SEARCH · Engineering Papers
Results for “Cluster diffusion”
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.
Demonstration of MOOSE-based Griffin reactor physics, code for heterogeneous lead-cooled fast reactor analysis
The MOOSE-based reactor physics code Griffin was assessed on a heterogeneous pin-resolved model of a prototype lead-cooled fast reactor assembly. This model was developed in preparation for future use in MOOSE-based multiphysics calculations for computing hot channel factors. Heterogeneous multigroup cross sections were prepared using the fast reactor multi-group cross section processing code MC{sup 2}-3 using a two-step method. Griffin simulations were performed using the DFEM-SN solver on 576 cores on Argonne's LCRC cluster. Diffusion-based acceleration methods were applied (NDA and CMFD). Reference solutions were generated with continuous energy MCNP and the hybrid MOC/finite element solver PROTEUS-MOC for code-to-code comparison. Space-angle convergence studies were conducted to observe convergence in k-eigenvalue and axial pin power distributions. The fully resolved Griffin calculation was within 68 pcm of the MCNP eigenvalue and exhibited max 1.2% relative error in the axial pin power distribution. Griffin produced nearly identical results to PROTEUS-MOC when using the same 9-group multigroup cross-section set. Griffin demonstrated favorable scaling in wall-clock time and memory usage when using diffusion-based acceleration methods. Griffin is capable of simulating the pin-resolved heterogeneous LFR assembly with good accuracy and performance, and is suitable for future use in coupled high-fidelity hot channel factor simulations. (authors)
X-ray study of superclusters
The Batuski-Burns list of candidate superclusters was searched for X-ray emission in the HEAO 1 A-2 data base. No significant flux in excess of integrated member cluster emission was detected in directions associated with estimated supercluster centroids; a 3 sigma upper limit to the mean individual excess flux is 5 x 10 to the -12th ergs/sq cm/s. Implications of this bound are discussed in terms of fainter member clusters, hot diffuse gas, and active and normal galaxies. Prospects of supercluster observations related to future X-ray missions are also outlined.
Aggregates and Superaggregates of Soot with Four Distinct Fractal Morphologies
Soot formed in laminar diffusion flames of heavily sooting fuels evolves through four distinct growth stages which give rise to four distinct aggregate fractal morphologies. These results were inferred from large and small angle static light scattering from the flames, microphotography of the flames, and analysis of soot sampled from the flames. The growth stages occur approximately over four successive orders of magnitude in aggregate size. Comparison to computer simulations suggests that these four growth stages involve either diffusion limited cluster aggregation or percolation in either three or two dimensions.
Computer Simulation of Fracture in Aerogels
Aerogels are of interest to the aerospace community primarily for their thermal properties, notably their low thermal conductivities. While the gels are typically fragile, recent advances in the application of conformal polymer layers to these gels has made them potentially useful as lightweight structural materials as well. In this work, we investigate the strength and fracture behavior of silica aerogels using a molecular statics-based computer simulation technique. The gels' structure is simulated via a Diffusion Limited Cluster Aggregation (DLCA) algorithm, which produces fractal structures representing experimentally observed aggregates of so-called secondary particles, themselves composed of amorphous silica primary particles an order of magnitude smaller. We have performed multi-length-scale simulations of fracture in silica aerogels, in which the interaction b e e n two secondary particles is assumed to be described by a Morse pair potential parameterized such that the potential range is much smaller than the secondary particle size. These Morse parameters are obtained by atomistic simulation of models of the experimentally-observed amorphous silica "bridges," with the fracture behavior of these bridges modeled via molecular statics using a Morse/Coulomb potential for silica. We consider the energetics of the fracture, and compare qualitative features of low-and high-density gel fracture.
Multiscale Computer Simulation of Failure in Aerogels
Aerogels have been of interest to the aerospace community primarily for their thermal properties, notably their low thermal conductivities. While such gels are typically fragile, recent advances in the application of conformal polymer layers to these gels has made them potentially useful as lightweight structural materials as well. We have previously performed computer simulations of aerogel thermal conductivity and tensile and compressive failure, with results that are in qualitative, and sometimes quantitative, agreement with experiment. However, recent experiments in our laboratory suggest that gels having similar densities may exhibit substantially different properties. In this work, we extend our original diffusion limited cluster aggregation (DLCA) model for gel structure to incorporate additional variation in DLCA simulation parameters, with the aim of producing DLCA clusters of similar densities that nevertheless have different fractal dimension and secondary particle coordination. We perform particle statics simulations of gel strain on these clusters, and consider the effects of differing DLCA simulation conditions, and the resultant differences in fractal dimension and coordination, on gel strain properties.
Atomistic Modeling of Irradiation-Induced Defects and Clusters in Additively-Manufactured Austenitic Stainless Steel
Understanding the progression of irradiation-induced defects in real materials and alloys requires insight into the interaction between point defects, defect clusters, and the existing microstructure. This is particularly true when it comes to additively manufactured (AM) materials with complicated microstructures and residual stresses. In this work, we employ molecular dynamics (MD) to simulate the creation of point defects via primary radiation damage modeling and point defect interactions with extended defects such as voids and dislocations using simplified but representative alloy compositions. We analyze the effect of alloying elements on the formation energies of the defect clusters and measure interactions such as sink strengths and binding energies. This study provides insight into the unique behaviors of irradiation damage in AM materials and information necessary to bridge the gap in length and time scales to connect the atomistic behavior of defects to longer length scale simulations such as cluster dynamics.
Ab-initio informed cluster dynamics simulation of self- and Xe diffusivity in uranium mononitride under irradiation
Uranium mononitride (UN) is one of the ceramic nuclear fuel alternatives to oxide fuels considered for light water reactor and advanced reactor designs, as it presents significant advantages such as high uranium density (better economics) and high thermal conductivity and melting point (increased safety). Self- and fission gas diffusivities need to be better understood, given that they influence key fuel performance phenomena like swelling and fission gas release. Recently, radiation enhanced diffusivity was investigated in UN by means of cluster dynamics simulations relying on empirical potential-based parameterizations, the reliability of which highly depends on the interatomic potential accuracy. Here, in this work, we refine this approach by determining, using ab-initio calculations, the properties of defect clusters containing vacancies, self-interstitials and Xe impurities. We also consider larger clusters than previous studies. The obtained dataset (formation enthalpies, entropies, and migration barriers) is used to parameterize a cluster dynamics model of mobile clusters, and to calculate the defect cluster concentrations under irradiation. This gives us access to the radiation enhanced self- and fission gas diffusivities. Although the resulting diffusivities are close to the values reported in the literature, we find important qualitative differences in the diffusion mechanisms. Capturing the correct mechanisms is crucial to properly describe the chemistry and fission rate dependence of the model.
Graphite Lithiation under Fast Charging Conditions: Atomistic Modeling Insights
The charging of lithium ion batteries in a fast and safe manner is critical for promoting the mass adoption of electric vehicles. Li intercalation in graphite electrodes is known to be one of the bottlenecks during the fast charging process. The mechanism of Li diffusion in highly polarized graphite anode at high current rates remains, however, not well understood. In this work, Density Functional Theory (DFT) calculations are used to gain insights into the Li diffusion process in graphite when it is far from equilibrium under fast charging conditions. The effect of uncompensated charges on Li mobility is determined in the highly polarized regions of the anode close to the interfaces. The extra charge was found to increase the interlayer spacing in the diffusion layer and adjacent channels, increasing the diffusivity and promoting the formation of Li clusters. A concerted diffusion mechanism at the edge of high-concentration Li domains is proposed to enhance the diffusion of Li.
Composition Effects on Phase Formation and Stability
In this report, results from experimental studies of the composition dependence of nucleation are presented. A model for nucleation that takes simultaneous account of the interfacial attachment processes at the growing cluster interface and diffusion into the region surrounding the developing cluster is presented and numerical results are discussed.
Study of Diffuse X-ray Emission in Globular Clusters
This grant supported our analysis of ROSAT x-ray data on globular clusters. Although the grant title referred to our original ROSAT proposal (cycle 1) to study diffuse soft x-ray emission in three globulars (for which time was only granted in that original observing cycle for one cluster, 47 Tuc), the grant has also been maintained through several renewals and funding supplements to support our later ROSAT observations of point sources in globulars. The primary emphasis has been on the study of the dim sources, or low liuminosity globular cluster x-ray sources, which we had originally discovered with the Einstein Observatory and for which ROSAT provided the logical followup. In this Final Report, we summarize the Scientific Objectives of this investigation of both diffuse emission and dim sources in globular clusters and the Results Achieved; and finally the Papers Published.
The Swift BAT Perspective on Non-Thermal Emission in HIFLUGCS Galaxy Clusters
The search for diffuse non-thermal, inverse Compton (IC) emission from galaxy clusters at hard X-ray energies has been underway for many years, with most detections being either of low significance or controversial. Until recently, comprehensive surveys of hard X-ray emission from clusters were not possible; instead, individually proposed-for. long observations would be collated from the archive. With the advent of the Swift BAT all sky survey, any c1u,;ter's emission above 14 keV can be probed with nearly uniform sensitivity. which is comparable to that of RXTE, Beppo-SAX, and Suzaku with the 58-month version of the survey. In this work. we search for non-thermal excess emission above the exponentially decreasing, high energy thermal emission in the flux-limited HIFLUGCS sample. The BAT emission from many of the detected clusters is marginally extended; we are able to extract the total flux for these clusters using fiducial models for their spatial extent. To account for thermal emission at BAT energies, XMM-Newton EPIC spectra are extracted from coincident spatial regions so that both the thermal and non-thermal spectral components can be determined simultaneou,;ly in joint fits. We find marginally significant IC components in 6 clusters, though after closer inspection and consideration of systematic errors we are unable to claim a clear detection in any of them. The spectra of all clusters are also summed to enhance a cumulative non-thermal signal not quite detectable in individual clusters. After constructing a model based on single temperature
Filaments in and between galaxy clusters at low and mid-frequency with the SKA
Context. Understanding the magnetised Universe is a major challenge in modern astrophysics, and cosmic magnetism has been acknowledged as one of the key scientific drivers of the most ambitious radio instrument ever planned, the Square Kilometre Array. Aims. With this work, we aim to investigate the potential of the Square Kilometre Array and its precursors and pathfinders in the study of magnetic fields in galaxy clusters and filaments through diffuse synchrotron radio emission. Galaxy clusters and filaments of the cosmic web are indeed unique laboratories in which to investigate turbulent fluid motions and large-scale magnetic fields in action, and much of what is known about magnetic fields in galaxy clusters comes from sensitive radio observations. Methods. Based on cosmological magneto-hydrodynamic simulations, we predict radio properties (total intensity and polarisation) of a pair of galaxy clusters connected by a cosmic-web filament. Results. We use our theoretical expectations to explore the potential of polarimetric observations to study large-scale structure magnetic fields in the frequency ranges 50–350 MHz and 950–1760 MHz. We also present predictions for galaxy cluster polarimetric observations with the Square Kilometre Array precursors and pathfinders, such as the LOw frequency ARray 2.0 and the MeerKAT+ telescope. Conclusions. Our findings point out that polarisation observations are particularly powerful for the study of large-scale magnetic fields, since they are not significantly affected by confusion noise. The unprecedented sensitivity and spatial resolution of the intermediatefrequency radio telescopes make them the favourite instruments for the study of these sources through polarimetric data, potentially allowing us to understand if the energy density of relativistic electrons is in equipartition with the magnetic field or rather coupled with the thermal gas density. Our results show that low-frequency instruments also represent a precious tool to study diffuse synchrotron emission in total intensity and polarisation.
Atomistic and cluster dynamics modeling of fission gas (Xe) diffusivity in TRISO fuel kernels
TRISO fuel particles are candidates for use in next generation reactors including gas reactors, fluoride salt-cooled high temperature reactors, and micro-reactors. The UCO fuel kernel consists of a uranium dioxide (UO) and uranium carbide mixture. The addition of UC helps suppress the formation of carbon monoxide gas, which led to failures during initial TRISO development. The addition of uranium carbide alters the chemistry of the UO kernel, which is known to influence performance parameters such as fission gas diffusivity, although the impact has not been quantified and no models exist that take the change in chemistry into account. Therefore, better understanding and more accurate models of the impact of chemistry on fuel performance are of high priority. In this paper, a first-principles density functional theory (DFT) and empirical potential based multi-scale study has been carried out to model the diffusivity of fission gas xenon (Xe) in UCO TRISO fuel kernels. The focus is on the UO component in the UCO fuel kernels, as that represents the largest volume fraction of the fuel kernels. The study relies on DFT and empirical potential calculations to determine Xe and point defect properties, which are then used in thermodynamic and kinetic models to predict diffusion for intrinsic conditions. In addition, the information is utilized in cluster dynamics simulations using the Centipede code to estimate the impact of irradiation on defect transport. Additionally, the presence of UC or UC in the UCO fuel kernels is shown to have a substantial impact on the UO non-stoichiometry by inducing oxygen vacancies and driving UO sub-stoichiometric, which causes much slower Xe diffusion in UCO compared to light water reactor UO fuel. The application of this model in fuel performance simulations using the Bison code is also demonstrated.
Characterizing the surface compositions of supported bimetallic PtSn clusters: Effects of cluster-support interactions and surface adsorbates
PtSn bimetallic clusters on TiO2(110) and highly oriented pyrolytic graphite (HOPG) surfaces have been characterized by scanning tunneling microscopy, low energy ion scattering (LEIS), Xray photoelectron spectroscopy, and temperature programmed desorption (TPD); density functional theory (DFT) calculations have also been performed to better understand adsorption of CO and D2 on the PtSn surfaces. On TiO2 at coverages of 2 ML of Pt and 2 ML of Sn, exclusively bimetallic clusters are formed for both orders of deposition because clusters of the first metal completely cover the surface such that all atoms of the second metal are incorporated into the existing clusters. In contrast, on HOPG, the high mobility and weak cluster-support interactions on HOPG result in much larger 2 ML monometallic clusters (~30 Å high) that do not completely cover the surface, and deposition of the second metal produces larger clusters as well as smaller ones. Despite the difference in cluster morphologies for the different orders of deposition and supports, the LEIS experiments demonstrate that in all cases, the PtSn clusters are rich in Sn at the surface, as expected based on the lower surface free energy for Sn compared to Pt. Furthermore, the +0.2 eV shift in the Sn(3d5/2) binding energy observed on all surfaces in the presence of Pt is consistent with PtSn alloy formation. Deposition of 2 ML of Sn on TiO2 produces two-dimensional clusters with oxidation of Sn and reduction of titania at the clustersupport interface, but addition of Pt to the Sn clusters causes Sn to diffuse away from this interface, leaving Sn in the metallic state. TPD experiments on 2 ML Pt/TiO2 with increasing coverages of Sn show that the number of adsorption sites for D2 sharply decreases to nearly zero at 0.5 ML, while CO adsorption decreases to zero only at much higher Sn coverages of 2 ML. DFT studies for Sn modified Pt surfaces and bulk structures demonstrate that for CO adsorption at low Sn coverages (<0.25 ML), the strong Pt-CO interactions induce diffusion of Pt to the cluster surface and the formation of a bulk Pt3Sn alloy, whereas D2 adsorption does not lead to interactions with the Pt surface that are strong enough to induce alloy formation. A single Sn adatom prevents D2 adsorption on four neighboring Pt atoms via site-blocking and the donation of electron density to Pt.
An X-ray survey of clusters of galaxies. IV - A survey of southern clusters and a compilation of upper limits for both Abell and southern clusters
The results of the HEAO 1 A-1 X-ray survey of galaxy clusters are reported. X-ray error boxes and intensities are presented for all clusters in the Abell catalog and for the catalog of southern clusters and groups compiled by Duus and Newell (1977). A correlation is derived on the basis of the X-ray luminosity function for 2-6 keV which may be used to calculate the contribution of clusters to the diffuse X-ray background at different energies. The cluster X-ray is estimated to be 9.3 percent (+ 1.9 or - 1.5 percent). Correlations between X-ray luminosity and other cluster properties are exmained, and it is found that the distribution of upper limits may be applied to obtaining a more precise estimate of the average X-ray luminosity of clusters. The Abell richness class and southern cluster concentrations were strongly correlated with X-ray luminosity. Correlations between optical x-ray luminosity and optical radius velocity dispersion, spiral fraction, and radio power are analyzed. The evidence for all these correlations was considered to be weak because of poor scatter in the data.
MASS CONTENT AND DYNAMICAL STATE OF 3 OPTICALLY SELECTED HIGH-Z CLUSTERS
As part of our analysis of the Chandra and XMM-Newton observations of the high redshift, optically selected cluster ElS0954-2023/22, we have identified Chandra sources in the field and measured their count rate and fluxes. From the 15 ksec Chandra ACIS-S observation, we detected eleven X-ray sources. Their positions and count rates are listed below. Our analysis also shows faint diffuse emission associated with the optically identified cluster. This information was used in a joint analysis of the XMM-Newton observation of the cluster emission to determine the luminosity and temperature of the diffuse cluster gas.
Expanding the Sample of Radio Minihalos in Galaxy Clusters
Radio minihalos are diffuse synchrotron sources of unknown origin found in the cool cores of some galaxy clusters. We use GMRT and VLA data to expand the sample of minihalos by reporting three new minihalo detections (A2667, A907, and PSZ1 G139.61+24.20) and confirming minihalos in five clusters (MACS J0159.8–0849, MACS J0329.6–0211, RXC J2129.6+0005, AS 780, and A3444). With these new detections and confirmations, the sample now stands at 23, the largest sample to date. For consistency, we also reanalyze archival VLA 1.4 GHz observations of seven known minihalos. We revisit possible correlations between the nonthermal emission and the thermal properties of their cluster hosts. Consistent with our earlier findings from a smaller sample, we find no strong relation between the minihalo radio luminosity and the total cluster mass. Instead, we find a strong positive correlation between the minihalo radio power and X-ray bolometric luminosity of the cool core (r < 70 kpc). This supplements our earlier result that most, if not all, cool cores in massive clusters contain a minihalo. Comparison of radio and Chandra X-ray images indicates that the minihalo emission is typically confined by concentric sloshing cold fronts in the cores of most of our clusters, supporting the hypothesis that minihalos arise from electron reacceleration by turbulence caused by core gas sloshing. Taken together, our findings suggest that the origin of minihalos should be closely related to the properties of thermal plasma in cluster cool cores.