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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Electrostatic point charge fitting as an inverse problem: Revealing the underlying ill-conditioning

Atom-centered point charge (PC) model of the molecular electrostatics—a major workhorse of the atomistic biomolecular simulations—is usually parameterized by least-squares (LS) fitting of the point charge values to a reference electrostatic potential, a procedure that suffers from numerical instabilities due to the ill-conditioned nature of the LS problem. To reveal the origins of this ill-conditioning, we start with a general treatment of the point charge fitting problem as an inverse problem and construct an analytical model with the point charges spherically arranged according to Lebedev quadrature which is naturally suited for the inverse electrostatic problem. This analytical model is contrasted to the atom-centered point-charge model that can be viewed as an irregular quadrature poorly suited for the problem. This analysis shows that the numerical problems of the point charge fitting are due to the decay of the curvatures corresponding to the eigenvectors of LS sum Hessian matrix. In part, this ill-conditioning is intrinsic to the problem and is related to decreasing electrostatic contribution of the higher multipole moments, that are, in the case of Lebedev grid model, directly associated with the Hessian eigenvectors. For the atom-centered model, this association breaks down beyond the first few eigenvectors related to the high-curvature monopole and dipole terms; this leads to even wider spread-out of the Hessian curvature values. Using these insights, it is possible to alleviate the ill-conditioning of the LS point-charge fitting without introducing external restraints and/or constraints. Also, as the analytical Lebedev grid PC model proposed here can reproduce multipole moments up to a given rank, it may provide a promising alternative to including explicit multipole terms in a force field.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Ultrafast all-optical diffraction switching using semiconductor metasurfaces

Ultrafast all-optical switching using Mie resonant metasurfaces requires both on-demand tunability of the wavefront of the light and ultrafast time response. However, devising a switching mechanism that has a high contrast between its “on” and “off” states without compromising speed is challenging. Here, we report the design of a tunable Mie resonant metasurface that achieves this behavior. Our approach utilizes a diffractive array of semiconductor resonators that support both dipolar and quadrupolar Mie resonances. By balancing the strengths of the dipole and quadrupole resonances, we can suppress radiation into the first diffraction order, thus creating a clearly delineated “off”-state at the operating wavelength. Then, we use optical injection of free- carriers to spectrally shift the multipoles and rebalance the multipole strengths, thereby enabling radiation into the diffraction order—all on an ultrafast timescale. We demonstrate ultrafast off-to-on switching with I on /I off ≈ 5 modulation of the diffracted intensity and ultrafast on-to-off switching with Ion/Ioff ≈ 9 modulation. Furthermore, both switches exhibit a fast τ tr ≈ 2.7 ps relaxation time at 215 μJ cm -2 pump fluence. Further, we show that for higher fluences, the temporal response of the metasurface is governed by thermo-optic effects. This combination of multipole engineering with lattice diffraction opens design pathways for tunable metasurface-based integrated devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

THE ATACAMA COSMOLOGY TELESCOPE: CALIBRATION WITH THE WILKINSON MICROWAVE ANISOTROPY PROBE USING CROSS-CORRELATIONS

We present a new calibration method based on cross-correlations with the Wilkinson Microwave Anisotropy Probe (WMAP) and apply it to data from the Atacama Cosmology Telescope (ACT). ACT's observing strategy and map-making procedure allows an unbiased reconstruction of the modes in the maps over a wide range of multipoles. By directly matching the ACT maps to WMAP observations in the multipole range of 400 < l < 1000, we determine the absolute calibration with an uncertainty of 2% in temperature. The precise measurement of the calibration error directly impacts the uncertainties in the cosmological parameters estimated from the ACT power spectra. We also present a combined map based on ACT and WMAP data that has a high signal-to-noise ratio over a wide range of multipoles.

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

Magnetar giant flares in multipolar magnetic fields. I. Fully and partially open eruptions of flux ropes

We propose a catastrophic eruption model for the enormous energy release of magnetars during giant flares, in which a toroidal and helically twisted flux rope is embedded within a force-free magnetosphere. The flux rope stays in stable equilibrium states initially and evolves quasi-statically. Upon the loss of equilibrium, the flux rope cannot sustain the stable equilibrium states and erupts catastrophically. During the process, the magnetic energy stored in the magnetosphere is rapidly released as the result of destabilization of global magnetic topology. The magnetospheric energy that could be accumulated is of vital importance for the outbursts of magnetars. We carefully establish the fully open fields and partially open fields for various boundary conditions at the magnetar surface and study the relevant energy thresholds. By investigating the magnetic energy accumulated at the critical catastrophic point, we find that it is possible to drive fully open eruptions for dipole-dominated background fields. Nevertheless, it is hard to generate fully open magnetic eruptions for multipolar background fields. Given the observational importance of the multipolar magnetic fields in the vicinity of the magnetar surface, it would be worthwhile to explore the possibility of the alternative eruption approach in multipolar background fields. Fortunately, we find that flux ropes may give rise to partially open eruptions in the multipolar fields, which involve only partial opening of background fields. The energy release fractions are greater for cases with central-arcaded multipoles than those with central-caved multipoles that emerged in background fields. Eruptions would fail only when the centrally caved multipoles become extremely strong.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Measurements of sub-degree B-mode polarization in the cosmic microwave background from 100 square degrees of SPTPOL data

We present a measurement of the B-mode polarization power spectrum (the BB spectrum) from 100 deg{sup 2} of sky observed with SPTpol, a polarization-sensitive receiver currently installed on the South Pole Telescope. The observations used in this work were taken during 2012 and early 2013 and include data in spectral bands centered at 95 and 150 GHz. We report the BB spectrum in five bins in multipole space, spanning the range 300⩽ℓ⩽2300, and for three spectral combinations: 95 GHz × 95 GHz, 95 GHz × 150 GHz, and 150 GHz × 150 GHz. We subtract small (<0.5σ in units of statistical uncertainty) biases from these spectra and account for the uncertainty in those biases. The resulting power spectra are inconsistent with zero power but consistent with predictions for the BB spectrum arising from the gravitational lensing of E-mode polarization. If we assume no other source of BB power besides lensed B modes, we determine a preference for lensed B modes of 4.9σ. After marginalizing over tensor power and foregrounds, namely, polarized emission from galactic dust and extragalactic sources, this significance is 4.3σ. Fitting for a single parameter, A{sub lens}, that multiplies the predicted lensed B-mode spectrum, and marginalizing over tensor power and foregrounds, we find A{sub lens}=1.08±0.26, indicating that our measured spectra are consistent with the signal expected from gravitational lensing. The data presented here provide the best measurement to date of the B-mode power spectrum on these angular scales.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

Symmetry of the CMB sky as a new test of its statistical isotropy. Non cosmological octupole?

In this article we propose a novel test for statistical anisotropy of the CMB ΔT( n-circumflex = (θ,φ)). The test is based on the fact, that the Galactic foregrounds have a remarkably strong symmetry with respect to their antipodal points with respect to the Galactic plane, while the cosmological signal should not be symmetric or asymmetric under these transitions. We have applied the test for the octupole component of the WMAP ILC 7 map, by looking at a{sub 3,1} and a{sub 3,3}, and their ratio to a{sub 3,2} both for real and imaginary values. We find abnormal symmetry of the octupole component at the level of 0.58%, compared to Monte Carlo simulations. By using the analysis of the phases of the octupole we found remarkably strong cross-correlations between the phases of the kinematic dipole and the ILC 7 octupole, in full agreement with previous results. We further test the multipole range 2 < l < 100, by investigating the ratio between the l+m = even and l+m = odd parts of power spectra. We compare the results to simulations of a Gaussian random sky, and find significant departure from the statistically isotropic and homogeneous case, for a very broad range of multipoles. We found that for the most prominent peaks of our estimator, the phases of the corresponding harmonics are coherent with phases of the octupole. We believe, our test would be very useful for detections of various types of residuals of the foreground and systematic effects at a very broad range of multipoles 2 ≤ l ≤ 1500−3000 for the forthcoming PLANCK CMB map, before any conclusions about primordial non-Gaussianity and statistical anisotropy of the CMB.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

Measuring our peculiar velocity by ''pre-deboosting'' the CMB

It was recently shown that our peculiar velocity β with respect to the CMB induces mixing among multipoles and off-diagonal correlations at all scales which can be used as a measurement of β, which is independent of the standard measurement using the CMB temperature dipole. The proposed techniques rely however on a perturbative expansion which breaks down for l∼>1/β ≈ 800. Here we propose a technique which consists of deboosting the CMB temperature in the time-ordered data and show that it extends the validity of the perturbation analysis multipoles up to l ∼ 10000. We also obtain accurate fitting functions for the mixing between multipoles valid in a full non-linear treatment. Finally we forecast the achievable precision with which these correlations can be measured in a number of current and future CMB missions. We show that Planck could measure the velocity with a precision of around 60 km/s, ACTPol in 4 years around 40 km/s, while proposed future experiments could further shrink this error bar by over a factor of around 2.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Testing the dipole modulation model in CMBR

The hemispherical power asymmetry, observed in the CMBR data, has generally been interpreted in terms of the dipole modulation model for the temperature fluctuations. Here we point out that this model leads to several predictions, which can be directly tested in the current data. We suggest tests of the hemispherical power asymmetry both in real and multipole space. We find a significant signal of the dipole modulation model in WMAP and PLANCK data with our tests. The dipole amplitude and direction also agrees, within errors, with earlier results based on hemispherical analysis in multipole space. We also find evidence that the effective dipole modulation amplitude increases with the multipole l in the range l = 2−64.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Inflationary power asymmetry from primordial domain walls

We study the asymmetric primordial fluctuations in a model of inflation in which translational invariance is broken by a domain wall. We calculate the corrections to the power spectrum of curvature perturbations; they are anisotropic and contain dipole, quadrupole, and higher multipoles with non-trivial scale-dependent amplitudes. Inspired by observations of these multipole asymmetries in terms of two-point correlations and variance in real space, we demonstrate that this model can explain the observed anomalous power asymmetry of the cosmic microwave background (CMB) sky, including its characteristic feature that the dipole dominates over higher multipoles. We test the viability of the model and place approximate constraints on its parameters by using observational values of dipole, quadrupole, and octopole amplitudes of the asymmetry measured by a local-variance estimator. We find that a configuration of the model in which the CMB sphere does not intersect the domain wall during inflation provides a good fit to the data. We further derive analytic expressions for the corrections to the CMB temperature covariance matrix, or angular power spectra, which can be used in future statistical analysis of the model in spherical harmonic space.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Disconnected covariance of 2-point functions in large-scale structure

Optimal analyses using the 2-point functions of large-scale structure probes require accurate covariance matrices. A covariance matrix of the 2-point function comprises the disconnected part and the connected part. While the connected covariance only becomes important on small scales, the disconnected covariance is dominant on large scales, where the survey window has a significant impact. In this work, we develop an analytical method to compute the disconnected covariance, accounting for the window effect. Derived under the flat-sky approximation, our formalism is applicable to wide surveys by swapping in the curved-sky window functions. Our method works for both the power spectrum and the correlation function, and applies to the covariances of various probes including the multipoles and the wedges of 3D clustering, the angular and the projected statistics of clustering and shear, as well as the cross covariances between different probes. We verify the analytic covariance against the sample covariance from the galaxy mock simulations in two test cases: (1) the power spectrum multipole covariance, and (2) the joint covariance of the projected correlation function and the correlation function multipoles. Our method achieve good agreement with the mocks, while at a negligible computational cost. Unlike mocks, our analytic covariance is free of sampling noise, which often leads to numerical problems and the need to inflate the errors. In addition, our method can use the best-fit power spectrum as input, in contrast to the standard procedure of using a fiducial model that may deviate significantly from the truth. We also show that a naive diagonal power spectrum covariance underestimates the signal-to-noise ratio compared to our analytic covariance. The code that accompanies this paper is available at https://github.com/eelregit/covdisc.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

Calculation of supercritical Dirac resonance parameters for heavy-ion systems from a coupled-differential-equation approach

Previous work [E. Ackad and M. Horbatsch, Phys. Rev. A 78, 062711 (2008)] on supercritical Dirac resonance parameters from extrapolated analytic continuation, obtained with a Fourier grid method, is generalized by numerically solving the coupled Dirac radial equations to a high precision. The equations, which contain the multipole decomposition of the two-center potential, are augmented by a complex absorbing potential and truncated at various orders in the partial wave expansion to demonstrate convergence of the resonance parameters in the limit of vanishing absorber. The convergence of the partial-wave spinor and of the multipole potential expansions is demonstrated in the supercritical regime. The comparison of critical distances with literature values shows that the work provides benchmark results for future two-center calculations without multipole expansion.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Magnetic ground state of Sr 2 IrO 4 and implications for second-harmonic generation

The currently accepted magnetic ground state of Sr 2 IrO 4 (the -++- state) preserves inversion symmetry. This is at odds, though, with recent experiments that indicate a magnetoelectric ground state, leading to the speculation that orbital currents or more exotic magnetic multipoles might exist in this material. In this paper, we analyze various magnetic configurations and demonstrate that two of them, the magnetoelectric -+-+ state and the nonmagnetoelectric ++++ state, can explain these recent second-harmonic generation (SHG) experiments, obviating the need to invoke orbital currents. The SHG-probed magnetic order parameter has the symmetry of a parity-breaking multipole in the -+-+ state and of a parity-preserving multipole in the ++++ state. We speculate that either might have been created by the laser pump used in the experiments. An alternative is that the observed magnetic SHG signal is a surface effect. Finally, we suggest experiments that could be performed to test these various possibilities and also address the important issue of the suppression of the RXS intensity at the L 2 edge.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Full radiator-perturber interaction in computer simulations of hydrogenic spectral line broadening by plasmas

Spectral line broadening by plasmas can be computed by solving the equation of motion for the dipole of the radiating system perturbed by a fluctuating potential obtained from computer simulations. Such calculations have relied on the multipole expansion of the radiator-plasma interaction often keeping only the dipole term. With increasing density, however, higher multipoles as well as plasma perturbers overlapping the bound electron wave functions are expected to become important. For hydrogenic systems, the atomic matrix elements of the full Coulomb and screened Coulomb interactions are given by analytical formulas. Using these results, a computer simulation approach that accounts for the full radiator-plasma interaction is developed. One benefit is the removal of inherent strong collision divergences in the multipole expansion approximation. Furthermore, it yields the plasma polarization shift produced by perturbers penetrating the wave function of the radiator bound electrons. Here, the model was applied to hydrogenic argon Ly-α , Ly- β , and Ly-$\gamma$ spectral lines in a dense argon plasma at free electron densities of 10 24 or 10 25 cm ⁻3 and temperature of $800$ $eV$ relevant to plasma diagnostic techniques for inertial confinement fusion implosions.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Chiral-Symmetric Higher-Order Topological Phases of Matter

Herein, we introduce novel higher-order topological phases of matter in chiral-symmetric systems (class AIII of the tenfold classification), most of which would be misidentified as trivial by current theories. These phases are protected by “multipole chiral numbers,” bulk integer topological invariants that in 2D and 3D are built from sublattice multipole moment operators, as defined herein. The integer value of a multipole chiral number indicates how many degenerate zero-energy states localize at each corner of a system. These higher-order topological phases of matter are generally boundary-obstructed and robust in the presence of chiral-symmetry-preserving disorder.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Quantum crystallographic charge density of urea

Standard X-ray crystallography methods use free-atom models to calculate mean unit-cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models. To address this limitation, a charge density model of crystalline urea was calculated using high-level quantum theory and was refined against publicly available ultra-high-resolution experimental Bragg data, including the effects of atomic displacement parameters. The resulting quantum crystallographic model was compared with models obtained using spherical atom or multipole methods. Despite using only the same number of free parameters as the spherical atom model, the agreement of the quantum model with the data is comparable to the multipole model. The static, theoretical crystalline charge density of the quantum model is distinct from the multipole model, indicating the quantum model provides substantially new information. Hydrogen thermal ellipsoids in the quantum model were very similar to those obtained using neutron crystallography, indicating that quantum crystallography can increase the accuracy of the X-ray crystallographic atomic displacement parameters. Lastly, the results demonstrate the feasibility and benefits of integrating fully periodic quantum charge density calculations into ultra-high-resolution X-ray crystallographic model building and refinement.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Modelling Curvilinear Beamline Effects on Beam- and Spin-Dynamics in the Fermilab Muon g-2 Storage Ring.

A model of the Fermilab Muon g-2 Experiment storage ring is developed with the BMAD simulation library for beam- and spin-dynamics studies. Particular focus is given to the electrostatic quadrupoles, the plates of which follow the curvature of the particle design trajectory of the magnetically uniform storage ring. To model these, standard electric multipoles and a novel method based on cylindrical harmonics are investigated and found to accurately match the electric field maps produced for the bulk and fringe regions of the curved quadrupoles respectively, despite these methods being specifically for straight beamlines. The toroidal multipole description is then developed, to include curvature and longitudinal field variations (to model the fringe field regions). Various combinations of the different descriptions (including use of the field maps) are used for the bulk and fringe fields of the quadrupoles, and the toroidal multipoles are found to provide the best agreement with the measured tunes of the storage ring. Two integrators are also developed, based on the method of Wu, Forest and Robin. The first of these describes motion in a uniform magnetic dipole field with arbitrary electric field, and produces results comparable to those of the adaptive-step fourth-order Runge–Kutta integrator implemented in BMAD, suitable for tracking over thousands of turns. The second is a generalisation of the first to arbitrary magnetic vector potentials superimposed on that of the uniform dipole, with arbitrary electric fields, and was also found to agree with the Runge–Kutta integrator. Simulations of antimuon storage for 2000 turns of the storage ring were performed, where losses were studied along with the evolution of beam polarisation. The storage losses, important for reducing the systematic error in the measurement of the muon g-2, were found to be largely due to collimator shape. The correlation between momentum and spin precession frequency reflect the effects expected from the electric field correction in the T-BMT equation, on the order of 10 -6 . Particle injection was also studied, for various injection angles, quadrupole strengths and strengths of injection kick, and in the cases where experimental data was provided, the model was found to be consistent with the experiment.

43 PARTICLE ACCELERATORS↗
DOE OSTI2026

Determining Optimal Magnetometer Configuration on MAGIS-100

Long-baseline atom interferometers such as the Matter-wave Atomic Gradiometer Interferometric Sensor (MAGIS-100) require stringent control and continuous characterization of background magnetic fields and spatial gradients to prevent systemic phase shifts that mimic ultralight dark matter or gravitational wave signatures. Because direct sensor placement within the ultra-high vacuum beam pipe is infeasible, in-situ magnetic field monitoring relies on external sensor arrays situated in the surrounding annular region. This work demonstrates a field reconstruction framework for a 5.3-meter MAGIS-100 modular section using finite-element Opera simulations. Transverse magnetic fields are expanded using a cylindrical multipole framework as informed by Fermilab’s Muon g-2 experiment, with magnetometer array configurations optimized via Fisher information matrix D-optimality. Inverting external sensor readings through a Gauss-Newton scheme recovers interior tube fields across distinct axial positions. In the discontinuity-averse uniform region (slice pair P4), the model achieves sub-noise-floor performance with a cross-validated root-mean-square error (RMSE) of $6.7227 \times 10^{-4}\text{ A/m}$ ($0.845\times$ sensor noise floor) and an interior field coefficient of variation of $1.71\%$. An elbow criterion in the Fisher bounds establishes $n_{\text{max}} = 2$ as the optimal multipole truncation order to prevent noise amplification from over-parameterization, with $n_{\text{max}} = 3$ (sextupole) order chosen for analysis to demonstrate further complexity and cross-pair comparison. Furthermore, analytical differentiation of the fitted multipole coefficients yields dense spatial maps of the transverse Jacobian gradient matrix $\nabla \mathbf{H}$ along with propagated $1\sigma$ uncertainty bounds across the beam region ($r \le 2.75\text{ in}$). This operational framework confirms that external magnetometer arrays can reliably monitor magnetic field uniformity and spatial gradients along the 100-meter flight path given appropriate sampling for any complexity order.

Appleby, Darwin [William Rainey Harper Coll.] (ORC↗