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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
NASA NTRS1998

Galaxy Cluster Shapes and Systematic Errors in H_0 as Determined by the Sunyaev-Zel'dovich Effect

Imaging of the Sunyaev-Zeldovich (SZ) effect in galaxy clusters combined with cluster plasma x-ray diagnostics promises to measure the cosmic distance scale to high accuracy. However, projecting the inverse-Compton scattering and x-ray emission along the cluster line-of-sight will introduce systematic error's in the Hubble constant, H_0, because the true shape of the cluster is not known. In this paper we present a study of the systematic errors in the value of H_0, as determined by the x-ray and SZ properties of theoretical samples of triaxial isothermal "beta-model" clusters, caused by projection effects and observer orientation relative to the model clusters' principal axes. We calculate three estimates for H_0 for each cluster, based on their large and small apparent angular core radii, and their arithmetic mean. We average the estimates for H_0 for a sample of 25 clusters and find that the estimates have limited systematic error: the 99.7% confidence intervals for the mean estimated H_0 analyzing the clusters using either their large or mean angular core r;dius are within 14% of the "true" (assumed) value of H_0 (and enclose it), for a triaxial beta model cluster sample possessing a distribution of apparent x-ray cluster ellipticities consistent with that of observed x-ray clusters.

Sulkanen, Martin E.↗
DOE OSTI2021

Predicting the Pseudocapacitive Windows for MXene Electrodes with Voltage-Dependent Cluster Expansion Models

MXene transition-metal carbides and nitrides are of growing interest for energy storage applications. These compounds are especially promising for use as pseudocapacitive electrodes due to their ability to convert energy electrochemically at fast rates. Using voltage-dependent cluster expansion models, we predict the charge storage performance of MXene pseudocapacitors for a range of electrode compositions. M 3 C 2 O 2 electrodes based on group-VI transition metals have up to 80% larger areal energy densities than prototypical titanium-based (e.g., Ti 3 C 2 O 2 ) MXene electrodes. We attribute this high pseudocapacitance to the Faradaic voltage windows of group-VI MXene electrodes, which are predicted to be 1.2 to 1.8 times larger than those of titanium-based MXenes. The size of the pseudocapacitive voltage window increases with the range of oxidation states that are accessible to the MXene transition metals. Here, by similar mechanisms, the presence of multiple ions in the solvent (Li + and H + ) leads to sharp changes in the transition-metal oxidation states and can significantly increase the charge capacity of MXene pseudocapacitors.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Adsorbate-Induced Changes in Magnetic Interactions in Fe 2 (dobdc) with Adsorbed Hydrocarbon Molecules

Metal–organic frameworks, which are a special case of coordination polymers, form a class of materials with numerous applications due to their high porosities and large internal surface areas and in some cases also due to paramagnetic metal ions. A family of such materials of general formula M 2 (dobdc) (where M is a divalent metal ion, and dobdc 4 – is 2,5-dioxido-1,4-benzenedicarboxylate) has attracted considerable attention for gas separation, catalysis, and magnetism. Here, in this work, we explore the magnetic properties of a member of this class, Fe 2 (dobdc), both in the activated form (bare MOF after solvent removal) and when hydrocarbons are bound to the open coordination sites of the metal. We report quantum mechanical electronic structure calculations using both cluster models and a periodic model, and we compare our results to previously reported theoretical studies. We find that hydrocarbon adsorption only mildly affects the isotropic couplings, but that the isotropic magnetic couplings obtained with hybrid exchange–correlation functionals for the cluster models were found to be in good agreement with the experimental values, and the ones obtained using local exchange–correlation functionals with empirical Coulomb and exchange integrals for the periodic models were also found to agree well with experiments. Furthermore, hybrid density functionals for cluster models and local density functionals with empirical Coulomb and exchange integrals for periodic models are both found to give good agreement with the experimental result that the adsorption of ethylene changes the magnetic ordering. We also used second-order n-electron valence state perturbation theory and contracted spin-orbit configuration interaction to study the role of adsorption on the crystal-field splitting of the quintet manifold and on the single-ion anisotropy of the iron center.

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

Modelling galaxy cluster triaxiality in stacked cluster weak lensing analyses

Counts of galaxy clusters offer a high-precision probe of cosmology, but control of systematic errors will determine the accuracy of this measurement. Using Buzzard simulations, we quantify one such systematic, the triaxiality distribution of clusters identified with the redMaPPer optical cluster finding algorithm, which was used in the Dark Energy Survey Year-1 (DES Y1) cluster cosmology analysis. We test whether redMaPPer selection biases the clusters’ shape and orientation and find that it only biases orientation, preferentially selecting clusters with their major axes oriented along the line of sight. Modelling the richness–mass relation as log-linear, we find that the log-richness amplitude ln (A) is boosted from the lowest to highest orientation bin with a significance of 14σ, while the orientation dependence of the richness-mass slope and intrinsic scatter is minimal. We also find that the weak lensing shear-profile ratios of cluster-associated dark haloes in different orientation bins resemble a ‘bottleneck’ shape that can be quantified with a Cauchy function. We test the correlation of orientation with two other leading systematics in cluster cosmology – miscentering and projection – and find a null correlation. The resulting mass bias predicted from our templates confirms the DES Y1 finding that triaxiality is a leading source of bias in cluster cosmology. However, the richness-dependence of the bias confirms that triaxiality does not fully resolve the tension at low-richness between DES Y1 cluster cosmology and other probes. Our model can be used for quantifying the impact of triaxiality bias on cosmological constraints for upcoming weak lensing surveys of galaxy clusters.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

Defect microstructural evolution in ion irradiated metallic nanofoils: Kinetic Monte Carlo simulation versus cluster dynamics modeling and in situ transmission electron microscopy experiments

Understanding materials degradation under intense irradiation is important for the development of next generation nuclear power plants. Here we demonstrate that defect microstructural evolution in molybdenum nanofoils in situ irradiated and observed on a transmission electron microscope can be reproduced with high fidelity using an object kinetic Monte Carlo (OKMC) simulation technique. Main characteristics of defect evolution predicted by OKMC, namely, defect density and size distribution as functions of foil thickness, ion fluence and flux, are in excellent agreement with those obtained from the in situ experiments and from previous continuum-based cluster dynamics modeling. The combination of advanced in situ experiments and high performance computer simulation/modeling is a unique tool to validate physical assumptions/mechanisms regarding materials response to irradiation, and to achieve the predictive power for materials stability and safety in nuclear facilities.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Mid-gap phenomena in chalcogenide glasses and barrier-cluster-heating model

The physical mechanism of photoluminescence spectrum formation of chalcogenide glasses (CHG) belongs to the important unsolved problems in physics of non-crystalline materials. Photoluminescence is an important means of the electron spectrum investigation. PL spectrum in CHG is produced mostly in the middle of the band gap, and its profile is normal - Gaussian. Several features of PL spectra in CHG is still a great mystery. The aim of the paper is to make reader acquainted with the new insight into the problem. In this article we also deal with the issue of clarifying the nature of mid-gap absorption. From the experiments it is known that after excitation of the glass As{sub 2}S{sub 3} (or As{sub 2}Se{sub 3}) with primary radiation from Urbach-tail region the glass will be able to absorb the photons of low energy (IR) radiation from mid-gap region of spectra. This low photon absorption without action of the primary excitation radiation of the higher photon energy is impossible. Mid-gap absorption yields boost in the photoluminescence. The paper gives the reader the new insights into some, until now, unexplained effects and contexts in chalcogenide glasses from the position of barrier-cluster-heating model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Quantum cluster equilibrium model of N-methylformamide–water binary mixtures

The established quantum cluster equilibrium (QCE) approach is refined and applied to N-methylformamide (NMF) and its aqueous solution. The QCE method is split into two iterative cycles: one which converges to the liquid phase solution of the QCE equations and another which yields the gas phase. By comparing Gibbs energies, the thermodynamically stable phase at a given temperature and pressure is then chosen. The new methodology avoids metastable solutions and allows a different treatment of the mean-field interactions within the gas and liquid phases. These changes are of crucial importance for the treatment of binary mixtures. For the first time in a QCE study, the cis-trans-isomerism of a species (NMF) is explicitly considered. Cluster geometries and frequencies are calculated using density functional theory (DFT) and complementary coupled cluster single point energies are used to benchmark the DFT results. Independent of the selected quantum-chemical method, a large set of clusters is required for an accurate thermodynamic description of the binary mixture. The liquid phase of neat NMF is found to be dominated by the cyclic trans-NMF pentamer, which can be interpreted as a linear trimer that is stabilized by explicit solvation of two further NMF molecules. This cluster reflects the known hydrogen bond network preferences of neat NMF.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Permeation of low-Z atoms through carbon sheets: Density functional theory study on energy barriers and deformation effects

Energetic and geometric aspects of the permeation of the atoms hydrogen to neon neutral atoms through graphene sheets are investigated by investigating the associated energy barriers and sheet deformations. Density functional theory calculations on cluster models, where graphene is modeled by planar polycyclic aromatic hydrocarbons (PAHs), provide the energies and geometries. Particularities of our systems, such as convergence of both energy barriers and deformation curves with increasing size of the PAHs, are discussed. Three different interaction regimes, adiabatic, planar and vertical, are investigated by enforcing different geometrical constraints. The adiabatic energy barriers range from 5 eV for hydrogen to 20 eV for neon. We find that the permeation of oxygen and carbon into graphene is facilitated by temporary chemical bonding while for other, in principle reactive atoms, it is not. We discuss implications of our results for modeling chemical sputtering of graphite.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Quantum-Size Dependence of the Energy for Vacancy Formation in Charged Small Metal Clusters. Drop Model

Self-consistent computations of the monovacancy formation energy are performed for Na{sub N}, Mg{sub N}, and Al{sub N} (12 < N ≤ 168) spherical clusters in the drop model for stable jelly. Scenarios of the Schottky vacancy formation and “bubble vacancy blowing” are considered. It is shown that the asymptotic behavior of the size dependences of the energy for the vacancy formation by these two mechanisms is different and the difference between the characteristics of a charged and neutral cluster is entirely determined by the difference between the ionization potentials of clusters and the energies of electron attachment to them.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Molecular Models and Wave Function Definitions for Models A-G of the [2Fe]F Cluster in FeFe-hydrogenase Maturase Enzyme HydF

The dataset contains all relevant atomic positional coordinates for 2Fe-cluster models, and electronic wave function data (using formatted Gaussian checkpoint files) as described in the related publication (see citation below). The version 2.0 contains additional models for [2Fe-2S] cluster linked [2Fe]F constructs. The top folder contains "analysis.xlsx" electronic spreadsheet that summarizes all the numerical results for absolute and relative electronic energy values, internal coordinates, calculated and scaled vibrational frequencies for diatomic stretching modes. The details of developing scaled quantum forcefields as a function of level of theory and model composition are also given. The schematic structural definitions are given in the "models.pdf" file and keys for abbreviations are provided in "symbols.txt" file.

carbonyl stretching frequencies↗
DOE OSTI2012

A theoretical investigation on photocatalytic oxidation on the TiO{sub 2} surface

The TiO{sub 2} photocatalytic oxidation mechanism was theoretically investigated by using long-range corrected time-dependent density functional theory (LC-TDDFT) with a cluster model of the anatase TiO{sub 2}(001) surface. We found that LC-TDDFT with the cluster model quantitatively reproduces the photoexcitations of the TiO{sub 2} surface by calculating the electronic spectra of a clean TiO{sub 2} surface and one with oxygen defects. We calculated the electronic spectra of a molecularly adsorbed TiO{sub 2} surface for the adsorptions of phenol, methanol, and methane molecules as typical organic molecules. We obtained the surprising result that the main peak of the phenol-adsorbed TiO{sub 2} surface, which overlaps with the main peak of the clean TiO{sub 2} surface, corresponds to charge transfers from the phenol molecule to the TiO{sub 2} surface. This indicates that the TiO{sub 2} photocatalytic oxidation proceeds through direct charge transfer excitation from the substrate molecules to the TiO{sub 2} surface. In contrast, we found slight and no charge transfer for methanol and methane adsorption, respectively, in agreement with the experimental findings for their reactivities. In light of these results, we propose a new mechanism for heterogeneous TiO{sub 2} photocatalytic oxidations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Petascale solvers for anisotropic PDEs in atmospheric modelling on GPU clusters

Memory bound applications such as solvers for large sparse systems of equations remain a challenge for GPUs. Fast solvers should be based on numerically efficient algorithms and implemented such that global memory access is minimised. To solve systems with trillions ( O ( 10 12 ) ) unknowns the code has to make efficient use of several million individual processor cores on large GPU clusters. We describe the multi-GPU implementation of two algorithmically optimal iterative solvers for anisotropic PDEs which are encountered in (semi-) implicit time stepping procedures in atmospheric modelling. In this application the condition number is large but independent of the grid resolution and both methods are asymptotically optimal, albeit with different absolute performance. In particular, an important constant in the discretisation is the CFL number; only the multigrid solver is robust to changes in this constant. We parallelise the solvers and adapt them to the specific features of GPU architectures, paying particular attention to efficient global memory access. We achieve a performance of up to 0.78 PFLOPs when solving an equation with 0.55 · 10 12 unknowns on 16384 GPUs; this corresponds to about 3% of the theoretical peak performance of the machine and we use more than 40% of the peak memory bandwidth with a Conjugate Gradient (CG) solver. Although the other solver, a geometric multigrid algorithm, has a slightly worse performance in terms of FLOPs per second, overall it is faster as it needs less iterations to converge; the multigrid algorithm can solve a linear PDE with half a trillion unknowns in about one second.

Computer Science↗
NASA NTRS1985

CO adsorption on (111) and (100) surfaces of the Pt sub 3 Ti alloy. Evidence for parallel binding and strong activation of CO

The CO adsorption on a 40 atom cluster model of the (111) surface and a 36 atom cluster model of the (100) surface of the Pt3Ti alloy was studied. Parallel binding to high coordinate sites associated with Ti and low CO bond scission barriers are predicted for both surfaces. The binding of CO to Pt sites occurs in an upright orientation. These orientations are a consequence of the nature of the CO pi donation interactions with the surface. On the Ti sites the orbitals donate to the nearly empty Ti 3d band and the antibonding counterpart orbitals are empty. On the Pt sites, however, they are in the filled Pt 5d region of the alloy band, which causes CO to bond in a vertical orientation by 5 delta donation from the carbon end.

Mehandru, S. P.↗
DOE OSTI2014

Spatially dependent cluster dynamics model of He plasma surface interaction in tungsten for fusion relevant conditions

In fusion reactors, plasma facing components (PFC) and, in particular, the divertor will be irradiated with high fluxes of low-energy (similar to 100 eV) helium and hydrogen ions. Tungsten is one of the leading candidate divertor materials for ITER and DEMO fusion reactors. However, the behaviour of tungsten under high dose, coupled helium/hydrogen exposure remains to be fully understood. The PFC response and performance changes are intimately related to microstructural changes, such as the formation of point defect clusters, helium and hydrogen bubbles or dislocation loops. Computational materials' modelling results are described here that investigate the mechanisms controlling microstructural evolution in tungsten. The aim of this study is to understand and predict sub-surface helium bubble growth under high flux helium ion implantation (similar to 10 22 m -2 s -1 ) at high temperatures (>1000 K). Here, we report results from a spatially dependent cluster dynamics model based on reaction-diffusion rate theory to describe the evolution of the microstructure under these conditions. The key input parameters to the model (diffusion coefficients, migration and binding energies, initial defect production) are determined from a combination of atomistic modelling and available experimental data. The results are in good agreement with results of an analytical model that is presented in a separate paper. In particular, it is found that the sub-surface evolution with respect to bubble size and concentration of the helium bubbles strongly depends on the flux and temperature.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2012

Efficient Speaker Verification Using Gaussian Mixture Model Component Clustering

In speaker verification (SV) systems that employ a support vector machine (SVM) classifier to make decisions on a supervector derived from Gaussian mixture model (GMM) component mean vectors, a significant portion of the computational load is involved in the calculation of the a posteriori probability of the feature vectors of the speaker under test with respect to the individual component densities of the universal background model (UBM). Further, the calculation of the sufficient statistics for the weight, mean, and covariance parameters derived from these same feature vectors also contribute a substantial amount of processing load to the SV system. In this paper, we propose a method that utilizes clusters of GMM-UBM mixture component densities in order to reduce the computational load required. In the adaptation step we score the feature vectors against the clusters and calculate the a posteriori probabilities and update the statistics exclusively for mixture components belonging to appropriate clusters. Each cluster is a grouping of multivariate normal distributions and is modeled by a single multivariate distribution. As such, the set of multivariate normal distributions representing the different clusters also form a GMM. This GMM is referred to as a hash GMM which can be considered to a lower resolution representation of the GMM-UBM. The mapping that associates the components of the hash GMM with components of the original GMM-UBM is referred to as a shortlist. This research investigates various methods of clustering the components of the GMM-UBM and forming hash GMMs. Of five different methods that are presented one method, Gaussian mixture reduction as proposed by Runnall's, easily outperformed the other methods. This method of Gaussian reduction iteratively reduces the size of a GMM by successively merging pairs of component densities. Pairs are selected for merger by using a Kullback-Leibler based metric. Using Runnal's method of reduction, we were able to achieve a factor of 2.77 reduction in a posteriori probability calculations with no loss in accuracy when the original UBM consisted of 256 component densities. When clustering was implemented with a 1024 component UBM, we achieved a computation reduction of 5 with no loss in accuracy and a reduction by a factor of 10 with less than 2.4% relative loss in accuracy.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Mixed Valence {Ni 2+ Ni 1+ } Clusters as Models of Acetyl Coenzyme A Synthase Intermediates

Acetyl coenzyme A synthase (ACS) catalyzes the formation and deconstruction of the key biological metabolite, acetyl coenzyme A (acetyl-CoA). The active site of ACS features a {NiNi} cluster bridged to a [Fe4S4] n+ cubane known as the A-cluster. The mechanism by which the A-cluster functions is debated, with few model complexes able to replicate the oxidation states, coordination features, or reactivity proposed in the catalytic cycle. In this work, we isolate the first bimetallic models of two hypothesized intermediates on the paramagnetic pathway of the ACS function. The heteroligated {Ni 2+ Ni 1+ } cluster, [K(12-crown-4) 2 ][1], effectively replicates the coordination number and oxidation state of the proposed “A red ” state of the A-cluster. Addition of carbon monoxide to [1] - allows for isolation of a dinuclear {Ni 2+ Ni 1+ (CO)} complex, [K(12-crown-2) n ][2] (n = 1–2), which bears similarity to the “A NiFeC ” enzyme intermediate. Structural and electronic properties of each cluster are elucidated by X-ray diffraction, nuclear magnetic resonance, cyclic voltammetry, and UV/vis and electron paramagnetic resonance spectroscopies, which are supplemented by density functional theory (DFT) calculations. Calculations indicate that the pseudo-T-shaped geometry of the three-coordinate nickel in [1] – is more stable than the Y-conformation by 22 kcal mol –1 , and that binding of CO to Ni 1+ is barrierless and exergonic by 6 kcal mol –1 . UV/vis absorption spectroscopy on [2] - in conjunction with time-dependent DFT calculations indicates that the square-planar nickel site is involved in electron transfer to the CO π*-orbital. Further, we demonstrate that [2] - promotes thioester synthesis in a reaction analogous to the production of acetyl coenzyme A by ACS.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Interpreting experimental measurements of helium bubbles using stochastic cluster dynamics models of heterogeneous nucleation and growth in irradiated ferritic alloys

Among a number of other advantageous features, ferritic/martensitic steels are being considered as fusion reactor structural materials due to their low intrinsic swelling under irradiation. However, under high-energy neutron irradiation, He produced through (n, α) reactions stabilizes vacancy clusters, which then act as seeds for bubble formation and growth, negating the intrinsic swelling resistance of these alloys. Standard models of irradiation damage accumulation and microstructural evolution consider homogeneous nucleation as the basis for bubble formation and growth. However, this generally does not explain the large bubble densities and sizes observed experimentally under a number of different conditions. Here, we propose a more realistic physical model of bubble nucleation, formation, and growth designed to capture recent experimental measurements of He-bubble formation and evolution during co-implantation of He and Fe ions in model ferritic alloys. We find that experimental results are explained only when the following three features are considered simultaneously: (i) heterogeneous nucleation of He-vacancy bubbles at defect sinks (e.g., dislocations, grain boundaries, and second-phase precipitates), (ii) nucleation and growth of bubbles via the ‘trap mutation’ mechanism (i.e., spontaneous production of Frenkel pairs due to absorption of He atoms), and (iii) transition from a growth-limited, He-stabilized bubble regime to a ‘runaway’ void-type growth scenario. The model is implemented into a stochastic cluster dynamics framework that takes advantage of cluster size grouping methods to accelerate the simulations, allowing us to reach 10 dpa of simulated irradiated dose, and to capture cluster sizes in excess of 20 nm. Further, a careful extrapolation exercise conducted assuming classical nucleation theory leads to excellent agreement with the experimental measurements at 50 dpa of irradiation.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Parametrization of light clusters within relativistic mean field models

Light clusters are included in the equation of state of nuclearmatter within the relativistic mean field theory. The effect of the cluster-meson coupling constants on the dissolution density is discussed. Theoretical and experimental constraints are used to fix the cluster-meson couplings at T Almost-Equal-To 5 MeV.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗