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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Internal ellipsoidal estimates of reachable set of impulsive control systems

A problem of estimating reachable sets of linear impulsive control system with uncertainty in initial data is considered. The impulsive controls in the dynamical system belong to the intersection of a special cone with a generalized ellipsoid both taken in the space of functions of bounded variation. Assume that an ellipsoidal state constraints are imposed. The algorithms for constructing internal ellipsoidal estimates of reachable sets for such control systems and numerical simulation results are given.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

On the estimation of the attainability set of nonlinear control systems

Analysis of the attainability set and construction of its estimates greatly facilitates the solution of a variety of problems in mathematical control theory. In the paper, the problem of boundedness of the integral funnel of nonlinear controlled system is considered. Some estimates of the attainability sets for a nonlinear controlled system are presented. Theorems on the boundedness of considered integral funnels are proved.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Efficient measurement of point-to-set correlations and overlap fluctuations in glass-forming liquids

Cavity point-to-set correlations are real-space tools to detect the roughening of the free-energy landscape that accompanies the dynamical slowdown of glass-forming liquids. Measuring these correlations in model glass formers remains, however, a major computational challenge. Here, we develop a general parallel-tempering method that provides orders-of-magnitude improvement for sampling and equilibrating configurations within cavities. We apply this improved scheme to the canonical Kob-Andersen binary Lennard-Jones model for temperatures down to the mode-coupling theory crossover. Most significant improvements are noted for small cavities, which have thus far been the most difficult to study. This methodological advance also enables us to study a broader range of physical observables associated with thermodynamic fluctuations. We measure the probability distribution of overlap fluctuations in cavities, which displays a non-trivial temperature evolution. The corresponding overlap susceptibility is found to provide a robust quantitative estimate of the point-to-set length scale requiring no fitting. By resolving spatial fluctuations of the overlap in the cavity, we also obtain quantitative information about the geometry of overlap fluctuations. We can thus examine in detail how the penetration length as well as its fluctuations evolve with temperature and cavity size.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

On the geometric dependence of the molecular dipole polarizability in water: A benchmark study of higher-order electron correlation, basis set incompleteness error, core electron effects, and zero-point vibrational contributions

In this work, we investigate how geometric changes influence the static dipole polarizability ($α$) of a water molecule by explicitly computing the corresponding dipole polarizability surface (DPS) across 3125 total (1625 symmetry-unique) geometries using linear response coupled cluster theory including single, double, and triple excitations (LR-CCSDT) and the doubly augmented triple-$ζ$ basis set (d-aug-cc-pVTZ). Analytical formulae based on power series expansions of this $ab initio$ surface are generated using linear least-squares analysis and provide highly accurate estimates of this quantity as a function of molecular geometry (i.e., bond and angle variations) in a computationally tractable manner. An additional database, which consists of 25 representative molecular geometries and incorporates a more thorough treatment of both basis sets and core electron effects, is provided as a current benchmark for this quantity and the corresponding leading-order $C_6$ dispersion coefficient. This database has been utilized to assess the importance of these effects as well as the relative accuracy that can be obtained using several quantum chemical methods and a library of density functional approximations. In addition to high-level electron correlation methods (like CCSD) and our analytical least-squares formulae, we find that the SCAN0, PBE0, MN15, and B97-2 hybrid functionals yield the most accurate descriptions of the molecular polarizability tensor in H 2 O. Using first-order perturbation theory, we compute the zero-point vibrational correction to $α$ at the CCSDT/d-aug-cc-pVTZ level and find that this correction contributes approximately 3% to the isotropic ($α$ iso ) and nearly 50% to the anisotropic ($α$ aniso ) polarizability values. In doing so, we find that $α$ iso = 9.8307 bohr 3 , which is in excellent agreement with the experimental value of 9.83 ± 0.02 bohr 3 provided by Russell and Spackman. The DPS reported herein provides a benchmark-quality quantum mechanical estimate of this fundamental quantity of interest and should find extensive use in the development (and assessment) of next-generation force fields and machine-learning based approaches for modeling water in complex condensed-phase environments.

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

The convergence of double Fourier-Haar series over homothetic copies of sets

The paper is concerned with the convergence of double Fourier- Haar series with partial sums taken over homothetic copies of a given bounded set W⊂R{sub +}{sup 2} containing the intersection of some neighbourhood of the origin with R{sub +}{sup 2}. It is proved that for a set W from a fairly broad class (in particular, for convex W) there are two alternatives: either the Fourier-Haar series of an arbitrary function f∈L([0,1]{sup 2}) converges almost everywhere or Lln{sup +} L([0,1]{sup 2}) is the best integral class in which the double Fourier-Haar series converges almost everywhere. Furthermore, a characteristic property is obtained, which distinguishes which of the two alternatives is realized for a given W. Bibliography: 12 titles. (paper)

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Rayleigh–Taylor instabilities in high-energy density settings on the National Ignition Facility

Here, the Rayleigh–Taylor (RT) instability occurs at an interface between two fluids of differing density during an acceleration. These instabilities can occur in very diverse settings, from inertial confinement fusion (ICF) implosions over spatial scales of ~10 –3 – 10 –1 cm (10–1,000 μm) to supernova explosions at spatial scales of ~10 12 cm and larger. We describe experiments and techniques for reducing (“stabilizing”) RT growth in high-energy density (HED) settings on the National Ignition Facility (NIF) at Lawrence Livermore National Laboratory. Three unique regimes of stabilization are described: ( i ) at an ablation front, ( ii ) behind a radiative shock, and ( iii ) due to material strength. For comparison, we also show results from nonstabilized “classical” RT instability evolution in HED regimes on the NIF. Examples from experiments on the NIF in each regime are given. These phenomena also occur in several astrophysical scenarios and planetary science.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Solving independent set problems with photonic quantum circuits

An independent set (IS) is a set of vertices in a graph such that no edge connects any two vertices. In adiabatic quantum computation [E. Farhi, et al ., Science 292, 472–475 (2001); A. Das, B. K. Chakrabarti, Rev. Mod. Phys. 80, 1061–1081 (2008)], a given graph G ( V , E ) can be naturally mapped onto a many-body Hamiltonian H IS G ( V , E ) , with edges E being the two-body interactions between adjacent vertices V . Thus, solving the IS problem is equivalent to finding all the computational basis ground states of H IS G ( V , E ) . Very recently, non-Abelian adiabatic mixing (NAAM) has been proposed to address this task, exploiting an emergent non-Abelian gauge symmetry of H IS G ( V , E ) [B. Wu, H. Yu, F. Wilczek, Phys. Rev. A 101, 012318 (2020)]. Here, we solve a representative IS problem G ( 8 , 7 ) by simulating the NAAM digitally using a linear optical quantum network, consisting of three C-Phase gates, four deterministic two-qubit gate arrays (DGA), and ten single rotation gates. The maximum IS has been successfully identified with sufficient Trotterization steps and a carefully chosen evolution path. Remarkably, we find IS with a total probability of 0.875(16), among which the nontrivial ones have a considerable weight of about 31.4%. Our experiment demonstrates the potential advantage of NAAM for solving IS-equivalent problems.

Science & Technology - Other Topics↗
DOE OSTI2014

Optimization Method to Branch and Bound Large SBO State Spaces Under Dynamic Probabilistic Risk Assessment via use of LENDIT Scales and S2R2 Sets

Traditional Probabilistic Risk Assessment (PRA) methods have been developed and are quite effective in evaluating risk associated with complex systems, but lack the capability to evaluate complex dynamic systems. These time and energy scales associated with the transient may vary as a function of transition time to a different physical state. Dynamic PRA (DPRA) methods provide a more rigorous analysis of complex dynamic systems, while complete, results in issues associated with combinatorial explosion. In order to address the combinatorial complexity arising from the number of possible state configurations and discretization of transition times, a characteristic scaling metric (LENDIT – length, energy, number, distribution, information and time) is proposed as a means to describe systems uniformly and thus provide means to describe relational constraints expected in the dynamics of a complex (coupled) systems. Thus when LENDIT is used to characterize four sets – ‘state, system, resource and response’ (S2R2) – describing reactor operations (normal and off-normal), LENDIT and S2R2 in combination have the potential to ‘branch and bound’ the state space investigated by DPRA. In this paper we introduce the concept of LENDIT scales and S2R2 sets applied to a branch-and-bound algorithm and apply the methods to a station black out transient (SBO).

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2014

BICEP2. II. Experiment and three-year data set

We report on the design and performance of the BICEP2 instrument and on its three-year data set. BICEP2 was designed to measure the polarization of the cosmic microwave background (CMB) on angular scales of 1°-5°(ℓ = 40-200), near the expected peak of the B-mode polarization signature of primordial gravitational waves from cosmic inflation. Measuring B-modes requires dramatic improvements in sensitivity combined with exquisite control of systematics. The BICEP2 telescope observed from the South Pole with a 26 cm aperture and cold, on-axis, refractive optics. BICEP2 also adopted a new detector design in which beam-defining slot antenna arrays couple to transition-edge sensor (TES) bolometers, all fabricated on a common substrate. The antenna-coupled TES detectors supported scalable fabrication and multiplexed readout that allowed BICEP2 to achieve a high detector count of 500 bolometers at 150 GHz, giving unprecedented sensitivity to B-modes at degree angular scales. After optimization of detector and readout parameters, BICEP2 achieved an instrument noise-equivalent temperature of 15.8 μK√s. The full data set reached Stokes Q and U map depths of 87.2 nK in square-degree pixels (5.'2 μK) over an effective area of 384 deg{sup 2} within a 1000 deg{sup 2} field. These are the deepest CMB polarization maps at degree angular scales to date. The power spectrum analysis presented in a companion paper has resulted in a significant detection of B-mode polarization at degree scales.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Statistics of dark matter halos in the excursion set peak framework

We derive approximated, yet very accurate analytical expressions for the abundance and clustering properties of dark matter halos in the excursion set peak framework; the latter relies on the standard excursion set approach, but also includes the effects of a realistic filtering of the density field, a mass-dependent threshold for collapse, and the prescription from peak theory that halos tend to form around density maxima. We find that our approximations work excellently for diverse power spectra, collapse thresholds and density filters. Moreover, when adopting a cold dark matter power spectra, a tophat filtering and a mass-dependent collapse threshold (supplemented with conceivable scatter), our approximated halo mass function and halo bias represent very well the outcomes of cosmological N-body simulations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Mock data sets for the Eboss and DESI Lyman-α forest surveys

We present a publicly-available code to generate sets of mock Lyman-α (Lyα) forest data that have realistic large-scale correlations including those due to the Baryonic Acoustic Oscillations (BAO). The primary purpose of these mocks is to test the analysis procedures of the Extended Baryon Oscillation Survey (eBOSS) and the Dark Energy Spectroscopy Instrument (DESI) surveys. The transmitted flux fraction, F(λ), of background quasars due to Lyα absorption in the intergalactic medium (IGM) is simulated using the Fluctuating Gunn-Petterson Approximation (FGPA) applied to Gaussian random fields produced through the use of fast Fourier transforms (FFT). The output includes the IGM-Lyα transmitted flux fraction along quasar lines of sight and a catalog of high-column-density systems appropriately placed at high-density regions of the IGM. This output serves as input to additional code that superimposes the IGM tranmission on realistic quasar spectra, adds absorption by high-column-density systems and metals, and simulates instrumental transmission and noise. Redshift space distortions (RSD) of the flux correlations are implemented by including the large-scale velocity-gradient field in the FGPA resulting in a correlation function of F(λ) that can be accurately predicted. One hundred realizations have been produced over the 14,000 deg 2 DESI survey footprint with 100 quasars per deg 2 . The analysis of these realizations shows that the correlations of F(λ) follows the prediction within the accuracy of eBOSS survey. Here, the most time-consuming part of the mock production occurs before application of the FGPA, and the existing pre-FGPA forests can be used to easily produce new mock sets with modified redshift-dependent bias parameters or observational conditions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Simulations of tokamak boundary plasma turbulence transport in setting the divertor heat flux width

The BOUT++ code has been used to simulate edge plasma electromagnetic (EM) turbulence and transport, and to study the role of EM turbulence in setting the scrape-off layer (SOL) heat flux width λ q . More than a dozen tokamak discharges from C-Mod, DIII-D, EAST, ITER and CFETR have been simulated with encouraging success. The parallel electron heat fluxes onto the target from the BOUT++ simulations of C-Mod, DIII-D, and EAST follow the experimental heat flux width scaling of the inverse dependence on the poloidal magnetic field. Further turbulence statistics analysis shows that the blobs are generated near the pedestal pressure peak gradient region inside the separatrix and contribute to the transport of the particle and heat in the SOL region. Transport simulations indicate two distinct regimes: drift dominant regime and turbulence dominant regime. Goldston's heuristic drift-based (HD) model yields a consistent divertor heat flux width in the drift dominant regime. For C-Mod enhanced D α H-mode discharges, drifts and turbulence are competing in setting the divertor heat flux width, possibly due to its compact machine size and good pedestal confinement. The simulations for ITER and CFETR indicate that divertor heat flux width λ q of the future machines may no longer follows the 1/B pol,OMP HD-based empirical (Eich) scalings and the HD model gives a pessimistic limit of divertor heat flux width. The simulation results show a transition from a drift dominant regime to a turbulence dominant regime from current machines to future machines such as ITER and CFETR for two reasons. (1) The magnetic drift-based radial transport decreases due to large CFETR and ITER machine sizes. (2) The SOL turbulence thermal diffusivity increases due to larger turbulent fluxes ejected from the pedestal into the SOL when operating in a different pedestal structure, from an ELM-free H-mode pedestal regime to a small and grassy ELM regime.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

ABACUSSUMMIT : a massive set of high-accuracy, high-resolution N -body simulations

We present the public data release of the AbacusSummit cosmological N-body simulation suite, produced with the Abacus N-body code on the Summit supercomputer of the Oak Ridge Leadership Computing Facility. Abacus achieves $\mathcal {O}(10^{-5})$ median fractional force error at superlative speeds, calculating 70M particle updates per second per node at early times, and 45M particle updates per second per node at late times. The simulation suite totals roughly 60 trillion particles, the core of which is a set of 139 simulations with particle mass $2\times 10^{9}\, h^{-1}\, \mathrm{M}_\odot$ in box size $2\, h^{-1}\, \mathrm{Gpc}$. The suite spans 97 cosmological models, including Planck 2018, previous flagship simulation cosmologies, and a linear derivative and cosmic emulator grid. A subsuite of 1883 boxes of size $500\, h^{-1}\, \mathrm{Mpc}$ is available for covariance estimation. AbacusSummit data products span 33 epochs from z = 8 to 0.1 and include light cones, full particle snapshots, halo catalogues, and particle subsets sampled consistently across redshift. AbacusSummit is the largest high-accuracy cosmological N-body data set produced to date.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

NuGrid stellar data set – II. Stellar yields from H to Bi for stellar models with MZAMS = 1–25 M⊙ and Z = 0.0001–0.02

We provide here a significant extension of the NuGrid Set 1 models in mass coverage and towards lower metallicity, adopting the same physics assumptions. The combined data set now includes the initial masses M ZAMS /M ⊙ = 1, 1.65, 2, 3, 4, 5, 6, 7, 12, 15, 20, 25 for Z = 0.02, 0.01, 0.006, 0.001, 0.0001 with α-enhanced composition for the lowest three metallicities. These models are computed with the MESA stellar evolution code and are evolved up to the AGB, the white dwarf stage, or until core collapse. The nucleosynthesis was calculated for all isotopes in post-processing with the NuGrid MPPNP code. Explosive nucleosynthesis is based on semi-analytic 1D shock models. Metallicity-dependent mass-loss, convective boundary mixing in low- and intermediate-mass models and H and He core burning massive star models are included. Convective O-C shell mergers in some stellar models lead to the strong production of odd-Z elements P, Cl, K, and Sc. In AGB models with hot dredge-up, the convective boundary mixing efficiency is reduced to accommodate for its energetic feedback. In both low-mass and massive star models at the lowest metallicity, H-ingestion events are observed and lead to i-process nucleosynthesis and substantial 15 N production. Finally, complete yield data tables, derived data products and online analytic data access are provided.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Quantum Hamiltonian algorithms for maximum independent sets

ABSTRACT We compare two quantum Hamiltonian algorithms that address the maximum independent set problem: one based on the emergent non-Abelian gauge matrix in adiabatic evolution of an energetically isolated manifold of states; the other based on designed application of single-qubit operations. We demonstrate that they are mathematically equivalent in the sense that one is the other’s interaction picture. Despite their mathematical equivalence, our numerical simulations show significant differences between them in performance, which is explained analytically. Intriguingly, this equivalence unveils that the PXP model, recently prominent in quantum dynamics research, can be viewed as quantum diffusion over the median graph of all independent sets governed by the non-Abelian gauge matrix.

Science & Technology - Other Topics↗
DOE OSTI2020

Disentangling Sources of Gene Tree Discordance in Phylogenomic Data Sets: Testing Ancient Hybridizations in Amaranthaceae s.l

Gene tree discordance in large genomic data sets can be caused by evolutionary processes such as incomplete lineage sorting and hybridization, as well as model violation, and errors in data processing, orthology inference, and gene tree estimation. Species tree methods that identify and accommodate all sources of conflict are not available, but a combination of multiple approaches can help tease apart alternative sources of conflict. Here, using a phylotranscriptomic analysis in combination with reference genomes, we test a hypothesis of ancient hybridization events within the plant family Amaranthaceae s.l. that was previously supported by morphological, ecological, and Sanger-based molecular data. The data set included seven genomes and 88 transcriptomes, 17 generated for this study. We examined gene-tree discordance using coalescent-based species trees and network inference, gene tree discordance analyses, site pattern tests of introgression, topology tests, synteny analyses, and simulations. We found that a combination of processes might have generated the high levels of gene tree discordance in the backbone of Amaranthaceae s.l. Furthermore, we found evidence that three consecutive short internal branches produce anomalous trees contributing to the discordance. Overall, our results suggest that Amaranthaceae s.l. might be a product of an ancient and rapid lineage diversification, and remains, and probably will remain, unresolved. This work highlights the potential problems of identifiability associated with the sources of gene tree discordance including, in particular, phylogenetic network methods. Our results also demonstrate the importance of thoroughly testing for multiple sources of conflict in phylogenomic analyses, especially in the context of ancient, rapid radiations. We provide several recommendations for exploring conflicting signals in such situations.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Rare multinucleon decays with the full data sets of the M AJORANA D EMONSTRATOR

The M AJORANA D EMONSTRATOR was an ultra-low-background experiment designed for neutrinoless double-beta decay (0⁢𝜈⁢𝛽⁢𝛽) investigation in 76 Ge . Located at the Sanford Underground Research Facility in Lead, South Dakota, the D EMONSTRATOR utilized modular high-purity Ge detector arrays within shielded vacuum cryostats, operating deep underground. The arrays, with a capacity of up to 40.4 kg (27.2 kg enriched to ∼88% in 76 Ge ), have accumulated the full data set, totaling 64.5 kg yr of enriched active exposure and 27.4 kg yr of exposure for natural detectors. Here, our updated search improves previously explored three-nucleon decay modes in Ge isotopes, setting new partial lifetime limits of 1.83 × 10 26 yr (90% confidence level) for 76 Ge (𝑝⁢𝑝⁢𝑝) → 73 Cu 𝑒 + ⁢𝜋 + ⁢𝜋 + and 76 Ge (𝑝⁢𝑝⁢𝑛) → 73 Zn 𝑒 + ⁢𝜋 + . The partial lifetime limit for the fully inclusive triproton decay mode of 76 Ge is found to be 2.1×10 25 yr. Furthermore, we have updated limits for corresponding multinucleon decays.

baryon & lepton number symmetries↗
DOE OSTI2021

Elimination of the linearization error in APW/LAPW basis set: Dirac-Kohn-Sham equations

Here, a detailed account of the implementation of equations of the relativistic density functional theory (RDFT) using basis sets of APW/LAPW type with flexible extensions provided by local orbitals is given. Earlier discoveries of the importance of the high derivative local orbital (HDLO) extension of the APW/LAPW basis set for enhancing the accuracy of DFT calculations are confirmed using a fully relativistic approach and α – U as an example. High energy local orbitals (HELO's), however indispensable for GW calculations, are considerably less efficient in enhancing the accuracy of DFT applications. It is shown that a simplified approach to the relativistic effects, namely considering them only inside the muffin-tin (MT) spheres, produces basically identical results (as compared to fully relativistic approach) for the electronic free energy of the five materials considered in this work. By comparing the effect of the simplified approach on the electronic free energy with its effect on the electronic kinetic energy we conclude that the insensitivity of the free energy to the way we describe the relativistic effects in the interstitial region is related to the variational property of this quantity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗