinct physical effects: local atomic polarization is captured within the symmetry-adapted Gaussian process regression framework which assigns a (vector) dipole moment to each atom, while the movement of charge across the entire molecule is captured by assigning a partial (scalar) charge to each atom. The resulting “MuML” models are fitted together to reproduce molecular μ computed using high-level coupled-cluster theory and density functional theory (DFT) on the QM7b dataset, achieving more accurate results due to the physics-based combination of these complementary terms. The combined model shows excellent transferability when applied to a showcase dataset of larger and more complex molecules, approaching the accuracy of DFT at a small fraction of the computational cost. We also demonstrate that the uncertainty in the predictions can be estimated reliably using a calibrated committee model. The ultimate performance of the models—and the optimal weighting of their combination—depends, however, on the details of the system at hand, with the scalar model being clearly superior when describing large molecules whose dipole is almost entirely generated by charge separation. These observations point to the importance of simultaneously accounting for the local and non-local effects that contribute to μ ; furthermore, they define a challenging task to benchmark future models, particularly those aimed at the description of condensed phases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Control of excitons in a bent bunch of molecular aggregates by dipole–dipole interaction with quantum dots

The nonlocal dipole–dipole interaction is studied between excitations in chromophores forming a bunch or a tube of J-aggregates and closely spaced quantum dots (QDs). Equations describing the evolution of exciton pulses in a quasi-one-dimensional medium are derived taking into account the interaction with the transition resonant to nanoparticles. It is shown that the efficient controllable resonance energy transfer can occur in the system between QDs and an exciton pulse. The efficiency of this process significantly increases if the bunch of aggregates is deformed to bend nanoparticles round. It is shown that the interaction of permanent dipole moments of QDs and chromophores leads to the formation of a potential barrier or a well. It is found that the combined influence of these factors can be used to efficiently control the dynamics of pulses in aggregates.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Giant and pigmy dipole resonances in 4 He, 16,22 O, and 40 Ca from chiral nucleon-nucleon interactions

We combine the coupled-cluster method and the Lorentz integral transform for the computation of inelastic reactions into the continuum. We show that the bound-state-like equation characterizing the Lorentz integral transform method can be reformulated based on extensions of the coupled-cluster equation-of-motion method, and we discuss strategies for viable numerical solutions. Starting from a chiral nucleon-nucleon interaction at next-to-next-to-next-to-leading order, we compute the giant dipole resonances of 4 He, 16,22 O, and 40 Ca, truncating the coupled-cluster equation-of-motion method at the two-particle–two-hole excitation level. Within this scheme, we find a low-lying E1 strength in the neutron-rich 22 O nucleus, which compares fairly well with data from Leistenschneider et al. [Phys. Rev. Lett. 86, 5442 (2001)]. We also compute the electric dipole polarizability in 40 Ca. Deficiencies of the employed Hamiltonian lead to overbinding, too-small charge radii, and a too-small electric dipole polarizability in 40 Ca.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Dipole-Phonon Quantum Logic with Trapped Polar Molecular Ions

The interaction between the electric dipole moment of a trapped molecular ion and the phonon modes of the confined Coulomb crystal couples the orientation of the molecule to its motion. We consider the practical feasibility of harnessing this interaction to initialize, process, and read out quantum information encoded in molecular ion qubits without ever optically illuminating the molecules. We present two schemes wherein a molecular ion can be entangled with a cotrapped atomic ion qubit, providing, among other things, a means for molecular state preparation and measurement. Here, we also show that virtual phonon exchange can significantly boost the range of the intermolecular dipole-dipole interaction, allowing strong coupling between widely separated molecular ion qubits.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗