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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Temperature structure of the intracluster medium from smoothed-particle hydrodynamics and adaptive-mesh refinement simulations

Analyses of cosmological hydrodynamic simulations of galaxy clusters suggest that X-ray masses can be underestimated by 10%-30%. The largest bias originates from both violation of hydrostatic equilibrium (HE) and an additional temperature bias caused by inhomogeneities in the X-ray-emitting intracluster medium (ICM). To elucidate this large dispersion among theoretical predictions, we evaluate the degree of temperature structures in cluster sets simulated either with smoothed-particle hydrodynamics (SPH) or adaptive-mesh refinement (AMR) codes. We find that the SPH simulations produce larger temperature variations connected to the persistence of both substructures and their stripped cold gas. This difference is more evident in nonradiative simulations, whereas it is reduced in the presence of radiative cooling. We also find that the temperature variation in radiative cluster simulations is generally in agreement with that observed in the central regions of clusters. Around R {sub 500} the temperature inhomogeneities of the SPH simulations can generate twice the typical HE mass bias of the AMR sample. We emphasize that a detailed understanding of the physical processes responsible for the complex thermal structure in ICM requires improved resolution and high-sensitivity observations in order to extend the analysis to higher temperature systems and larger cluster-centric radii.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Refined rotational period, pole solution, and shape model for (3200) Phaethon

(3200) Phaethon exhibits both comet- and asteroid-like properties, suggesting it could be a rare transitional object such as a dormant comet or previously volatile-rich asteroid. This justifies detailed study of (3200) Phaethon's physical properties as a better understanding of asteroid-comet transition objects can provide insight into minor body evolution. We therefore acquired time series photometry of (3200) Phaethon over 15 nights from 1994 to 2013, primarily using the Tektronix 2048 × 2048 pixel CCD on the University of Hawaii 2.2 m telescope. We utilized light curve inversion to (1) refine (3200) Phaethon's rotational period to P = 3.6032 ± 0.0008 hr; (2) estimate a rotational pole orientation of λ = +85° ± 13° and β = –20° ± 10°; and (3) derive a shape model. We also used our extensive light curve data set to estimate the slope parameter of (3200) Phaethon's phase curve as G ∼ 0.06, consistent with C-type asteroids. We discuss how this highly oblique pole orientation with a negative ecliptic latitude supports previous evidence for (3200) Phaethon's origin in the inner main asteroid belt as well as the potential for deeply buried volatiles fueling impulsive yet rare cometary outbursts.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

3D ADAPTIVE MESH REFINEMENT SIMULATIONS OF THE GAS CLOUD G2 BORN WITHIN THE DISKS OF YOUNG STARS IN THE GALACTIC CENTER

The dusty, ionized gas cloud G2 is currently passing the massive black hole in the Galactic Center at a distance of roughly 2400 Schwarzschild radii. We explore the possibility of a starting point of the cloud within the disks of young stars. We make use of the large amount of new observations in order to put constraints on G2's origin. Interpreting the observations as a diffuse cloud of gas, we employ three-dimensional hydrodynamical adaptive mesh refinement (AMR) simulations with the PLUTO code and do a detailed comparison with observational data. The simulations presented in this work update our previously obtained results in multiple ways: (1) high resolution three-dimensional hydrodynamical AMR simulations are used, (2) the cloud follows the updated orbit based on the Brackett-γ data, (3) a detailed comparison to the observed high-quality position–velocity (PV) diagrams and the evolution of the total Brackett-γ luminosity is done. We concentrate on two unsolved problems of the diffuse cloud scenario: the unphysical formation epoch only shortly before the first detection and the too steep Brackett-γ light curve obtained in simulations, whereas the observations indicate a constant Brackett-γ luminosity between 2004 and 2013. For a given atmosphere and cloud mass, we find a consistent model that can explain both, the observed Brackett-γ light curve and the PV diagrams of all epochs. Assuming initial pressure equilibrium with the atmosphere, this can be reached for a starting date earlier than roughly 1900, which is close to apo-center and well within the disks of young stars.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

GRChombo : Numerical relativity with adaptive mesh refinement

In this work, we introduce GRChombo: a new numerical relativity code which incorporates full adaptive mesh refinement (AMR) using block structured Berger-Rigoutsos grid generation. The code supports non-trivial 'many-boxes-in-many-boxes' mesh hierarchies and massive parallelism through the message passing interface. GRChombo evolves the Einstein equation using the standard BSSN formalism, with an option to turn on CCZ4 constraint damping if required. The AMR capability permits the study of a range of new physics which has previously been computationally infeasible in a full 3 + 1 setting, while also significantly simplifying the process of setting up the mesh for these problems. We show that GRChombo can stably and accurately evolve standard spacetimes such as binary black hole mergers and scalar collapses into black holes, demonstrate the performance characteristics of our code, and discuss various physics problems which stand to benefit from the AMR technique.

Clough, Katy (ORCID:0000000188411522)↗
DOE OSTI2013

Exploring Vainshtein mechanism on adaptively refined meshes

There has been a lot of research interest in modified gravity theories which utilise the Vainshtein mechanism to recover standard general relativity in regions with high matter density, such as the Dvali-Gabadadze-Porrati and Galileon models. The strong nonlinearity in the field equations of these theories implies that accurate theoretical predictions could only be made using high-resolution cosmological simulations. Previously, such simulations were usually done on regular meshes, which limits both their performance and the accuracy. In this paper, we report the development of a new algorithm and code, based on ECOSMOG, that uses adaptive mesh refinements to improve the efficiency and precision in simulating the models with Vainshtein mechanism. We have made various code tests against the numerical reliability, and found consistency with previous simulations. We also studied the velocity field in the self-accelerating branch of the DGP model. The code, parallelised using MPI, is suitable for large cosmological simulations of Galileon-type modified gravity theories.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Endowing low fatigue for elastocaloric effect by refined hierarchical microcomposite in additive manufactured NiTiCuCo alloy

Abstract NiTiCu-based shape memory alloys have been considered as ideal materials for solid-state refrigeration due to their superb cycling stability for elastocaloric effect. However, the embrittlement and deterioration caused by secondary phase and coarse grains restrict their applications, and it is still challenging since the geometric components are required. Here, bulk NiTiCuCo parts with excellent forming quality were fabricated by laser powder bed fusion (LPBF) technique. The as-fabricated alloy exhibits refined three-phases hierarchical microcomposite formed based on the rapid cooling mode of LPBF, composed of intricate dendritic Ti 2 Ni–NiTi composite and nano Ti 2 Cu embedded inside the NiTi-matrix. This configuration endows far superior elastocaloric stability compared to the as-cast counterpart. The low fatigue stems from the strong elastic coupling between the interphases with reversible martensite transformation, revealed byin-situsynchrotron high-energy x-ray diffraction. The fabrication of NiTiCuCo alloy via LPBF fills the bill of complex geometric structures for elastocaloric NiTiCu alloys. The understanding of interphase micro-coupling could provide the guide for designing LPBF fabricated shape memory-based composites, enabling their applications for special demands on other functionalities.

Engineering↗
DOE OSTI2022

OpenMDlr: parallel, open-source tools for general protein structure modeling and refinement from pairwise distances

Easy-to-use, open-source, general-purpose programs for modeling a protein structure from inter-atomic distances are needed for modeling from experimental data and refinement of predicted protein structures. OpenMDlr is an open-source Python package for modeling protein structures from pairwise distances between any atoms, and optionally, dihedral angles. Finally, we provide a user-friendly input format for harnessing modern biomolecular force fields in an easy-to-install package that can efficiently make use of multiple compute cores.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Axion Mass Prediction from Adaptive Mesh Refinement Cosmological Lattice Simulations

The quantum chromodynamics (QCD) axion arises as the pseudo-Goldstone mode of a spontaneously broken Abelian Peccei-Quinn (PQ) symmetry. If the scale of PQ symmetry breaking occurs below the inflationary reheat temperature and the domain wall number is unity, then there is a unique axion mass that gives the observed dark matter (DM) abundance. Computing this mass has been the subject of intensive numerical simulations for decades since the mass prediction informs laboratory experiments. Axion strings develop below the PQ symmetry-breaking temperature, and as the string network evolves, it emits axions that go on to become the DM. A key ingredient in the axion mass prediction is the spectral index of axion radiation emitted by the axion strings. We compute this index in this Letter using the most precise and accurate large-scale simulations to date of the axion-string network leveraging adaptive mesh refinement to achieve the precision that would, otherwise, require a static lattice with 262,144 3 lattice sites. We find a scale-invariant axion radiation spectrum to within 1% precision and find no evidence that the spectral index of radiation evolves with time. Accounting for axion production from strings prior to the QCD phase transition leads us to predict that the axion mass should be approximately 𝑚 𝑎 ∈ (45, 65) μ ⁢eV. However, we provide preliminary evidence that axions are produced in greater quantities from the string-domain-wall network collapse during the QCD phase transition, potentially increasing the mass prediction to as much as 300 μ ⁢eV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Refining the two-band model for highly compensated semimetals using thermoelectric coefficients

In studying compensated semimetals, the two-band model has proven extremely useful in capturing electrical conductivity under magnetic field, as a function of density and mobility of electronlike and holelike carriers. However, it rarely offers practical insight into magnetothermoelectric properties. Here, in this work, we report the field dependence of thermoelectric (TE) coefficients in a highly compensated semimetal NbSb 2 , where we find the Seebeck (𝑆 𝑥⁢𝑥 ) and Nernst (𝑆 𝑥⁢𝑦 ) coefficients increase quadratically and linearly with applied magnetic field, respectively. Such field dependence was predicted in previous work that studied a system of two parabolic bands, within semiclassical Boltzmann transport theory when the following two conditions are simultaneously met: 𝜔 𝑐 ⁢𝜏 ≫ 1 and tan ⁡𝜃 𝐻 ≪ 1, where 𝜔 𝑐 and 𝜏 refer to the cyclotron frequency and relaxation time, respectively, and 𝜃 𝐻 is the Hall angle. Under these conditions, we find the field dependence of the TE coefficients directly provides a relation between the electronlike (𝑛 𝑒 ) and holelike (𝑛 ℎ ) carrier densities, which in turn can be used to refine two-band model fitting. With this, we find the compensation factor ($\frac{|Δ⁢𝑛|}{𝑛_{𝑒}}$, where Δ⁢𝑛 = 𝑛 𝑒 −𝑛 ℎ ) of NbSb 2 is two orders of magnitude smaller than what was found in unrestricted fitting, resulting in a larger saturation-field scale for magnetoresistance. Within the same framework of the semiclassical theory, we also deduce that the thermoelectric Hall angle tan⁡ 𝜃 𝛾 = $\frac{𝑆_{𝑥⁢𝑦}}{𝑆_{𝑥⁢𝑥}}$ can be expressed as ($\frac{Δ⁢𝑛}{𝑛_{𝑒}}$ ×𝜔 𝑐 ⁢𝜏) −1 , which serves as a parameter to predict the degree of compensation. Our findings offer crucial insights into identifying empirical conditions for field-induced enhancement of TE performance and into engineering-efficient thermoelectric devices based on semimetallic materials.

electrical conductivity↗
DOE OSTI2012

Magnetic interactions in the multiferroic phase of CuFe1 xGaxO2 (x = 0.035) refined by inelastic neutron scattering with uniaxial-pressure control of domain structure

We have performed inelastic neutron scattering measurements in the ferroelectric noncollinear- magnetic phase of CuFe1 xGaxO2 (CFGO) with x = 0.035 under applied uniaxial pressure. This system has three types of magnetic domains with three different orientations reflecting the trigonal symmetry of the crystal structure. To identify the magnetic excitation spectrum corresponding to a magnetic domain, we have produced a nearly single-domain multiferroic phase by applying a uniaxial pressure of 10 MPa onto the [1 10] surfaces of a single crystal CFGO sample. As a result, we have successfully observed the single-domain spectrum in the multiferroic phase. Using the Hamiltonian employed in the previous inelastic neutron scattering study on the multi-domain multiferroic phase of CFGO (x = 0.035) [Haraldsen et al. Phys. Rev. B 82 020404R (2010)], we have refined the Hamiltonian parameters so as to simultaneously reproduce both of the observed single-domain and multi-domaim spectra. Comparing between the Hamiltonian parameters in the multiferroic phase of CFGO and in the collinear four-sublattice magnetic ground state of undoped CuFeO2 [Nakajima et al, Phys. Rev. B 84 184401 (2011)], we suggest that the nonmagnetic substitution weakens the spin-lattice coupling, which often favors a collinear magnetic ordering, as a consequence of the partial release of the spin frustration.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Refined model of the {Fe9} magnetic molecule from low-temperature inelastic neutron scattering studies

We present a refined model of the {Fe9} tridiminished icosahedron magnetic molecule system. This molecule was originally modeled as being composed of two ({Fe3} and {Fe6}) clusters, with the Fe3+ ions within each cluster being coupled via exchange interactions, but with no coupling between the clusters. The present inelastic neutron scattering (INS) measurements were used to probe the low-lying energy spectrum of {Fe9}, and these results demonstrate that the previously published model of two uncoupled clusters is incomplete. To achieve agreement between the experiment and theory, we have augmented the model with relatively small exchange coupling between the clusters. A combination of Lanczos matrix diagonalization and quantum Monte Carlo simulations have been used to achieve good agreement between the experimental data and the improved model of the full {Fe9} system despite the complexity of this model (with Hilbert space dimension >107).

36 MATERIALS SCIENCE↗
DOE OSTI2022

Improved nuclear physics near A = 61 refines urca neutrino luminosities in accreted neutron star crusts

We performed Penning trap mass measurements for 61 Zn at the National Superconducting Cyclotron Laboratory and NuShellX calculations of the 61 Zn and 62 Ga structure using the GXPF1A Hamiltonian to obtain improved estimates of the 61 Zn(p,γ) 62 Ga and 60 Cu(p,γ) 61 Zn reaction rates. Surveying astrophysical conditions for type-I x-ray bursts with the code mesa, implementing our improved reaction rates, and taking into account updated nuclear masses for 61 V and 61 Cr from the recent literature, we refine the neutrino luminosity from the important mass number A = 61 urca cooling source in accreted neutron-star crusts. Furthermore, this improves our understanding of the thermal barrier between deep heating in the crust and the shallow depths where extra heat is needed to explain x-ray superbursts, as well as the expected signature of crust urca neutrino emission in light curves of cooling transients

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2012

Challenges and surprises that arise with nucleic acids during model building and refinement

The challenges that arise in nucleic acid model building as a consequence of their simpler and more symmetric super-secondary structures are addressed. The process of building and refining crystal structures of nucleic acids, although similar to that for proteins, has some peculiarities that give rise to both various complications and various benefits. Although conventional isomorphous replacement phasing techniques are typically used to generate an experimental electron-density map for the purposes of determining novel nucleic acid structures, it is also possible to couple the phasing and model-building steps to permit the solution of complex and novel RNA three-dimensional structures without the need for conventional heavy-atom phasing approaches.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Refinements for Bragg coherent X-ray diffraction imaging: electron backscatter diffraction alignment and strain field computation

Bragg coherent X-ray diffraction imaging (BCDI) allows the 3D measurement of lattice strain along the scattering vector for specific microcrystals. If at least three linearly independent reflections are measured, the 3D variation of the full lattice strain tensor within the microcrystal can be recovered. However, this requires knowledge of the crystal orientation, which is typically attained via estimates based on crystal geometry or synchrotron microbeam Laue diffraction measurements. Presented here is an alternative method to determine the crystal orientation for BCDI measurements using electron backscatter diffraction (EBSD) to align Fe–Ni and Co–Fe alloy microcrystals on three different substrates. The orientation matrix is calculated from EBSD Euler angles and compared with the orientation determined using microbeam Laue diffraction. The average angular mismatch between the orientation matrices is less than ∼6°, which is reasonable for the search for Bragg reflections. The use of an orientation matrix derived from EBSD is demonstrated to align and measure five reflections for a single Fe–Ni microcrystal via multi-reflection BCDI. Using this data set, a refined strain field computation based on the gradient of the complex exponential of the phase is developed. This approach is shown to increase accuracy, especially in the presence of dislocations. The results demonstrate the feasibility of using EBSD to pre-align BCDI samples and the application of more efficient approaches to determine the full lattice strain tensor with greater accuracy.

42 ENGINEERING↗
DOE OSTI2024

Integrating machine learning interatomic potentials with hybrid reverse Monte Carlo structure refinements in RMCProfile

Structure refinement with reverse Monte Carlo (RMC) is a powerful tool for interpreting experimental diffraction data. To ensure that the under-constrained RMC algorithm yields reasonable results, the hybrid RMC approach applies interatomic potentials to obtain solutions that are both physically sensible and in agreement with experiment. To expand the range of materials that can be studied with hybrid RMC, we have implemented a new interatomic potential constraint in RMCProfile that grants flexibility to apply potentials supported by the Large-scale Atomic/Molecular Massively Parallel Simulator ( LAMMPS ) molecular dynamics code. This includes machine learning interatomic potentials, which provide a pathway to applying hybrid RMC to materials without currently available interatomic potentials. To this end, we present a methodology to use RMC to train machine learning interatomic potentials for hybrid RMC applications.

Cuillier, Paul↗
DOE OSTI2022

High Performance Adaptive Physics Refinement to Enable Large-Scale Tracking of Cancer Cell Trajectory

The ability to track simulated cancer cells through the circulatory system, important for developing a mechanistic understanding of metastatic spread, pushes the limits of today's supercomputers by requiring the simulation of large fluid volumes at cellular-scale resolution. To overcome this challenge, we introduce a new adaptive physics refinement (APR) method that captures cellular-scale interaction across large domains and leverages a hybrid CPU-GPU approach to maximize performance. Through algorithmic advances that integrate multi-physics and multi-resolution models, we establish a finely resolved window with explicitly modeled cells coupled to a coarsely resolved bulk fluid domain. In this work we present multiple validations of the APR framework by comparing against fully resolved fluid-structure interaction methods and employ techniques, such as latency hiding and maximizing memory bandwidth, to effectively utilize heterogeneous node architectures. Collectively, these computational developments and performance optimizations provide a robust and scalable framework to enable system-level simulations of cancer cell transport.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

CPU Isosurface Ray Tracing of Adaptive Mesh Refinement Data

Adaptive mesh refinement (AMR) is a key technology for large-scale simulations that allows for adaptively changing the simulation mesh resolution, resulting in significant computational and storage savings. However, visualizing such AMR data poses a significant challenge due to the difficulties introduced by the hierarchical representation when reconstructing continuous field values. Here, we detail a comprehensive solution for interactive isosurface rendering of block-structured AMR data. We contribute a novel reconstruction strategy—the octant method—which is continuous, adaptive and simple to implement. Furthermore, we present a generally applicable hybrid implicit isosurface ray-tracing method, which provides better rendering quality and performance than the built-in sampling-based approach in OSPRay. Finally, we integrate our octant method and hybrid isosurface geometry into OSPRay as a module, providing the ability to create high-quality interactive visualizations combining volume and isosurface representations of BS-AMR data. Lastly, we evaluate the rendering performance, memory consumption and quality of our method on two gigascale block-structured AMR datasets.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Characterization and differentiation of aluminum powders used in improvised explosive devices. Part 2: Micromorphometric method refinement and preliminary statistical analysis

Abstract Aluminum (Al) powder is commonly encountered in improvised explosive devices (IEDs) as a metallic fuel due to its availability and low cost. Although available commercially in powder form, amateur bomb‐makers also produce their own Al powder via simple methods found online. In order to provide investigative leads and forensic intelligence, it is important to evaluate not only the composition of homemade devices, but also to distinguish between the various forms of Al powder they contain. To achieve this goal, a method using automated microscopy in combination with statistical techniques has been demonstrated to have the potential to provide source discrimination and investigative leads in source attribution of Al powders in IEDs. The present research refined this method and investigated 59 industrially and amateurly produced Al powder sources with seven subsamples per source using two traditional linear discriminant analyses (LDA), one with a standard data split for training and testing, and another using leave‐one‐out cross‐validation. Averaging the classification accuracies for the two LDA‐based analyses, LDA has the ability to correctly classify 59.26%, 83.35%, and 80.69% of the samples based on their powder source, type, and production method, respectively. This classification accuracy represents a 3407%, 317%, and 61.38% increase in accuracy from random class assignment, respectively. Further, in most instances of incorrect data attribution to a particular source, the subsample has been misidentified with another sample of the same powder type or production method.

Ommen, Danica M.↗