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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

ATOMIC AND MICROSTRUCTURAL ORIGINS OF STORED ENERGY RELEASE IN NEUTRON-IRRADIATED SILICON CARBIDE

Here, we employ a combination of advanced synchrotron-based scattering characterization techniques to understand and unravel the atomic origins of the colossal stored energy release in neutron irradiated silicon carbide. The quantification of the neutron irradiation-induced defects, and their impact on the structureproperty relationship is important for the design and safe operation of advanced fission and fusion reactors. Our experimental results show that the atomic structure in the as irradiated samples is significantly perturbed due to a large fraction of vacancy and interstitial type defects that lead to complex microstructures and additional components in the x-ray diffraction and pair distribution function results. We directly correlate the stored energy release to the recovery of the sub-lattices, with pair distribution function analysis highlighting that the carbon interstitial and vacancy-type defects contribute to stored energy more than those of silicon. We find these results to be striking and believe our discoveries to be timely and noteworthy given the technological importance of silicon carbide to the nuclear fission and fusion communities.

Sprouster, D.J.↗
NASA NTRS2012

Spatial Correlation in the Ambient Core Noise Field of a Turbofan Engine

An acoustic transfer function relating combustion noise and turbine exit noise in the presence of enclosed ambient core noise is investigated using a dynamic system model and an acoustic system model for the particular turbofan engine studied and for a range of operating conditions. Measurements of cross-spectra magnitude and phase between the combustor and turbine exit and auto-spectra at the turbine exit and combustor are used to show the presence of indirect and direct combustion noise over the frequency range of 0 400 Hz. The procedure used evaluates the ratio of direct to indirect combustion noise. The procedure used also evaluates the post-combustion residence time in the combustor which is a factor in the formation of thermal NOx and soot in this region. These measurements are masked by the ambient core noise sound field in this frequency range which is observable since the transducers are situated within an acoustic wavelength of one another. An ambient core noise field model based on one and two dimensional spatial correlation functions is used to replicate the spatially correlated response of the pair of transducers. The spatial correlation function increases measured attenuation due to destructive interference and masks the true attenuation of the turbine.

Miles, Jeffrey Hilton↗
NASA NTRS1980

Time correlation functions in classical dense fluids

The velocity autocorrelation functions and memory functions of dense classical fluids may be directly obtained from the static radial distribution function g(r) in an approximate way. Following the Mori projection operator formalism, the memory functions may be related to the fluctuating force correlation. At low densities, these functions may be evaluated by following the trajectories of particle pairs in the interatomic potential. At higher densities, the force correlation functions can be evaluated approximately from particle pair trajectories via the potential of the mean force. The results for argon fluids at various densities and temperatures agree satisfactorily with the molecular dynamics and the Enskog values. The decrease of the diffusion coefficient with density is partly due to the nature of g(r) which reflects the stronger clustering of atoms at higher densities.

Tsang, T.↗
NASA NTRS1992

Bose-Einstein correlations in Si + Al and Si + Au collisions at 14.6A GeV/c

The E802 Spectrometer at the Brookhaven Alternating Gradient Synchrotron has been used to measure the correlation in relative momentum between like-sign pions emitted in central Si + Al and Si + Au collisions at 14.6A GeV/c. Data are presented in terms of the correlation function for both identified pi(-) and pi(+) pairs near the nucleon-nucleon center-of-mass rapidity. All parametrizations of the correlation function are consistent with a spherically symmetric source of rms radius 3.5 +/- 0.4 fm and lifetime fm/c.

Abbott, T.↗
NASA NTRS1993

Ways to improve your correlation functions

This paper describes a number of ways to improve on the standard method for measuring the two-point correlation function of large scale structure in the Universe. Issues addressed are: (1) the problem of the mean density, and how to solve it; (2) how to estimate the uncertainty in a measured correlation function; (3) minimum variance pair weighting; (4) unbiased estimation of the selection function when magnitudes are discrete; and (5) analytic computation of angular integrals in background pair counts.

Hamilton, A. J. S.↗
NASA NTRS1992

Theoretical study of metal ions bound to He, Ne, and Ar

Accurate ab initio calculations for all of the first-row transition-metal ions with He, Ne, and Ar were performed at the modified coupled-pair functional level of electron correlation treatment. It is concluded that there is a strong correlation between the binding energy and bond length, since the bonding is predominantly electrostatic. The calculated binding energies are found to be about 20 pct less than the experimental values due to the theoretical limitations.

Partridge, Harry↗
NASA NTRS1992

Theoretical study of transition-metal ions bound to benzene

Theoretical binding energies are reported for all first-row and selected second-row transition metal ions (M+) bound to benzene. The calculations employ basis sets of at least double-zeta plus polarization quality and account for electron correlation using the modified coupled-pair functional method. While the bending is predominantly electrostatic, the binding energies are significantly increased by electron correlation, because the donation from the metal d orbitals to the benzene pi* orbitals is not well described at the self-consistent-field level. The uncertainties in the computed binding energies are estimated to be about 5 kcal/mol. Although the calculated and experimental binding energies generally agree to within their combined uncertainties, it is likely that the true binding energies lie in the lower portion of the experimental range. This is supported by the very good agreement between the theoretical and recent experimental binding energies for AgC6H6(+).

Bauschlicher, Charles W., Jr.↗
NASA NTRS1989

Determination of design and operation parameters for upper atmospheric research instrumentation to yield optimum resolution with deconvolution, appendix 4

The power spectrum for a stationary random process can be defined with the Wiener-Khintchine Theorem, which says that the power spectrum and the auto correlation function are a Fourier transform pair. To implement this theorem for signals that are discrete and of finite length we can use the Blackman-Tukey method. Blackman and Tukey (1958) show that a function w(tau), called a lag window, can be applied to the auto correlation estimates to obtain power spectrum estimates that are statistically stable. The Fourier transform of w(r) is called a spectral window. Typical choices for spectral windows show a distinct trade-off between the main lobe width and side lobe strength. A new idea for designing windows by taking linear combinations of the standard windows to produce hybrid windows was introduced by Smith (1985). We implement Smith's idea to obtain spectral windows with narrow main lobes and smaller (compared with typical windows) near side lobes. One of the main contributions of this thesis is that we show that Smith's problem is equivalent to a Quadratic Programming (QP) problem with linear equality and inequality constraints. A computer program was written to produce hybrid windows by setting up and solving the QP problem. We also developed and solved two variations of the original problem. The two variations involved changing the inequality constraints in both cases from non negativity on the combination coefficients to non negativity on the hybrid lag window itself. For the second variation, the window functions used to construct the hybrid window were changed to a frequency-variable set of truncated cosinusoids. A series of tests was run with the three computer programs to investigate the behavior of the hybrid spectral and lag windows. Emphasis was put on obtaining spectral windows with both relatively narrow main lobes and the lowest possible (for these algorithms) near side lobes. Some success was achieved for this goal. A 10 dB peak side lobe reduction over the rectangular spectral window without significant main lobe broadening was achieved. Also, average side lobe levels of -117 dB were reached at a cost of doubling the main lobe width (at the -3 dB point).

Ioup, George E.↗
NASA NTRS1990

Recognition and characterization of hierarchical interstellar structure. I - Correlation function

The problem of the quantitative description of multiscale structure in interstellar cloud complexes and gravitational collapse calculations is considered, emphasizing the recognition and characterization of hierarchical fragmentation structure. The response of the two-point correlation function to a variety of analytical models for density structure is discussed for simple clustering of pointlike clouds to more complex models involving clouds with a distribution of sizes and densities and hierarchical substructure. By expressing the density distribution as the superposition of individual clouds, it is shown that the correlation function generates two types of terms: those involving each cloud's density convolved with itself and those involving pairs of different clouds. Major distortion of the correlation function are introduced by the presence of any image features with size scales a significant fraction of the image size.

Houlahan, Padraig↗
NASA NTRS1986

Measurements of n-p correlations in the reaction of relativistic neon with uranium

We report a preliminary measurement of coincident neutron-proton pairs emitted at 45 degrees in the interaction of 400, 530, and 650 MeV/A neon beams incident on uranium. Charged particles were identified by time of flight and momentum, as determined in a magnetic spectrometer. Neutral particles were detected using a thick plastic scintillator, and their time of flight was measured between an entrance scintillator, triggered by a charged particle, and the neutron detector. The scatter plots and contour plots of neutron momentum vs. proton momentum appear to show a slight correlation ridge above an uncorrelated background. The projections of this plane on the n-p momentum difference axis are essentially flat, showing a one standard deviation enhancement for each of the three beams energies. At each beam energy, the calculated momentum correlation function for the neutron-proton pairs is enhanced near zero neutron-proton momentum difference by approximately one standard deviation over the expected value for no correlation. This enhancement is expected to occur as a consequence of the attractive final state interaction between the neutron and proton (i.e., virtual or "singlet" deuterons). The implications of these measurements are discussed.

NASA Program Space Medicine↗
NASA NTRS1990

Magnetism and electron pairing in high-Tc superconductors

Correlated wave functions are used for YBa2Cu3O(7-y) where epsilon(d)-epsilon(p) is about 0 for Cu3d- and 02p-electrons. The electrons are delocalized (metallic) for y less than 0.5 with weak and temperature-independent paramagnetism. In contrast, the systems are conventional antiferromagnetic insulators for y greater than 0.6 with a narrow y between 0.5 and 0.6 transition region. These results are in agreement with magnetic and neutron diffraction data.

Tsang, T.↗
NASA NTRS1994

Global Dipole Moment Function for the X1 Sigma+ Ground State of CO

We have studied the dipole moment function (DMF) for the X(sup 1)Sigma(sup +) state of CO as a function of the completeness of the one- and n-particle treatments. Our best DMF is obtained using an augmented correlation-consistent quadruple-zeta basis set with external correlation included using the averaged-coupled-pair functional (ACPF) approach from a complete-active-space self-consistent-field zeroth-order reference. The DMF evaluated using the finite-field approach is in far better agreement with the experimentally deduced DMF than all previous theoretical determinations, but systematic differences still remain in the DMF at larger internuclear distances that give rise to significant discrepancies between the theoretical and experimental Einstein coefficients for transitions involving vibrational quantum numbers above about Upsilon=15.

Langhoff, Stephen R.↗
DOE OSTI2025

Weighted active space protocol for multireference machine-learned potentials

Multireference methods such as multiconfiguration pair-density functional theory accurately capture electronic correlation in systems with strong multiconfigurational character, but their cost precludes direct use in molecular dynamics. Combining these methods with machine-learned interatomic potentials (MLPs) can extend their reach. However, the sensitivity of multireference calculations to the choice of the active space complicates the consistent evaluation of energies and gradients across structurally diverse nuclear configurations. To overcome this limitation, we introduce the weighted active space protocol (WASP), a systematic approach to assign a consistent active space for a given system across uncorrelated configurations. By integrating WASP with MLPs and enhanced sampling techniques, we propose a data-efficient active learning cycle that enables the training of an MLP on multireference data. We demonstrated the approach on the TiC + -catalyzed C–H activation of methane, a reaction that poses challenges for Kohn–Sham density functional theory due to its significant multireference character. This framework enables accurate and efficient modeling of catalytic dynamics, establishing a paradigm for simulating complex reactive processes beyond the limits of conventional electronic-structure methods.

enhanced sampling↗
NASA NTRS1992

Theoretical determination of the alkali-metal superoxide bond energies

The bond dissociation energies for the alkali-metal superoxides have been computed using extensive Gaussian basis sets and treating electron correlation at the modified coupled-pair functional level. Our computed D0 values are 61.4, 37.2, 40.6, and 38.4 kcal/mol for LiO2, NaO2, KO2, and RbO2, respectively. These values, which are expected to be lower bounds and accurate to 2 kcal/mol, agree well with some of the older flame data, but rule out several recent experimental measurements.

Partridge, Harry↗
NASA NTRS1992

Theoretical study of the alkaline-earth metal superoxides BeO2 through SrO2

Three competing bonding mechanisms have been identified for the alkaline-earth metal superoxides: these result in a change in the optimal structure and ground state as the alkaline-earth metal becomes heavier. For example, BeO2 has a linear 3Sigma(-)g ground-state structure, whereas both CaO2 and SrO2 have C(2v)1A1 structures. For MgO2, the theoretical calculations are less definitive, as the 3A2 C(2v) structure is computed to lie only about 3 kcal/mol above the 3Sigma(-)g linear structure. The bond dissociation energies for the alkaline-earth metal superoxides have been computed using extensive Gaussian basis sets and treating electron correlation at the modified coupled-pair functional or coupled-cluster singles and doubles level with a perturbational estimate of the triple excitations.

Bauschlicher, Charles W., Jr.↗
NASA NTRS1993

Theoretical Study of the H2-ML(+) Binding Energies

The cooperative ligand effects are studied in MLH2(+) and the results are compared to the recent experiments of Kemper et al. The bonding in these compounds is principally electrostatic in origin; however, ligand to metal and metal to ligand donations are important, especially for H2. We show that differences arise among the vanadium, cobalt, and copper complexes which are due to 3d donation to H2. Electron correlation is required to describe the dative interaction, and we find that second order Moller-Plesset perturbation theory (MP2) yields a good description of these systems compared with higher levels of correlation (such as the modified coupled pair functional and coupled cluster approaches) and experiment. However, obtaining quantitative results requires higher levels of theory than MP2.

Maitre, Philippe↗
NASA NTRS2002

VEXT: A Virtual Observatory Exploration Toolkit

This final report consists of two main parts. The first is taken from a paper by the PiCA (Pittsburgh Computational Astrostatistics) Group which describes our ongoing work in fast computation of n-point correlation functions. We present here a new algorithm for the fast computation of N-point correlation functions in large astronomical data sets. The algorithm is based on kd-trees which are decorated with cached sufficient statistics thus allowing for orders of magnitude speed-ups over the naive non-tree-based implementation of correlation functions. We further discuss the use of controlled approximations within the computation which allows for further acceleration. In summary, our algorithm now makes it possible to compute exact, all-pairs, measurements of the two, three and four-point correlation functions for cosmological data sets like the Sloan Digital Sky Survey and the next generation of Cosmic Microwave Background experiments. The second part summarizes the progress made by the PiCA Group in this area through the AISR grant.

Schneider, Jeff↗