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At least 1,135 records · Page 63
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Nuclear Computational Low Energy Initiative (NUCLEI)

The NUCLEI project, as defined by the scope of work, developed, implemented and run codes for large-scale computations of many topics in low-energy nuclear physics. Physics studied include the properties of nuclei and nuclear decays, nuclear structure and reactions, and the properties of nuclear matter. The computational techniques used include Quantum Monte Carlo, Configuration Interaction, Coupled Cluster, and Density Functional methods. The research program emphasized areas of high interest to current and possible future DOE nuclear physics facilities, including ATLAS and FRIB (nuclear structure and reactions, and nuclear astrophysics), TJNAF (neutron distributions in nuclei, few body systems, and electroweak processes), NIF (thermonuclear reactions), MAJORANA and FNPB (neutrinoless double-beta decay and physics beyond the Standard Model), and LANSCE (fission studies).

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Nitride Fuel Potential for Power Uprates

This work presents the methodology and current results for design analysis of grid supported pressurized water reactor cores using uranium nitride (UN) fuel in square arrays. Uranium nitride has a higher theoretical density and higher thermal conductivity than uranium oxide, allowing for lower fuel temperatures, longer cycle length and higher power densities with similar enrichment. In order to avoid the UN and high temperature water reaction, silicon carbide cladding has been proposed in place of Zircaloy cladding. The analysis aims at finding the maximum thermal power over a range of bundle geometries (rod diameter and pitch). The same methodology is applied to the design of UO{sub 2} oxide fueled cores to provide a fair comparison of the achievable power rating between the two fuel types. Steady-state limits are considered, including fuel bundle pressure drop, minimum departure from nucleate boiling ratio (MDNBR), fuel temperature, fuel rod vibrations and pin fretting and sliding wear. Transients such as loss of flow and overpower accident will be considered. A steady state analysis was undertaken to determine the maximum achievable power that can be sustained by square array fuel assemblies loaded with nitride and oxide fuels with same or better safety performances as the reference design. Steady-state design limits were applied including MDNBR, fuel bundle pressure drop, fuel temperature, cumulative sliding and fretting wear. The major conclusions of this study are as follows: 1) It is possible to achieve significant power increase for UN and UO{sub 2} compared to the reference core power output of 3400 MWth with smaller but more numerous rods and higher pitch over diameter ratios. A power uprate of 25% can be reached according to the VIPRE-MATLAB interface for full core analysis with the same number of spacer grids, and 32% according to the new MATLAB script for single hot channel analysis, with five more spacer grids. For this latter core, a higher enrichment would be required. 2) The nitride fuel temperature constraint from dissociation doesn't influence steady state performances as other design constraints such as MDNBR and pressure loss are more restrictive. The oxide fuel temperature constraint from fission gas release is reached in part of the study domain, but not in the region that allows for possible uprates. 3) As a result, the thermal hydraulic performance of UN and UO{sub 2} are similar. Differences in possible power uprates will arise from fretting and sliding wear. Wear depends of the time spent by the fuel in the core, which depends on burnup and heavy metal inventory. UN being denser, it can allow for power uprates or increased cycle length. There is a trade off between power uprates and cycle length with regards to fuel pin wear. Reducing fuel pin wear by reducing cycle length can allow for higher thermal power. This affects the plants' economics as well. This work will be completed by a transient analysis using CASMO4E, SIMULATE3 and SIMULATE3k to model the neutronics of a nitride fueled core. The transient performances will be used to determine the maximum power uprates while performing as well or better during transients as the reference design. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2018

The Clustering of High-redshift (2.9 ≤ $z$ ≤ 5.1) Quasars in SDSS Stripe 82

We present a measurement of the two-point autocorrelation function of photometrically selected high-$z$ quasars over ~100 deg 2 on the Sloan Digital Sky Survey Stripe 82 field. Selection is performed using three machine-learning algorithms in a six-dimensional optical/mid-infrared color space. Optical data from the Sloan Digital Sky Survey are combined with overlapping deep mid-infrared data from the $Spitzer$ IRAC Equatorial Survey and the $Spitzer$-HETDEX Exploratory Large-Area survey. Our selection algorithms are trained on the colors of known high-$z$ quasars. The selected quasar sample consists of 1378 objects and contains both spectroscopically confirmed quasars and photometrically selected quasar candidates. These objects span a redshift range of 2.9 ≤ $z$ ≤ 5.1 and are generally fainter than $i$ = 20.2, a regime that has lacked sufficient number density to perform autocorrelation function measurements of photometrically classified quasars. We compute the angular correlation function of these data, marginally detecting quasar clustering. We fit a single power law with an index of $δ$ = 1.39 ± 0.618 and amplitude of $θ_0$ = 0$^{\prime}_{.}$71 ± 0$^{\prime}_{.}$546 . A dark matter model is fit to the angular correlation function to estimate the linear bias. At the average redshift of our survey ($\langle z\rangle =3.38$), the bias is $b$ = 6.78 ± 1.79. Using this bias, we calculate a characteristic dark matter halo mass of 1.70–9.83$\times {10}^{12}{h}^{-1}\,{M}_{\odot }$. Our bias estimate suggests that quasar feedback intermittently shuts down the accretion of gas onto the central supermassive black hole at early times. If confirmed, these results hint at a level of luminosity dependence in the clustering of quasars at high-$z$.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Efficient calculation of nuclear spin-rotation constants from auxiliary density functional theory

The computation of the spin-rotation tensor within the framework of auxiliary density functional theory (ADFT) in combination with the gauge including atomic orbital (GIAO) scheme, to treat the gauge origin problem, is presented. For the spin-rotation tensor, the calculation of the magnetic shielding tensor represents the most demanding computational task. Employing the ADFT-GIAO methodology, the central processing unit time for the magnetic shielding tensor calculation can be dramatically reduced. In this work, the quality of spin-rotation constants obtained with the ADFT-GIAO methodology is compared with available experimental data as well as with other theoretical results at the Hartree-Fock and coupled-cluster level of theory. It is found that the agreement between the ADFT-GIAO results and the experiment is good and very similar to the ones obtained by the coupled-cluster single-doubles-perturbative triples-GIAO methodology. With the improved computational performance achieved, the computation of the spin-rotation tensors of large systems or along Born-Oppenheimer molecular dynamics trajectories becomes feasible in reasonable times. Three models of carbon fullerenes containing hundreds of atoms and thousands of basis functions are used for benchmarking the performance. Furthermore, a theoretical study of temperature effects on the structure and spin-rotation tensor of the H{sup 12}C–{sup 12}CH–DF complex is presented. Here, the temperature dependency of the spin-rotation tensor of the fluorine nucleus can be used to identify experimentally the so far unknown bent isomer of this complex. To the best of our knowledge this is the first time that temperature effects on the spin-rotation tensor are investigated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Black holes in young stellar clusters

We present theoretical models for stellar black hole (BH) properties in young, massive star clusters. Using a Monte Carlo code for stellar dynamics, we model realistic star clusters with N ≅ 5 × 10{sup 5} stars and significant binary fractions (up to 50%) with self-consistent treatments of stellar dynamics and stellar evolution. We compute the formation rates and characteristic properties of single and binary BHs for various representative ages, cluster parameters, and metallicities. Because of dynamical interactions and supernova (SN) kicks, more single BHs end up retained in clusters compared to BHs in binaries. We also find that the ejection of BHs from a cluster is a strong function of initial density. In low-density clusters (where dynamical effects are negligible), it is mainly SN kicks that eject BHs from the cluster, whereas in high-density clusters (initial central density ρ {sub c}(0) ∼ 10{sup 5} M {sub ☉} pc{sup –3} in our models) the BH ejection rate is enhanced significantly by dynamics. Dynamical interactions of binary systems in dense clusters also modify the orbital period and eccentricity distributions while increasing the probability of a BH having a more massive companion.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Development of a MOOSE-based crystal plasticity model with irradiation defect evolution for irradiation creep in 316

Irradiation creep and irradiation swelling are two of the lifetime limiting factors for structural materials in nuclear reactors. These mechanical effects are driven by irradiation defect evolution and the interaction of those defects with dislocations in the microstructure. We present here a coupled cluster dynamics – crystal plasticity approach to model irradiation swelling and creep behavior in 316 SS. The time-dependent evolution of irradiation defects is calculated with a cluster dynamics approach and passed to the crystal plasticity model to compute the dislocation evolution. We show the impact of the irradiation defect evolution on the stress state in the material, which drives inelastic deformation through dislocation motion. The inelastic deformation in the 316 SS is dependent on the dose rate, where the inelastic deformation driven by the early-stage irradiation defect evolution determines the mechanical behavior of the 316 SS.

316 Stainless Steels↗
DOE OSTI2020

Promoting the cleavage of C-O bonds at the interface between a metal oxide cluster and a Co(0001) support

As a first step toward the rational design of Co-based catalysts with a higher activity and selectivity, we determine how one can activate a C-O bond at the interface between a metal oxide cluster and a Co(0001) support. The hypothesis here is that the metal ions in metal oxide clusters on a Co(0001) support enhance the adsorption of CO and weaken the C-O bond strength, which can then facilitate the dissociation of the CO reactant. To test this hypothesis, we developed three computational models of Ti4O8/Co(0001), Zr4O8/Co(0001), and Mn8O8/Co(0001). We quantify the CO adsorption behavior at the interface sites between an oxide cluster and the Co(0001) support as well as the corresponding IR spectra. We correlate the computed CO stretch frequencies with their CO adsorption energies, as well as the CO stretch frequency with the C-O bond length, and related these findings to the changes in the chemical bonding in the bound CO. The interface is the most favorable site for CO adsorption. Adsorption results in an increase of the C-O bond length and a decrease in its vibrational frequency. From a chemical bonding analysis, the bond order in CO at this site drops from 3 (in the gas phase) to 1. This decrease in bond order is a necessary precursor stage for CO dissociation. The experimental measurements of the corresponding FTIR spectra support this point. The favorability of CO adsorption at the interface sites is due to an electron transfer from the metal ion in the metal oxide cluster to the O atom in CO. We establish a linear relationship between C-O bond length and CO frequency and this relationship is found to be independent of the support, type of metal oxide cluster, or the adsorption site.

Fischer-Tropsch Synthesis, Heterogeneous Catalysis↗
DOE OSTI2023

Magnetic contributions to corundum-eskolaite and corundum-hematite phase equilibria: A DFT cluster expansion study

Magnetic contributions have the potential to significantly influence predicted phase stability within alloy and mineral mixing phase diagrams, yet have been historically challenging to incorporate due to a significant increase to phase space sampling. Here, in this work, we employ a computational protocol that includes spin orientation as an additional configurational component within multi-component cluster expansions between magnetic and non-magnetic metal oxide alloys [calculated using density functional theory (DFT) and the generalized gradient approximation]. This approach was used to determine the effect of magnetic contributions to corundum-eskolaite and corundum-hematite phase equilibria from first principles. Two-component cluster expansions of the magnetic components of eskolaite and hematite were first performed showing the ability of this method to properly calculate their respective magnetic properties. Two-component cluster expansions were then performed for non-magnetic Al(III) and ferromagnetic Cr(III) and Fe(III), and phase diagrams were calculated for later comparison. Finally, a non-magnetic Al(III) and “up” and “down” magnetic configurations for anti-ferromagnetic Cr(III) and Fe(III) were performed. Magnetic contributions to the calculated phase diagram for the corundumeskolaite system were shown to be inconsequential but are vital for accurate determination of the corundum-hematite solvus.

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

BCFW tilings and cluster adjacency for the amplituhedron

In 2005, Britto, Cachazo, Feng, and Witten gave a recurrence (now known as the BCFW recurrence) for computing scattering amplitudes in N = 4 super Yang–Mills theory. Arkani-Hamed and Trnka subsequently introduced the amplituhedron to give a geometric interpretation of the BCFW recurrence. Arkani-Hamed and Trnka conjectured that each way of iterating the BCFW recurrence gives a “triangulation” or “tiling” of the m=4 amplituhedron. In this article, we prove the BCFW tiling conjecture of Arkani-Hamed and Trnka. We also prove the cluster adjacency conjecture for BCFW tiles of the amplituhedron, which says that facets of tiles are cut out by collections of compatible cluster variables for the Grassmannian Gr4,n. Moreover we show that each BCFW tile is the subset of the Grassmannian where certain cluster variables have particular signs.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Reaching new peaks for the future of the CMS HTCondor Global Pool

The CMS experiment at CERN employs a distributed computing infrastructure to satisfy its data processing and simulation needs. The CMS Submission Infrastructure team manages a dynamic HTCondor pool, aggregating mainly Grid clusters worldwide, but also HPC, Cloud and opportunistic resources. This CMS Global Pool, which currently involves over 70 computing sites worldwide and peaks at 350k CPU cores, is employed to successfully manage the simultaneous execution of up to 150k tasks. While the present infrastructure is sufficient to harness the current computing power scales, CMS latest estimates predict a noticeable expansion in the amount of CPU that will be required in order to cope with the massive data increase of the High-Luminosity LHC (HL-LHC) era, planned to start in 2027. This contribution presents the latest results of the CMS Submission Infrastructure team in exploring and expanding the scalability reach of our Global Pool, in order to preventively detect and overcome any barriers in relation to the HL-LHC goals, while maintaining high effciency in our workload scheduling and resource utilization.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Beyond quantum cluster theories: multiscale approaches for strongly correlated systems

The degrees of freedom that confer to strongly correlated systems their many intriguing properties also render them fairly intractable through typical perturbative treatments. For this reason, the mechanisms responsible for their technologically promising properties remain mostly elusive. Computational approaches have played a major role in efforts to fill this void. In particular, dynamical mean field theory and its cluster extension, the dynamical cluster approximation have allowed significant progress. However, despite all the insightful results of these embedding schemes, computational constraints, such as the minus sign problem in quantum Monte Carlo (QMC), and the exponential growth of the Hilbert space in exact diagonalization (ED) methods, still limit the length scale within which correlations can be treated exactly in the formalism. A recent advance aiming to overcome these difficulties is the development of multiscale many body approaches whereby this challenge is addressed by introducing an intermediate length scale between the short length scale where correlations are treated exactly using a cluster solver such QMC or ED, and the long length scale where correlations are treated in a mean field manner. At this intermediate length scale correlations can be treated perturbatively. This is the essence of multiscale many-body methods. Furthermore, we will review various implementations of these multiscale many-body approaches, the results they have produced, and the outstanding challenges that should be addressed for further advances.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Structured building model reduction toward parallel simulation

Building energy model reduction exchanges accuracy for improved simulation speed by reducing the number of dynamical equations. Parallel computing aims to improve simulation times without loss of accuracy but is poorly utilized by contemporary simulators and is inherently limited by inter-processor communication. This paper bridges these disparate techniques to implement efficient parallel building thermal simulation. We begin with a survey of three structured reduction approaches that compares their performance to a leading unstructured method. We then use structured model reduction to find thermal clusters in the building energy model and allocate processing resources. Experimental results demonstrate faster simulation and low error without any interprocessor communication.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Analyzing large data sets from XGC1 magnetic fusion simulations using apache spark

Apache Spark is explored as a tool for analyzing large data sets from the magnetic fusion simulation code XGCI. Implementation details of Apache Spark on the NERSC Edison supercomputer are discussed, including binary file reading, and parameter setup. Here, an unsupervised machine learning algorithm, k-means clustering, is applied to XGCI particle distribution function data, showing that highly turbulent spatial regions do not have common coherent structures, but rather broad, ring-like structures in velocity space.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

CompNanoTox2015: novel perspectives from a European conference on computational nanotoxicology on predictive nanotoxicology

A first European Conference on Computational Nanotoxicology, CompNanoTox, was held in November 2015 in Benahavís, Spain with the objectives to disseminate and integrate results from the European modeling and database projects (NanoPUZZLES, ModENPTox, PreNanoTox, MembraneNanoPart, MODERN, eNanoMapper and EU COST TD1204 MODENA) as well as to create synergies within the European NanoSafety Cluster. This conference was supported by the COST Action TD1204 MODENA on developing computational methods for toxicological risk assessment of engineered nanoparticles and provided a unique opportunity for crossfertilization among complementary disciplines. The efforts to develop and validate computational models crucially depend on high quality experimental data and relevant assays which will be the basis to identify relevant descriptors. The ambitious overarching goal of this conference was to promote predictive nanotoxicology, which can only be achieved by a close collaboration between the computational scientists (e.g. database experts, modeling experts for structure, (eco) toxicological effects, performance and interaction of nanomaterials) and experimentalists from different areas (in particular toxicologists, biologists, chemists and material scientists, among others). The main outcome and new perspectives of this conference are summarized here.

nanoqsar↗
DOE OSTI2019

Coupled‐cluster singles, doubles and perturbative triples with density fitting approximation for massively parallel heterogeneous platforms

Abstract A high‐performance implementation of the coupled‐cluster singles, doubles, and perturbative triples [CCSD(T)] is developed in the Massively Parallel Quantum Chemistry program. Novel features include: (1) reduced memory requirements via a density‐fitting (DF) CCSD implementation utilizing distributed lazy evaluation for tensors with more than two unoccupied indices and (2) the ability to utilize efficiently many‐core nodes (Intel Xeon Phi) and heterogeneous nodes with multiple NVIDIA GPUs on each node. All data that are greater than quadratic in the system size are distributed among processes. Excellent strong scaling is observed on distributed‐memory computers equipped with conventional CPUs, Intel Xeon Phi processors, and heterogeneous nodes with multiple NVIDIA GPUs Canonical CCSD(T) energies can be evaluated for systems containing 200 electrons and 1000 basis functions in a few days using a small size commodity cluster, with even larger computations possible on leadership‐class computing resources.

Peng, Chong↗
DOE OSTI2020

A Guide to Conquer the Biological Network Era Using Graph Theory

Networks are one of the most common ways to represent biological systems as complex sets of binary interactions or relations between different bioentities. In this article, we discuss the basic graph theory concepts and the various graph types, as well as the available data structures for storing and reading graphs. In addition, we describe several network properties and we highlight some of the widely used network topological features. We briefly mention the network patterns, motifs and models, and we further comment on the types of biological and biomedical networks along with their corresponding computer- and human-readable file formats. Finally, we discuss a variety of algorithms and metrics for network analyses regarding graph drawing, clustering, visualization, link prediction, perturbation, and network alignment as well as the current state-of-the-art tools. We expect this review to reach a very broad spectrum of readers varying from experts to beginners while encouraging them to enhance the field further.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

A reaction mechanism for plasma electrolysis of AgNO 3 forming silver nanoclusters and nanoparticles

In plasma-driven solution electrolysis (PDSE), gas-phase plasma-produced species interact with an electrolytic solution to produce, for example, nanoparticles. An atmospheric pressure plasma jet (APPJ) directed onto a liquid solution containing a metallic salt will promote reduction of metallic ions in solution, generating metallic clusters that nucleate to form nanoparticles. In this article, results from a computational investigation are discussed of a PDSE process in which a radio-frequency APPJ sustained in helium impinges on a silver nitrate solution, resulting in growth of silver nanoparticles. A reaction mechanism was developed and implemented in a global plasma chemistry model to predict nanoparticle growth. To develop the reaction mechanism, density functional theory was used to generate probable silver growth pathways up to Ag 9 . Neutral clusters larger than Ag 9 were classified as nanoparticles. Kinetic reaction rate coefficients for thermodynamically favorable growth pathways were estimated based on an existing, empirically determined base reaction mechanism for smaller Ag particle interactions. These rates were used in conjunction with diffusion-controlled reaction rate coefficients that were calculated for other Ag species. The role of anions in reduction of Agn ions in forming nanoparticles is also discussed. Oxygen containing impurities or admixtures to the helium, air entrainment into the APPJ, and dissociation of saturated water vapor above the solution can produce additional reactive oxygen species in solution, resulting in the production of anions and O 2 – in particular. For a given molarity, delivering a sufficient fluence of reducing species will produce similar nanoparticle densities and sizes for all applied power levels. In conclusion, comparisons are made to alternate models for nanoparticle formation, including charged nanoparticles and use of direct current plasmas.

36 MATERIALS SCIENCE↗
DOE OSTI2013

ON THE DISCREPANCY BETWEEN THEORETICAL AND X-RAY CONCENTRATION-MASS RELATIONS FOR GALAXY CLUSTERS

In the past 15 years, the concentration-mass relation has been investigated diffusely in theoretical studies. On the other hand, only recently has this relation been derived from X-ray observations. When that happened, the results caused a certain level of concern: the X-ray normalizations and slopes were found significantly dissimilar from those predicted by theory. We analyzed 52 galaxy clusters and groups, simulated with different descriptions of the physical processes that affect the baryonic component, with the purpose of determining whether these discrepancies are real or induced by biases in the computation of the concentration parameter or in the determination of the selection function of the cluster sample for which the analysis is carried out. In particular, we investigate how the simulated concentration-mass relation depends (1) on the radial range used to derive the concentration; (2) on the presence of baryons in the simulations, and on the effect of star formation and feedback from supernovae and active galactic nuclei (AGNs). Finally, we evaluate (3) how the results differ when adopting an X-ray approach for the analysis and (4) how the selection function based on X-ray luminosity can impact the results. All effects studied go in the direction of alleviating the discrepancy between observations and simulations, although with different significance: while the choice of the radial range to fit the profiles and the inclusion of the baryonic component play only a minor role, the X-ray approach to reconstruct the mass profiles and the selection of the cluster sample have a strong impact on the resulting concentration-mass relation. Extending the fit to the most central regions or reducing the fitting radius from the virial boundary to the typical X-ray external radius causes an increase of the normalization in radiative simulations by 5%-10%. In the second case, we measure a slope that is up to twice steeper than that derived by using the typical theoretical radial range. Radiative simulations including only supernova feedback produce 30% higher concentrations than the dark matter case. Such a difference is largely reduced when including the effect of AGN feedback. The concentration-mass relation derived from the X-ray synthetic catalog is significantly steeper due to the combination of several different effects, such as environment, dynamical state and dynamical history of the clusters, bias in mass and temperature measurements, and their dependence on the radius and on the mass of the system. Finally, selecting clusters according to their X-ray luminosity produces a net increase in both normalization and slope of the relation, since at fixed mass, the most luminous clusters are also the most concentrated.

79 ASTRONOMY AND ASTROPHYSICS↗