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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Relationship between the structure and electrical characteristics of diamond-like carbon films

To elucidate the relationship between the structure and the electrical characteristics of diamond-like carbon (DLC) films, DLC films were synthesized in a well-controlled glow discharge with the aid of photoelectrons in an argon/methane atmosphere. The dielectric constant and breakdown strength of the films exhibited opposite behaviors, depending on the total pressure during the synthesis. The product of these two values decreased monotonically as the pressure increased. The Raman spectra were analyzed with a Voigt-type formula. Based on the results, the authors propose the “sp{sup 2} cluster model” for the DLC structure. This model consists of conductive clusters of sp{sup 2} carbons surrounded by a dielectric matrix sea of sp{sup 2} carbon, sp{sup 3} carbon, and hydrogen, and indicates that the dielectric constant of the whole DLC film is determined by the balance between the dielectric constant of the matrix and the total size of the clusters, while the breakdown strength is determined by the reciprocal of the cluster size. The model suggests that a high-κ DLC film can be synthesized at a middle pressure and consists of well-grown sp{sup 2} clusters and a dense matrix. A low-κ DLC film can be synthesized both at low and high pressures. The sp{sup 2} cluster model explains that a low-κ DLC film synthesized at low pressure consists of a dense matrix and a low density of sp{sup 2} clusters, and exhibits a high breakdown strength. On the other hand, a low-κ film synthesized at high pressure consists of a coarse matrix and a high density of clusters and exhibits a low breakdown strength.

36 MATERIALS SCIENCE↗
NASA NTRS1985

Space station ECLSS integration analysis: Simplified General Cluster Systems Model, ECLS System Assessment Program enhancements

The data base verification of the ECLS Systems Assessment Program (ESAP) was documented and changes made to enhance the flexibility of the water recovery subsystem simulations are given. All changes which were made to the data base values are described and the software enhancements performed. The refined model documented herein constitutes the submittal of the General Cluster Systems Model. A source listing of the current version of ESAP is provided in Appendix A.

Ferguson, R. E.↗
DOE OSTI2022

Cluster dynamics modeling of Mn-Ni-Si precipitates coupled with radiation-induced segregation in low-Cu reactor pressure vessel steels

Formation of precipitates enhanced or induced by irradiation causes hardening and embrittlement of nuclear structural materials. Post-irradiation microstructure characterization of reactor pressure vessel (RPV) steels has shown that precipitation can be strongly associated with radiation-induced segregation (RIS) of solutes on dislocations. However, RIS and precipitation have not been coupled in previous precipitation modeling of RPV steels. Here in this study, a new hybrid and spatially-dependent precipitation model is developed that couples cluster dynamics with RIS, providing an unique way to account for concurrent evolution of heterogeneous cluster densities as well as solute and point defect concentration profiles. The model is applied to study the segregation of Mn, Ni, and Si on dislocations and heterogeneous nucleation of Mn-Ni-Si rich precipitates (MNSPs) in a low-Cu RPV steel. The result shows that the onset of MNSP nucleation on dislocations occurs at the fluence of 2 x 10 23 n.m -2 . The number density and mean radius can reach ~ 10 24 m -3 and 1-2 nm at high fluence, respectively. These observations suggest that the role of RIS and heterogeneous nucleation can be significant for RPV steels under a high fluence of irradiation. Results of simulations adopting various dose rates and dislocation densities show an increased fraction of MNSPs on dislocations at the condition of low dose rate, high dislocation density, and high fluence.

36 MATERIALS SCIENCE↗
NASA NTRS1984

A final report on the extension of the MCSCF/CI method

For the period of July 1982 through January 1983, the research carried out focused on the nature of metal adsorbate bonding. Two main areas were investigated in detail: (1) the adsorption of CO on Al, Na, Mg and Ni; and (2) bonding in transition metal oxides, CuO, CrO and MoO. These theoretical studies have lead to a new understanding of CO-metal bonding as well as to a better understanding of the d involvement in the bonding in transition metal oxides. Four areas associated with cluster model studies are discussed in detail: hybridization and changing in cluster model studies, the adsorption of CO on metals (Al, Na, Mg), the adsorption of CO on Ni, and finally the use of effective core potentials (ECP) in cluster models.

Nelin, C. J.↗
DOE OSTI2013

Stochastic stellar cluster initial mass functions: Models and impact on integrated cluster parameter determination

Stellar clusters are regularly used to study the evolution of their host galaxy. Except for a few nearby galaxies, these studies rely on the interpretation of integrated cluster properties, especially integrated photometry observed using multiple filters (i.e., the spectral energy distribution, SED). To allow interpretation of such observations, we present a large set of GALEV cluster models using the realistic approach of adopting stochastically sampled stellar initial mass functions. We provide models for a wide range of cluster masses (10{sup 3}-2 × 10{sup 5} M {sub ☉}), metallicities (–2.3 ≤ [Fe/H] ≤ +0.18 dex), foreground extinction, and 184 regularly used filters. We analyze various sets of stochastic cluster SEDs by fitting them with non-stochastic models, which is the procedure commonly used in this field. We identify caveats and quantify the fitting uncertainties associated with this standard procedure. We show that this can yield highly unreliable fitting results, especially for low-mass clusters.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Confronting the outflow-regulated cluster formation model with observations

Protostellar outflows have been shown theoretically to be capable of maintaining supersonic turbulence in cluster-forming clumps and keeping the star formation rate per free-fall time as low as a few percent. We aim to test two basic predictions of this outflow-regulated cluster formation model, namely, (1) the clump should be close to virial equilibrium and (2) the turbulence dissipation rate should be balanced by the outflow momentum injection rate, using recent outflow surveys toward eight nearby cluster-forming clumps (B59, L1551, L1641N, Serpens Main Cloud, Serpens South, ρ Oph, IC 348, and NGC 1333). We find, for almost all sources, that the clumps are close to virial equilibrium and the outflow momentum injection rate exceeds the turbulence momentum dissipation rate. In addition, the outflow kinetic energy is significantly smaller than the clump gravitational energy for intermediate and massive clumps with M {sub cl} ≳ a few × 10{sup 2} M {sub ☉}, suggesting that the outflow feedback is not enough to disperse the clump as a whole. The number of observed protostars also indicates that the star formation rate per free-fall time is as small as a few percent for all clumps. These observationally based results strengthen the case for outflow-regulated cluster formation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

MODELING THE NONLINEAR CLUSTERING IN MODIFIED GRAVITY MODELS. I. A FITTING FORMULA FOR THE MATTER POWER SPECTRUM OF f(R) GRAVITY

Based on a suite of N-body simulations of the Hu-Sawicki model of f(R) gravity with different sets of model and cosmological parameters, we develop a new fitting formula with a numeric code, MGHalofit, to calculate the nonlinear matter power spectrum P(k) for the Hu-Sawicki model. We compare the MGHalofit predictions at various redshifts (z ≤ 1) to the f(R) simulations and find that the relative error of the MGHalofit fitting formula of P(k) is no larger than 6% at k ≤ 1 h Mpc{sup –1} and 12% at k in (1, 10] h Mpc{sup –1}, respectively. Based on a sensitivity study of an ongoing and a future spectroscopic survey, we estimate the detectability of a signal of modified gravity described by the Hu-Sawicki model using the power spectrum up to quasi-nonlinear scales.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

Adsorption of a water molecule on the MgO(100) surface as described by cluster and slab models

The interaction of a water molecule with the (100) surface of MgO as described by cluster models is studied using MP2, coupled MP2 (MP2C) and symmetry–adapted perturbation theory (SAPT) methods. In addition, diffusion Monte Carlo (DMC) results are presented for several slab models as well as for the smallest, 2X2 cluster model. For the 2X2 model it is found that the MP2C, DMC, and CCSD(T) methods give nearly the same potential energy curve for the water–cluster interaction, whereas the potential energy curve from the SAPT calculations differs slightly from those of the other methods. The interaction of the water molecule with the cluster models of the MgO(100) surface is weakened upon expanding the number of layers from one to two and also upon expanding the description of the layers from 2X2 to 4X4 to 6X6. The SAPT calculations reveal that both these expansions of the cluster model are accompanied by reductions in the magnitudes of the induction and dispersion constributions. The best estimate of the energy for binding an isolated water molecule to the surface obtained from the cluster model calculations is in good agreement with that obtained from the DMC calculations using a 2–layer slab model with periodic boundary conditions.

Chemistry↗
DOE OSTI2015

Quantum chemical ab initio prediction of proton exchange barriers between CH{sub 4} and different H-zeolites

A hybrid MP2:DFT (second-order Møller–Plesset perturbation theory–density functional theory) method that combines MP2 calculations for cluster models with DFT calculations for the full periodic structure is used to localize minima and transition structures for proton jumps at different Brønsted sites in different frameworks (chabazite, faujasite, ferrierite, and ZSM-5) and at different crystallographic positions of a given framework. The MP2 limit for the periodic structures is obtained by extrapolating the results of a series of cluster models of increasing size. A coupled-cluster (CCSD(T)) correction to MP2 energies is calculated for cluster models consisting of three tetrahedra. For the adsorption energies, this difference is small, between 0.1 and 0.9 kJ/mol, but for the intrinsic proton exchange barriers, this difference makes a significant (10.85 ± 0.25 kJ/mol) and almost constant contribution across different systems. The total values of the adsorption energies vary between 22 and 34 kJ/mol, whereas the total proton exchange energy barriers fall in the narrow range of 152–156 kJ/mol. After adding nuclear motion contributions (harmonic approximation, 298 K), intrinsic enthalpy barriers between 134 and 141 kJ/mol and apparent energy barriers between 105 and 118 kJ/mol are predicted for the different sites examined for the different frameworks. These predictions are consistent with experimental results available for faujasite, ferrierite, and ZSM-5.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Cluster dynamics modelling of materials: A new hybrid deterministic/stochastic coupling approach

Deterministic simulations of the rate equations governing cluster dynamics in materials are limited by the number of equations to integrate. Stochastic simulations are limited by the high frequency of certain events. We propose a coupling method combining deterministic and stochastic approaches. It allows handling different time scale phenomena for cluster dynamics. This method, based on a splitting of the dynamics, is generic and we highlight two different hybrid deterministic/stochastic methods. These coupling schemes are highly parallelizable and specifically designed to treat large size cluster problems. The proof of concept is made on a simple model of vacancy clustering under thermal ageing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1998

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

Imaging of the Sunyaev-Zei'dovich (S-Z) effect in galaxy clusters combined with the cluster plasma x-ray diagnostics can 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 errors in the Hubble constant, H$-O$, because the true shape of the cluster is not known. This effect remains present for clusters that are otherwise chosen to avoid complications for the S-Z and x-ray analysis, such as plasma temperature variations, cluster substructure, or cluster dynamical evolution. In this paper we present a study of the systematic errors in the value of H$-0$, as determined by the x-ray and S-Z properties of a theoretical sample of triaxial isothermal 'beta-model' clusters, caused by projection effects and observer orientation relative to the model clusters' principal axes. The model clusters are not generated as ellipsoids of rotation, but have three independent 'core radii', as well as a random orientation to the plane of the sky.

Sulkanen, Martin E.↗
DOE OSTI2023

Toward Accurate Modeling of Galaxy Clustering on Small Scales: Halo Model Extensions and Lingering Tension

This paper represents an effort to provide robust constraints on the galaxy–halo connection and simultaneously test the Planck ΛCDM cosmology using a fully numerical model of small-scale galaxy clustering. We explore two extensions to the standard Halo Occupation Distribution model: assembly bias, whereby halo occupation depends on both halo mass and the larger environment, and velocity bias, whereby galaxy velocities do not perfectly trace the velocity of the dark matter within the halo. Moreover, we incorporate halo mass corrections to account for the impact of baryonic physics on the halo population. We identify an optimal set of clustering measurements to constrain this "decorated" HOD model for both low- and high-luminosity galaxies in SDSS DR7. We find that, for low-luminosity galaxies, a model with both assembly bias and velocity bias provides the best fit to the clustering measurements, with no tension remaining in the fit. In this model, we find evidence for both central and satellite galaxy assembly bias at the 99% and 95% confidence levels, respectively. In addition, we find evidence for satellite galaxy velocity bias at the 99.9% confidence level. For high-luminosity galaxies, we find no evidence for either assembly bias or velocity bias, but our model exhibits significant tension with SDSS measurements. We find that all of these conclusions still stand when we include the effects of baryonic physics on the halo mass function, suggesting that the tension we find for high-luminosity galaxies may be due to a problem with our assumed cosmological model.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Probabilistic distributions of pinhole defects in atomic layer deposited films on polymeric substrates

Pinhole defects in atomic layer deposition (ALD) coatings were measured in an area of 30 cm{sup 2} in an ALD reactor, and these defects were represented by a probabilistic cluster model instead of a single defect density value with number of defects over area. With the probabilistic cluster model, the pinhole defects were simulated over a manufacturing scale surface area of ∼1 m{sup 2}. Large-area pinhole defect simulations were used to develop an improved and enhanced design method for ALD-based devices. A flexible thermal ground plane (FTGP) device requiring ALD hermetic coatings was used as an example. Using a single defect density value, it was determined that for an application with operation temperatures higher than 60 °C, the FTGP device would not be possible. The new probabilistic cluster model shows that up to 40.3% of the FTGP would be acceptable. With this new approach the manufacturing yield of ALD-enabled or other thin film based devices with different design configurations can be determined. It is important to guide process optimization and control and design for manufacturability.

42 ENGINEERING↗
DOE OSTI2024

SPT clusters with DES and HST weak lensing. I. Cluster lensing and Bayesian population modeling of multiwavelength cluster datasets

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.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1992

Evolving, dynamical models for collapsed-core globular clusters - M15 and NGC 6624

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).

Grabhorn, Robert P.↗
DOE OSTI2019

A Dynamical Model for Clustered Star Formation in the Galactic Disk

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.

79 ASTRONOMY AND ASTROPHYSICS↗