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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Static electric and magnetic multipole susceptibilities for Dirac one-electron atoms in the ground state

We present tabulated data for several families of static electric and magnetic multipole susceptibilities for hydrogenic atoms with nuclear charge numbers from the range 1⩽Z⩽137. Atomic nuclei are assumed to be point-like and spinless. The susceptibilities considered include the multipole electric polarizabilities α{sub EL→EL} and magnetizabilities (magnetic susceptibilities) χ{sub ML→ML} with 1⩽L⩽4 (i.e., the dipole, quadrupole, octupole and hexadecapole ones), the electric-to-magnetic cross-susceptibilities α{sub EL→M(L−1)} with 2⩽L⩽5 and α{sub EL→M(L+1)} with 1⩽L⩽4, the magnetic-to-electric cross-susceptibilities χ{sub ML→E(L−1)} with 2⩽L⩽5 and χ{sub ML→E(L+1)} with 1⩽L⩽4 (it holds that χ{sub ML→E(L∓1)}=α{sub E(L∓1)→ML}), and the electric-to-toroidal-magnetic cross-susceptibilities α{sub EL→TL} with 1⩽L⩽4. Numerical values are computed from general exact analytical formulas, derived by us elsewhere within the framework of the Dirac relativistic quantum mechanics, and involving generalized hypergeometric functions {sub 3}F{sub 2} of the unit argument.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

An improved fast multipole method for electrostatic potential calculations in a class of coarse-grained molecular simulations

This paper presents a novel algorithm to approximate the long-range electrostatic potential field in the Cartesian coordinates applicable to 3D coarse-grained simulations of biopolymers. In such models, coarse-grained clusters are formed via treating groups of atoms as rigid and/or flexible bodies connected together via kinematic joints. Therefore, multibody dynamic techniques are used to form and solve the equations of motion of such coarse-grained systems. In this article, the approximations for the potential fields due to the interaction between a highly negatively/positively charged pseudo-atom and charged particles, as well as the interaction between clusters of charged particles, are presented. These approximations are expressed in terms of physical and geometrical properties of the bodies such as the entire charge, the location of the center of charge, and the pseudo-inertia tensor about the center of charge of the clusters. Further, a novel substructuring scheme is introduced to implement the presented far-field potential evaluations in a binary tree framework as opposed to the existing quadtree and octree strategies of implementing fast multipole method. Using the presented Lagrangian grids, the electrostatic potential is recursively calculated via sweeping two passes: assembly and disassembly. In the assembly pass, adjacent charged bodies are combined together to form new clusters. Then, the potential field of each cluster due to its interaction with faraway resulting clusters is recursively calculated in the disassembly pass. The method is highly compatible with multibody dynamic schemes to model coarse-grained biopolymers. Since the proposed method takes advantage of constant physical and geometrical properties of rigid clusters, improvement in the overall computational cost is observed comparing to the tradition application of fast multipole method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Doping Bottleneck in Hematite: Multipole Clustering by Small Polarons

We report highly effective doping in transition metal oxides is critical to fundamentally overcome low carrier conductivity due to small polaron formation and reach their ideal efficiency for energy conversion applications. However, the optimal doping concentration in polaronic oxides such as hematite has been extremely low, for example, less than a percent, which hinders the benefits of doping for practical applications. In this work, we investigate the underlying mechanism of low optimal doping concentration with group IV (Ti, Zr, and Hf) and XIV (Si, Ge, Sn, and Pb) dopants from first-principles calculations. We find that novel dopant-polaron clustering occurs even at very low dopant concentrations and resembles electric multipoles. These multipoles can be very stable at room temperature and are difficult to fully ionize compared to separate dopants, and thus they are detrimental to carrier concentration improvement. This allows us to uncover mysteries of the doping bottleneck in hematite and provide guidance for optimizing doping and carrier conductivity in polaronic oxides toward highly efficient energy conversion applications.

36 MATERIALS SCIENCE↗
DOE OSTI2021

H-Atom Assignment and Sb–O Bonding of [Mes 3 SbOH][O 3 SPh] Confirmed by Neutron Diffraction, Multipole Modeling, and Hirshfeld Atom Refinement

Neutron wavelength-resolved Laue diffraction experiments permit accurate refinement of the H-atom positions and anisotropic displacement parameters of [Mes 3 SbOH][O 3 SPh]. A multipole-based charge density refinement and a topological analysis of the refined electron density were also performed. Hirshfeld atom refinement (HAR) recovers the neutron-determined H-atom parameters, and the quantum-mechanical electron density used in HAR recovers the electron density topology from the refined multipole model. We report these results confirm that [Mes 3 SbOH][O 3 SPh] does indeed feature a hydroxystibonium cation with a nominal Sb–O single bond and not a stibine oxide with an Sb=O/Sb + –O – bond.

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

High-order elastic multipoles as colloidal atoms

Achieving and exceeding diversity of colloidal analogs of chemical elements and molecules as building blocks of matter has been the central goal and challenge of colloidal science ever since Einstein introduced the colloidal atom paradigm. Recent advances in colloids assembly have been achieved by exploiting the machinery of DNA hybridization but robust physical means of defining colloidal elements remain limited. Here we introduce physical design principles allowing us to define high-order elastic multipoles emerging when colloids with controlled shapes and surface alignment are introduced into a nematic host fluid. Combination of experiments and numerical modeling of equilibrium field configurations using a spherical harmonic expansion allow us to probe elastic multipole moments, bringing analogies with electromagnetism and a structure of atomic orbitals. We illustrate that, at least in view of the symmetry of the “director wiggle wave functions,” diversity of elastic colloidal atoms can far exceed that of known chemical elements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Higher-order electric multipole contributions to retarded non-additive three-body dispersion interaction energies between atoms: Equilateral triangle and collinear configurations

The theory of molecular quantum electrodynamics (QED) is used to calculate higher electric multipole contributions to the dispersion energy shift between three atoms or molecules arranged in a straight line or in an equilateral triangle configuration. As in two-body potentials, three-body dispersion interactions are viewed in the QED formalism to arise from exchange of virtual photons between coupled pairs of particles. By employing an interaction Hamiltonian that is quadratic in the electric displacement field means that third-order perturbation theory can be used to yield the energy shift for a particular combination of electric multipole polarizable species, with only six time-ordered diagrams needing to be summed over. Specific potentials evaluated include dipole-dipole-quadrupole (DDQ), dipole-quadrupole-quadrupole (DQQ), and dipole-dipole-octupole (DDO) terms. For the geometries of interest, near-zone limiting forms are found to exhibit an R{sup −11} dependence on separation distance for the DDQ interaction, and an R{sup −13} behaviour for DQQ and DDO shifts, agreeing with an earlier semi-classical computation. Retardation weakens the potential in each case by R{sup −1} in the far-zone. It is found that by decomposing the octupole moment into its irreducible components of weights-1 and -3 that the former contribution to the DDO potential may be taken to be a higher-order correction to the leading triple dipole energy shift.

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

Novel multipole Wien filter as three-dimensional spin manipulator

Spin polarized electron beam is often used in material characterizations which relates to magnetism as well as in the high energy particle physics. The manipulation of the spin polarization toward the arbitrary direction is indispensable in such studies. In the present work, a novel multipole Wien filter is proposed as the three-dimensional spin manipulator, and a prototype 8-pole Wien filter is developed. It is applied to spin polarized low energy electron microscopy, and the variation of the magnetic contrast with managing the spin polarization is evaluated. It is confirmed that the novel multipole Wien filter can manipulate the spin polarization three-dimensionally.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Exchange splitting of the interaction energy and the multipole expansion of the wave function

The exchange splitting J of the interaction energy of the hydrogen atom with a proton is calculated using the conventional surface-integral formula J{sub surf}[Φ], the volume-integral formula of the symmetry-adapted perturbation theory J{sub SAPT}[Φ], and a variational volume-integral formula J{sub var}[Φ]. The calculations are based on the multipole expansion of the wave function Φ, which is divergent for any internuclear distance R. Nevertheless, the resulting approximations to the leading coefficient j{sub 0} in the large-R asymptotic series J(R) = 2e{sup −R−1}R(j{sub 0} + j{sub 1}R{sup −1} + j{sub 2}R{sup −2} + ⋯) converge with the rate corresponding to the convergence radii equal to 4, 2, and 1 when the J{sub var}[Φ], J{sub surf}[Φ], and J{sub SAPT}[Φ] formulas are used, respectively. Additionally, we observe that also the higher j{sub k} coefficients are predicted correctly when the multipole expansion is used in the J{sub var}[Φ] and J{sub surf}[Φ] formulas. The symmetry adapted perturbation theory formula J{sub SAPT}[Φ] predicts correctly only the first two coefficients, j{sub 0} and j{sub 1}, gives a wrong value of j{sub 2}, and diverges for higher j{sub n}. Since the variational volume-integral formula can be easily generalized to many-electron systems and evaluated with standard basis-set techniques of quantum chemistry, it provides an alternative for the determination of the exchange splitting and the exchange contribution of the interaction potential in general.

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

Linearly scaling and almost Hamiltonian dielectric continuum molecular dynamics simulations through fast multipole expansions

Hamiltonian Dielectric Solvent (HADES) is a recent method [S. Bauer et al., J. Chem. Phys. 140, 104103 (2014)] which enables atomistic Hamiltonian molecular dynamics (MD) simulations of peptides and proteins in dielectric solvent continua. Such simulations become rapidly impractical for large proteins, because the computational effort of HADES scales quadratically with the number N of atoms. If one tries to achieve linear scaling by applying a fast multipole method (FMM) to the computation of the HADES electrostatics, the Hamiltonian character (conservation of total energy, linear, and angular momenta) may get lost. Here, we show that the Hamiltonian character of HADES can be almost completely preserved, if the structure-adapted fast multipole method (SAMM) as recently redesigned by Lorenzen et al. [J. Chem. Theory Comput. 10, 3244-3259 (2014)] is suitably extended and is chosen as the FMM module. By this extension, the HADES/SAMM forces become exact gradients of the HADES/SAMM energy. Their translational and rotational invariance then guarantees (within the limits of numerical accuracy) the exact conservation of the linear and angular momenta. Also, the total energy is essentially conserved—up to residual algorithmic noise, which is caused by the periodically repeated SAMM interaction list updates. These updates entail very small temporal discontinuities of the force description, because the employed SAMM approximations represent deliberately balanced compromises between accuracy and efficiency. The energy-gradient corrected version of SAMM can also be applied, of course, to MD simulations of all-atom solvent-solute systems enclosed by periodic boundary conditions. However, as we demonstrate in passing, this choice does not offer any serious advantages.

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

A critical appraisal of the zero-multipole method: Structural, thermodynamic, dielectric, and dynamical properties of a water system

We performed extensive and strict tests for the reliability of the zero-multipole (summation) method (ZMM), which is a method for estimating the electrostatic interactions among charged particles in a classical physical system, by investigating a set of various physical quantities. This set covers a broad range of water properties, including the thermodynamic properties (pressure, excess chemical potential, constant volume/pressure heat capacity, isothermal compressibility, and thermal expansion coefficient), dielectric properties (dielectric constant and Kirkwood-G factor), dynamical properties (diffusion constant and viscosity), and the structural property (radial distribution function). We selected a bulk water system, the most important solvent, and applied the widely used TIP3P model to this test. In result, the ZMM works well for almost all cases, compared with the smooth particle mesh Ewald (SPME) method that was carefully optimized. In particular, at cut-off radius of 1.2 nm, the recommended choices of ZMM parameters for the TIP3P system are α ≤ 1 nm{sup −1} for the splitting parameter and l = 2 or l = 3 for the order of the multipole moment. We discussed the origin of the deviations of the ZMM and found that they are intimately related to the deviations of the equilibrated densities between the ZMM and SPME, while the magnitude of the density deviations is very small.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Increasing the power of weak lensing data with multipole-based intrinsic alignment estimators

ABSTRACT It has long been known that galaxy shapes align coherently with the large-scale density field. Characterizing this effect is essential to interpreting measurements of weak gravitational lensing, the deflection of light from distant galaxies by matter overdensities along the line of sight, as it also produces coherent galaxy alignments that we wish to interpret in terms of a cosmological model. Existing direct measurements of intrinsic alignments using galaxy samples with high-quality shape and redshift measurements typically use well-understood but sub-optimal projected estimators, which do not make good use of the information in the data when comparing those estimators to theoretical models. We demonstrate a more optimal estimator, based on a multipole expansion of the correlation functions or power spectra, for direct measurements of galaxy intrinsic alignments. We show that even using the lowest order multipole alone increases the significance of inferred model parameters using simulated and real data, without any additional modelling complexity. We apply this estimator to measurements of parameters of the non-linear alignment model using data from the Sloan Digital Sky survey, demonstrating consistent results with a factor of ∼2 greater precision in parameter fits to intrinsic alignments models. This result is functionally equivalent to quadrupling the survey area, but without the attendant costs – thereby demonstrating the value in using this new estimator in current and future intrinsic alignments measurements using spectroscopic galaxy samples.

Astronomy & Astrophysics↗
DOE OSTI2016

Effect of higher-order multipole moments on the Stark line shape

Spectral line shapes are sensitive to plasma conditions and are often used to diagnose electron density of laboratory plasmas as well as astrophysical plasmas. Stark line-shape models take into account the perturbation of the radiator’s energy structure due to the Coulomb interaction with the surrounding charged particles. Solving this Coulomb interaction is challenging and is commonly approximated via a multipole expansion. Yet, most models include only up to the second term of the expansion (the dipole term). While there have been studies on the higher-order terms due to one of the species (i.e. either ions or electrons), there is no model that includes the terms beyond dipole from both species. Here, we investigate the importance of the higher-order multipole terms from both species on the Hβ line shape. First, we find that it is important to include higher order terms consistently from both ions and electrons to reproduce measured line-shape asymmetry. Next, we study the line shape convergence with the higher-order terms at 1017, 1018, and 1019 e/cc. We discover that the line shape calculated with the dipole-only approximation becomes inaccurate as density increases. It is necessary to include only up to the third (quadrupole) term to compute the line-shape accurately within 2%. Since most existing models include only the dipole terms, the densities inferred with such models are in question. Finally, we investigate the impact of neglecting the quadrupole terms on density diagnostics. We find that the model without the quadrupole term slightly underestimates the density, and the discrepancy becomes as large as 12% at high densities. Although the case of study is limited to Hβ , we expect similar impact on other lines.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Multipole responses in fissioning nuclei and their uncertainties

Electromagnetic multipole responses are key inputs to model the structure, decay, and reactions of atomic nuclei. With the introduction of the finite amplitude method (FAM), large-scale calculations of the nuclear linear response in heavy deformed nuclei have become possible. This work provides a detailed study of multipole responses in actinide nuclei with Skyrme energy density functionals. We quantify both systematic and statistical uncertainties induced by the functional parametrization in FAM calculations. We also extend the FAM formalism to perform blocking calculations with the equal filling approximation for odd-mass and odd-odd nuclei, and analyze the impact of blocking configurations on the response. In conclusion, by examining the entire plutonium isotopic chain from the proton to the neutron drip line, we find a large variability of the response with the neutron number and study how it correlates with the deformation of the nuclear ground state.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Chiral NNLO sat descriptions of nuclear multipole resonances within the random-phase approximation

We study nuclear multipole resonances in the framework of the random-phase approximation by using the chiral potential NNLO sat . This potential includes two- and three-body terms that have been simultaneously optimized to low-energy nucleon-nucleon scattering data and selected nuclear structure data. Our main focuses have been the isoscalar monopole, isovector dipole, and isoscalar quadrupole resonances of the closed-shell nuclei, 4 He, 16,22,24 O, and 40,48 Ca. These resonance modes have been widely observed in experiment. In addition, we use a renormalized chiral potential Vlow-k, based on the N 3 LO two-body potential by Entem and Machleidt [Phys. Rev. C 68, 041001 (2011)]. This introduces a dependency on the cutoff parameter used in the normalization procedure as reported in previous works by other groups. While NNLO sat can reasonably reproduce observed multipole resonances, it is not possible to find a single cutoff parameter for the V low-k potential that simultaneously describes the different types of resonance modes. The sensitivity to the cutoff parameter can be explained by missing induced three-body forces in the calculations. Our results for neutron-rich 22,24 O show a mixing nature of isoscalar and isovector resonances in the dipole channel at low energies. We predict that 22 O and 24 O have low-energy isoscalar quadrupole resonances at energies lower than 5 MeV.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

Measurement of higher-order multipole amplitudes in ψ ( 3686 ) → γ χ c 1 , 2 with χ c 1 , 2 → γ J / ψ and search for the transition η c ( 2 S ) → γ J / ψ

Using 106 ×10 6 ψ (3686) events collected with the BESIII detector, we measure multipole amplitudes for the decay ψ (3686) → γχ c1,2 → γγ J/ψ beyond the dominant electric-dipole amplitudes. The normalized magnetic-quadrupole (M2) amplitude for ψ (3686) → γχ c1,2 → γγ J/ψ and the normalized electric-octupole amplitudes for ψ ( 3686 ) → γχ c2 , χ c2 → γJ/ψ are determined. The M2 amplitudes for ψ (3686) → γ χ c1 and χ c1,2 → γ J / ψ are found to differ significantly from zero and are consistent with theoretical predictions. We also obtain the ratios of M2 contributions of ψ ( 3686 ) and J /ψ decays to χ c1,2 , b$1\atop{2}$/ b$2\atop{2}$ = 1.35 ± 0.72 and a$1\atop{2}$/a$2\atop{2}$ = 0.617 ± 0.083 , which agree well with theoretical expectations. By considering the multipole contributions of χ c 1 , 2 , we measure the product branching fractions for the cascade decays ψ ( 3686 ) → γχ c0,1,2 → γγJ/ψ and search for the process η c (2S) → γJ/ψ through ψ ( 3686 ) → γη c (2S). The product branching fraction for ψ (3686) → γχ c0 → γγJ/ψ is 3σ larger than published measurements, while those of ψ (3686) → γχ c1,2 → γγJ/ψ are consistent. In conclusion, no significant signal for the decay ψ ( 3686 ) → γη c (2S) → γγJ/ψ is observed, and the upper limit of the product branching fraction at the 90% confidence level is determined.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

DESI DR2 Baryon Acoustic Oscillations from the Lyman Alpha Forest Multipoles

We present an alternative measurement of the Baryon Acoustic Oscillation (BAO) using the Legendre multipole representation of the Ly$α$ forest correlation functions from the second data release (DR2) of the Dark Energy Spectroscopic Instrument survey. Compressing the auto- and cross-correlation functions into Legendre multipoles yields a positive-definite covariance matrix without any smoothing -- unlike the baseline DR2 analysis -- thanks to a significantly reduced data vector size. We introduce the statistical corrections required to debias the finite-sample covariance matrix estimate and demonstrate that monopole and quadrupole terms for both auto- and cross-correlations can be used even when the correlation functions are distorted by continuum errors and contaminated by metals. This formalism has slightly diminished the constraining power of the BAO scale, while considerably weakening constraints on nuisance parameters. We measure the isotropic BAO scale with $0.93\%$ precision at $z_\mathrm{eff}=2.35$, the Hubble parameter $H(z_\mathrm{eff})=(239.5\pm3.4)~(147.09~\mathrm{Mpc}/r_d) ~\mathrm{km~s}^{-1}~\text{Mpc}^{-1}$, and the transverse comoving distance $D_M(z_\mathrm{eff})=(5.80 \pm 0.10)~(r_d/147.09~\mathrm{Mpc})$~Gpc for a given value of the sound horizon ($r_d$). Our BAO results are entirely consistent with the baseline DR2 analysis.

Karaçaylı, Naim Göksel [Chicago U., KICP; Ohio Sta↗
DOE OSTI2021

Topological Magnets: Functions Based on Berry Phase and Multipoles

Macroscopic responses of magnets are often governed by magnetization and, thus, have been restricted to ferromagnets. However, such responses are strikingly large in the newly developed topological magnets, breaking the conventional scaling with magnetization. Taking the recently discovered antiferromagnetic (AF) Weyl semimetals as a prime example, we highlight the two central ingredients driving the significant macroscopic responses: the Berry curvature enhanced because of nontrivial band topology in momentum space, and the cluster magnetic multipoles in real space. The combination of large Berry curvature and multipoles enables large macroscopic responses such as the anomalous Hall and Nernst effects, the magneto-optical effect, and the novel magnetic spin Hall effect in antiferromagnets with negligible net magnetization, but also allows us to manipulate these effects by electrical means. Furthermore, nodal-point and nodal-line semimetallic states in ferromagnets may provide the strongly enhanced Berry curvature near the Fermi energy, leading to large responses beyond the conventional magnetization scaling. These significant properties and functions of the topological magnets lay the foundation for future technological development such as spintronics and thermoelectric technology.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Green's function fast multipole method for continuum mechanics (SM-FMM)

Solid Mechanics Fast Multipole Method based on elastic Green's function and accelerated using FFTs The code calculates the mechanical fields (stress and strain) for a heterogeneous elasto-plastic material unit cell under quasi-static conditions (no dynamic effects). The fields are calculated using a Green's function method, where the strain field is given by a discrete convolution of Green's operator with an auxiliary stress field. The convolution is calculated using the fast multipole method.

Zecevic, Miroslav↗