Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “DIPOLES”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,765 records · Page 98
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

In situ measurement of fixed charge evolution at silicon surfaces during atomic layer deposition

Interfacial fixed charge or interfacial dipoles are present at many semiconductor-dielectric interfaces and have important effects upon device behavior, yet the chemical origins of these electrostatic phenomena are not fully understood. We report the measurement of changes in Si channel conduction in situ during atomic layer deposition (ALD) of aluminum oxide using trimethylaluminum and water to probe changes in surface electrostatics. Current-voltage data were acquired continually before, during, and after the self-limiting chemical reactions that result in film growth. Our measurements indicated an increase in conductance on p-type samples with p{sup +} ohmic contacts and a decrease in conductance on analogous n-type samples. Further, p{sup +} contacted samples with n-type channels exhibited an increase in measured current and n{sup +} contacted p-type samples exhibited a decrease in current under applied voltage. Device physics simulations, where a fixed surface charge was parameterized on the channel surface, connect the surface charge to changes in current-voltage behavior. The simulations and analogous analytical relationships for near-surface conductance were used to explain the experimental results. Specifically, the changes in current-voltage behavior can be attributed to the formation of a fixed negative charge or the modification of a surface dipole upon chemisorption of trimethylaluminum. These measurements allow for the observation of fixed charge or dipole formation during ALD and provide further insight into the electrostatic behavior at semiconductor-dielectric interfaces during film nucleation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Partial secular Bloch-Redfield master equation for incoherent excitation of multilevel quantum systems

We present an efficient theoretical method for calculating the time evolution of the density matrix of a multilevel quantum system weakly interacting with incoherent light. The method combines the Bloch-Redfield theory with a partial secular approximation for one-photon coherences, resulting in a master equation that explicitly exposes the reliance on transition rates and the angles between transition dipole moments in the energy basis. The partial secular Bloch-Redfield master equation allows an unambiguous distinction between the regimes of quantum coherent vs. incoherent energy transfer under incoherent light illumination. The fully incoherent regime is characterized by orthogonal transition dipole moments in the energy basis, leading to a dynamical evolution governed by a coherence-free Pauli-type master equation. The coherent regime requires non-orthogonal transition dipole moments in the energy basis and leads to the generation of noise-induced quantum coherences and population-to-coherence couplings. As a first application, we consider the dynamics of excited state coherences arising under incoherent light excitation from a single ground state and observe population-to-coherence transfer and the formation of non-equilibrium quasisteady states in the regime of small excited state splitting. Analytical expressions derived earlier for the V-type system [T. V. Tscherbul and P. Brumer, Phys. Rev. Lett. 113, 113601 (2014)] are found to provide a nearly quantitative description of multilevel excited-state populations and coherences in both the small- and large-molecule limits.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Probing short-lived fluctuations in hadrons and nuclei

We develop a picture of dipole-nucleus (namely dilute-dense) and dipole-dipole (dilute-dilute) scattering in the high-energy regime based on the analysis of the fluctuations in the quantum evolution. We emphasize the difference in the nature of the fluctuations probed in these two processes respectively, which, interestingly enough, leads to observable differences in the scattering amplitude profiles.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

A new Skyrme energy density functional for a better description of spin-isospin resonances

A correct determination of the isospin and spin-isospin properties of the nuclear effective interaction should lead to an accurate description of the Gamow-Teller resonance (GT), the Spin Dipole Resonance (SDR), the Giant Dipole Resonance (GDR) or the Antianalog Giant Dipole Resonance (AGDR), among others. A new Skyrme energy density functional named SAMi is introduced with the aim of going a step forward in setting the bases for a more precise description of spin-isospin resonances [1, 2]. In addition, we will discuss some new features of our analysis on the AGDR in {sup 208}Pb [3] as compared with available experimental data on this resonance [4, 5, 6], and on the GDR [7]. Such study, guided by a simple yet physical pocket formula, has been developed by employing the so called SAMi-J family of systematically varied interactions. This set of interactions is compatible with experimental data for values of the symmetry energy at saturation J and slope parameter L falling in the ranges 31−33 MeV and 75−95 MeV, respectively.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

An efficient and stable hybrid extended Lagrangian/self-consistent field scheme for solving classical mutual induction

We have adapted a hybrid extended Lagrangian self-consistent field (EL/SCF) approach, developed for time reversible Born Oppenheimer molecular dynamics for quantum electronic degrees of freedom, to the problem of classical polarization. In this context, the initial guess for the mutual induction calculation is treated by auxiliary induced dipole variables evolved via a time-reversible velocity Verlet scheme. However, we find numerical instability, which is manifested as an accumulation in the auxiliary velocity variables, that in turn results in an unacceptable increase in the number of SCF cycles to meet even loose convergence tolerances for the real induced dipoles over the course of a 1 ns trajectory of the AMOEBA14 water model. By diagnosing the numerical instability as a problem of resonances that corrupt the dynamics, we introduce a simple thermostating scheme, illustrated using Berendsen weak coupling and Nose-Hoover chain thermostats, applied to the auxiliary dipole velocities. We find that the inertial EL/SCF (iEL/SCF) method provides superior energy conservation with less stringent convergence thresholds and a correspondingly small number of SCF cycles, to reproduce all properties of the polarization model in the NVT and NVE ensembles accurately. Our iEL/SCF approach is a clear improvement over standard SCF approaches to classical mutual induction calculations and would be worth investigating for application to ab initio molecular dynamics as well.

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

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)

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 a 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}.

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

Electron affinity of cubic boron nitride terminated with vanadium oxide

A thermally stable negative electron affinity (NEA) for a cubic boron nitride (c-BN) surface with vanadium-oxide-termination is achieved, and its electronic structure was analyzed with in-situ photoelectron spectroscopy. The c-BN films were prepared by electron cyclotron resonance plasma-enhanced chemical vapor deposition employing BF{sub 3} and N{sub 2} as precursors. Vanadium layers of ∼0.1 and 0.5 nm thickness were deposited on the c-BN surface in an electron beam deposition system. Oxidation of the metal layer was achieved by an oxygen plasma treatment. After 650 °C thermal annealing, the vanadium oxide on the c-BN surface was determined to be VO{sub 2}, and the surfaces were found to be thermally stable, exhibiting an NEA. In comparison, the oxygen-terminated c-BN surface, where B{sub 2}O{sub 3} was detected, showed a positive electron affinity of ∼1.2 eV. The B{sub 2}O{sub 3} evidently acts as a negatively charged layer introducing a surface dipole directed into the c-BN. Through the interaction of VO{sub 2} with the B{sub 2}O{sub 3} layer, a B-O-V layer structure would contribute a dipole between the O and V layers with the positive side facing vacuum. The lower enthalpy of formation for B{sub 2}O{sub 3} is favorable for the formation of the B-O-V layer structure, which provides a thermally stable surface dipole and an NEA surface.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Polarization effects on the electric properties of urea and thiourea molecules in solid phase

We present theoretical results for the dipole moment, linear polarizability, and first hyperpolarizability of the urea and thiourea molecules in solid phase. The in-crystal electric properties were determined by applying a supermolecule approach in combination with an iterative electrostatic scheme, in which the surrounding molecules are represented by point charges. It is found for both urea and thiourea molecules that the influence of the polarization effects is mild for the linear polarizability, but it is marked for the dipole moment and first hyperpolarizability. The replacement of oxygen atoms by sulfur atoms increases, in general, the electric responses. Our second-order Møller–Plesset perturbation theory based iterative scheme predicts for the in-crystal dipole moment of urea and thiourea the values of 7.54 and 9.19 D which are, respectively, increased by 61% and 58%, in comparison with the corresponding isolated values. The result for urea is in agreement with the available experimental result of 6.56 D. In addition, we present an estimate of macroscopic quantities considering explicit unit cells of urea and thiourea crystals including environment polarization effects. These supermolecule calculations take into account partially the exchange and dispersion effects. The results illustrate the role played by the electrostatic interactions on the static second-order nonlinear susceptibility of the urea crystal.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Influence of intrinsic decoherence on tripartite entanglement and bipartite fidelity of polar molecules in pendular states

An array of ultracold polar molecules trapped in an external electric field is regarded as a promising carrier of quantum information. Under the action of this field, molecules are compelled to undergo pendular oscillations by the Stark effect. Particular attention has been paid to the influence of intrinsic decoherence on the model of linear polar molecular pendular states, thereby we evaluate the tripartite entanglement with negativity, as well as fidelity of bipartite quantum systems for input and output signals using electric dipole moments of polar molecules as qubits. According to this study, we consider three typical initial states for both systems, respectively, and investigate the temporal evolution with variable values of the external field intensity, the intrinsic decoherence factor, and the dipole-dipole interaction. Thus, we demonstrate the sound selection of these three main parameters to obtain the best entanglement degree and fidelity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Orientation dependant charge transfer at fullerene/Zn-phthalocyanine (C60/ZnPc) interface: Implications for energy level alignment and photovoltaic properties

Recently, experimental results have shown that photovoltaic properties of Fullerene (C60)/Phthalocyanine based devices improve considerably as molecular orientation is changed from edge-on to face-on. In this work, we have studied the impact of molecular orientation on C60/ZnPc interfacial properties, particularly focusing on experimentally observed face-on and edge-on configuration, using density functional theory based simulations. The results show that the interfacial electronic properties are strongly anisotropic: direction of charge transfer and interface dipole fluctuates as molecular orientation is switched. As a result of orientation dependant interface dipole, difference between acceptor LUMO and donor HOMO increases as the orientation is changed from edge-on to face-on, suggesting a consequent increase in open circuit voltage (V{sub OC}). Moreover, adsorption and electronic properties indicate that the interfacial interactions are much stronger in the face-on configuration which should further facilitate the charge-separation process. These findings elucidate the energy level alignment at C60/ZnPc interface and help to identify interface dipole as the origin of the orientation dependence of V{sub OC}.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Effect of atomic layer deposition temperature on current conduction in Al{sub 2}O{sub 3} films formed using H{sub 2}O oxidant

To develop high-performance, high-reliability gate insulation and surface passivation technologies for wide-bandgap semiconductor devices, the effect of atomic layer deposition (ALD) temperature on current conduction in Al{sub 2}O{sub 3} films is investigated based on the recently proposed space-charge-controlled field emission model. Leakage current measurement shows that Al{sub 2}O{sub 3} metal-insulator-semiconductor capacitors formed on the Si substrates underperform thermally grown SiO{sub 2} capacitors at the same average field. However, using equivalent oxide field as a more practical measure, the Al{sub 2}O{sub 3} capacitors are found to outperform the SiO{sub 2} capacitors in the cases where the capacitors are negatively biased and the gate material is adequately selected to reduce virtual dipoles at the gate/Al{sub 2}O{sub 3} interface. The Al{sub 2}O{sub 3} electron affinity increases with the increasing ALD temperature, but the gate-side virtual dipoles are not affected. Therefore, the leakage current of negatively biased Al{sub 2}O{sub 3} capacitors is approximately independent of the ALD temperature because of the compensation of the opposite effects of increased electron affinity and permittivity in Al{sub 2}O{sub 3}. By contrast, the substrate-side sheet of charge increases with increasing ALD temperature above 210 °C and hence enhances the current of positively biased Al{sub 2}O{sub 3} capacitors more significantly at high temperatures. Additionally, an anomalous oscillatory shift of the current-voltage characteristics with ALD temperature was observed in positively biased capacitors formed by low-temperature (≤210 °C) ALD. This shift is caused by dipoles at the Al{sub 2}O{sub 3}/underlying SiO{sub 2} interface. Although they have a minimal positive-bias leakage current, the low-temperature-grown Al{sub 2}O{sub 3} films cause the so-called blisters problem when heated above 400 °C. Therefore, because of the absence of blistering, a 450 °C ALD process is presently the most promising technology for growing high-reliability Al{sub 2}O{sub 3} films.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

BULK FLOW OF HALOS IN {Lambda}CDM SIMULATION

Analysis of the Pangu N-body simulation validates that the bulk flow of halos follows a Maxwellian distribution with variance that is consistent with the prediction of the linear theory of structure formation. We propose that the consistency between the observed bulk velocity and theories should be examined at the effective scale of the radius of a spherical top-hat window function yielding the same smoothed velocity variance in linear theory as the sample window function does. We compared some recently estimated bulk flows from observational samples with the prediction of the {Lambda}CDM model we used; some results deviate from expectation at a level of {approx}3{sigma}, but the discrepancy is not as severe as previously claimed. We show that bulk flow is only weakly correlated with the dipole of the internal mass distribution, that the alignment angle between the mass dipole and the bulk flow has a broad distribution peaked at {approx}30 Degree-Sign -50 Degree-Sign , and also that the bulk flow shows little dependence on the mass of the halos used in the estimation. In a simulation of box size 1 h {sup -1} Gpc, for a cell of radius 100 h {sup -1} Mpc the maximal bulk velocity is >500 km s{sup -1}; dipoles of the environmental mass outside the cell are not tightly aligned with the bulk flow, but are rather located randomly around it with separation angles {approx}20 Degree-Sign -40 Degree-Sign . In the fastest cell there is a slightly smaller number of low-mass halos; however, halos inside are clustered more strongly at scales {approx}> 20 h {sup -1} Mpc, which might be a significant feature since the correlation between bulk flow and halo clustering actually increases in significance beyond such scales.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

SOLAR MAGNETIC ACTIVITY CYCLES, CORONAL POTENTIAL FIELD MODELS AND ERUPTION RATES

We study the evolution of the observed photospheric magnetic field and the modeled global coronal magnetic field during the past 3 1/2 solar activity cycles observed since the mid-1970s. We use synoptic magnetograms and extrapolated potential-field models based on longitudinal full-disk photospheric magnetograms from the National Solar Observatory's three magnetographs at Kitt Peak, the Synoptic Optical Long-term Investigations of the Sun vector spectro-magnetograph, the spectro-magnetograph and the 512-channel magnetograph instruments, and from Stanford University's Wilcox Solar Observatory. The associated multipole field components are used to study the dominant length scales and symmetries of the coronal field. Polar field changes are found to be well correlated with active fields over most of the period studied, except between 2003 and 2006 when the active fields did not produce significant polar field changes. Of the axisymmetric multipoles, only the dipole and octupole follow the poles whereas the higher orders follow the activity cycle. All non-axisymmetric multipole strengths are well correlated with the activity cycle. The tilt of the solar dipole is therefore almost entirely due to active-region fields. The axial dipole and octupole are the largest contributors to the global field except while the polar fields are reversing. This influence of the polar fields extends to modulating eruption rates. According to the Computer Aided CME Tracking, Solar Eruptive Event Detection System, and Nobeyama radioheliograph prominence eruption catalogs, the rate of solar eruptions is found to be systematically higher for active years between 2003 and 2012 than for those between 1997 and 2002. This behavior appears to be connected with the weakness of the late-cycle 23 polar fields as suggested by Luhmann. We see evidence that the process of cycle 24 field reversal is well advanced at both poles.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Computational prediction of the spectroscopic parameters of methanediol, an elusive molecule for interstellar detection

The molecular structure of methanediol has been investigated by means of quantum chemical calculations. Two conformers, corresponding to C{sub 2} and C {sub s} symmetries, respectively, were considered. The C{sub 2} conformer is found to lie about 1.7 (at 298 K) or 2.3 (at 0 K) kcal mol{sup –1} below the C {sub s} conformer. Predictions for their rotational constants, vibrational frequencies, IR intensities, and dipole moments have been provided. The lowest-lying isomer has a very low dipole moment, around 0.03 D, whereas the C {sub s} conformer has a relatively high dipole moment, namely, 2.7 D. The barrier for the C {sub s} →C{sub 2} process is predicted to be around 0.7-1 kcal mol{sup –1}. Based on the energetic results the proportion of the C{sub s} conformer is likely to be negligible under low temperature conditions, such as in the interstellar medium. Therefore, it is predicted that detection by radioastronomy of methanediol would be rather unlikely.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2014

Simulations of emerging magnetic flux. II. The formation of unstable coronal flux ropes and the initiation of coronal mass ejections

We present results from three-dimensional magnetohydrodynamic simulations of the emergence of a twisted convection zone flux tube into a pre-existing coronal dipole field. As in previous simulations, following the partial emergence of the sub-surface flux into the corona, a combination of vortical motions and internal magnetic reconnection forms a coronal flux rope. Then, in the simulations presented here, external reconnection between the emerging field and the pre-existing dipole coronal field allows further expansion of the coronal flux rope into the corona. After sufficient expansion, internal reconnection occurs beneath the coronal flux rope axis, and the flux rope erupts up to the top boundary of the simulation domain (∼36 Mm above the surface). We find that the presence of a pre-existing field, orientated in a direction to facilitate reconnection with the emerging field, is vital to the fast rise of the coronal flux rope. The simulations shown in this paper are able to self-consistently create many of the surface and coronal signatures used by coronal mass ejection (CME) models. These signatures include surface shearing and rotational motions, quadrupolar geometry above the surface, central sheared arcades reconnecting with oppositely orientated overlying dipole fields, the formation of coronal flux ropes underlying potential coronal field, and internal reconnection which resembles the classical flare reconnection scenario. This suggests that proposed mechanisms for the initiation of a CME, such as 'magnetic breakout', are operating during the emergence of new active regions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Effects of the scatter in sunspot group tilt angles on the large-scale magnetic field at the solar surface

The tilt angles of sunspot groups represent the poloidal field source in Babcock-Leighton-type models of the solar dynamo and are crucial for the build-up and reversals of the polar fields in surface flux transport (SFT) simulations. The evolution of the polar field is a consequence of Hale's polarity rules, together with the tilt angle distribution which has a systematic component (Joy's law) and a random component (tilt-angle scatter). We determine the scatter using the observed tilt angle data and study the effects of this scatter on the evolution of the solar surface field using SFT simulations with flux input based upon the recorded sunspot groups. The tilt angle scatter is described in our simulations by a random component according to the observed distributions for different ranges of sunspot group size (total umbral area). By performing simulations with a number of different realizations of the scatter we study the effect of the tilt angle scatter on the global magnetic field, especially on the evolution of the axial dipole moment. The average axial dipole moment at the end of cycle 17 (a medium-amplitude cycle) from our simulations was 2.73 G. The tilt angle scatter leads to an uncertainty of 0.78 G (standard deviation). We also considered cycle 14 (a weak cycle) and cycle 19 (a strong cycle) and show that the standard deviation of the axial dipole moment is similar for all three cycles. The uncertainty mainly results from the big sunspot groups which emerge near the equator. In the framework of Babcock-Leighton dynamo models, the tilt angle scatter therefore constitutes a significant random factor in the cycle-to-cycle amplitude variability, which strongly limits the predictability of solar activity.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

THE RECENT REJUVENATION OF THE SUN’S LARGE-SCALE MAGNETIC FIELD: A CLUE FOR UNDERSTANDING PAST AND FUTURE SUNSPOT CYCLES

The quiet nature of sunspot cycle 24 was disrupted during the second half of 2014 when the Sun’s large-scale field underwent a sudden rejuvenation: the solar mean field reached its highest value since 1991, the interplanetary field strength doubled, and galactic cosmic rays showed their strongest 27-day modulation since neutron-monitor observations began in 1957; in the outer corona, the large increase of field strength was reflected by unprecedentedly large numbers of coronal loops collapsing inward along the heliospheric current sheet. Here, we show that this rejuvenation was not caused by a significant increase in the level of solar activity as measured by the smoothed sunspot number and CME rate, but instead was caused by the systematic emergence of flux in active regions whose longitudinal distribution greatly increased the Sun’s dipole moment. A similar post-maximum increase in the dipole moment occurred during each of the previous three sunspot cycles, and marked the start of the declining phase of each cycle. We note that the north–south component of this peak dipole moment provides an early indicator of the amplitude of the next cycle, and conclude that the amplitude of cycle 25 may be comparable to that of cycle 24, and well above the amplitudes obtained during the Maunder Minimum.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

North-South non-Gaussian asymmetry in Planck CMB maps

We report the results of a statistical analysis performed with the four foreground-cleaned Planck maps by means of a suitably defined local-variance estimator. Our analysis shows a clear dipolar structure in Planck's variance map pointing in the direction (l,b) ≅ (220°,-32°), thus consistent with the North-South asymmetry phenomenon. Surprisingly, and contrary to previous findings, removing the CMB quadrupole and octopole makes the asymmetry stronger. Our results show a maximal statistical significance, of 98.1% CL, in the scales ranging from ℓ=4 to ℓ=500. Additionally, through exhaustive analyses of the four foreground-cleaned and individual frequency Planck maps, we find unlikely that residual foregrounds could be causing this dipole variance asymmetry. Moreover, we find that the dipole gets lower amplitudes for larger masks, evidencing that most of the contribution to the variance dipole comes from a region near the galactic plane. Finally, our results are robust against different foreground cleaning procedures, different Planck masks, pixelization parameters, and the addition of inhomogeneous real noise.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗