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At least 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Atomistic calculations of dislocation core energy in aluminium

A robust molecular-dynamics simulation method for calculating dislocation core energies has been developed. This method has unique advantages: It does not require artificial boundary conditions, is applicable for mixed dislocations, and can yield converged results regardless of the atomistic system size. Utilizing a high-fidelity bond order potential, we have applied this method in aluminium to calculate the dislocation core energy as a function of the angle β between the dislocation line and the Burgers vector. These calculations show that, for the face-centered-cubic aluminium explored, the dislocation core energy follows the same functional dependence on β as the dislocation elastic energy: E c = Asin 2 β + Bcos 2 β, and this dependence is independent of temperature between 100 and 300 K. By further analyzing the energetics of an extended dislocation core, we elucidate the relationship between the core energy and the core radius of a perfect versus an extended dislocation. As a result, with our methodology, the dislocation core energy can accurately be accounted for in models of dislocation-mediated plasticity.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Simulating Turbulence-aided Neutrino-driven Core-collapse Supernova Explosions in One Dimension

The core-collapse supernova (CCSN) mechanism is fundamentally 3D, with instabilities, convection, and turbulence playing crucial roles in aiding neutrino-driven explosions. Simulations of CCNSe including accurate treatments of neutrino transport and sufficient resolution to capture key instabilities remain among the most expensive numerical simulations in astrophysics, prohibiting large parameter studies in 2D and 3D. Studies spanning a large swath of the incredibly varied initial conditions of CCSNe are possible in 1D, though such simulations must be artificially driven to explode. We present a new method for including the most important effects of convection and turbulence in 1D simulations of neutrino-driven CCSNe, called Supernova Turbulence In Reduced-dimensionality, or STIR. Our new approach includes crucial terms resulting from the turbulent and convective motions of the flow. We estimate the strength of convection and turbulence using a modified mixinglength theory approach, introducing a few free parameters to the model that are fit to the results of 3D simulations. For sufficiently large values of the mixing-length parameter, turbulence-aided neutrino-driven explosions are obtained. We compare the results of STIR to high-fidelity 3D simulations and perform a parameter study of CCSN explosion using 200 solar-metallicity progenitor models from 9 to 120 M ⊙ . We find that STIR is a better predictor of which models will explode in multidimensional simulations than other methods of driving explosions in 1D. We also present a preliminary investigation of predicted observable characteristics of the CCSN population from STIR, such as the distributions of explosion energies and remnant masses.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

SNEWPY: A Data Pipeline from Supernova Simulations to Neutrino Signals

Current neutrino detectors will observe hundreds to thousands of neutrinos from Galactic supernovae, and future detectors will increase this yield by an order of magnitude or more. With such a data set comes the potential for a huge increase in our understanding of the explosions of massive stars, nuclear physics under extreme conditions, and the properties of the neutrino. However, there is currently a large gap between supernova simulations and the corresponding signals in neutrino detectors, which will make any comparison between theory and observation very difficult. SNEWPY is an open-source software package that bridges this gap. The SNEWPY code can interface with supernova simulation data to generate from the model either a time series of neutrino spectral fluences at Earth, or the total time-integrated spectral fluence. Data from several hundred simulations of core-collapse, thermonuclear, and pair-instability supernovae is included in the package. This output may then be used by an event generator such as sntools or an event rate calculator such as the SuperNova Observatories with General Long Baseline Experiment Simulator (SNOwGLoBES). Additional routines in the SNEWPY package automate the processing of the generated data through the SNOwGLoBES software and collate its output into the observable channels of each detector. In this paper we describe the contents of the package, the physics behind SNEWPY, the organization of the code, and provide examples of how to make use of its capabilities.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Evaluation of Cloud-resolving and Limited Area Model Intercomparison Simulations using TWP-ICE Observations. Part 1: Deep Convective Updraft Properties

Ten 3D cloud-resolving model (CRM) simulations and four 3D limited area model (LAM) simulations of an intense mesoscale convective system observed on January 23-24, 2006 during the Tropical Warm Pool – International Cloud Experiment (TWP-ICE) are compared with each other and with observed radar reflectivity fields and dual-Doppler retrievals of vertical wind speeds in an attempt to explain published results showing a high bias in simulated convective radar reflectivity aloft. This high bias results from ice water content being large, which is a product of large, strong convective updrafts, although hydrometeor size distribution assumptions modulate the size of this bias. Snow reflectivity can exceed 40 dBZ in a two-moment scheme when a constant bulk density of 100 kg m-3 is used. Making snow mass more realistically proportional to area rather than volume should somewhat alleviate this problem. Graupel, unlike snow, produces high biased reflectivity in all simulations. This is associated with large amounts of liquid water above the freezing level in updraft cores. Peak vertical velocities in deep convective updrafts are greater than dual-Doppler retrieved values, especially in the upper troposphere. Freezing of large rainwater contents lofted above the freezing level in simulated updraft cores greatly contributes to these excessive upper tropospheric vertical velocities. Strong simulated updraft cores are nearly undiluted, with some showing supercell characteristics. Decreasing horizontal grid spacing from 900 meters to 100 meters weakens strong updrafts, but not enough to match observational retrievals. Therefore, overly intense simulated updrafts may partly be a product of interactions between convective dynamics, parameterized microphysics, and large-scale environmental biases that promote different convective modes and strengths than observed.

clould-resolving↗
DOE OSTI2015

Mock-Up activities for the extraction of samples from a salt-stone disposal unit - 15502

Mock-up testing with respect to the core-drilling of simulant salt-stone grout was conducted to support the future retrieval of field-emplaced salt-stone samples from salt-stone Disposal Unit (SDU) Cell 2A. The primary objectives of extracting samples from SDU Cell 2A are to enable measurement of field-emplaced samples with respect to properties that influence long-term performance, such as saturated hydraulic conductivity, and to compare the measured properties for field-emplaced and comparable samples prepared in the laboratory. Initial mock-up activities (Phases 1 and 2) were conducted in Fiscal Years (FY) 2013 and 2014 in order to demonstrate the viability of standard core-drilling techniques that are typically employed for sampling concrete structures. The primary requirement for the core-drilling technique was that it should minimize the potential of physical or chemical sample changes that would artificially degrade key grout properties. Mock-up activities were aimed at optimizing the techniques for core-drilling, and subsequent sample extraction, using a set-up that mimicked, to the extent practical, both the physical characteristics, and operational complexities, of core-drilling salt-stone grout from the roof of the SDU. Samples extracted from the grout monolith were subsequently characterized with respect to saturated hydraulic conductivity and compressive strength, and compared to data for cast samples prepared using the same simulant salt-stone material. The comparison of these properties for the two sample types was expected to highlight potential flaws (e.g., micro-cracking) introduced by the core-drilling process. While the data for saturated hydraulic conductivity were virtually identical (approximately 2 E-09 cm/sec), the compressive strength of the core-drilled samples (approximately 3.5 MPa (500 psi)) was on average half that measured for the cast samples. It was suspected that increased water saturation and surface scoring of the core-drilled samples might account for the disparate compressive Strength data. During Phases 1 and 2 it was determined that cores could be successfully drilled and extracted to a depth of approximately 0.9 meters (3 feet) below the grout surface. Phase 3 (FY 2105) has been initiated and is primarily directed at demonstrating the ability to core-drill through approximately 1.8 meters (6 feet) of overlying grout to retrieve the desired sample from the SDU. The original drill depth of 0.6 - 0.9 meters (2-3 feet) was based on an SDU fill height of 5.6 meters (18.5 feet) and sample location of approximately 4.9 meters (16 feet); recently the allowable fill height in the SDUs has been increased to 6.5 meters (21.25 feet); hence the increased depth of overlying grout above the samples to be retrieved. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2026

Thermal-Hydraulic-Mechanical Modeling and Simulation of Sodium-Potassium–Cooled MARVEL Microreactor Core

The U.S. Department of Energy's Microreactor Program, with Idaho National Laboratory's development of a nuclear microreactor applications test bed named MARVEL, aims to support R&D for the deployment of small, transportable reactors across civilian, industrial, and defense sectors. The MARVEL microreactor, an 85-kWth thermal fission reactor, incorporates TRIGA nuclear fuel and a sodium-potassium eutectic as its primary coolant, designed for safety and efficiency, with natural circulation eliminating the risk of critical heat flux conditions. The reliance on natural circulation for primary cooling means the reactor avoids using fuel spacers to minimize core pressure drop, which could disrupt the primary coolant's natural flow. However, the reactor core’s tight P/D ratio of 1.05, in the absence of fuel spacers, could pose a risk of fuel rod contact and increased peak cladding temperatures. To ensure the reactor safety, this study conducted computational modeling and simulations to investigate the reactor's thermal-hydraulic-mechanical characteristics, including the reactor core heat transfer coefficients, the potential for rod-to-rod contact, and assessed its impact on peak cladding temperature and overall reactor safety. The computational analyses of the MARVEL microreactor core revealed that the thermal deformation of fuel rods under worst-case scenario may lead to the fuel rod contact, but the peak cladding temperatures will remain significantly lower than the safety criteria, ensuring the safety operation reactor without fuel spacers under normal operating conditions.

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗
DOE OSTI2020

Constraining Properties of the Next Nearby Core-collapse Supernova with Multimessenger Signals

With the advent of modern neutrino and gravitational wave (GW) detectors, the promise of multimessenger detections of the next galactic core-collapse supernova (CCSN) has become very real. Such detections will give insight into the CCSN mechanism and the structure of the progenitor star, and may resolve longstanding questions in fundamental physics. In order to properly interpret these detections, a thorough understanding of the landscape of possible CCSN events, and their multimessenger signals, is needed. We present detailed predictions of neutrino and GW signals from 1D simulations of stellar core collapse, spanning the landscape of core-collapse progenitors from 9 to 120 M ⊙ . In order to achieve explosions in 1D, we use the Supernova Turbulence In Reduced-dimensionality model, which includes the effects of turbulence and convection in 1D supernova simulations to mimic the 3D explosion mechanism. We study the GW emission from the 1D simulations using an astroseismology analysis of the protoneutron star. We find that the neutrino and GW signals are strongly correlated with the structure of the progenitor star and remnant compact object. Using these correlations, future detections of the first few seconds of neutrino and GW emission from a galactic CCSN may be able to provide constraints on stellar evolution independent of preexplosion imaging and the mass of the compact object remnant prior to fallback accretion.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

THE DEPENDENCE OF PRESTELLAR CORE MASS DISTRIBUTIONS ON THE STRUCTURE OF THE PARENTAL CLOUD

The mass distribution of prestellar cores is obtained for clouds with arbitrary internal mass distributions using a selection criterion based on the thermal and turbulent Jeans mass and applied hierarchically from small to large scales. We have checked this methodology by comparing our results for a log-normal density probability distribution function with the theoretical core mass function (CMF) derived by Hennebelle and Chabrier, namely a power law at large scales and a log-normal cutoff at low scales, but our method can be applied to any mass distributions representing a star-forming cloud. This methodology enables us to connect the parental cloud structure with the mass distribution of the cores and their spatial distribution, providing an efficient tool for investigating the physical properties of the molecular clouds that give rise to the prestellar core distributions observed. Simulated fractional Brownian motion (fBm) clouds with the Hurst exponent close to the value H = 1/3 give the best agreement with the theoretical CMF derived by Hennebelle and Chabrier and Chabrier's system initial mass function. Likewise, the spatial distribution of the cores derived from our methodology shows a surface density of companions compatible with those observed in Trapezium and Ophiucus star-forming regions. This method also allows us to analyze the properties of the mass distribution of cores for different realizations. We found that the variations in the number of cores formed in different realizations of fBm clouds (with the same Hurst exponent) are much larger than the expected root N statistical fluctuations, increasing with H.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Dynamics and observational signatures of core-collapse supernovae with central engines: hydrodynamics simulations with Monte Carlo post-processing

A long-lived central engine embedded in expanding supernova ejecta can alter the dynamics and observational signatures of the event, producing an unusually luminous, energetic, and/or rapidly evolving transient. We use 2D hydrodynamics simulations to study the effect of a central energy source, varying the amount, rate, and isotropy of the energy deposition. We post-process the results with a time-dependent Monte Carlo radiation transport code to extract observational signatures. The engine excavates a bubble at the centre of the ejecta, which becomes Rayleigh–Taylor unstable. Sufficiently powerful engines are able to break through the edge of the bubble and accelerate, shred, and compositionally mix the entire ejecta. The breakout of the engine-driven wind occurs at distinct rupture points, and the outflowing high-velocity gas may eventually give rise to radio emission. The dynamical impact of the engine leads to faster rising optical light curves, with photon escape facilitated by the faster expansion of the ejecta and the opening of low-density channels. For models with strong engines, the spectra are initially hot and featureless, but later evolve to resemble those of broad-line Ic supernovae. Under certain conditions, line emission from ionized, low-velocity material near the centre of the ejecta may be able to escape and produce narrow emission similar to that seen in interacting supernovae. We discuss how variability in the engine energy reservoir and injection rate could give rise to a heterogeneous set of events spanning multiple observational classes, including the fast blue optical transients, broad-line Ic supernovae, and superluminous supernovae.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

AMIP Simulation with the CAM4 Spectral Element Dynamical Core

We evaluate the climate produced by the Community Earth System Model, version 1, running with the new spectral-element atmospheric dynamical core option. The spectral-element method is congured to use a cubed-sphere grid, providing quasi-uniform resolution over the sphere, increased parallel scalability and removing the need for polar filters. It uses a fourth order accurate spatial discretization which locally conserves mass and moist total energy. Using the Atmosphere Model Intercomparison Project protocol, we compare the results from the spectral-element dy- namical core with those produced by the default nite-volume dynamical core and with observations.

CAM-SE↗
DOE OSTI2016

Comparing simulations of AGN feedback

We perform adaptive mesh refinement (AMR) and smoothed particle hydrodynamics (SPH) cosmological zoom simulations of a region around a forming galaxy cluster, comparing the ability of the methods to handle successively more complex baryonic physics. In the simplest, non-radiative case, the two methods are in good agreement with each other, but the SPH simulations generate central cores with slightly lower entropies and virial shocks at slightly larger radii, consistent with what has been seen in previous studies. The inclusion of radiative cooling, star formation, and stellar feedback leads to much larger differences between the two methods. Most dramatically, at z=5, rapid cooling in the AMR case moves the accretion shock to well within the virial radius, while this shock remains near the virial radius in the SPH case, due to excess heating, coupled with poorer capturing of the shock width. On the other hand, the addition of feedback from active galactic nuclei (AGNs) to the simulations results in much better agreement between the methods. For our AGN model, both simulations display halo gas entropies of 100 keV cm{sup 2}, similar decrements in the star formation rate, and a drop in the halo baryon content of roughly 30%. This is consistent with the AGN growth being self-regulated, regardless of the numerical method. However, the simulations with AGN feedback continue to differ in aspects that are not self-regulated, such that in SPH a larger volume of gas is impacted by feedback, and the cluster still has a lower entropy central core.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

Development of 3D full-core ERANOS-2.2/MCNPX-2.7.0 models and neutronic analysis of the BFS-2 zero-power facility

The present paper is addressing the development and validation against experimental data of 3D full-core models of the BFS-2 zero-power fast-reactor using both the deterministic system code ERANOS-2.2 and the stochastic code MCNPX-2.7.0. The model configuration of BFS considered for analysis is the BFS-62-3A benchmark. To extend the - deterministic/stochastic - code-to-code comparison, neutronic parameters, i.e. reactivity, neutron spectrum and reaction rates, were also simulated at the cell level with the Monte Carlo code SERPENT-1.1.7 with two modern data libraries, ENDF-B/VII and JEFF-3.1.1. The BFS-2 critical zero-power facility at the Inst. of Physics and Power Engineering (IPPE) was designed for simulations of the core and shielding of sodium-cooled, fast reactors, for neutron data validation and comparison with experimental results. At the BFS-2 facility, the BFS-62-3A critical benchmark experiment was set-up as a mock-up of the BN-600 reactor, with hybrid MOX fuel and stainless steel reflectors. A UO{sub 2} blanket and a large non-homogeneous stainless-steel reflector surround the core. The lattice is hexagonal of pitch 5.1 cm and metallic dowels are used to keep in central position cylindrical rods made of different types of material (fissile, fertile, blanket, plenum, shielding and absorber). A typical subassembly is formed in piling up various pellets of about 1 cm in height and 4.6 cm in diameter, conferring large heterogeneity in the axial direction. The full-core model development was a complex task due to the large number of subassemblies and the axial subassembly heterogeneity. In ERANOS-2.2, it was necessary to homogenize axially per region the pellets used to form the subassembly. The self-shielded macroscopic cross-sections were calculated using the cell code ECCO in association with JEFF-3.1 and ENDF/B-VI.8 data libraries. The core calculations were performed with broad cross-sections data in 33 neutron energy groups with the solver AVNM in the diffusion approximation, mostly. In MCNPX-2.7.0, a step-by-step approach was used, starting with a model in which the fissile rods were simulated on a homogeneous level, to finally integrate the actual heterogeneous description of the subassemblies. The code-to-code cell analysis performed between ECCO, SERPENT and MCNPX with different modern nuclear data library revealed that the results for the infinite multiplication factor between Monte Carlo and deterministic analysis are in good agreement ({Delta}p < 100 pcm). The differences between the results were observed to be larger for the neutron data libraries, with reactivity differences up to 350 pcm. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Comparative modeling of the disregistry and Peierls stress for dissociated edge and screw dislocations in Al

Many elementary deformation processes in metals involve the motion of dislocations. The planes of glide and specific processes dislocations prefer depend heavily on their atomic core structures. Atomistic simulations are desirable for dislocation modeling but their application to even sub-micron scale problems is in general computationally costly. Accordingly, continuum-based approaches, such as the phase-field microelasticity, phase-field dislocation dynamics (PFDD), generalized Peierls–Nabarro (GPN) models, and the concurrent atomistic–continuum (CAC) method, have attracted increasing attention in the field of dislocation modeling because they well represent both short-range cores interactions and long-range stress fields of dislocations. To better understand their similarities and differences, it is useful to compare these methods in the context of benchmark simulations and predictions. In this paper, we apply the CAC method and different PFDD variants – one of them is equivalent to a GPN model – to simulate an extended (i.e., dissociated) dislocation in Al with initially pure edge or pure screw character in terms of the disregistry. CAC and discrete forms of PFDD are also employed to calculate the Peierls stress. By conducting comprehensive convergence studies, we quantify the dependence of these measures on time/grid resolution and simulation cell size. Several important but often overlooked differences between PFDD/GPN variants are clarified. In conclusion, our work sheds light on the advantages and limitations of each method, as well as the path towards enabling them to effectively model complex dislocation processes at larger length scales.

36 MATERIALS SCIENCE↗
DOE OSTI2018

r -process Nucleosynthesis from Three-dimensional Magnetorotational Core-collapse Supernovae

Here, we investigate r -process nucleosynthesis in 3D general-relativistic magnetohydrodynamic simulations of rapidly rotating strongly magnetized core collapse. The simulations include a microphysical finite-temperature equation of state and a leakage scheme that captures the overall energetics and lepton number exchange due to postbounce neutrino emission and absorption. We track the composition of the ejected material using the nuclear reaction network SkyNet. Our results show that the 3D dynamics of magnetorotational core-collapse supernovae (CCSN) are important for their nucleosynthetic signature. We find that production of r -process material beyond the second peak is reduced by a factor of 100 when the magnetorotational jets produced by the rapidly rotating core undergo a kink instability. Our results indicate that 3D magnetorotationally powered CCSNe are robust r -process sources only if they are obtained by the collapse of cores with unrealistically large precollapse magnetic fields of the order of 10 13 G. Additionally, a comparison simulation that we restrict to axisymmetry results in overly optimistic r -process production for lower magnetic field strengths.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Simulation of X-ray transient absorption for following vibrations in coherently ionized F 2 molecules

We report femtosecond and attosecond X-ray transient absorption experiments are becoming increasingly sophisticated tools for probing nuclear dynamics. In this work, we explore and develop theoretical tools needed for interpretation of such spectra,in order to characterize the vibrational coherences that result from ionizing a molecule in a strong IR field. Ab initio data for F 2 is combined with simulations of nuclear dynamics, in order to simulate time-resolved X-ray absorption spectra for vibrational wavepackets after coherent ionization at 0 K and at finite temperature. Dihalogens pose rather difficult electronic structure problems, and the issues encountered in this work will be reflective of those encountered with any core–valence excitation simulation when a bond is breaking. The simulations reveal a strong dependence of the X-ray absorption maximum on the locations of the vibrational wave packets. A Fourier transform of the simulated signal shows features at the overtone frequencies of both the neutral and the cation, which reflect spatial interferences of the vibrational eigenstates. This provides a direct path for implementing ultrafast X-ray spectroscopic methods to visualize coherent nuclear dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗