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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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DOE OSTI2020

Modeling features in the redshift-space halo power spectrum with perturbation theory

In this work, we study the ability of perturbative models with effective field theory contributions and infra-red resummation to model the redshift space clustering of biased tracers in models where the linear power spectrum has "features"- either imprinted during inflation or induced by non-standard expansion histories. We show that both Eulerian and Lagrangian perturbation theory are capable of reproducing the Fourier space two-point functions of halos up to the non-linear scale from a suite of 40963 particle N-body simulations. This is the first demonstration that perturbative models can accurately fit the redshift-space clustering of biased tracers in N-body simulations of such theories. By comparing different theoretical models and IR resummation schemes we assess the current theoretical uncertainty in predicting power spectra for models with features. Our results suggest that future surveys will be able to detect or tightly constrain features in the primordial spectrum below the one percent level across a wide range of scales.

redshift surveys↗

NASA NTRS2003

Improved models for the evolution of the coma cluster of galaxies

The analysis by Fitchett & Webster of the observations of the Coma Cluster of galaxies has demonstrated that the center of the Coma Cluster consists of two subclusters. Therefore, it is important to construct realistic dynamical models of a galaxy cluster with two mass centers.

dark↗

DOE OSTI2017

Globular Cluster Formation at High Density: A Model for Elemental Enrichment with Fast Recycling of Massive-star Debris

The self-enrichment of massive star clusters by p -processed elements is shown to increase significantly with increasing gas density as a result of enhanced star formation rates and stellar scatterings compared to the lifetime of a massive star. Considering the type of cloud core where a globular cluster (GC) might have formed, we follow the evolution and enrichment of the gas and the time dependence of stellar mass. A key assumption is that interactions between massive stars are important at high density, including interactions between massive stars and massive-star binaries that can shred stellar envelopes. Massive-star interactions should also scatter low-mass stars out of the cluster. Reasonable agreement with the observations is obtained for a cloud-core mass of ∼4 × 10{sup 6} M {sub ⊙} and a density of ∼2 × 10{sup 6} cm{sup −3}. The results depend primarily on a few dimensionless parameters, including, most importantly, the ratio of the gas consumption time to the lifetime of a massive star, which has to be low, ∼10%, and the efficiency of scattering low-mass stars per unit dynamical time, which has to be relatively large, such as a few percent. Also for these conditions, the velocity dispersions of embedded GCs should be comparable to the high gas dispersions of galaxies at that time, so that stellar ejection by multistar interactions could cause low-mass stars to leave a dwarf galaxy host altogether. This could solve the problem of missing first-generation stars in the halos of Fornax and WLM.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

SERA Scenarios of Early Market Fuel Cell Electric Vehicle Introductions: Modeling Framework, Regional Markets, and Station Clustering; NREL (National Renewable Energy Laboratory)

This presentation provides an overview of the Scenario Evaluation and Regionalization Analysis (SERA) model, describes the methodology for developing scenarios for hydrogen infrastructure development, outlines an example "Hydrogen Success" scenario, and discusses detailed scenario metrics for a particular case study region, the Northeast Corridor.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2016

Sci-Thur AM: YIS – 06: A Monte Carlo study of macro- and microscopic dose descriptors and the microdosimetric spread using detailed cellular models

Purpose: To develop Monte Carlo models of cell clusters to investigate the relationships between macro- and microscopic dose descriptors, quantify the microdosimetric spread in energy deposition for subcellular targets, and determine how these results depend on the computational model. Methods: Microscopic tissue structure is modelled as clusters of 13 to 150 cells, with cell (nuclear) radii between 5 and 10 microns (2 and 9 microns). Energy imparted per unit mass (specific energy or dose) is scored in the nucleus (D{sub nuc}) and cytoplasm (D{sub cyt}) for incident photon energies from 20 to 370 keV. Dose-to-water (D{sub w,m}) and dose-to-medium (D{sub m,m}) are compared to D{sub nuc} and D{sub cyt}. Single cells and single nuclear cavities are also simulated. Results: D{sub nuc} and D{sub cyt} are sensitive to the surrounding environment with deviations of up to 13% for a single nucleus/cell compared with a multicellular cluster. These dose descriptors vary with cell and nucleus size by up to 10%. D{sub nuc} and D{sub cyt} differ from D{sub w,m} and D{sub m,m} by up to 32%. The microdosimetric spread is sensitive to whether cells are arranged randomly or in a hexagonal lattice, and whether subcellular compartment sizes are sampled from a normal distribution or are constant throughout the cluster. Conclusions: D{sub nuc} and D{sub cyt} are sensitive to cell morphology, elemental composition and the presence of surrounding cells. The microdosimetric spread was investigated using realistic elemental compositions for the nucleus and cytoplasm, and depends strongly on subcellular compartment size, source energy and dose.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2024

A spatially-resolved model of neutron-irradiated tungsten coupling stochastic cluster dynamics and finite deformation plasticity

Structural materials used in nuclear reactors face severe degradation in mechanical properties, such as hardening and embrittlement. At the microscopic scale, this occurs due to creation and accumulation of irradiation-induced defects and their interaction with system dislocations. Although techniques exist which can model evolution of irradiation defects, for instance kinetic transport theory-based models, their interaction with mechanical deformation of the bulk material has not been investigated extensively. In this work, we demonstrate a novel spatially-resolved multiscale coupling between microscopic irradiation defect evolution, modeled using Stochastic Cluster Dynamics (SCD) and macroscopic mechanical deformation modeled using a finite-deformation plasticity model. SCD is used to determine the statistically averaged defect cluster spacing, dependent on operating conditions such as irradiation dose and temperature. This acts as an initial condition that governs the critical resolved shear stress of dislocation glide in the macroscopic plasticity model. This framework is used to predict mechanical behavior in post-mortem test of irradiated Tungsten samples, which has found its importance as structural material used in nuclear reactors. The results obtained using the coupled approach are in good agreement with experimental data of uniaxial tension tests. The model is able to capture the effect of temperature and irradiation dose on the material hardening. Two methods are proposed to estimate hardness – using Tabor's Law relating uniaxial yield stress to hardness and from flat-punch simulations. The results are in reasonable agreement with hardness data from micro-indentation experiments of irradiated Tungsten samples. Finally, the model is also able to reveal microstructural details such as spatial variation in defect density and local stress.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS1991

A model of the evaporation of binary-fuel clusters of drops

A formulation has been developed to describe the evaporation of dense or dilute clusters of binary-fuel drops. The binary fuel is assumed to be made of a solute and a solvent whose volatility is much lower than that of the solute. Convective flow effects, inducing a circulatory motion inside the drops, are taken into account, as well as turbulence external to the cluster volume. Results obtained with this model show that, similar to the conclusions for single isolated drops, the evaporation of the volatile is controlled by liquid mass diffusion when the cluster is dilute. In contrast, when the cluster is dense, the evaporation of the volatile is controlled by surface layer stripping, that is, by the regression rate of the drop, which is in fact controlled by the evaporation rate of the solvent. These conclusions are in agreement with existing experimental observations. Parametric studies show that these conclusions remain valid with changes in ambient temperature, initial slip velocity between drops and gas, initial drop size, initial cluster size, initial liquid mass fraction of the solute, and various combinations of solvent and solute. The implications of these results for computationally intensive combustor calculations are discussed.

Harstad, K.↗

DOE OSTI2017

Investigation of the cluster formation in lithium niobate crystals by computer modeling method

The processes occurring upon the formation of energetically equilibrium oxygen-octahedral clusters in the ferroelectric phase of a stoichiometric lithium niobate (LiNbO{sub 3}) crystal have been investigated by the computer modeling method within the semiclassical atomistic model. An energetically favorable cluster size (at which a structure similar to that of a congruent crystal is organized) is shown to exist. A stoichiometric cluster cannot exist because of the electroneutrality loss. The most energetically favorable cluster is that with a Li/Nb ratio of about 0.945, a value close to the lithium-to-niobium ratio for a congruent crystal.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

Model catalysis by size-selected cluster deposition

This report summarizes the accomplishments during the last four years of the subject grant. Results are presented for experiments in which size-selected model catalysts were studied under surface science and aqueous electrochemical conditions. Strong effects of cluster size were found, and by correlating the size effects with size-dependent physical properties of the samples measured by surface science methods, it was possible to deduce mechanistic insights, such as the factors that control the rate-limiting step in the reactions. Results are presented for CO oxidation, CO binding energetics and geometries, and electronic effects under surface science conditions, and for the electrochemical oxygen reduction reaction, ethanol oxidation reaction, and for oxidation of carbon by water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1989

Superclustering in the explosion scenario

A simple toy model is used to study the spatial distribution of rich clusters in a generic type of explosion scenario. The model, parameterized by the distribution of shell radii and the filling factor, places spherical shells at random and identifies each 'knot' as a cluster. The resulting cluster correlation function is close to a power law extending to the diameter of the largest spheres. Richer clusters form at the intersections of bigger shells and so have stronger correlations. Typical shell radii and filling factors are required to produce the observed number density of clusters. Models with a power-law radius distribution also reproduce the richness distribution of clusters in the Abell catalog. Supercluster multiplicity functions, void probabilities, number counts, topology statistics, and velocity correlations confirm the presence of strong superclustering and quantify the non-Gaussian nature of the model.

Weinberg, David H.↗

DOE OSTI2013

SERA Scenarios of Early Market Fuel Cell Electric Vehicle Introductions: Modeling Framework, Regional Markets, and Station Clustering

This report describes the development and analysis of detailed temporal and spatial scenarios for early market hydrogen fueling infrastructure clustering and fuel cell electric vehicle rollout using the Scenario Evaluation, Regionalization and Analysis (SERA) model. The report provides an overview of the SERA scenario development framework and discusses the approach used to develop the nationwidescenario.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2015

The age and age spread of the Praesepe and Hyades clusters: A consistent, ∼800 Myr picture from rotating stellar models

We fit the upper main sequence of the Praesepe and Hyades open clusters using stellar models with and without rotation. When neglecting rotation, we find that no single isochrone can fit the entire upper main sequence at the clusters’ spectroscopic metallicity: more massive stars appear, at high significance, to be younger than less massive stars. This discrepancy is consistent with earlier studies, but vanishes when including stellar rotation. The entire upper main sequence of both clusters is very well-fit by a distribution of 800 Myr old stars with the spectroscopically measured [Fe/H] = 0.12. The increase over the consensus age of ∼600–650 Myr is due both to the revised solar metallicity (from Z{sub ⊙}≈0.02 to Z{sub ⊙}≈0.014) and to the lengthening of main-sequence lifetimes and increase in luminosities with rapid rotation. Our results show that rotation can remove the need for large age spreads in intermediate-age clusters, and that these clusters may be significantly older than is commonly accepted. A Hyades/Praesepe age of ∼800 Myr would also require a recalibration of rotation/activity age indicators.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2014

Hydration dynamics in water clusters via quantum molecular dynamics simulations

We have investigated the hydration dynamics in size selected water clusters with n = 66, 104, 200, 500, and 1000 water molecules using molecular dynamics simulations. To study the most fundamental aspects of relaxation phenomena in clusters, we choose one of the simplest, still realistic, quantum mechanically treated test solute, an excess electron. The project focuses on the time evolution of the clusters following two processes, electron attachment to neutral equilibrated water clusters and electron detachment from an equilibrated water cluster anion. The relaxation dynamics is significantly different in the two processes, most notably restoring the equilibrium final state is less effective after electron attachment. Nevertheless, in both scenarios only minor cluster size dependence is observed. Significantly different relaxation patterns characterize electron detachment for interior and surface state clusters, interior state clusters relaxing significantly faster. This observation may indicate a potential way to distinguish surface state and interior state water cluster anion isomers experimentally. A comparison of equilibrium and non-equilibrium trajectories suggests that linear response theory breaks down for electron attachment at 200 K, but the results converge to reasonable agreement at higher temperatures. Relaxation following electron detachment clearly belongs to the linear regime. Cluster relaxation was also investigated using two different computational models, one preferring cavity type interior states for the excess electron in bulk water, while the other simulating non-cavity structure. While the cavity model predicts appearance of several different hydrated electron isomers in agreement with experiment, the non-cavity model locates only cluster anions with interior excess electron distribution. The present simulations show that surface isomers computed with the cavity predicting potential show similar dynamical behavior to the interior clusters of the non-cavity type model. Relaxation associated with cavity collapse presents, however, unique dynamical signatures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

A cosmic ALP background and the cluster soft X-ray excess in A665, A2199 and A2255

It has been proposed that an excess in soft X-ray emission observed from many galaxy clusters can be explained by conversion into photons of axion-like particles (ALPs) in the cluster's magnetic field. Previously it has been shown that conversion of this primordially-generated background of relativistic ALPs—a cosmic ALP background (CAB)—can explain the observed soft X-ray excess in both the centre and the outskirts of the Coma cluster. Here we extend this work to the three clusters A665, A2199 and A2255. We use a stochastic, power law model of the cluster magnetic field to numerically calculate ALP-photon conversion probabilities to predict the CAB-generated soft X-ray flux in these clusters. The simulated magnetic fields include models with non-standard (i.e. not turbulent Kolmogorov) power spectra, the index of the spectrum changes from cluster to cluster and even within the cluster A2255. We compare this flux to ROSAT PSPC observations of the three clusters, and use these observations to constrain the CAB parameter space. Assuming these non-standard magnetic field power spectra are valid, we find the CAB can reproduce the magnitude of the observed excess in A2199 and A2255 for the same CAB parameters that match the observed soft excess in the Coma cluster. We also find good fit to the morphology of the excesses in these clusters. Simulation of CAB conversion in the cluster A665 is in mild tension with the other clusters due to producing a small but observable excess at large radii where none is observed. This tension is alleviated considering the uncertainty on predicting the count rate in the ROSAT detector, and on the systematics affecting the magnetic field determination. Overall we find good agreement between the CAB parameters for the four clusters studied so far.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2014

Electronic excitation spectra of molecules in solution calculated using the symmetry-adapted cluster-configuration interaction method in the polarizable continuum model with perturbative approach

A perturbative approximation of the state specific polarizable continuum model (PCM) symmetry-adapted cluster-configuration interaction (SAC-CI) method is proposed for efficient calculations of the electronic excitations and absorption spectra of molecules in solutions. This first-order PCM SAC-CI method considers the solvent effects on the energies of excited states up to the first-order with using the zeroth-order wavefunctions. This method can avoid the costly iterative procedure of the self-consistent reaction field calculations. The first-order PCM SAC-CI calculations well reproduce the results obtained by the iterative method for various types of excitations of molecules in polar and nonpolar solvents. The first-order contribution is significant for the excitation energies. The results obtained by the zeroth-order PCM SAC-CI, which considers the fixed ground-state reaction field for the excited-state calculations, are deviated from the results by the iterative method about 0.1 eV, and the zeroth-order PCM SAC-CI cannot predict even the direction of solvent shifts in n-hexane for many cases. The first-order PCM SAC-CI is applied to studying the solvatochromisms of (2,2{sup ′}-bipyridine)tetracarbonyltungsten [W(CO){sub 4}(bpy), bpy = 2,2{sup ′}-bipyridine] and bis(pentacarbonyltungsten)pyrazine [(OC){sub 5}W(pyz)W(CO){sub 5}, pyz = pyrazine]. The SAC-CI calculations reveal the detailed character of the excited states and the mechanisms of solvent shifts. The energies of metal to ligand charge transfer states are significantly sensitive to solvents. The first-order PCM SAC-CI well reproduces the observed absorption spectra of the tungsten carbonyl complexes in several solvents.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

Atomically precise (catalytic) particles synthesized by a novel cluster deposition instrument

We report a new high vacuum instrument which is dedicated to the preparation of well-defined clusters supported on model and technologically relevant supports for catalytic and materials investigations. The instrument is based on deposition of size selected metallic cluster ions that are produced by a high flux magnetron cluster source. The throughput of the apparatus is maximized by collecting and focusing ions utilizing a conical octupole ion guide and a linear ion guide. The size selection is achieved by a quadrupole mass filter. The new design of the sample holder provides for the preparation of multiple samples on supports of various sizes and shapes in one session. After cluster deposition onto the support of interest, samples will be taken out of the chamber for a variety of testing and characterization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Using onset times from frequent seismic surveys to understand fluid flow at the Peace River Field, Canada

With our limited knowledge of the relationship between changes in the state of an aquifer or reservoir and the corresponding changes in the elastic moduli, that is the rock physics model, hampers the effective use of time-lapse seismic observations for estimating flow properties within the Earth. A central problem is the complicated dependence of the magnitude of time-lapse changes on the saturation, pressure, and temperature changes within an aquifer or reservoir. We describe an inversion methodology for reservoir characterization that uses onset times, the calendar time of the change in seismic attributes, rather than the magnitude of the changes. We find that onset times are much less sensitive than magnitudes to the rock physics model used to relate time-lapse observations to changes in saturation, temperature and fluid pressure. We apply the inversion scheme to observations from daily monitoring of enhanced oil recovery at the Peace River field in Canada. An array of 1492 buried hydrophones record seismic signals from 49 buried sources. Time-shifts for elastic waves traversing the reservoir are extracted from the daily time-lapse cubes. In our analysis 175 images of time-shifts are transformed into a single map of onset times, leading to a substantial reduction in the volume of data. These observations are used in conjunction with bottom hole pressure data to infer the initial conditions prior to the injection, and to update the reservoir permeability model. The combination of a global and local inversion scheme produces a collection of reservoir models that are best described by three clusters. The updated model leads to a nearly 70 percent reduction in seismic data misfit. The final set of solutions successfully predict the observed normalized pressure history during the soak and flow-back into the wells between 82 and 175 days into the cyclic steaming operation.

58 GEOSCIENCES↗

DOE OSTI2023

Pair distribution function analysis of discrete nanomaterials in PDFgui

Pair distribution functions (PDFs) are a leading tool for atomic structure analysis of nanomaterials. However, the most widely used programs for refining atomic structure against PDF data are based on extended crystallographic models, which cannot be applied to discrete, whole nanoparticles. Furthermore, this work describes a straightforward approach to simulate and refine atomistic models of discrete clusters and nanoparticles employing widely used PDF modelling programs such as PDFgui that utilize extended crystallographic models. In this approach, the whole particle to be modelled is contained within an expanded, and otherwise empty, unit cell that is sufficiently large to avoid correlations between atoms in neighbouring unit cells over the r range analyzed. The PDF of the particle is simulated as a composite using two conventional `phases': one that calculates the atom–atom correlations and one that approximates the local number density. This approach is first validated for large nanoparticles that are well modelled by a conventional shape factor model, and then applied to simulate the PDF of discrete particles and low-dimensional materials (graphene and MXene) and to model the experimental PDF data for single-layer FeS nanosheets. A comparison of this approach with the DiffPy-CMI program, which calculates the PDF of discrete species, shows that the composite modelling approach is equally or more accurate. Example input files for implementing this approach within PDFgui and TOPAS, and recommendations for selecting model parameters for reliable application of this refinement strategy, are provided.

36 MATERIALS SCIENCE↗