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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Resonant Chiral Effects in Nonlinear Dielectric Metasurfaces

We study the resonant enhancement of linear and nonlinear chiroptical effects in planar silicon metasurfaces with an in-plane asymmetry supporting multipolar Mie resonances and quasi-bound states in the continuum (quasi-BICs). We demonstrate theoretically and observe in experiment the pronounced linear circular dichroism at the quasi-BIC resonances originating from the interaction of modes with the substrate. We further find that both local field enhancement and third-harmonic signal are large for Mie resonances and some quasi-BIC modes due to the critical coupling. We demonstrate experimentally a strong nonlinear chiroptical response associated with high efficiency of the third-harmonic generation and large nonlinear circular dichroism varying from +0.918 ± 0.049 to –0.771 ± 0.004 for the samples with different asymmetries. We reveal the nonreciprocal nature of nonlinear chirality governed by the microscopic symmetry of nonlinearities and macroscopic symmetries of the meta-atom and metasurface lattice. Here, we believe our results suggest a general strategy for engineering nonlinear chiroptical response in dielectric resonant metasurfaces.

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

Intermolecular Interactions in Direct Air Capture Materials: Insights from Charge Density Analysis

Direct air capture (DAC) materials enable the removal of CO 2 from the atmosphere, but improving their efficiency requires a detailed understanding of the intermolecular interactions that govern CO 2 sorption and release. Here, we present an experimental electron density study of methylglyoxal-bis(iminoguanidine) (MGBIG), a promising DAC material, using high-resolution X-ray and neutron diffraction data combined with quantum crystallographic analysis. This approach bridges theoretical and experimental data by quantifying electron density distributions and revealing how hydrogen bonds stabilize CO 2 -derived carbonate phases and may influence the desorption behavior. We identify distinct hydrogen-bonding environments in two crystalline carbonate phases: P1, a transient kinetic product, and P3, a thermodynamically stable phase. Multipolar refinement and electrostatic potential and multipole moment calculations precisely map electron density distributions, revealing key hydrogen bonds involved in CO 2 capture. Topological analysis of electron density highlights a cooperative hydrogen-bonding network in the thermodynamically favored P3 phase, where enhanced electron density delocalization and water-mediated interactions contribute to a more stable lattice. Energetic analyses confirm that stronger hydrogen bonding networks enhance the stability of P3 with a binding energy of −607.0 kJ/mol and greater lattice stability (−847.3 kJ/mol) compared to P1 (−302.5 and −571.0 kJ/mol, respectively). Electrostatic potential maps further illustrate polarization patterns that may influence the stability of the binding of CO 2 and release conditions. These findings establish a direct experimental framework for linking electron density distributions to intermolecular interactions in DAC materials, providing a rational design strategy for optimizing sorbents with improved CO 2 capture efficiency and reduced energy demands.

Electron density↗
DOE OSTI2017

Magnetism and local symmetry breaking in a Mott insulator with strong spin orbit interactions

Study of the combined effects of strong electronic correlations with spin-orbit coupling (SOC) represents a central issue in quantum materials research. Predicting emergent properties represents a huge theoretical problem since the presence of SOC implies that the spin is not a good quantum number. Existing theories propose the emergence of a multitude of exotic quantum phases, distinguishable by either local point symmetry breaking or local spin expectation values, even in materials with simple cubic crystal structure such as Ba 2 NaOsO 6 . Experimental tests of these theories by local probes are highly sought for. Our local measurements designed to concurrently probe spin and orbital/lattice degrees of freedom of Ba 2 NaOsO 6 provide such tests. As a result, we show that a canted ferromagnetic phase which is preceded by local point symmetry breaking is stabilized at low temperatures, as predicted by quantum theories involving multipolar spin interactions.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Electrical conductivity and magnetic dynamos in magma oceans of Super-Earths

Super-Earths are extremely common among the numerous exoplanets that have been discovered. The high pressures and temperatures in their interiors are likely to lead to long-lived magma oceans. If their electrical conductivity is sufficiently high, the mantles of Super-Earth would generate their own magnetic fields. With ab initio simulations, we show that upon melting, the behavior of typical mantle silicates changes from semi-conducting to semi-metallic. The electrical conductivity increases and the optical properties are substantially modified. Melting could thus be detected with high-precision reflectivity measurements during the short time scales of shock experiments. We estimate the electrical conductivity of mantle silicates to be of the order of 100 Ω -1 cm -1 , which implies that a magnetic dynamo process would develop in the magma oceans of Super-Earths if their convective velocities have typical values of 1 mm/s or higher. We predict exoplanets with rotation periods longer than 2 days to have multipolar magnetic fields.

58 GEOSCIENCES↗
DOE OSTI2020

Plasmon–emitter interactions at the nanoscale

Plasmon–emitter interactions are of central importance in modern nanoplasmonics and are generally maximal at short emitter–surface separations. However, when the separation falls below 10–20 nm, the classical theory deteriorates progressively due to its neglect of quantum effects such as nonlocality, electronic spill-out, and Landau damping. Here we show how this neglect can be remedied in a unified theoretical treatment of mesoscopic electrodynamics incorporating Feibelman d -parameters. Our approach incorporates nonclassical resonance shifts and surface-enabled Landau damping—a nonlocal damping effect—which have a dramatic impact on the amplitude and spectral distribution of plasmon–emitter interactions. We consider a broad array of plasmon–emitter interactions ranging from dipolar and multipolar spontaneous emission enhancement, to plasmon-assisted energy transfer and enhancement of two-photon transitions. The formalism gives a complete account of both plasmons and plasmon–emitter interactions at the nanoscale, constituting a simple yet rigorous platform to include nonclassical effects in plasmon-enabled nanophotonic phenomena.

Science & Technology - Other Topics↗
DOE OSTI2022

Accurate determination of solvation free energies of neutral organic compounds from first principles

The main goal of molecular simulation is to accurately predict experimental observables of molecular systems. Another long-standing goal is to devise models for arbitrary neutral organic molecules with little or no reliance on experimental data. While separately these goals have been met to various degrees, for an arbitrary system of molecules they have not been achieved simultaneously. For biophysical ensembles that exist at room temperature and pressure, and where the entropic contributions are on par with interaction strengths, it is the free energies that are both most important and most difficult to predict. We compute the free energies of solvation for a diverse set of neutral organic compounds using a polarizable force field fitted entirely to ab initio calculations. The mean absolute errors (MAE) of hydration, cyclohexane solvation, and corresponding partition coefficients are 0.2 kcal/mol, 0.3 kcal/mol and 0.22 log units, i.e. within chemical accuracy. The model (ARROW FF) is multipolar, polarizable, and its accompanying simulation stack includes nuclear quantum effects (NQE). The simulation tools’ computational efficiency is on a par with current state-of-the-art packages. The construction of a wide-coverage molecular modelling toolset from first principles, together with its excellent predictive ability in the liquid phase is a major advance in biomolecular simulation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Instabilities of heavy magnons in an anisotropic magnet

Abstract The search for new elementary particles is one of the most basic pursuits in physics, spanning from subatomic physics to quantum materials. Magnons are the ubiquitous elementary quasiparticle to describe the excitations of fully-ordered magnetic systems. But other possibilities exist, including fractional and multipolar excitations. Here, we demonstrate that strong quantum interactions exist between three flavors of elementary quasiparticles in the uniaxial spin-one magnet FeI 2 . Using neutron scattering in an applied magnetic field, we observe spontaneous decay between conventional and heavy magnons and the recombination of these quasiparticles into a super-heavy bound-state. Akin to other contemporary problems in quantum materials, the microscopic origin for unusual physics in FeI 2 is the quasi-flat nature of excitation bands and the presence of Kitaev anisotropic magnetic exchange interactions.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Hybridized quadrupolar excitations in the spin-anisotropic frustrated magnet FeI 2

Magnetic order is usually associated with well-defined magnon excitations. Exotic magnetic fluctuations with fractional, topological or multipolar character, have been proposed for radically different forms of magnetic matter such as spin-liquids. As a result, considerable efforts have searched for, and uncovered, low-spin materials with suppressed dipolar order at low temperatures. In this work, we report neutron-scattering experiments and quantitative theoretical modeling of an exceptional spin-1 system – the uniaxial triangular magnet FeI 2 – where a bright and dispersive band of mixed dipolarquadrupolar fluctuations emerges just above a dipolar ordered ground-state. This excitation arises from anisotropic exchange interactions that hybridize overlapping modes carrying fundamentally different quantum numbers. Remarkably, a generalization of spin-wave theory to local SU(3) degrees of freedom accounts for all details of the low-energy dynamical response of FeI 2 without going beyond quadratic order. Our work highlights that quantum excitations without classical counterparts can be realized even in presence of fully developed magnetic order.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

A quantum liquid of magnetic octupoles on the pyrochlore lattice

Spin liquids are highly correlated yet disordered states formed by the entanglement of magnetic dipoles. Theories define such states using gauge fields and deconfined quasiparticle excitations that emerge from a local constraint governing the ground state of a frustrated magnet. For example, the ‘2-in–2-out’ ice rule for dipole moments on a tetrahedron can lead to a quantum spin ice in rare-earth pyrochlores. However, $f$-electron ions often carry multipole degrees of freedom of higher rank than dipoles, leading to intriguing behaviours and ‘hidden’ orders. In this paper we show that the correlated ground state of a Ce 3+ -based pyrochlore, Ce 2 Sn 2 O 7 , is a quantum liquid of magnetic octupoles. Our neutron scattering results are consistent with a fluid-like state where degrees of freedom have a more complex magnetization density than that of magnetic dipoles. The nature and strength of the octupole–octupole couplings, together with the existence of a continuum of excitations attributed to spinons, provides further evidence for a quantum ice of octupoles governed by a ‘2-plus–2-minus’ rule. Our work identifies Ce 2 Sn 2 O 7 as a unique example of frustrated multipoles forming a ‘hidden’ topological order, thus generalizing observations on quantum spin liquids to multipolar phases that can support novel types of emergent fields and excitations.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Quantum spin nematic phase in a square-lattice iridate

Spin nematic is a magnetic analogue of classical liquid crystals, a fourth state of matter exhibiting characteristics of both liquid and solid. Particularly intriguing is a valence-bond spin nematic, in which spins are quantum entangled to form a multipolar order without breaking time-reversal symmetry, but its unambiguous experimental realization remains elusive. Here, in this study, we establish a spin nematic phase in the square-lattice iridate Sr 2 IrO 4 , which approximately realizes a pseudospin one-half Heisenberg antiferromagnet in the strong spin-orbit coupling limit. Upon cooling, the transition into the spin nematic phase at T C approximate to 263 K is marked by a divergence in the static spin quadrupole susceptibility extracted from our Raman spectra and concomitant emergence of a collective mode associated with the spontaneous breaking of rotational symmetries. The quadrupolar order persists in the antiferromagnetic phase below TN approximate to 230 K and becomes directly observable through its interference with the antiferromagnetic order in resonant X-ray diffraction, which allows us to uniquely determine its spatial structure. Further, we find using resonant inelastic X-ray scattering a complete breakdown of coherent magnon excitations at short-wavelength scales, suggesting a many-body quantum entanglement in the antiferromagnetic state. Taken together, our results reveal a quantum order underlying the Neel antiferromagnet that is widely believed to be intimately connected to the mechanism of high-temperature superconductivity. We establish a spin nematic phase in the square-lattice iridate Sr 2 IrO 4 and find a complete breakdown of coherent magnon excitations at short-wavelength scales, suggesting a many-body quantum entanglement in the antiferromagnetic state.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Dynamic compression of water to conditions in ice giant interiors

Abstract Recent discoveries of water-rich Neptune-like exoplanets require a more detailed understanding of the phase diagram of H 2 O at pressure–temperature conditions relevant to their planetary interiors. The unusual non-dipolar magnetic fields of ice giant planets, produced by convecting liquid ionic water, are influenced by exotic high-pressure states of H 2 O—yet the structure of ice in this state is challenging to determine experimentally. Here we present X-ray diffraction evidence of a body-centered cubic (BCC) structured H 2 O ice at 200 GPa and ~ 5000 K, deemed ice XIX, using the X-ray Free Electron Laser of the Linac Coherent Light Source to probe the structure of the oxygen sub-lattice during dynamic compression. Although several cubic or orthorhombic structures have been predicted to be the stable structure at these conditions, we show this BCC ice phase is stable to multi-Mbar pressures and temperatures near the melt boundary. This suggests variable and increased electrical conductivity to greater depths in ice giant planets that may promote the generation of multipolar magnetic fields.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Shaping the third-harmonic radiation from silicon nanodimers

Recent progress in the study of resonant light confinement in high-index dielectric nanostructures suggests a new route for achieving efficient control of both electric and magnetic components of light. It also leads to the enhancement of nonlinear effects near electric and magnetic Mie resonances with an engineered radiation directionality. Furthermore we study the third-harmonic generation from dimers composed of pairs of two identical silicon nanoparticles and demonstrate, both numerically and experimentally, that the multipolar harmonic modes generated by the dimers near the Mie resonances allow the shaping of the directionality of nonlinear radiation.

36 MATERIALS SCIENCE↗
DOE OSTI2024

MXene-antenna electrode with collective multipole resonances

The work explores multipolar excitations in and utilization of nanostructured transition metal carbides and nitrides (MXene) layers in designing a photodetector electrode that exhibits enhanced response through hot-electron generation.

Chemistry↗
DOE OSTI2022

TDCOSMO. VII. Boxyness/discyness in lensing galaxies: Detectability and impact on H 0

In the context of gravitational lensing, the density profile of lensing galaxies is often considered to be perfectly elliptical. Potential angular structures are generally ignored, except to explain flux ratios of point-like sources (i.e. flux ratio anomalies). Surprisingly, the impact of azimuthal structures on extended images of the source has not been characterised, nor has its impact on the H 0 inference. We address this task by creating mock images of a point source embedded in an extended source and lensed by an elliptical galaxy on which multipolar components are added to emulate boxy or discy isodensity contours. Modelling such images with a density profile free of angular structure allows us to explore the detectability of image deformation induced by the multipoles in the residual frame. Multipole deformations are almost always detectable for our highest signal-to-noise ratio (S/N) mock data. However, the detectability depends on the lens ellipticity and Einstein radius, on the S/N of the data, and on the specific lens modelling strategy. Multipoles also introduce small changes to the time-delays. We therefore quantify how undetected multipoles would impact H 0 inference. When no multipoles are detected in the residuals, the impact on H 0 for a given lens is in general less than a few k ms -1 Mpc -1 , but in the worst-case scenario, combining low S/N in the ring and large intrinsic boxyness or discyness, the bias on H0 can reach 10-12 km s -1 Mpc -1 . If we now look at the inference on H 0 from a population of lensing galaxies with a distribution of multipoles representative of what is found in the light profile of elliptical galaxies, we find a systematic bias on H 0 of less than 1%. A comparison of our mock systems to the state-of-the-art time-delay lens sample studied by the H0LiCOW and TDCOSMO collaborations indicates that multipoles are currently unlikely to be a source of substantial systematic bias on the inferred value of H 0 from time-delay lenses.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Isomer-delayed gamma-ray spectroscopy of neutron-rich 166 Tb

Here, this short paper presents the identification of a metastable, isomeric-state decay in the neutron-rich odd-odd, prolate-deformed nucleus 166 Tb. The nucleus of interest was formed using the in-flight fission of a 345 MeV per nucleon 238 U primary beam at the RIBF facility, RIKEN, Japan. Gamma-ray transitions decaying from the observed isomeric states in 166 Tb were identified using the EURICA gamma-ray spectrometer, positioned at the final focus of the BigRIPS fragments separator. The current work identifies a single discrete gamma-ray transition of energy 119 keV which de-excites an isomeric state in 166 Tb with a measured half-life of 3.5(4) μs. The multipolarity assignment for this transition is an electric dipole and is made on the basis internal conversion and decay lifetime arguments. Possible two quasi-particle Nilsson configurations for the initial and final states which are linked by this transition in 166 Tb are made on the basis of comparison with Blocked BCS Nilsson calculations, with the predicted ground state configuration for this nucleus arising from the coupling of the v(1-/2)[521] and π(3+/2) Nilsson orbitals.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2011

Role of short range correlations on nuclear matrix elements of neutrinoless double beta decay

Employing four different parametrization of the pairing plus multipolar type of effective two-body interaction and three different parametrizations of Jastrow-type of short range correlations, the uncertainties in the nuclear transition matrix elements due to the exchange of light as well as heavy Majorana neutrino for the 0{sup +}{yields}0{sup +} transition of neutrinoless positron {beta}{beta} decay are estimated in the PHFB model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2011

Uncertainties in nuclear transition matrix elements for neutrinoless {beta}{beta} decay

Uncertainties in nuclear transition matrix elements M{sup (0{nu})} and M{sub N}{sup (0{nu})} due to the exchange of light and heavy Majorana neutrinos, respectively have been estimated by calculating sets of twelve nuclear transition matrix elements for the neutrinoless {beta}{beta} decay of {sup 94,96}Zr, {sup 98,100}Mo, {sup 104}Ru, {sup 110}Pd, {sup 128,130}Te and {sup 150}Nd isotopes in the case of 0{sup +}{yields}0{sup +} transition by considering four different parameterizations of a Hamiltonian with pairing plus multipolar effective two-body interaction and three different parameterizations of Jastrow short range correlations. Exclusion of nuclear transition matrix elements calculated with the Miller-Spencer parametrization reduces the uncertainties by 10%-15%.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2013

Multi-dipolar microwave plasmas and their application to negative ion production

During the past decade multi-dipolar plasmas have been employed for various purposes such as surface treatments in biomedicine, physical and chemical vapour deposition for hydrogen storage, and applications in mechanical engineering. On the other hand, due to the design and operational mode of these plasma sources (i.e., strong permanent magnets for the electron cyclotron resonance coupling, low working pressure, and high electron density achieved) they are suitable for studying fundamental mechanisms involved in negative ion sources used in magnetically confined fusion and particle accelerators. Thus, this study presents an overview of fundamental results obtained with: (i) a single dipolar source, (ii) a network of seven dipolar plasma sources inserted into a magnetic multipolar chamber (Camembert III), and (iii) four dipolar sources housed in a smaller metallic cylinder (ROSAE III). Investigations with Langmuir probes of electron energy probability functions revealed the variation of the plasma properties versus the radial distance from the axis of a dipolar source in its mid plane and allowed the determination of the proportion between hot and cold electron populations in both chambers. These results are compared with the density of hydrogen negative ions, measured using the photodetachment technique. Electron energy probability functions obtained in these different configurations show the possibility of both hot and cold electron production. The former is a prerequisite for increasing the vibrational level of molecules and the dissociation degree and the latter for producing negative ions via dissociative attachment of the cold electrons or via surface production induced by H atoms.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗