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At least 1,279 records · Page 71

Parameter distribution mapping in a gas turbine engine

A profile map of parameter values in a region is determined based on average values along linear paths through the region. In one example, a temperature map of a region of a gas turbine engine is created based on time-of-flight measurements from acoustic transceiver pairs arranged circumferentially around the region. A speed of sound for each transceiver pair is determined based on the time-of-flight measurements. An average temperature along each path is estimated from the time of flight, and the profile map is computed from the average temperatures. The profile map may be computed using a polynomial approximation technique, a grid optimization technique or a basis function technique.

42 ENGINEERING↗

Wiener Filter Deconvolution for Analog Signals

This project explores the use of Wiener deconvolution to recover an original signal that has been distorted by a known transfer function and by noise. A simulated Gaussian pulse was used as the test signal, and a transfer function was applied in the frequency domain to model the system distortion. Controlled noise was then introduced to approximate real-world signal degradation. A Wiener filter was implemented to reverse the effects of the transfer function while minimizing the influence of noise. The recovered signal was compared with the original pulse to evaluate the effectiveness of the filter. The results demonstrate that Wiener deconvolution offers a stable and effective approach to signal recovery, balancing complete transfer function inversion and noise suppression.

Campbell, Savanna [Fermilab]↗

Monte Carlo calculation and verification of the geometrical factors for the NPDGamma experiment

The NPDGamma experiment measures the parity-violating asymmetry in gamma-ray emission in the capture of polarized neutrons on liquid parahydrogen. The sensitivity to the asymmetry for each detector in the array is used as a parameter in the extraction of the physics asymmetry from the measured data. The detector array is approximately cylindrically symmetric around the target and a step-wise sinusoidal function has been used for the sensitivity in the previous iteration of the NPDGamma experiment, but deviations from cylindrical symmetry necessitate the use of a Monte Carlo model to determine corrections to the geometrical factors. For the calculations, source code modifications to MCNPX were done in order to calculate the sensitivity of each cesium iodide detector to the physics asymmetry. We describe the MCNPX model and results from calculations and how the results are validated through measurement of the parity violating asymmetry of gamma-rays from neutron capture on chlorine.

Grammer, K. B.↗

Approximate analytic solutions to coupled nonlinear Dirac equations

Here, we consider the coupled nonlinear Dirac equations (NLDEs) in 1+11+1 dimensions with scalar–scalar self-interactions g 1 2 /2($\bar{ψ}$ψ) 2 + g 2 2 /2($\bar{Φ}$Φ) 2 + g 2 3 ($\bar{ψ}$ψ)($\bar{Φ}$Φ) as well as vector–vector interactions g 1 2 /2($\bar{ψ}$γμψ)($\bar{ψ}$γμψ) + g 2 2 /2($\bar{Φ}$γμΦ)($\bar{Φ}$γμΦ) + g 2 3 ($\bar{ψ}$γμψ)($\bar{Φ}$γμΦ). Writing the two components of the assumed rest frame solution of the coupled NLDE equations in the form ψ=e –iω1t R 1 cosθ,R 1 sinθΦ=e –iω2t R 2 cosη,R 2 sinη, and assuming that θ(x),η(x) have the same functional form they had when g3 = 0, which is an approximation consistent with the conservation laws, we then find approximate analytic solutions for Ri(x) which are valid for small values of g 3 2 /g 2 2 and g 3 2 /g 1 2 . In the nonrelativistic limit we show that both of these coupled models go over to the same coupled nonlinear Schrödinger equation for which we obtain two exact pulse solutions vanishing at x → ±∞.

97 MATHEMATICS AND COMPUTING↗

A comparison of QTP functionals against coupled-cluster methods for EAs of small organic molecules

EA-EOM-CCSD electron affinities and LUMO energies of various Kohn–Sham density functional theory (DFT) methods are calculated for an a priori IP benchmark set of 64 small, closed-shell molecules. The purpose of these calculations was to investigate whether the QTP KS-DFT functionals can emulate EA-EOM-CC with only a mean-field approximation. We show that the accuracy of DFT—relative to CCSD—improves significantly when elements of correlated orbital theory are introduced into the parameterization to define the QTP family of functionals. In particular, QTP(02), which has only a single range separation parameter, provides results accurate to a MAD of <0.15 eV for the whole set of 64 molecules compared to EA-EOM-CCSD, far exceeding the results from the non-QTP family of density functionals.

Chemistry↗

Measuring neutrino mass imprinted on the anisotropic galaxy clustering

The anisotropic galaxy clustering of large scale structure observed by the Baryon Oscillation Spectroscopic Survey Data Release 11 is analyzed to probe the sum of neutrino masses in the small m {sub ν} ∼< 1 eV limit in which the early broadband shape determined before the last scattering surface is immune from the variation of m {sub ν}. The signature of m {sub ν} is imprinted on the altered shape of the power spectrum at later epoch, which provides an opportunity to access the non-trivial m {sub ν} through the measured anisotropic correlation function in redshift space (hereafter RSD instead of Redshift Space Distortion). The non-linear RSD corrections with massive neutrinos in the quasi linear regime are approximately estimated using one-loop order terms. We suggest an approach to probe m {sub ν} simultaneously with all other distance measures and coherent growth functions, exploiting this deformation of the early broadband shape of the spectrum at later epoch. If the origin of cosmic acceleration is unknown, m {sub ν} is poorly determined after marginalizing over all other observables. However, we find that the measured distances and coherent growth functions are minimally affected by the presence of mild neutrino mass. Although the standard model of cosmic acceleration is assumed to be the cosmological constant, the constraint on m {sub ν} is little improved. Interestingly, the measured Cosmic Microwave Background (hereafter CMB) distance to the last scattering surface sharply slices the degeneracy between the matter content and m {sub ν}, and the m {sub ν} is observed to be m {sub ν} = 0.19{sup +0.28}{sub −0.17} eV which is different from massless neutrino at 68% confidence.

79 ASTRONOMY AND ASTROPHYSICS↗

Properties of a potential energy matrix in oscillator basis

Matrix elements of potential energy are examined in detail. We consider a model problem — a particle in a central potential. The most popular forms of central potential are taken up, namely, square-well potential, Gaussian, Yukawa and exponential potentials. We study eigenvalues and eigenfunctions of the potential energy matrix constructed with oscillator functions. It is demonstrated that eigenvalues coincide with the potential energy in coordinate space at some specific discrete points. We establish approximate values for these points. It is also shown that the eigenfunctions of the potential energy matrix are the expansion coefficients of the spherical Bessel functions in a harmonic oscillator basis. We also demonstrate a close relation between the separable approximation and L{sup 2} basis (J-matrix) method for the quantum theory of scattering.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

The Langdon effect in laser plasmas: Absorption and conduction

A plasma heated by inverse bremsstrahlung absorption of laser light develops a non-Maxwellian electron distribution function, called the Langdon effect [A. B. Langdon, Phys. Rev. Lett. 44, 575 (1980)]. These non-Maxwellian distributions are sufficiently long-lived to impact the absorption processes itself as well as the transport of heat by electrons. The theory of the Langdon effect in a homogeneous plasma is reviewed to clarify some aspects of Langdon's derivation as well as to confirm that the widely used super-Gaussian approximation works fairly well to describe the shape of the distribution function and reduction of the absorption rate. The Langdon effect on thermal conduction in an inhomogeneous plasma is developed by considering perturbations in a homogeneous absorbing plasma, which develops a heat flux due to both temperature and density gradients. A practical theory of the heat flux is developed by fitting the results of Vlasov–Fokker–Planck simulations, which avoids several approximations that compromised the usefulness of past theoretical predictions, most critically, the effect of electron–electron collisions on the fluxes. The present fits parameterize the coefficients of the temperature gradient (thermal conductivity) and the density gradient for a plasma of any ionization state and for any laser intensity where the theory of the Langdon effect remains locally valid. It is expected that this generalized theory of heat flow in an absorbing plasma will improve the predictive capability of radiation-hydrodynamics simulations of laser-produced plasmas, especially those formed in inertial confinement fusion experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Primary $\gamma$-ray intensities and $\gamma$-strength functions from discrete two-step $\gamma$-ray cascades in radiative proton-capture experiments

Background: Reaction rates of radiative capture reactions can play a crucial role in the nucleosynthesis of heavy nuclei in explosive stellar environments. These reaction rates depend strongly on $\gamma$-ray decay widths in the reaction products, which are, for nonresonant capture reactions at high excitation energies, derived from the $\gamma$-ray strength function and the nuclear level density. Recently, the ratio method was applied to primary $\gamma$ rays observed from ($\textit{d, p}$) reactions and nuclear resonance fluorescence measurements to extract the dipole strength in atomic nuclei and to test the generalized Brink-Axel hypothesis. Purpose: The purpose of this work is to apply the ratio method to primary $\gamma$-ray intensities of the 63,65 Cu($\textit{p},\gamma$) reactions to extract $\gamma$-ray strength information on the nuclei 64,66 Zn. Here, the impact of spin distribution, total $\gamma$-ray decay widths, level densities, and width fluctuations on the application of the ratio method will be discussed. Additionally, by comparing the relative $\gamma$-ray strength at different excitation energies, conclusions on the validity of the generalized Brink-Axel hypothesis can be made. Method: The radiative proton capture reaction measurements have been performed at the HORUS $\gamma$-ray spectrometer of the University of Cologne at one excitation energy for each reaction. Primary $\gamma$-ray intensities have been determined by normalizing secondary $\gamma$-ray transitions in two-step cascades using their absolute branching ratio. The ratio method was applied to the measured primary $\gamma$-ray intensities as well as to previous measurements by Erlandsson et al. at different excitation energies. Results: The relative strength function curve for 64 Zn from our measurement shows no significant deviation from the previous measurement at a different excitation energy. The same is true for 66 Zn where both measurements were at almost the same excitation energy. Absolute $\gamma$-strength function values have been obtained by normalizing the relative curves to quasiparticle random phase approximation calculations because of the absence of experimental data in the respective energy region. Conclusion: The generalized Brink-Axel hypothesis, i.e., the independence of the strength function on the excitation energy, seems to hold in the studied energy region and nuclei. The method to obtain primary $\gamma$-ray intensities from two-step cascade spectra was shown to be a valuable and sensitive tool although its uncertainties are connected to the knowledge of the low-energy level scheme of the investigated nucleus. The scaling in the ratio method should be taken with care, because the relative strength is not a simple sum of $f_{E1}$ and $f_{M1}$ but a somewhat complex linear combination dependent on the excitation energy of the nucleus.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Gauge constrained algorithm of variational discrete action theory at N = 3 for the multiorbital Hubbard model

The recently developed variational discrete action theory (VDAT) provides a systematic variational approach to the ground state of the quantum many-body problem, where the quality of the solution is controlled by an integer N, and increasing N monotonically approaches the exact solution. VDAT can be exactly evaluated in the d = ∞ multiorbital Hubbard model using the self-consistent canonical discrete action theory (SCDA), which requires a self-consistency condition for the integer time Green's functions. Previous work demonstrates that N = 3 accurately captures multiorbital Mott/Hund physics at a cost similar to the Gutzwiller approximation. Here we employ a gauge constraint to automatically satisfy the self-consistency condition of the SCDA at N = 3, yielding an even more efficient algorithm with enhanced numerical stability. We derive closed form expressions of the gauge constrained algorithm for the multiorbital Hubbard model with general density-density interactions, allowing VDAT at N = 3 to be straightforwardly applied to the seven-orbital Hubbard model. We present results and a performance analysis using N = 2 and N = 3 for the SU⁡(2⁢N orb ) Hubbard model in d = ∞ with N orb = 2–8, and compare to numerically exact dynamical mean-field theory solutions where available. Finally, the developments in this work will greatly facilitate the application of VDAT at N = 3 to strongly correlated electron materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Machine learning the spectral function of a hole in a quantum antiferromagnet

Understanding charge motion in a background of interacting quantum spins is a fundamental problem in quantum many-body physics. The most extensively studied model for this problem is the so-called t-t'-t''-J model, where the determination of the parameter t' in the context of cuprate superconductors is challenging. Here we present a theoretical study of the spectral functions of a mobile hole in the t-t'-t''-J model using two machine-learning techniques: K-nearest neighbor regression (KNN) and a feed-forward neural network (FFNN). We employ the self-consistent Born approximation to generate a dataset of about 1.3 x 10 5 spectral functions. Here we show that, for the forward problem, both methods allow for the accurate and efficient prediction of spectral functions, allowing, e.g., rapid searches through parameter space. Furthermore, we find that for the inverse problem (inferring Hamiltonian parameters from spectra), the FFNN can, but the KNN cannot, accurately predict the model parameters using merely the density of states. Our results suggest that it may be possible to use deep-learning methods to predict materials parameters from experimentally measured spectral functions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Tailoring the Electronic Structures and Spectral Properties of ZnO with Irradiation Defects Generated Under Intense Electronic Excitation: A Combined Experimental and DFT Approach

Here, the relationship between the composition of the internal defect states, spectral properties, and correlated electronic structures of wurtzite zinc oxide (ZnO) crystals under 645 MeV Xe 35+ irradiation is systematically investigated, employing experimental characterizations combined with first-principle calculations. Based on the ion irradiation-induced thermal expansion and relaxation processes, the high concentration of vacancy/interstitial defects produced from the transient disordered phase in molten track states trigger photoelectric changes, as follows: i) the generation of internal defect states effectively reduces the intrinsic bandgap (3.25 eV → 2.66 eV); ii) a large number of defective active sites inhibits the recombination between electron–hole pairs, causing dark conductance and photoconductance to increase with increasing damage levels until optimal fluence is achieved. Based on the density functional theory (DFT) with the GGA + U (GGA = generalized gradient approximation) method, the defective models associated with the different electronic structures, density of states, formation energy, and the nature of the chemical bonding are established. The narrowing of the bandgap observed experimentally and the enhancement of carrier concentration originating from the internal electron defect states are qualitatively verified, therefore laying the foundation for designing future nanoscale photoelectronic devices and microelectronics applications.

36 MATERIALS SCIENCE↗

Photoelectron spectra of copper oxide cluster anions from first principles methods

We present results and analyses for the photoelectron spectra of small copper oxide cluster anions (CuO – , CuO – 2 , CuO – 3 , and Cu 2 O – ). The spectra are computed using various techniques, including density functional theory (DFT) with semi-local, global hybrid, and optimally tuned range-separated hybrid functionals, as well as many-body perturbation theory within the GW approximation based on various DFT starting points. The results are compared with each other and with the available experimental data. We conclude that as in many metal-organic systems, self-interaction errors are a major issue that is mitigated by hybrid functionals. However, these need to be balanced against a strong role of non-dynamical correlation—especially in smaller, more symmetric systems—where errors are alleviated by semi-local functionals. In conclusion, the relative importance of the two phenomena, including practical ways of balancing the two constraints, is discussed in detail.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Discrete Empirical Interpolation Method Based Dynamic Load Model Reduction

Dynamic load models add significant complexity to bulk power system time-domain simulations. The complexity is due to the large number of ordinary differential equations (ODEs) introduced by the dynamic load components such as induction motors. It is challenging to derive reduced-order models (ROMs) for dynamic loads due to the nonlinear functions in their governing equations. This paper applies the discrete empirical interpolation method enhanced proper orthogonal decomposition (DEIM-POD) to approximate the full dynamic load model with the ROM that minimizes the projection error of the nonlinear functions in dynamic load ODEs onto their dominant modes. This approach only requires evaluation of nonlinear functions at selected observation points. The observation points selected by DEIM also provide information for screening critical load buses where dynamic load model parameters contribute the most to the accuracy of ROM across multiple contingencies. The proposed approach is validated on IEEE 9-bus, WECC 179-bus and 2384-bus Polish systems.

bulk power system↗

Evolution of in-medium baryon-baryon scattering cross sections and stiffness of dense nuclear matter from Bayesian analyses of FOPI proton-flow excitation functions

Within a Bayesian statistical framework using a Gaussian process (GP) emulator for an isospin-dependent Boltzmann-Uehling-Uhlenbeck (IBUU) transport model simulator of heavy-ion reactions with momentum-independent Skyrme interactions, we infer from the proton directed and elliptical flow in mid-central Au + Au reactions, measured at beam energies from 150 to 1200 MeV/nucleon by the FOPI Collaboration, the posterior probability distribution functions (PDFs) of the in-medium baryon-baryon scattering cross section (BBSCS) modification factor 𝑋 (with respect to their free-space values) and the stiffness parameter 𝐾 of dense nuclear matter. Here, we find that the most probable value of 𝑋 evolves from around 0.7 to 1.0 as the beam energy 𝐸 beam /𝐴 increases. On the other hand, the posterior PDF⁡(𝐾) may have dual peaks having roughly the same height or extended shoulders at high 𝐾 values. More quantitatively, the posterior PDF⁡(𝐾) changes from having a major peak around 220 MeV, characterizing a soft EOS in the reaction at 𝐸 beam /𝐴 = 150 MeV, to one that peaks around 320 MeV, indicating a stiff EOS in the reactions at 𝐸 beam /𝐴 higher than about 600 MeV. The transition from soft to stiff happens in mid-central Au + Au reactions at beam energies around 250 MeV/nucleon in which 𝐾 = 220 MeV and 𝐾 = 320 MeV are approximately equally probable. Altogether, the FOPI proton-flow excitation function data indicate a gradual hardening of hot and dense nuclear matter as its density and temperature increase in reactions with higher beam energies.

nuclear matter↗

Computational modeling of mixed-ligand cobalt complexes with o-quinone derivative of corannulene

The structure and energy characteristics of isomers of electrically neutral adducts of tetracoordinate cobalt complexes with o-quinone derivative of corannulene were studied quantum chemically within the density functional theory (DFT) in the UB3LYP*/6-311++G(d,p) approximation. It was shown that the framework rigidity of the redox-active ligand favors convergence of the energy levels of the high-spin and low-spin isomers of the complexes under study as compared to the o-benzoquinone-containing analogues. At the same time, steric strain in the corannulene moiety causes the stability of the adducts to reduce. A compound characterized by high stabilization energy and the ability to switch its spin states via valence tautomeric rearrangements was found by systematic variation of structural parameters of cobalt bis(chelate).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Approximation of the characteristics of ion drift in parent gas

The drift velocities of noble-gas and mercury ions in a constant homogeneous electric field are calculated using Monte Carlo simulations. The ion mobility is analyzed as a function of the field strength and gas temperature. The fitting parameters for calculating the drift velocity by the Frost formula at gas temperatures of 4.2, 77, 300, 1000, and 2000 K are obtained. A general approximate formula for the drift velocity as a function of the reduced field and gas temperature is derived.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗