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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 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

A derivation and scalable implementation of the synchronous parallel kinetic Monte Carlo method for simulating long-time dynamics

Kinetic Monte Carlo (KMC) simulations are used to study long-time dynamics of a wide variety of systems. Unfortunately, the conventional KMC algorithm is not scalable to larger systems, since its time scale is inversely proportional to the simulated system size. A promising approach to resolving this issue is the synchronous parallel KMC (SPKMC) algorithm, which makes the time scale size-independent. This paper introduces a formal derivation of the SPKMC algorithm based on local transition-state and time-dependent Hartree approximations, as well as its scalable parallel implementation based on a dual linked-list cell method. The resulting algorithm has achieved a weak-scaling parallel efficiency of 0.935 on 1024 Intel Xeon processors for simulating biological electron transfer dynamics in a 4.2 billion-heme system, as well as decent strong-scaling parallel efficiency. The parallel code has been used to simulate a lattice of cytochrome complexes on a bacterial-membrane nanowire, and it is broadly applicable to other problems such as computational synthesis of new materials.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Seismic Imaging of a Shale Landscape Under Compression Shows Limited Influence of Topography–Induced Fracturing

We used seismic refraction to image the P-wave velocity structure of a shale watershed experiencing regional compression in the Valley and Ridge Province (USA). From estimates showing strong compressional stress, we expected the depth to unweathered bedrock to mirror the hill-valley-hill topography (“bowtie pattern”) by analogy to seismic velocity patterns in crystalline bedrock in the North American Piedmont that also experience compression. Previous researchers used failure potentials calculated for strong compression in the Piedmont to suggest fractures are open deeper under hills than valleys to explain the “bowtie” pattern. Seismic images of the shale watershed, however, show little evidence of such a “bowtie.” Instead, they are consistent with weak (not strong) compression. Here, this contradiction could be explained by the greater importance of infiltration-driven weathering than fracturing in determining seismic velocities in shale compared to crystalline bedrock, or to local perturbations of the regional stress field due to lithology or structures.

58 GEOSCIENCES↗
DOE OSTI2016

Hexadecapolar Colloids

Outermost occupied electron shells of chemical elements can have symmetries resembling that of monopoles, dipoles, quadrupoles and octupoles corresponding to filled s-, p-, d- and forbitals. Theoretically, elements with hexadecapolar outer shells could also exist, but none of the known elements have filled g-orbitals. On the other hand, the research paradigm of ‘colloidal atoms’ displays complexity of particle behaviour exceeding that of atomic counterparts, which is driven by DNA functionalization, geometric shape and topology and weak external stimuli. We describe elastic hexadecapoles formed by polymer microspheres dispersed in a liquid crystal, a nematic fluid of orientationally ordered molecular rods. Because of conically degenerate boundary conditions, the solid microspheres locally perturb the alignment of the nematic host, inducing hexadecapolar distortions that drive anisotropic colloidal interactions. We uncover physical underpinnings of formation of colloidal elastic hexadecapoles and report the ensuing bonding inaccessible to elastic dipoles, quadrupoles and other nematic colloids studied previously.

14 SOLAR ENERGY↗
DOE OSTI2016

Photoconductivity study of acid on Zinc phthalocyanine pyridine thin films

The Metal Phthalocyanine (MPc) have attracted much interest because of chemical and high thermal stability. Molecules forming a crystal of MPc are held together by weak attractive Vander Waals forces. Organic semiconductors have π conjugate bonds which allow electrons to move via π-electron cloud overlaps. Conduction mechanisms for organic semiconductor are mainly through tunneling; hopping between localized states, mobility gaps, and phonon assisted hopping. The photo conductivity of thin films of these complexes changes when exposed to oxidizing and reducing gases. Arrhenius plot is used to find the thermal activation energy in the intrinsic region and impurity scattering region. Arrhenius plotsare used to find the thermal activation energy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Prospects for annihilating dark matter from M31 and M33 observations with the Cherenkov Telescope Array

M31 and M33 are the closest spiral galaxies and the largest members (together with the Milky Way) of the Local group, which makes them interesting targets for indirect dark matter searches. In this paper we present studies of the expected sensitivity of the Cherenkov Telescope Array (CTA) to an annihilation signal from weakly interacting massive particles from M31 and M33. Here, we show that a 100 h long observation campaign will allow CTA to probe annihilation cross-sections up to <συ> ≈ 5•10 -25 cm 3 s -1 for the τ + τ - annihilation channel (for M31, at a DM mass of 0.3 TeV), improving the current limits derived by HAWC by up to an order of magnitude. We present an estimate of the expected CTA sensitivity, by also taking into account the contributions of the astrophysical background and other possible sources of systematic uncertainty. We also show that CTA might be able to detect the extended emission from the bulge of M31, detected at lower energies by the Fermi /LAT.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2004

Anomalous Oxygen and Krypton Abundances in Interstellar Gas

The primary objective of this program was to obtain FUSE observations of the interstellar H2 absorption toward a sample of stars observed with the HST STIS spectrograph as part of the ISM SNAP Survey. This Survey was designed to produce a database of high quality, high resolution W spectra from which interstellar gas-phase elemental abundances could be derived for large portions of the Galaxy. In particular, oxygen and krypton were chosen as excellent tracers for measuring the homogeneity of the interstellar gas due to their weak depletion into dust grains. The gas-phase 0 and Kr abundances relative to total hydrogen column density had previously been shown with HST GHRS measurements to be essentially constant in the local Milky Way. One of the main motivations of the ISM SNAP Survey was to determine if this constancy held at greater distances and in denser sightlines (where depletion into dust could be a possibility). The initial ISM SNAP STIS observations indicated a number of sightlines with unusual 0 and Kr abundances relative to the measured H I column densities. Since the appropriate benchmark for accurate abundance comparisons is the total hydrogen column density (H I plus H2), FUSE observations of interstellar H2 were carried out in these sightlines in order to determine if they represent cases of true abundance anomalies.

Meyer, David M.↗
DOE OSTI2020

Quantum Dynamics at Scale: Ultrafast Control of Emergent Functional Materials

Confluence of extreme-scale quantum dynamics simulations (i.e. quantum@scale) and cutting-edge x-ray free-electron laser experiments are revolutionizing materials science. An archetypal example is the exciting concept of using picosecond light pulses to control emergent material properties on demand in atomically-thin layered materials. This paper describes efforts to scale our quantum molecular dynamics engine toward the United States' first exaflop/s computer, under an Aurora Early Science Program project named "Metascalable layered material genome". Key algorithmic and computing techniques incorporated are: (1) globally-scalable and locally-fast solvers within a linear-scaling divide-conquer-recombine algorithmic framework; (2) algebraic `BLASification' of computational kernels; and (3) data alignment and loop restructuring, along with register and cache blocking, for enhanced vectorization and efficient memory access. The resulting weak-scaling parallel efficiency was 0.93 on 131,072 Intel Xeon Phi cores for a 56.6 million atom (or 169 million valence-electron) system, whereas the various code transformations achieved 5-fold speedup. The optimized simulation engine allowed us for the first time to establish a significant effect of substrate on the dynamics of layered material upon electronic excitation.

Algebraic BLASification↗
NASA NTRS1992

Observation of local radio emission associated with type III radio bursts and Langmuir waves

The first clear detection of fundamental and harmonic radiation from the type III radio source region is presented. This radiation is characterized by its lack of frequency drift, its short rise and decay times, its relative weakness compared to the remotely observed radiation and its temporal coincidence with observed Langmuir waves. The observations were made with the radio and plasma frequency (URAP) receivers on the Ulysses spacecraft between about 1 and 2 AU from the Sun.

Reiner, M. J.↗
DOE OSTI2016

Recommendations for diagnosing effective radiative forcing from climate models for CMIP6

The usefulness of previous Coupled Model Intercomparison Project (CMIP) exercises has been hampered by a lack of radiative forcing information. This has made it difficult to understand reasons for differences between model responses. Effective radiative forcing (ERF) is easier to diagnose than traditional radiative forcing in global climate models (GCMs) and is more representative of the eventual temperature response. Here we examine the different methods of computing ERF in two GCMs. We find that ERF computed from a fixed sea surface temperature (SST) method (ERF_fSST) has much more certainty than regression based methods. Thirty year integrations are sufficient to reduce the 5–95% confidence interval in global ERF_fSST to 0.1Wm ~2 . For 2xCO2 ERF, 30 year integrations are needed to ensure that the signal is larger than the local confidence interval over more than 90% of the globe. Within the ERF_fSST method there are various options for prescribing SSTs and sea ice. We explore these and find that ERF is only weakly dependent on the methodological choices. Prescribing the monthly averaged seasonally varying model’s preindustrial climatology is recommended for its smaller random error and easier implementation. As part of CMIP6, the Radiative Forcing Model Intercomparison Project (RFMIP) asks models to conduct 30 year ERF_fSST experiments using the model’s own preindustrial climatology of SST and sea ice. The Aerosol and Chemistry Model Intercomparison Project (AerChemMIP) will also mainly use this approach. Lastly, we propose this as a standard method for diagnosing ERF and recommend that it be used across the climate modeling community to aid future comparisons.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

A study of degradation mechanisms in PVDF-based photovoltaic backsheets

Abstract Commercial backsheets based on polyvinylidene fluoride (PVDF) can experience premature field failures in the form of outer layer cracking. This work seeks to provide a better understanding of the changes in material properties that lead to crack formation and find appropriate accelerated tests to replicate them. The PVDF-based backsheet outer layer can have a different structure and composition, and is often blended with a poly(methyl methacrylate) (PMMA) polymer. We observed depletion of PMMA upon aging with sequential (MAST) and combined (C-AST) accelerated stress testing. In field-aged samples from Arizona and India, where PVDF crystallizes in its predominant α-phase, the degree of crystallinity greatly increased. MAST and C-AST protocols were, to some extent, able to replicate the increase in crystallinity seen in PVDF after ~ 7 years in the field, but no single-stress test condition (UV, damp heat, thermal cycling) resulted in significant changes in the material properties. The MAST regimen used here was too extreme to produce realistic degradation, but the test was useful in discovering weaknesses of the particular PVDF-based outer layer structure studied. No excessive β-phase formation was observed after aging with any test condition; however, the presence of β-phase was identified locally by Fourier transform infrared spectroscopy (FTIR). We conclude that both MAST and C-AST are relevant tests for screening outdoor failure mechanisms in PVDF backsheets, as they were successful in producing material degradation that led to cracking.

14 SOLAR ENERGY↗
DOE OSTI2020

Black hole echoes

In this work, we consider a very simple model for gravitational wave echoes from black hole merger ringdowns which may arise from local Lorentz symmetry violations that modify graviton dispersion relations. If the corrections are sufficiently soft so they do not remove the horizon, the reflection of the infalling waves which trigger the echoes is very weak. As an example, we look at the dispersion relation of a test scalar field corrected by rotonlike operators depending only on spatial momenta, in Gullstrand-Painlevé coordinates. The near-horizon regions of a black hole do become reflective, but only very weakly. The resulting “bounces” of infalling waves can yield repetitive gravity wave emissions but their power is very small. This implies that to see any echoes from black holes we really need an egregious departure from either standard GR or effective field theory, or both. One possibility to realize such strong echoes is the recently proposed classical firewalls which replace black hole horizons with material shells surrounding timelike singularities.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1985

Martian meteorology and dust storms from Viking observations

Analysis of Viking lander data on atmospheric pressure and temperature variations showed that planning for a manned base will require careful consideration of the effects of local and global dust storms. It is demonstrated that there may be preferred seasons for landing when dust storms are not at maximum strength, as well as preferred latitudes where dust storms are uncharacteristically weak. Viking I data on the diurnal variation in pressure and temperature prior to and during dust storm events are reproduced in graphic form.

Tillman, J. E.↗
NASA NTRS1989

The density of cometary protons upstream of Comet Halley's bow shock

Cometary protons picked up by the solar wind were detected by the high energy range spectrometer of the Giotto ion mass spectrometer starting at a cometocentric distance of about 12 million km. On the average, the density of cometary protons varied approximately as the inverse square of the cometocentric distance, reaching a value of 0.11/cu cm just outside the bow shock. The data can be successfully fit to models that include substantial amounts of both slow (1 km/s) and fast (8 km/s or greater) H atoms beyond the bow shock. Large local variations in the density of picked-up protons can be explained on the basis of variations in the direction of the interplanetary magnetic field in upstream regions where pitch angle scattering was weak.

Neugebauer, M.↗
NASA NTRS1995

Noise Temperature and IF Bandwidth of a 530 GHz Heterodyne Receiver Employing a Diffusion-Cooled Superconducting Hot-Electron Mixer

We report on the first heterodyne measurements with a diffusion-cooled hot-electron bolometer mixer in the submillimeter wave band, using a waveguide mixer cooled to 2.2 K. The best receiver noise temperature at a local oscillator frequency of 533 GHz and an intermediate frequency of 1.4 GHz was 650 K (double sideband). The 3 dB IF roll-off frequency was around 1.7 to 1.9 GHz, with a weak dependence on the device bias conditions.

Skalare, A.↗
NASA NTRS2010

Geologic Map of the Olympia Cavi Region of Mars (MTM 85200): A Summary of Tactical Approaches

The 1:500K-scale geologic map of MTM 85200 - the Olympia Cavi region of Mars - has been submitted for peer review [1]. Physiographically, the quadrangle includes portions of Olympia Rupes, a set of sinuous scarps which elevate Planum Boreum ~800 meters above Olympia Planum. The region includes the high-standing, spiral troughs of Boreales Scopuli, the rugged and deep depressions of Olympia Cavi, and the vast dune fields of Olympia Undae. Geologically, the mapped units and landforms reflect the recent history of repeated accumulation and degradation. The widespread occurrence of both weakly and strongly stratified units implicates the drape-like accumulation of ice, dust, and sand through climatic variations. Similarly, the occurrence of layer truncations, particularly at unit boundaries, implicates punctuated periods of both localized and regional erosion and surface deflation whereby underlying units were exhumed and their material transported and re-deposited. Herein, we focus on the iterative mapping approaches that allowed not only the accommodation of the burgeoning variety and volume of data sets, but also facilitated the efficient presentation of map information. Unit characteristics and their geologic history are detailed in past abstracts [2-3].

Skinner, J. A., Jr.↗
DOE OSTI2023

Muon capture on deuteron using local chiral potentials

The muon capture reaction μ – + d → n + n + ν μ in the doublet hyperfine state is studied using nuclear potentials and consistent currents derived in the chiral effective field theory, which are local and expressed in coordinate space (the so-called Norfolk models). Only the largest contribution due to the 1 S 0 nn scattering state is considered. Particular attention is given to the estimate of theoretical uncertainty, for which four sources have been identified: 1) the model dependence, 2) the chiral-order convergence for the weak nuclear current, 3) the uncertainty in the single-nucleon axial form factor, and 4) the numerical technique adopted to solve the bound and scattering A = 2 systems. This last source of uncertainty has turned out to be essentially negligible. For the 1 S 0 doublet muon capture rate Γ D ( 1 S 0 ), we obtain Γ D ( 1 S 0 ) = 255.8(0.6) (4.4)(2.9) s –1 , where the three errors come from the first three sources of uncertainty. The value for Γ D ( 1 S 0 ) obtained within this local chiral framework is compared with previous calculations and found in very good agreement.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Grey Galaxies’ as an endpoint of the Kerr-AdS superradiant instability

Kerr-AdS d+1 black holes for d ≥ 3 suffer from classical superradiant instabilities over a range of masses above extremality. We conjecture that these instabilities settle down into Grey Galaxies (GGs) — a new class of coarse-grained solutions to Einstein’s equations which we construct in d = 3. Grey Galaxies are made up of a black hole with critical angular velocity ω = 1 in the ‘centre’ of AdS, surrounded by a large flat disk of thermal bulk gas that revolves around the centre of AdS at the speed of light. The gas carries a finite fraction of the total energy, as its parametrically low energy density and large radius are inversely related. GGs exist at masses that extend all the way down to the unitarity bound. Their thermodynamics is that of a weakly interacting mix of Kerr-AdS black holes and the bulk gas. Their boundary stress tensor is the sum of a smooth ‘black hole’ contribution and a peaked gas contribution that is delta function localized around the equator of the boundary sphere in the large N limit. We also construct another class of solutions with the same charges; ‘Revolving Black Holes (RBHs)’. RBHs are macroscopically charged SO(d, 2) descendants of AdS-Kerr solutions, and consist of ω = 1 black holes revolving around the centre of AdS at a fixed radial location but in a quantum wave function in the angular directions. RBH solutions are marginally entropically subdominant to GG solutions and do not constitute the endpoint of the superradiant instability. Nonetheless, we argue that supersymmetric versions of these solutions have interesting implications for the spectrum of supersymmetric states in, e.g. N = 4 Yang-Mills theory.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Molecular dynamics simulations of cesium adsorption on illite nanoparticles

Here we present that the charged surfaces of micaceous minerals, especially illite, regulate the mobility of the major radioisotopes of Cs ( 134 Cs, 135 Cs, 137 Cs) in the geosphere. Despite the long history of Cs adsorption studies, the nature of the illite surface sites remains incompletely understood. To address this problem, we present atomistic simulations of Cs competition with Na for three candidate illite adsorption sites – edge, basal plane, and interlayer. Our simulation results are broadly consistent with affinities and selectivities that have been inferred from surface complexation models. Cation exchange on the basal planes is thermodynamically ideal, but exchange on edge surfaces and within interlayers shows complex, thermodynamically non-ideal behavior. The basal planes are weakly Cs-selective, while edges and interlayers have much higher affinity for Cs. The dynamics of Na-Cs exchange are rapid for both cations on the basal planes, but considerably slower for Cs localized on edge surfaces. Lastly, in addition to new insights into Cs adsorption and exchange with Na on illite, we report the development of a methodology capable of simulating fully-flexible clay mineral nanoparticles with stable edge surfaces using a well-tested interatomic potential model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗