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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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Temperature and density measurements in base region flow field of clustered rocket engine model using electron beam technique
We present a Bayesian population modeling method to analyze the abundance of galaxy clusters identified by the South Pole Telescope (SPT) with a simultaneous mass calibration using weak gravitational lensing data from the Dark Energy Survey (DES) and the Hubble Space Telescope (HST). We discuss and validate the modeling choices with a particular focus on a robust, weak-lensing-based mass calibration using DES data. For the DES Year 3 data, we report a systematic uncertainty in weak-lensing mass calibration that increases from 1% at z = 0.25 to 10% at z = 0.95 , to which we add 2% in quadrature to account for uncertainties in the impact of baryonic effects. We implement an analysis pipeline that joins the cluster abundance likelihood with a multiobservable likelihood for the Sunyaev-Zel’dovich effect, optical richness, and weak-lensing measurements for each individual cluster. We validate that our analysis pipeline can recover unbiased cosmological constraints by analyzing mocks that closely resemble the cluster sample extracted from the SPT-SZ, SPTpol ECS, and SPTpol 500d surveys and the DES Year 3 and HST-39 weak-lensing datasets. This work represents a crucial prerequisite for the subsequent cosmological analysis of the real dataset.
The stellar populations of the collapsed-core globular clusters M15 and NGC 6624 are investigated by fitting observed surface-brightness and projected velocity-dispersion profiles. The present evolving cluster models were generated by the direct Fokker-Planck method and incorporate realistic stellar mass spectra and energy input from binaries formed by three-body interactions. An evolved power-law mass function with nonluminous remnants of maximum mass 1.0-1.4 solar mass is adopted. M15 is found to be best fitted by postcollapse evolving models with a mass-function slope of x = 0.9 (where x = 1.35 corresponds to the Salpeter mass function) and a maximum remnant mass of 1.3 solar mass. Postcollapse core oscillations, driven by energy input from hard binaries, can produce sufficiently rapid core expansion to explain the resolution of the core of M15 by HST observations reported by Lauer et al. (1991).
The clustered nature of star formation should produce a high degree of structure in the combined phase and chemical space in the Galactic disk. To date, observed structure of this kind has been mostly limited to bound clusters and moving groups. In this paper, we present a new dynamical model of the Galactic disk that takes into account the clustered nature of star formation. This model predicts that the combined phase and chemical space is rich in substructure and that this structure is sensitive to both the precise nature of clustered star formation and the large-scale properties of the Galaxy. The model self-consistently evolves 4 billion stars over the last 5 Gyr in a realistic potential that includes an axisymmetric component, a bar, spiral arms, and giant molecular clouds. All stars are born in clusters with an observationally motivated range of initial conditions. As direct N-body calculations for billions of stars are computationally infeasible, we have developed a method of initializing star cluster particles to mimic the effects of direct N-body effects, while the actual orbit integrations are treated as test particles within the analytic potential. We demonstrate that the combination of chemical and phase space information is much more effective at identifying truly conatal populations than either chemical or phase space alone. Furthermore, we show that comoving pairs of stars are very likely to be conatal if their velocity separation is <2 km s -1 and their metallicity separation is <0.05 dex. The results presented here bode well for harnessing the synergies between Gaia and spectroscopic surveys to reveal the assembly history of the Galactic disk.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
We present a new method to simultaneously and self-consistently model the mass distribution of galaxy clusters that combines constraints from strong lensing features, X-ray emission, and galaxy kinematics measurements. We are able to successfully decompose clusters into their collisionless and collisional mass components thanks to the X-ray surface brightness, as well as use the dynamics of cluster members, to obtain more accurate masses exploiting the fundamental plane of elliptical galaxies. Knowledge from all observables is included through a consistent Bayesian approach in the likelihood or in physically motivated priors. We apply this method to the galaxy cluster Abell S1063 and produce a mass model that we publicly release with this paper. The resulting mass distribution presents different ellipticities for the intra-cluster gas and the other large-scale mass components as well as deviation from elliptical symmetry in the main halo. We assess the ability of our method to recover the masses of the different elements of the cluster using a mock cluster based on a simplified version of our Abell S1063 model. Thanks to the wealth of mutliwavelength information provided by the mass model and the detected X-ray emission, we also found evidence for an ongoing merger event with gas sloshing from a smaller infalling structure into the main cluster. In agreement with previous findings, the total mass, gas profile, and gas mass fraction are all consistent with small deviations from the hydrostatic equilibrium. This new mass model for Abell S1063 is publicly available, as the lenstool extension used to construct it.