Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “clusters”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Subnanometer catalytic clusters for water splitting, method for splitting water using subnanometer catalyst clusters

The invention provides a catalytic electrode for converting molecules, the electrode comprising a predetermined number of single catalytic sites supported on a substrate. Also provided is a method for oxidizing water comprising contacting the water with size selected catalyst clusters. The invention also provides a method for reducing an oxidized moiety, the method comprising contacting the moiety with size selected catalyst clusters at a predetermined voltage potential.

Vajda, Stefan↗
DOE OSTI2026

Reduced-Cost Four-Component Relativistic Double Ionization Potential Equation-of-Motion Coupled-Cluster Approaches with 4-Hole–2-Particle Excitations and Three-Body Clusters

The double ionization potential (DIP) equation-ofmotion (EOM) coupled-cluster (CC) method with 4-hole−2- particle (4h-2p) excitations on top of the CC with singles, doubles, and triples calculation, abbreviated as DIP-EOMCCSDT(4h-2p), along with its perturbative DIP-EOMCCSD(T)(a)(4h-2p) approximation, are extended to a relativistic four-component (4c) framework. In addition, we introduce and test a new computationally practical DIP-EOMCC approach, which we call DIPEOMCCSD( T)(ã)(4h-2p), that approximates the treatment of 4h- 2p correlations within the DIP-EOMCCSD(T)(a)(4h-2p) method and reduces the $\mathcal{N}$ 8 scaling characterizing DIP-EOMCCSDT(4h- 2p) and DIP-EOMCCSD(T)(a)(4h-2p) to $\mathcal{N}$ 7 with the system size $\mathcal{N}$. Further improvements in computational efficiency are obtained using the frozen natural spinor (FNS) approximation to reduce the numbers of unoccupied spinors entering the correlated steps of the DIP-EOMCC calculations according to a well-defined occupation-number-based threshold. The resulting 4c-FNS-DIPEOMCC approaches are used to compute DIPs for the series of inert gas atoms from argon to radon as well as the vertical DIPs in Cl 2 , Br 2 , HBr, and HI, which have been experimentally examined in the past. We demonstrate that, when using complete basis set extrapolations and FNS truncation threshold of 10 −4.5 , the 4c-FNS-DIP-EOMCCSD(T)(ã)(4h-2p) calculations are capable of predicting DIPs in agreement with experimental data, improving upon their nonrelativistic and spin-free scalar-relativistic counterparts, particularly when examining DIPs characterized by stronger spin−orbit coupling effects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Methods to Calculate Electronic Excited-State Dynamics for Molecules on Large Metal Clusters with Many States: Ensuring Fast Overlap Calculations and a Robust Choice of Phase

Here, we present an efficient set of methods for propagating excited-state dynamics involving a large number of configuration interaction singles (CIS) or Tamm-Dancoff approximation (TDA) single-reference excited states. Specifically, (i) following Head-Gordon et al., we implement an exact evaluation of the overlap of singly-excited CIS/TDA electronic states at different nuclear geometries using a biorthogonal basis and (ii) we employ a unified protocol for choosing the correct phase for each adiabat at each geometry. For many-electron systems, the combination of these techniques significantly reduces the computational cost of integrating the electronic Schrodinger equation and imposes minimal overhead on top of the underlying electronic structure calculation. As a demonstration, we calculate the electronic excited-state dynamics for a hydrogen molecule scattering off a silver metal cluster, focusing on high-lying excited states, where many electrons can be excited collectively and crossings are plentiful. Interestingly, we find that the high-lying, plasmon-like collective excitation spectrum changes with nuclear dynamics, highlighting the need to simulate non-adiabatic nuclear dynamics and plasmonic excitations simultaneously. In the future, the combination of methods presented here should help theorists build a mechanistic understanding of plasmon-assisted charge transfer and excitation energy relaxation processes near a nanoparticle or metal surface.

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

Cluster defects in gibbsite nanoplates grown at acidic to neutral pH

Gibbsite [α-Al(OH) 3 ] is the solubility limiting phase for aluminum across a wide pH range, and it is a common mineral phase with many industrial applications. The growth mechanism of this layered-structure material, however, remains incompletely understood. Synthesis of gibbsite at low to circumneutral pH yields nanoplates with substantial interlayer disorder. Here we examine defects in this material in detail, and the effects of recrystallization in highly alkaline sodium hydroxide solution at 80 °C. We employed a multimodal approach, including scanning electron microscopy, magic-angle spinning nuclear magnetic resonance (MAS-NMR), Raman and infrared spectroscopies, X-ray diffraction (XRD), and X-ray total scattering pair distribution function (XPDF) analysis to characterize the ageing of the nanoplates over several days. Additionally, XRD and XPDF indicate that gibbsite nanoplates precipitated at circumneutral pH contain dense, truncated sheets imparting a local difference in interlayer distance. These interlayer defects appear well described by flat Al 13 aluminum hydroxide nanoclusters nearly isostructural with gibbsite sheets present under synthesis conditions and trapped as interlayer inclusions during growth. Ageing at elevated temperature in alkaline solutions gradually improves crystallinity, showing a gradual increase in H-bonding between interlayer OH groups. Between 7 to 8 vol% of the initial gibbsite nanoparticles exhibit this defect, with the majority of differences disappearing after 2–4 hours of recrystallization in alkaline solution. The results not only identify the source of disorder in gibbsite formed under acidic/neutral conditions but also point to a possible cluster-mediated growth mechanism evident through inclusion of relict oligomers with gibbsite-like topology trapped in the interlayer spaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1975

Studies of cluster X-ray sources, energy spectra for the Perseus, Virgo, and Coma clusters

Final Uhuru X-ray differential-energy spectra are presented for the Perseus, Virgo, and Coma clusters. Power-law and isothermal bremsstrahlung model spectra with low-energy cutoffs are given, and the energy-dependent Gaunt factor is calculated for the bremsstrahlung. The spectra, which are best fits to the Uhuru data between 2 and 10 keV, are compared with previous observations of these sources in the energy range from 0.1 to 100 keV. The problem of parameter estimation is discussed, error bars with 68% confidence are given for the independently determined slope and cutoff parameters, and the 68% confidence limits are plotted for the fitted spectral functions. The data for Perseus above 20 keV marginally favor the bremsstrahlung fit, those for Virgo between 0.25 and 1.0 keV clearly favor that curve, and those for Coma indicate a low-energy turnover or cutoff. Implications of such a cutoff are briefly discussed.

Kellogg, E.↗
NASA NTRS1978

Enriched gas in clusters and the dynamics of galaxies and clusters Implications for theories of galaxy formation

Recent observations of the rotation of elliptical galaxies and of X-ray clusters are cited in developing a simple model for the formation of elliptical and spiral galaxies; the model provides for continuous galaxy formation from redshift values of about 100 onwards. In particular, it is argued that a fundamental alteration in the manner in which cosmic material fragmented to form stellar objects took place at a redshift value of approximately five. This change of regime may be employed to explain the formation of Population I disks, the origin of hot intracluster gas, the galaxy luminosity function, and the mass-to-light ratio stratification of galaxies.

Binney, J.↗
NASA NTRS1978

The CLASSY clustering algorithm: Description, evaluation, and comparison with the iterative self-organizing clustering system (ISOCLS)

A clustering method, CLASSY, was developed, which alternates maximum likelihood iteration with a procedure for splitting, combining, and eliminating the resulting statistics. The method maximizes the fit of a mixture of normal distributions to the observed first through fourth central moments of the data and produces an estimate of the proportions, means, and covariances in this mixture. The mathematical model which is the basic for CLASSY and the actual operation of the algorithm is described. Data comparing the performances of CLASSY and ISOCLS on simulated and actual LACIE data are presented.

Lennington, R. K.↗
NASA NTRS1980

The properties of clusters in the gas phase. IV - Complexes of H2O and HNOx clustering on NOx/-/

Thermodynamic quantities for the gas-phase clustering equilibria of NO2(-) and NO3(-) were determined with high-pressure mass spectrometry. A comparison of values of the free energy of hydration derived from the data shows good agreement with formerly reported values at 296 K. New data for larger NO2(-) and NO3(-) hydrates as well as NO2(-)(HNO2)n were obtained in this study. To aid in understanding the bonding and stability of the hydrates of nitrite and nitrate ions, CNDO/2 calculations were performed, and the results are discussed. A correlation between the aqueous-phase total hydration enthalpy of a single ion and its gas-phase hydration enthalpy was obtained. Atmospheric implications of the data are also briefly discussed.

Lee, N.↗
NASA NTRS1984

Studies of the Virgo Cluster. I - Photometry of 109 galaxies near the cluster center to serve as standards

Attention is given to the technical aspects of photometric measurements of 109 galaxies near the center of the Virgo Cluster, noting various types of radii and surface brightness for about 50 E and dE galaxies in the sample that range in absolute magnitude from -20 to -12. These data are combined with data from the literature for giant E and dwarf E galaxies in the Local Group to study the systematic properties of E galaxies over a range of one million luminosities. The radial intensity profiles derived are fitted to the manifold of King (1978) models to derive model-dependent central surface brightness, core radii, and cutoff radii.

Sandage, A.↗