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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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Primitive quantum gates for an S U ( 2 ) discrete subgroup: Binary octahedral

We construct a primitive gate set for the digital quantum simulation of the 48-element binary octahedral ( BO ) group. This non-Abelian discrete group better approximates S U ( 2 ) lattice gauge theory than previous work on the binary tetrahedral group at the cost of one additional qubit—for a total of six—per gauge link. The necessary primitives are the inversion gate, the group multiplication gate, the trace gate, and the BO Fourier transform. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Enhanced Second and Third Harmonic Generations in Metasurfaces Enabled through Point Group Design and Accidental Bound States in the Continuum

Here, we investigate enhanced second‑ and third‑harmonic generation (SHG and THG) in GaAs metasurfaces by combining electromagnetic point‑group designs with accidental bound states in the continuum (BICs). Using group theory, we predict the existence, suppression, and polarization selection rules of SHG and THG for metasurfaces belonging to the D 2h and C 2v point groups. In D 2h metasurfaces, inversion symmetry suppresses SHG while enabling polarization‑selective THG, which is strongly enhanced near accidental BICs with ultrahigh Q‑factors approaching 107. By breaking inversion symmetry to form C 2v metasurfaces through the introduction of nanogaps, SHG is now allowed and is dramatically enhanced near accidental BICs. Importantly, accidental BICs preserve polarization selection rules while providing a robust parameter range for high‑Q resonances, in contrast to quasi‑BICs induced by symmetry breaking. Our results demonstrate that the combination of point‑group theory and accidental‑BIC engineering offers a predictive and robust route toward highly efficient nonlinear metasurfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Synthesis and Characterization of Macrocyclic Ionic Liquids for CO 2 Separation

In this work, a series of ionic liquids with symmetric, macrocyclic cations composed of N-heterocycles connected by alkyl or ether linkages coupled with bis(trifluoromethylsulfonyl)imide or bis(pentafluoroethanesulfonyl)amide anions were synthesized to explore their application in CO 2 separation. These novel ionic liquids showed selective physical absorption of CO 2 compared to N 2 making them potential candidates for carbon capture. We examined the effect of cation structure on the physicochemical and separations properties of the ionic liquid and showed that these ionic liquids exhibit an inverse relationship between molar volume and CO 2 sorption capacity following the trend predicted by models based on regular solution theory. The fractional free volumes of the ionic liquids were lower than typical alkyl-imidazolium ionic liquids despite the cyclic structure of the cations which could be related to the flexibility of the alkyl and ether linkages. These results provide added insight into our understanding of structure–property relationships in CO 2 solubility in ionic liquids and afford a path toward enhancing the separations properties based on structure.

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

Local Excitations of a Charged Nitrogen Vacancy in Diamond with Multireference Density Matrix Embedding Theory

Here, we investigate the negatively charged nitrogen-vacancy center in diamond using periodic density matrix embedding theory (pDMET). To describe the strongly correlated excited states of this system, the complete active space self-consistent field (CASSCF) followed by n-electron valence state second-order perturbation theory (NEVPT2) was used as the impurity solver. Since the NEVPT2-DMET energies show a linear dependence on the inverse of the size of the embedding subspace, we performed an extrapolation of the excitation energies to the nonembedding limit using a linear regression. The extrapolated NEVPT2-DMET first triplet–triplet excitation energy is 2.31 eV and that for the optically inactive singlet–singlet transition is 1.02 eV, both in agreement with the experimentally observed vertical excitation energies of ∼2.18 eV and ∼1.26 eV, respectively. This is the first application of pDMET to a charged periodic system and the first investigation of the NV – defect using NEVPT2 for periodic supercell models.

36 MATERIALS SCIENCE↗
NASA NTRS1978

Insensitive control technology development

THe investigation of two insensitive controller synthesis techniques was reported. The finite dimensional inverse approach produces a time varying insensitive controller and/or parameter identifier by constructing inverse functions derived from a finite number of input output pair relationships. The MD/IM concept relies on the information matrix theory that was developed in the estimation and identification field. The MD/IM synthesis technique is based on the hypothesis that minimizing the information matrix will reduce system identifiability and consequently system sensitivity to uncertain parameters. The controllers designed with both techniques were evaluated on a realistic C-5A aircraft flight control problem. Results indicate that the FDI controller is more suited to trajectory type problems because of its time varying nature. The MD/IM controller performed as well as the top-rated controllers of the initial effort and has direct application to aircraft flight control problems.

Harvey, C. A.↗
NASA NTRS1980

Primordial nucleosynthesis and Dirac's large numbers hypothesis

Consideration is given to the analysis of Falik (1979) which attempted to show that the cosmological model proposed by Canuto and Hsieh (1978) in which the gravitational constant varies with time contradicts observations of primordial helium. It is shown that the analysis was based on the assumptions that (1) the energy density of radiation in local thermodynamic equilibrium is approximately equal to the fourth power of the equilibrium temperature, where the product of the equilibrium temperature with the scale factor of the Robertson-Walker metric is constant, and (2) the gravitational constant is approximately equal to the inverse of the time even at early cosmological epochs. These assumptions are demonstrated to be invalid in the scale covariant theory of gravitation used to develop the model, thus negating the conclusion that the Canuto and Hsieh model excludes the primordial synthesis of helium.

Canuto, V.↗
NASA NTRS1983

Delta function excitation of waves in the earth's ionosphere

Excitation of the earth's ionosphere by delta function current sheets is considered, and the temporal and spatial evolution of wave packets is analyzed for a two-component collisional F2 layer. Approximations of an inverse Fourier-Laplace transform via saddle point methods provide plots of typical wave packets. These illustrate cold plasma wave theory and may be used as a diagnostic tool since it is possible to relate specific features, e.g., the frequency of a modulation envelope, to plasma parameters such as the electron cyclotron frequency. It is also possible to deduce the propagation path length and orientation of a remote radio beacon.

Vidmar, R. J.↗
DOE OSTI2022

Design-Space Exploration for Inverse-Design of Wind Turbine Blades Using Data-Driven Methods

The state-of-the-practice aerodynamic design methods for wind turbine blades is typically based on Blade-Element Momentum (BEM) theory using a pre-designed frozen family of airfoils. The airfoils are themselves typically designed using panel methods. The design of the next-generation of large flexible rotors will need to capture the non-linear aerodynamics and three-dimensional flow to reduce the levelized cost of wind energy. Data-driven methods for aerodynamic design using data generated by computational fluid dynamics offer an attractive alternative to BEM-based methods that captures the non-linear aerodynamics of the component airfoils as well as the root and tip sections. In this work, we develop and demonstrate a framework to "smartly" explore the relevant design space in combination with an appropriate automated CFD pipeline to evaluate the aerodynamics of each design. The design-space exploration framework uses appropriate perturbations to the airfoil shape and induction profile from a baseline shape in combination with the inverse-design using BEM. The resulting designs are evaluated using an automated CFD pipeline using the in-house CFD solver framework "Mercury". We perform verification and validation to establish the capability of the Mercury framework to predict the aerodynamic performance of wind turbines. The CFD simulation of the perturbed blade shapes are optimized to restart from the converged baseline simulation to reduce the computational time. Finally, we demonstrate the design-space exploration technique for the design of the outboard section and the full rotor using perturbations to the shape and operating conditions of the NREL 5-MW turbine.

aerodynamic design methods↗
DOE OSTI2020

LA17-V-InverseRadTransportProblem-PD2Kb. Final Project Report

In the inverse radiation transport problem, a radiation signal emanating from an unknown object is used to reconstruct geometric and material parameters of the object , e.g., the mass of special nuclear material (SNM), the isotopic composition of the SNM (e.g., the enrichment of 235U), the thickness of shielding, etc. The inverse radiation transport problem is one of the most fundamental and important in the emergency response mission, and has been addressed in previous NA-22 and NA-42/84 investments by using derivative-free optimization methods. Our project was aimed at (i) consolidating previous work by applying polynomial chaos expansion (PCE) for reducing significantly the number of forward model simulations required by derivative-free optimization methods; (ii) developing a general-purpose framework and stand-alone software for solving the inverse radiation transport problem by applying a new “predictive modeling” methodology (predictive modeling of coupled multi-physics systems, PM_CMPS) which enables the fusing of experimental and computational information; and (iii) developing several benchmarks (for unscattered gamma rays) for demonstrating the quantification of non-Gaussian features (e.g., skewness and kurtosis, which characterize asymmetries and long tails) of response distributions by deterministically and efficiently propagating parameter uncertainties (covariances and higher-order moments, where available) using high-order sensitivities computed by the recently developed comprehensive adjoint sensitivity analysis methodology (C-ASAM). With regard to (i), application of PCE, the most significant accomplishment of this project was an implementation of PCE into INVERSE that significantly reduced computation time for the DiffeRential Evolution Adaptive Metropolis (DREAM) and Differential Evolution (DE) methods. For inverse transport problems with measurements of neutron leakage, neutron multiplication, and neutron-induced gamma-rays, the solution times for the DREAM and DE methods were reduced by factors of 30-300, reducing run times from hours to minutes while maintaining the same accuracy as the standard (non-PCE) DREAM and DE. Speedups were further improved by exploring sparse grid quadrature sets using the Toolkit for Adaptive Stochastic Modeling and Non-Intrusive ApproximatioN (Tasmanian) toolset. An initial exploration of sparse grids indicated that further speedups factors of 5-10 are obtainable. The implementation of PCE in INVERSE is not in a form that users can easily access. With regard to (ii), solving the inverse problem using a predictive modeling paradigm, the most significant accomplishment of this project were the derivation and implementation of adjoint-based second derivatives in neutron and photon transport theory. There are two codes that compute these derivatives. SENSPG computes them for uncollided gamma rays and SENSMG computes them for neutron leakage. SENSMG is open-source code available on github. Other significant accomplishments included a stand-alone code, MULTI-PRED, that implements the predictive modeling paradigm, along with a detailed manual. The code was implemented in the existing INVERSE code for inverse problems, but a head-to-head comparison of inverse methods was not achieved. We also derived and implemented the capability to compute sensitivities for multiplicity measurements into the SENSMG code, and this capability was used in a data assimilation application, but it was not used for solving inverse problems. With regard to (iii), developing benchmarks to demonstrate the importance of high-order sensitivity and uncertainty analysis, the most significant accomplishment of this project were two test problems that showed how important second-order sensitivities are.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2025

Discrepancies between Theory and Experiment in Determining the Ionization Energy of NF 3

High-accuracy ab initio thermochemical predictions for the ionization energy of NF 3 , the barrier height (to inversion) of NF 3 + , and the dissociative ionization threshold of NF 3 to NF 2 + + F are presented and incorporated into Active Thermochemical Tables. The adiabatic ionization energy of the first ionization band of NF 3 , calculated at 12.647 ± 0.010 eV, is at odds with previous experimental interpretations by nearly 0.36 eV due to unfavorable Franck-Condon factors associated with this transition. The barrier (to inversion) height is calculated to be about 0.6 eV lower in energy than the prior interpretation, which instigates a discussion of the supposed vibrational structure of the first ionization band of NF 3 . Updated assignments of the photoelectron spectrum are proposed, and the loss in vibrational spacing on the high-energy side of the experimental ionization band is discussed. Rudimentary anharmonic Franck-Condon simulations qualitatively reproduce the broad spectral features observed in experiment.

Active Thermochemical Tables↗
DOE OSTI2023

Unconventional surface state pairs in a high-symmetry lattice with anti-ferromagnetic band-folding

Many complex magnetic structures in a high-symmetry lattice can arise from a superposition of well-defined magnetic wave vectors. These “multi-q” structures have garnered much attention because of interesting real-space spin textures such as skyrmions. However, the role multi-q structures play in the topology of electronic bands in momentum space has remained rather elusive. Here we show that the type-I anti-ferromagnetic 1q, 2q and 3q structures in an face-centered cubic sublattice with band inversion, such as NdBi, can induce unconventional surface state pairs inside the band-folding hybridization bulk gap. Our density functional theory calculations match well with the recent experimental observation of unconventional surface states with hole Fermi arc-like features and electron pockets below the Neel temperature. We further show that these multi-q structures have Dirac and Weyl nodes. Our work reveals the special role that band-folding from anti-ferromagnetism and multi-q structures can play in developing new types of surface states.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Detecting underscreening and generalized Kirkwood transitions in aqueous electrolytes

We establish the connection between the measured small angle x-ray scattering signal and the charge–charge correlations underlying Kirkwood transitions (KTs) in 1:1, 2:1, and 3:1 aqueous electrolytes. These measurements allow us to obtain underscreening lengths for bulk electrolytes independently verified by theory and simulations. Furthermore, we generalize the concept of KTs beyond those theoretically predicted for 1:1 electrolytes, which involves the inverse screening length, a 0 , and the inverse periodicity length, Q 0 . Above the KTs, we find a universal scaling of a 0 ∝ c – $\sqrt{ζ/3}$ and Q 0 ∝ c 1/3 for the studied electrolyte solutions, where ζ is the ionic strength factor.

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

The entropy of galaxy spectra: how much information is encoded?

Abstract The inverse problem of extracting the stellar population content of galaxy spectra is analysed here from a basic standpoint based on information theory. By interpreting spectra as probability distribution functions, we find that galaxy spectra have high entropy, thus leading to a rather low effective information content. The highest variation in entropy is unsurprisingly found in regions that have been well studied for decades with the conventional approach. We target a set of six spectral regions that show the highest variation in entropy – the 4000 Å break being the most informative one. As a test case with real data, we measure the entropy of a set of high-quality spectra from the Sloan Digital Sky Survey, and contrast entropy-based results with the traditional method based on line strengths. The data are classified into star-forming (SF), quiescent (Q), and active galactic nucleus (AGN) galaxies, and show – independently of any physical model – that AGN spectra can be interpreted as a transition between SF and Q galaxies, with SF galaxies featuring a more diverse variation in entropy. The high level of entanglement complicates the determination of population parameters in a robust, unbiased way, and affects traditional methods that compare models with observations, as well as machine learning (especially deep learning) algorithms that rely on the statistical properties of the data to assess the variations among spectra. Entropy provides a new avenue to improve population synthesis models so that they give a more faithful representation of real galaxy spectra.

Ferreras, Ignacio (ORCID:0000000345843127)↗
DOE OSTI2022

Harmonic Generation and Inverse Cascade in the z-Pinch Driven, Preseeded Multimode, Magneto-Rayleigh-Taylor Instability

We report the magneto-Rayleigh-Taylor instability (MRTI) plays an essential role in astrophysical systems and in magneto-inertial fusion, where it is known to be an important degradation mechanism of confinement and target performance. In this Letter, we show for the first time experimental evidence of mode mixing and the onset of an inverse-cascade process resulting from the nonlinear coupling of two discrete preseeded axial modes (400- and 550 - μm wavelengths) on an Al liner that is magnetically imploded using the 20-MA, 100-ns rise-time Z Machine at Sandia National Laboratories. Four radiographs captured the temporal evolution of the MRTI. We introduce a novel unfold technique to analyze the experimental radiographs and compare the results to simulations and to a weakly nonlinear model. We find good quantitative agreement with simulations using the radiation magnetohydrodynamics code hydra. Spectral analysis of the MRTI time evolution obtained from the simulations shows evidence of harmonic generation, mode coupling, and the onset of an inverse-cascade process. The experiments provide a benchmark for future work on the MRTI and motivate the development of new analytical theories to better understand this instability.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1977

An Analytical State Transition Matrix for Orbits Perturbed by an Oblate Spheroid

An analytical state transition matrix and its inverse, which include the short period and secular effects of the second zonal harmonic, were developed from the nonsingular PS satellite theory. The fact that the independent variable in the PS theory is not time is in no respect disadvantageous, since any explicit analytical solution must be expressed in the true or eccentric anomaly. This is shown to be the case for the simple conic matrix. The PS theory allows for a concise, accurate, and algorithmically simple state transition matrix. The improvement over the conic matrix ranges from 2 to 4 digits accuracy.

Mueller, A. C.↗
NASA NTRS1980

The effect of finite turbulence spatial scale on the amplification of turbulence by a contracting stream

The turbulence downstream of a rapid contraction is calculated for the case when the turbulence scale can have the same magnitude as the mean-flow spatial scale. The approach used is based on the formulation of Goldstein (1978) for turbulence downstream of a contraction, with the added assumptions of a parallel mean flow at downstream infinity and turbulence calculated far enough downstream so that the nonuniformity of the mean flow field has decayed, and by treating the inverse contraction ratio as a small parameter. Consideration is given to the large-contraction-ratio and classical rapid-distortion theory limits, and to results at an arbitrary contraction ratio. It is shown that the amplification effect of the contraction is reduced when the spatial scale of the turbulence increases, with the upstream turbulence actually suppressed for a contraction ratio less than five and a turbulence spatial scale greater than three times the transverse dimensions of the downstream channel.

Goldstein, M. E.↗
NASA NTRS1983

Pair Production and Annihilation in Strong Magnetic Fields

Electromagnetic phenomena occurring in the presence of strong magnetic fields are currently of great interest in high-energy astrophysics. In particular, the process of pair production by single photons in the presence of fields of order 10 to the 12th power Gauss is of importance in cascade models of pulsar gamma ray emission, and may also become significant in theories of other radiation phenomena whose sources may be neutron stars (e.g., gamma ray bursts). In addition to pair production, the inverse process of pair annihilation is greatly affected by the presence of superstrong magnetic fields. The most significant departures from annihilation processes in free space are a reduction in the total rate for annihilation into two photons, a broadening of the familiar 511-keV line for annihilation at rest, and the possibility for annihilation into a single photon (which dominates the two-photon annihilation for B ( 10 the 13th power Gauss). The physics of these pair conversion processes, which is reviewed briefly, can become quite complex in the teragauss regime, and can involve calculations which are technically difficult to incorporate into models of emission mechanisms in neutron star magnetospheres. However, theoretical work, especially the case of pair annihilation, also suggests potential techniques for more direct measurements of field strengths near the stellar surface.

Daugherty, J. K.↗
NASA NTRS1983

Pair production and annihilation in strong magnetic fields

Electromagnetic phenomena occurring in the presence of strong magnetic fields are currently of great interest in high-energy astrophysics. In particular, the process of pair production by single photons in the presence of fields of order 10 to the 12th power Gauss is of importance in cascade models of pulsar gamma ray emission, and may also become significant in theories of other radiation phenomena whose sources may be neutron stars (e.g., gamma ray bursts). In addition to pair production, the inverse process of pair annihilation is greatly affected by the presence of superstrong magnetic fields. The most significant departures from annihilation processes in free space are a reduction in the total rate for annihilation into two photons, a broadening of the familiar 511-keV line for annihilation at rest, and the possibility for annihilation into a single photon which dominates the two-photon annihilation for B (10 to 13th power Gauss) The physics of these pair conversion processes, which is reviewed briefly, can become quite complex in the teragauss regime, and can involve calculations which are technically difficult to incorporate into models of emission mechanisms in neutron star magnetospheres. However, theoretical work, especially the case of pair annihilation, also suggests potential techniques for more direct measurements of field strengths near the stellar surface.

Daugherty, J. K.↗