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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

SHOULD ONE USE THE RAY-BY-RAY APPROXIMATION IN CORE-COLLAPSE SUPERNOVA SIMULATIONS?

We perform the first self-consistent, time-dependent, multi-group calculations in two dimensions (2D) to address the consequences of using the ray-by-ray+ transport simplification in core-collapse supernova simulations. Such a dimensional reduction is employed by many researchers to facilitate their resource-intensive calculations. Our new code (Fornax) implements multi-D transport, and can, by zeroing out transverse flux terms, emulate the ray-by-ray+ scheme. Using the same microphysics, initial models, resolution, and code, we compare the results of simulating 12, 15, 20, and 25 M {sub ⊙} progenitor models using these two transport methods. Our findings call into question the wisdom of the pervasive use of the ray-by-ray+ approach. Employing it leads to maximum post-bounce/pre-explosion shock radii that are almost universally larger by tens of kilometers than those derived using the more accurate scheme, typically leaving the post-bounce matter less bound and artificially more “explodable.” In fact, for our 25 M {sub ⊙} progenitor, the ray-by-ray+ model explodes, while the corresponding multi-D transport model does not. Therefore, in two dimensions, the combination of ray-by-ray+ with the axial sloshing hydrodynamics that is a feature of 2D supernova dynamics can result in quantitatively, and perhaps qualitatively, incorrect results.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

A common origin for globular clusters and ultra-faint dwarfs in simulations of the first galaxies

In this paper, the first in a series on galaxy formation before reionization, we focus on understanding what determines the size and morphology of stellar objects in the first low-mass galaxies, using parsec-scale cosmological simulations performed with an adaptive mesh hydrodynamics code. Although the dense gas in which stars are formed tends to have a disk structure, stars are found in spheroids with little rotation. Halos with masses between 10{sup 6} M{sub ⊙} and 5×10{sup 8} M{sub ⊙} form stars stochastically, with stellar masses in the range 10{sup 4} M{sub ⊙} to 2×10{sup 6} M{sub ⊙}. We observe, nearly independent of stellar mass, a large range of half-light radii for the stars, from a few parsecs to a few hundred parsecs and surface brightnesses and mass-to-light ratios ranging from those typical of globular clusters to ultra-faint dwarfs. In our simulations, stars form in dense stellar clusters with high gas-to-star conversion efficiencies and rather uniform metallicities. A fraction of these clusters remain bound after the gas is removed by feedback, but others are destroyed, and their stars, which typically have velocity dispersions of 20–40 km s{sup −1}, expand until they become bound by the dark matter halo. We thus speculate that the stars in ultra-faint dwarf galaxies may show kinematic and chemical signatures consistent with their origin in a few distinct stellar clusters. On the other hand, some globular clusters may form at the center of primordial dwarf galaxies and may contain dark matter, perhaps detectable in the outer parts.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Polarization Signatures of Kink Instabilities in the Blazar Emission Region from Relativistic Magnetohydrodynamic Simulations

Kink instabilities are likely to occur in the current-carrying magnetized plasma jets. Recent observations of the blazar radiation and polarization signatures suggest that the blazar emission region may be considerably magnetized. While the kink instability has been studied with first-principle magnetohydrodynamic (MHD) simulations, the corresponding time-dependent radiation and polarization signatures have not been investigated. In this paper, we perform comprehensive polarization-dependent radiation modeling of the kink instability in the blazar emission region based on relativistic MHD (RMHD) simulations. We find that the kink instability may give rise to strong flares with polarization angle (PA) swings or weak flares with polarization fluctuations, depending on the initial magnetic topology and magnetization. These findings are consistent with observations. Compared with the shock model, the kink model generates polarization signatures that are in better agreement with the general polarization observations. Therefore, we suggest that kink instabilities may widely exist in the jet environment and provide an efficient way to convert the magnetic energy and produce multiwavelength flares and polarization variations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Ab Initio Simulations of a Supernova-driven Galactic Dynamo in an Isolated Disk Galaxy

We study the magnetic field evolution of an isolated spiral galaxy, using isolated Milky Way–mass galaxy formation simulations and a novel prescription for magnetohydrodynamic (MHD) supernova feedback. Our main result is that a galactic dynamo can be seeded and driven by supernova explosions, resulting in magnetic fields whose strength and morphology are consistent with observations. In our model, supernovae supply thermal energy and a low-level magnetic field along with their ejecta. The thermal expansion drives turbulence, which serves a dual role by efficiently mixing the magnetic field into the interstellar medium and amplifying it by means of a turbulent dynamo. The computational prescription for MHD supernova feedback has been implemented within the publicly available ENZO code and is fully described in this paper. This improves upon ENZO 's existing modules for hydrodynamic feedback from stars and active galaxies. We find that the field attains microgauss levels over gigayear timescales throughout the disk. The field also develops a large-scale structure, which appears to be correlated with the disk’s spiral arm density structure. We find that seeding of the galactic dynamo by supernova ejecta predicts a persistent correlation between gas metallicity and magnetic field strength. We also generate all-sky maps of the Faraday rotation measure from the simulation-predicted magnetic field, and we present a direct comparison with observations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

A New Signal Model for Axion Cavity Searches from N -body Simulations

Signal estimates for direct axion dark matter (DM) searches have used the isothermal sphere halo model for the last several decades. While insightful, the isothermal model does not capture effects from a halo’s infall history nor the influence of baryonic matter, which has been shown to significantly influence a halo’s inner structure. The high resolution of cavity axion detectors can make use of modern cosmological structure-formation simulations, which begin from realistic initial conditions, incorporate a wide range of baryonic physics, and are capable of resolving detailed structure. This work uses a state-of-the-art cosmological N -body+Smoothed-Particle Hydrodynamics simulation to develop an improved signal model for axion cavity searches. Signal shapes from a class of galaxies encompassing the Milky Way are found to depart significantly from the isothermal sphere. A new signal model for axion detectors is proposed and projected sensitivity bounds on the Axion DM eXperiment (ADMX) data are presented.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2014

Extreme Environment Simulation - Current and New Capabilities to Simulate Venus and Other Planetary Bodies

Science, technology, and planetary mission communities have a growing interest in components and systems that are capable of working in extreme (high) temperature and pressure conditions. Terrestrial applications range from scientific research, aerospace, defense, automotive systems, energy storage and power distribution, deep mining and others. As the target environments get increasingly extreme, capabilities to develop and test the sensors and systems designed to operate in such environments will be required. An application of particular importance to the planetary science community is the ability for a robotic lander to survive on the Venus surface where pressures are nearly 100 times that of Earth and temperatures approach 500C. The scientific importance and relevance of Venus missions are stated in the current Planetary Decadal Survey. Further, several missions to Venus were proposed in the most recent Discovery call. Despite this interest, the ability to accurately simulate Venus conditions at a scale that can test and validate instruments and spacecraft systems and accurately simulate the Venus atmosphere has been lacking. This paper discusses and compares the capabilities that are known to exist within and outside the United States to simulate the extreme environmental conditions found in terrestrial or planetary surfaces including the Venus atmosphere and surface. The paper then focuses on discussing the recent additional capability found in the NASA Glenn Extreme Environment Rig (GEER). The GEER, located at the NASA Glenn Research Center in Cleveland, Ohio, is designed to simulate not only the temperature and pressure extremes described, but can also accurately reproduce the atmospheric compositions of bodies in the solar system including those with acidic and hazardous elements. GEER capabilities and characteristics are described along with operational considerations relevant to potential users. The paper presents initial operating results and concludes with a sampling of investigations or tests that have been requested or expected.

Extreme Environment↗
NASA NTRS2020

JSC-Rocknest: A Large-Scale Mojave Mars Simulant (MMS) Based Soil Simulant for In-Situ Resource Utilization Water-Extraction Studies

The Johnson Space Center-Rocknest (JSC-RN) simulant was developed in response to a need by NASA's Advanced Exploration Systems (AES) In-Situ Resource Utilization (ISRU) project for a simulant to be used in component and system testing for water extraction from Mars regolith. JSC-RN was designed to be chemically and mineralogically similar to material from the aeolian sand shadow named Rocknest in Gale Crater, particularly the 1-3 wt.% low temperature (<450 ºC) water release as measured by the Sample Analysis at Mars (SAM) instrument on the Curiosity rover. Sodium perchlorate, goethite, pyrite, ferric sulfate, regular and high capacity granular ferric oxide, and forsterite were added to a Mojave Mars Simulant (MMS) base in order to match the mineralogy, evolved gases, and elemental chemistry of Rocknest. Mineral and rock components were sent to the United States Geological Survey (USGS) in Denver for mixing. Approximately 800 kg of JSC-RN was sent back to NASA in 5 gallon buckets, which were subsampled and characterized. All samples of the USGS-produced simulants had similar evolved gas profiles as a small prototype batch of JSC-RN made in JSC laboratories, with the exception of HCl, and were similar in terms of mineralogy and total chemistry. Also, all JSC-RN subsamples were homogenous and had similar mineralogy, total chemistry, and low-temperature evolved gas profiles as the Rocknest aeolian sand shadow examined with Curiosity’s instrument suite on Mars. In particular, the low temperature water releases were similar and the amount of water evolved from JSC-RN at <450 ºC was similar to the water content of Rocknest based on SAM water peak integrations. Overall, JSC-RN is ideally suited for ISRU studies of water extraction of global martian soil due to its excellent agreement with measured properties of martian soils and its proven feasibility for large-scale production.

Simulant↗
DOE OSTI2013

Using Mesoscale Weather Model Output as Boundary Conditions for Atmospheric Large-Eddy Simulations and Wind-Plant Aerodynamic Simulations (Presentation)

Wind plant aerodynamics are directly affected by the microscale weather, which is directly influenced by the mesoscale weather. Microscale weather refers to processes that occur within the atmospheric boundary layer with the largest scales being a few hundred meters to a few kilometers depending on the atmospheric stability of the boundary layer. Mesoscale weather refers to large weather patterns, such as weather fronts, with the largest scales being hundreds of kilometers wide. Sometimes microscale simulations that capture mesoscale-driven variations (changes in wind speed and direction over time or across the spatial extent of a wind plant) are important in wind plant analysis. In this paper, we present our preliminary work in coupling a mesoscale weather model with a microscale atmospheric large-eddy simulation model. The coupling is one-way beginning with the weather model and ending with a computational fluid dynamics solver using the weather model in coarse large-eddy simulation mode as an intermediary. We simulate one hour of daytime moderately convective microscale development driven by the mesoscale data, which are applied as initial and boundary conditions to the microscale domain, at a site in Iowa. We analyze the time and distance necessary for the smallest resolvable microscales to develop.

17 WIND ENERGY↗
DOE OSTI2017

Empirical Study of Simulation Fidelity in Geographically Distributed Real-Time Simulations

Interconnection of digital real-time simulators over wide-area communication networks is an innovative approach to extend local simulation capabilities. Furthermore it allows for integration of geographically dispersed (Power) Hardware-in-the-Loop resources, thus providing a flexible framework for creating large-scale and unique experiments. An empirical characterization of simulation fidelity is provided in this paper. We analyze different sources of fidelity degradation in geographically distributed real-time simulation of transmission-distribution case study.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

Simulation of Peach Bottom turbine trip transients TT1, TT2 and TT3 with SIMULATE-3K

The Peach Bottom 2 Turbine Trip transients tests TT1, TT2 and TT3 are simulated with SIMULATE-3K. This work provides the initial basis for evaluation of the capabilities and accuracy of coupled 3D neutronics/thermal hydraulics best estimate calculations for support of safety analysis. Selected results, obtained with SIMULATE-3K, are compared to available measurements and benchmark results. The comparisons are analyzed and the application of SIMULATE-3K for best estimate analysis approach within the safety analysis methodology is discussed. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2021

PyCCE: A python package for custer correlation expansion simulations of spin qubit dynamics.

PyCCE, an open-source Python library for simulating the dynamics of spin qubits in a spin bath, is presented using the cluster-correlation expansion (CCE) method. PyCCE includes modules to generate realistic spin baths, employing coupling parameters computed from first principles with electronic structure codes, and enables the user to run simulations with either the conventional or generalized CCE method. Three use cases of the Python library are illustrated: the calculation of the Hahn-echo coherence time of the nitrogen-vacancy in diamond; the calculation of the coherence time of the basal divacancy in silicon carbide at avoided crossings; and the calculation for magnetic field orientation-dependent dynamics of a shallow donor in silicon. The complete documentation, downloadable tutorials, and installation instructions are available at https://pycce.readthedocs.io/en/latest/.

coherence↗
DOE OSTI2019

Identification and mapping of riverbed sediment facies in the Columbia River through integration of field observations and numerical simulations

In the Hanford Reach of the Columbia River, a thin layer of recent alluvium overlies the sedimentary formations that comprise the unconfined groundwater aquifer. Experimental and modeling studies have demonstrated that this alluvial layer exerts significant control on the exchange of groundwater and surface water (hydrologic exchange flux), and is associated with elevated levels of biogeochemical activity. This layer is also observed to be strongly heterogeneous, and quantifying the spatial distribution of properties over the range of scales of interest is challenging. Facies are elements of a sediment classification scheme that groups complex geologic materials into a set of discrete classes according to distinguishing features. Facies classifications have been used as a framework for assigning heterogeneous material properties to grid cells of numerical models of flow and reactive transport in subsurface media. The usefulness of such an approach hinges on being able to relate facies to quantitative properties needed for flow and reactive transport modeling, and on being able to map facies over the domain of interest using readily available information. While aquifer facies have been used in various modeling contexts, application of this concept to riverbed sediments is relatively new. Here we describe an approach for categorizing and mapping recent alluvial (riverbed) sediments based on the integration of diverse observations with numerical simulations of river hydrodynamics. The facies have distinct distributions of sediment texture which correspond to variations in hydraulic properties, and therefore provide a useful framework for assigning heterogeneous properties in numerical simulations of hydrologic exchange flows and biogeochemical processes.

Hou, Zhangshuan↗
DOE OSTI2021

iSPECTRON: a simulation interface for linear and nonlinear spectra with ab-initio quantum chemistry software

We introduce iSPECTRON, an open source (under the Educational Community License version 2.0) program that parses data from common quantum chemistry software (NWChem, OpenMolcas, Gaussian, Cobramm, etc.), produces the input files for the simulation of linear and nonlinear spectroscopy of molecules with the Spectron code, and analyzes the spectra with a broad range of tools. Vibronic spectra are expressed in term of the electronic eigenstates, obtained through quantum chemistry computations, and vibrational/bath effects are incorporated in the framework of the displaced harmonic oscillator model, where all required quantities are computed at the Franck-Condon point. The code capabilities are illustrated by simulating linear absorption, transient absorption and two dimensional electronic spectra of the pyrene molecule. Two levels of electronic structure theory, TDDFT (with NWChem) and RASSCF/RASPT2 (with OpenMolcas), are compared where possible. Acknowledgements: F.S., A.N., D.R.N., N.G., S.M, M.G. acknowledge support from the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division under Award Nos. DE-SC0019484, KC-030103172684. The Spectron code was developed with support from the National Science Foundation (Grant CHE- 1953045). This research benefited from computational resources provided by EMSL, a DOE Office of Science User Facility sponsored by the Office of Biological and Environmental Research and located at PNNL. PNNL is operated by Battelle Memorial Institute for the United States Department of Energy under DOE Contract No. DE-AC05-76RL1830.

Segatta, Francesco↗
DOE OSTI2018

Cytosolic expression, solution structures, and molecular dynamics simulation of genetically encodable disulfide‐rich de novo designed peptides

Abstract Disulfide‐rich peptides represent an important protein family with broad pharmacological potential. Recent advances in computational methods have made it possible to design new peptides which adopt a stable conformation de novo. Here, we describe a system to produce disulfide‐rich de novo peptides using Escherichia coli as the expression host. The advantage of this system is that it enables production of uniformly 13 C‐ and 15 N‐labeled peptides for solution nuclear magnetic resonance (NMR) studies. This expression system was used to isotopically label two previously reported de novo designed peptides, and to determine their solution structures using NMR. The ensemble of NMR structures calculated for both peptides agreed well with the design models, further confirming the accuracy of the design protocol. Collection of NMR data on the peptides under reducing conditions revealed a dependency on disulfide bonds to maintain stability. Furthermore, we performed long‐time molecular dynamics (MD) simulations with tempering to assess the stability of two families of de novo designed peptides. Initial designs which exhibited a stable structure during simulations were more likely to adopt a stable structure in vitro , but attempts to utilize this method to redesign unstable peptides to fold into a stable state were unsuccessful. Further work is therefore needed to assess the utility of MD simulation techniques for de novo protein design.

Buchko, Garry W.↗
DOE OSTI2016

Sources of errors in the simulation of south Asian summer monsoon in the CMIP5 GCMs

Accurate simulation of the South Asian summer monsoon (SAM) is still an unresolved challenge. There has not been a benchmark effort to decipher the origin of undesired yet virtually invariable unsuccessfulness of general circulation models (GCMs) over this region. This study analyzes a large ensemble of CMIP5 GCMs to show that most of the simulation errors in the precipitation distribution and their driving mechanisms are systematic and of similar nature across the GCMs, with biases in meridional differential heating playing a critical role in determining the timing of monsoon onset over land, the magnitude of seasonal precipitation distribution and the trajectories of monsoon depressions. Errors in the pre-monsoon heat low over the lower latitudes and atmospheric latent heating over the slopes of Himalayas and Karakoram Range induce significant errors in the atmospheric circulations and meridional differential heating. Lack of timely precipitation further exacerbates such errors by limiting local moisture recycling and latent heating aloft from convection. Most of the summer monsoon errors and their sources are reproducible in the land–atmosphere configuration of a GCM when it is configured at horizontal grid spacing comparable to the CMIP5 GCMs. While an increase in resolution overcomes many modeling challenges, coarse resolution is not necessarily the primary driver in the exhibition of errors over South Asia. These results highlight the importance of previously less well known pre-monsoon mechanisms that critically influence the strength of SAM in the GCMs and highlight the importance of land–atmosphere interactions in the development and maintenance of SAM.

CMIP5↗
DOE OSTI2018

Toward prethreshold gate-based quantum simulation of chemical dynamics: using potential energy surfaces to simulate few-channel molecular collisions

Here, one of the most promising applications of an error-corrected universal quantum computer is the efficient simulation of complex quantum systems such as large molecular systems. In this application, one is interested in both the electronic structure such as the ground state energy and dynamical properties such as the scattering cross section and chemical reaction rates. However, most theoretical work and experimental demonstrations have focused on the quantum computation of energies and energy surfaces. In this work, we attempt to make the prethreshold (not error-corrected) quantum simulation of dynamical properties practical as well. We show that the use of precomputed potential energy surfaces and couplings enables the gate-based simulation of few-channel but otherwise realistic molecular collisions. Our approach is based on the widely used Born–Oppenheimer approximation for the structure problem coupled with a semiclassical method for the dynamics. In the latter the electrons are treated quantum mechanically but the nuclei are classical, which restricts the collisions to high energy or temperature (typically above ≈10 eV). By using operator splitting techniques optimized for the resulting time-dependent Hamiltonian simulation problem, we give several physically realistic collision examples, with 3–8 channels and circuit depths < 1000.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Influence of Wetting on Viscous Fingering Via 2D Lattice Boltzmann Simulations

We present simulations of two-phase flow using the Rothman and Keller colour gradient Lattice Boltzmann method to study viscous fingering when a “red fluid” invades a porous model initially filled with a “blue” fluid with different viscosity. We conducted eleven suites of 81 numerical experiments totalling 891 simulations, where each suite had a different random realization of the porous model and spanned viscosity ratios in the range $$M\in [0.01,100]$$ M ϵ [ 0.01 , 100 ] and wetting angles in the range $$\theta _w\in [180^\circ ,0^\circ ]$$ θ w ϵ [ 180 ° , 0 ° ] to allow us to study the effect of these parameters on the fluid-displacement morphology and saturation at breakthrough (sweep). Although sweep often increased with wettability, this was not always so and the sweep phase space landscape, defined as the difference in saturation at a given wetting angle relative to saturation for the non-wetting case, had hills, ridges and valleys. At low viscosity ratios, flow at breakthrough is localized through narrow fingers that span the model. After breakthrough, the flow field continues to evolve and the saturation continues to increase albeit at a reduced rate, and eventually exceeds 90% for both non-wetting and wetting cases. The existence of a complicated sweep phase space at breakthrough, and continued post-breakthrough evolution suggests the hydrodynamics and sweep is a complicated function of wetting angle, viscosity ratio and time, which has major potential implications to Enhanced Oil Recovery by water flooding, and hence, on estimates of global oil reserves. Validation of these results via experiments is required to ensure they translate to field studies.

Engineering↗