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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 1,081 records · Page 60

P SI4 1.4: Open-source software for high-throughput quantum chemistry

PSI4 is a free and open-source ab initio electronic structure program providing implementations of Hartree–Fock, density functional theory, many-body perturbation theory, configuration interaction, density cumulant theory, symmetry-adapted perturbation theory, and coupled-cluster theory. Most of the methods are quite efficient, thanks to density fitting and multi-core parallelism. The program is a hybrid of C++ and Python, and calculations may be run with very simple text files or using the Python API, facilitating post-processing and complex workflows; method developers also have access to most of PSI4 's core functionalities via Python. Job specification may be passed using The Molecular Sciences Software Institute (MolSSI) QCSCHEMA data format, facilitating interoperability. We announce a rewrite of our top-level computation driver, and concomitant adoption of the MolSSI QCARCHIVE INFRASTRUCTURE project, makes the latest version of PSI4 well suited to distributed computation of large numbers of independent tasks. The project has fostered the development of independent software components that may be reused in other quantum chemistry programs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Space Station Furnace Facility Core. Requirements definition and conceptual design study. Volume 2: Technical report. Appendix 6: Technical summary reports

The Space Station Furnace Facility (SSFF) is a modular facility for materials research in the microgravity environment of the Space Station Freedom (SSF). The SSFF is designed for crystal growth and solidification research in the fields of electronic and photonic materials, metals and alloys, and glasses and ceramics and will allow for experimental determination of the role of gravitational forces in the solidification process. The facility will provide a capability for basic scientific research and will evaluate the commercial viability of low-gravity processing of selected technologically important materials. The facility is designed to support a complement of furnace modules as outlined in the Science Capabilities Requirements Document (SCRD). The SSFF is a three rack facility that provides the functions, interfaces, and equipment necessary for the processing of the furnaces and consists of two main parts: the SSFF Core Rack and the two Experiment Racks. The facility is designed to accommodate two experimenter-provided furnace modules housed within the two experiment racks, and is designed to operate these two furnace modules simultaneously. The SCRD specifies a wide range of furnace requirements and serves as the basis for the SSFF conceptual design. SSFF will support automated processing during the man-tended operations and is also designed for crew interface during the permanently manned configuration. The facility is modular in design and facilitates changes as required, so the SSFF is adept to modifications, maintenance, reconfiguration, and technology evolution.

Source record↗

Novel Synthesis and Characterization of Uranium-Zirconium Carbonitride by Direct Casting

UZrCN has exhibited thermophysical properties beneficial to high temperature reactor applications such as nuclear thermal rockets. The present work investigates a novel liquid phase synthesis method involving the admission of nitrogen gas during arc melting of uranium, zirconium, and carbon. Initial microstructural examinations using SEM indicated that the samples remain heterogenous with zirconium-rich cores in a uranium-rich matrix. Heterogeneity resulted from large differences in melting temperature of the major constituents and rapid solidification. Additional EDS, combustion analysis, and inert gas fusion analysis proved that the core regions have both uranium and zirconium and establish that carbon and nitrogen are retained during the fabrication process. XRD clarifies that the light elements did not form compounds with the uranium matrix but rather incorporated into the core region forming a sub-stoichiometric UZrCN. Heat treatment performed on equimolar U-Zr-C resulted in an increase in the homogenous phase present with an XRD pattern reflecting a ternary UZrCN despite small amounts of segregation in the final button.

36 - MATERIALS SCIENCE↗

On Uranium-Zirconium Carbonitride Formation by Direct Casting - A Novel Synthesis Study

UZrCN has exhibited thermophysical properties beneficial to high temperature reactor applications such as nuclear thermal rockets. The present work investigates a novel liquid phase synthesis method involving the admission of nitrogen gas during arc melting of uranium, zirconium, and carbon. Initial microstructural examinations using SEM indicated that the samples remain heterogenous with zirconium-rich cores in a uranium-rich matrix. Heterogeneity resulted from large differences in melting temperature of the major constituents and rapid solidification. Additional EDS, combustion analysis, and inert gas fusion analysis proved that the core regions have both uranium and zirconium and establish that carbon and nitrogen are retained during the fabrication process. XRD clarifies that the light elements did not form compounds with the uranium matrix but rather incorporated into the core region forming a sub-stoichiometric UZrCN. Heat treatment performed on equimolar U-Zr-C resulted in an increase in the homogenous phase present with an XRD pattern reflecting a ternary UZrCN despite small amounts of segregation in the final button.

36 - MATERIALS SCIENCE↗

BigPanDA: PanDA Workload Management System and its Applications beyond ATLAS

Modern experiments collect peta-scale volumes of data and utilize vast, geographically distributed computing infrastructure that serves thousands of scientists around the world. Requirements for rapid, near real-time data processing, fast analysis cycles and need to run massive detector simulations to support data analysis pose special premium on efficient use of available computational resources. A sophisticated Workload Management System (WMS) is needed to coordinate the distribution and processing of data and jobs in such environment. The ATLAS experiment at CERN uses PanDA (Production and Data Analysis) Workload Management System for managing the workflow for all data processing on over 150 data centers. While PanDAcurrently uses more than 250,000 cores with a peak performance of 0.3 petaFLOPS, it runs around 2 million jobs per day on hundreds of Grid sites and serving thousands of ATLAS users. In 2017 about 1.5 exabytes of data were processed with PanDA.In 2012 BigPanDA project project was started with aim to introduce new types of computing resources into ATLAS computing infrastructure, but also to offering PanDA features to different data-intensive applications for projects and experiments outside of ATLAS and High-Energy and Nuclear Physics. In this article we will present accomplishments and discuss possible directions for future work.

Svirin, Pavlo↗

Solid-State Sintering of Core-Shell Ceramic Powders Fabricated by Particle Atomic Layer Deposition

The properties of technical ceramics are highly dependent on their microstructure, which evolves during sintering. Sintering is the process by which ceramic parts are subjected to high temperatures to activate chemical diffusion and the consumption of porosity. During the initial stage of sintering, interparticle necks between neighboring particles form and subsequently increase in size, consuming porosity as the particle centers move closer together. To experimentally determine how this process depends on particle surface composition, particle atomic layer deposition (ALD) was used to deposit a thin film of amorphous aluminum oxide (Al2O3) onto yttria-stabilized tetragonal zirconia (3YSZ) particles, producing core-shell structured powders. The uniformity of the Al2O3 film was confirmed with transmission electron microscopy and energy dispersive spectroscopy. Scanning electron microscopy was used to observe microstructural evolution during sintering, and the dihedral angles of Al2O3 and 3YSZ grains were measured to determine the ratio of interfacial energies between the 3YSZ|3YSZ, 3YSZ|Al2O3, and Al2O3|Al2O3 interfaces. Analysis of the densification kinetics revealed that the initial stage of densification is dependent on the material at the surface of the particles (ie, the Al2O3 film) and is controlled by the diffusion of Al3+ cations through Al2O3. Once the Al2O3 film has coalesced, the sintering behavior is controlled by the densification of the core material (3YSZ). Thus, core-shell powders fabricated by particle ALD sinter by a two-step process where the kinetics are dependent on the material present at interparticle contacts.

alumina↗

Catalytic methods using molecular oxygen for treatment of PMMS and ECLSS waste streams, volume 2

Catalytic oxidation has proven to be an effective addition to the baseline sorption, ion exchange water reclamation technology which will be used on Space Station Freedom (SSF). Low molecular weight, polar organics such as alcohols, aldehydes, ketones, amides, and thiocarbamides which are poorly removed by the baseline multifiltration (MF) technology can be oxidized to carbon dioxide at low temperature (121 C). The catalytic oxidation process by itself can reduce the Total Organic Carbon (TOC) to below 500 ppb for solutions designed to model these waste waters. Individual challenges by selected contaminants have shown only moderate selectivity towards particular organic species. The combined technology is applicable to the more complex waste water generated in the Process Materials Management System (PMMS) and Environmental Control and Life Support System (ECLSS) aboard SSF. During the phase 3 Core Module Integrated Facility (CMIF) water recovery tests at NASA MSFC, real hygiene waste water and humidity condensate were processed to meet potable specifications by the combined technology. A kinetic study of catalytic oxidation demonstrates that the Langmuir-Hinshelwood rate equation for heterogeneous catalysts accurately represent the kinetic behavior. From this relationship, activation energy and rate constants for acetone were determined.

Akse, James R.↗

Interpretation of energy deposition data from historical operation of the transient test facility (TREAT)

The Transient Test Reactor (TREAT) at Idaho National Laboratory will resume operations in late 2017 after a 23 year hiatus while maintained in a cold standby state. Over that time period, computational power and simulation capabilities have increased substantially and now allow for new multiphysics modeling possibilities that were not practical or feasible for most of TREAT's operational history. Hence the return of TREAT to operational service provides a unique opportunity to apply state-of-the-art software and associated methods in the modeling and simulation of general three-dimensional steady state and kinetic behavior for reactor operation, and for coupling of the core power transient model to experiment simulations. However, measurements taken in previous operations were intended to predict power deposition in experimental samples, with little consideration of three-dimensional core power distributions. Hence, interpretation of data for the purpose of validation of modern methods can be challenging. For the research discussed herein, efforts are described for the process of proper interpretation of data from the most recent calibration experiments performed in the core, the M8 calibration series (M8-CAL). These measurements were taken between 1990 and 1993 using a set of fission wires and test fuel pins to estimate the power deposition that would be produced in fast reactor test fuel pins during the M8 experiment series. Because of the decision to place TREAT into a standby state in 1994, the M8 series of transients were never performed. However, potentially valuable information relevant for validation is available in the M8-CAL measurement data, if properly interpreted. This article describes the current state of the process of recovery of useful data from M8-CAL measurements and quantification of biases and uncertainties to potentially apply to the validation of multiphysics methods.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Core–Shell Structure and Aggregation Number of Micelles Composed of Amphiphilic Block Copolymers and Amphiphilic Heterografted Polymer Brushes Determined by Small-Angle X-ray Scattering

A large group of functional nanomaterials employed in biomedical applications, including targeted drug delivery, relies on amphiphilic polymers to encapsulate therapeutic payloads via self-assembly processes. Knowledge of the micelle structures will provide critical insights into design of polymeric drug delivery systems. Core–shell micelles composed of linear diblock copolymers poly(ethylene glycol)-b-poly(caprolactone) (PEG-b-PCL), poly(ethylene oxide)-b-poly(lactic acid) (PEG-b-PLA), as well as a heterografted brush consisting of a poly(glycidyl methacrylate) backbone with PEG and PLA branches (PGMA-g-PEG/PLA) were characterized by dynamic light scattering (DLS) and small-angle X-ray scattering (SAXS) measurements to gain structural information regarding the particle morphology, core–shell size, and aggregation number. The structural information at this quasi-equilibrium state can also be used as a reference when studying the kinetics of polymer micellization.

36 MATERIALS SCIENCE↗

Processes in Early Planetesimals: Evidence from Ureilite Meteorites

Ureilites are primitive ultramafic achondrites composed largely of olivine and pigeonite, with minor augite, carbon, sulphide and metal. They represent very early material in the history of the Solar System and form a bridge between undifferentiated chondrites and fully differentiated asteroids. They show a mixture of chemical characteristics, some of which are considered to be nebula-derived (e.g. a negative correlation between Mg/Fe and Delta O-17 that resembles that of the ordinary chondrites but at lower Delta O-17 values) whereas others have been imposed by asteroidal differentiation. Carbon isotope data show a striking negative correlation of delta C-13 values with mg# in olivine. delta C-13 also correlates positively with Delta O-17, and therefore this isotopic variation was probably also nebula-derived. Thus, oxygen and carbon isotope compositions and Fe-Mg systematics of each monomict ureilite were established before differentiation processes began. Heated by decay of short-lived radioactive isotopes, the ureilite asteroid started to melt. Metal and sulphide would have melted first, forming a Fe-S eutectic liquid, which removed chalcophile elements and incompatible siderophile elements, and basaltic melts that removed Al, Ca and the LREE. Several elements show different abundances and/or correlations with Fo content in olivine, e.g. carbon shows a positive correlation in ferroan ureilites, and a weak or even negative correlation in more magnesian compositions. HSE such as Os and Ir also show different distributions, i.e. ureilites with Fo < 82 have very scattered Os and Ir concentrations, which reach high values, whereas ureilites with Fo > 82 tend to have much less scattered and overall lower Os and Ir abundances. A similar change in elemental behaviour is shown by the Fe-Mn relations in ureilitic olivines: those with Fo contents < 85 show a good negative correlation, whereas those with Fo > 85 show much greater scatter. This suggests that a major change affected the parent body at a time when melting had reached relatively magnesian bulk compositions. We consider that this event may have been a hit and run collision in which the ureilite parent body collided with a larger object. During the collision, the ureilite mantle broke up catastrophically but re-accreted in a jumbled state around the still-intact core. Mg-rich basaltic melts that were in the process of being formed at the time of break-up were retained in part as melt clasts that re-accreted to the regolith and are found in polymict ureilites.

Mittlefehldt, David W.↗

Martensite crystallography and chemistry in dual phase and fully martensitic steels

Highlights: • Lath martensite islands and bands were indexed in variations of dual-phase steels. • Detail insight was obtained by combined EBSD, APT, TEM, nano-indentation analysis. • The islands predominantly consist of one main packet with all six variants. • The bands are composed of connected domains, each largely made of one main packet. • Tempering at ~450 °C causes carbon partition to lath boundaries and dislocation cores. - Abstract: Lath martensite is important in industry because it is the key strengthening component in many advanced high strength steels. The study of crystallography and chemistry of lath martensite is extensive in the literature, however, mostly based on fully martensitic steels. In this work, lath martensite in dual phase steels is investigated with a focus on the substructure identification of the martensite islands and microstructural bands using electron backscattered diffraction, and on the influence of the accompanied tempering process during industrial coating process on the distribution of alloying elements using atom probe tomography. Unlike findings for the fully martensitic steels, no martensite islands with all 24 Kurdjumov-Sachs variants have been observed. Almost all martensite islands contain only one main packet with all six variants and minor variants from the remaining three packets of the same prior austenite grain. Similarly, the martensite bands are typically composed of connected domains originating from prior austenite grains, each containing one main packets (mostly with all variants) and few separate variants. The effect of tempering at ~450 °C (due to the industrial zinc coating process) has also been investigated. The results show a strong carbon partitioning to lath boundaries and Cottrell atmospheres at dislocation core regions due to the thermal process of coating. In contrast, auto-tempering contributes to the carbon redistribution only in a limited manner. The substitutional elements are all homogenously distributed. The phase transformation process has two effects on the material: mechanically, the earlier-formed laths are larger and softer and therefore more ductile (as revealed by nanoindentation); chemically, due to the higher dislocation density inside the later-formed laths, which are generally smaller, carbon Cottrell atmospheres are predominantly observed.

36 MATERIALS SCIENCE↗

Performance of Heterogeneous Algorithm Scheduling in CMSSW

The CMS experiment started to utilize Graphics Processing Units (GPU) to accelerate the online reconstruction and event selection running on its High Level Trigger (HLT) farm in the 2022 data taking period. The projections of the HLT farm to the High-Luminosity LHC foresee a significant use of compute accelerators in the LHC Run 4 and onwards in order to keep the cost, size, and power budget of the farm under control. This direction of leveraging compute accelerators has synergies with the increasing use of HPC resources in HEP computing, as HPC machines are employing more and more compute accelerators that are predominantly GPUs today. In this work we review the features developed for the CMS data processing framework, CMSSW, to support the effective utilization of both compute accelerators and many-core CPUs within a highly concurrent task-based framework. We measure the impact of various design choices for the scheduling of heterogeneous algorithms on the event processing throughput, using the Run-3 HLT application as a realistic use case.

Bocci, Andrea↗

Probabilistic Round Trip Contamination Analysis of a Mars Sample Acquisition and Handling Process Using Markovian Decompositions

A method for evaluating the probability of a Viable Earth Microorganism (VEM) contaminating a sample during the sample acquisition and handling (SAH) process of a potential future Mars Sample Return mission is developed. A scenario where multiple core samples would be acquired using a rotary percussive coring tool, deployed from an arm on a MER class rover is analyzed. The analysis is conducted in a structured way by decomposing sample acquisition and handling process into a series of discrete time steps, and breaking the physical system into a set of relevant components. At each discrete time step, two key functions are defined: The probability of a VEM being released from each component, and the transport matrix, which represents the probability of VEM transport from one component to another. By defining the expected the number of VEMs on each component at the start of the sampling process, these decompositions allow the expected number of VEMs on each component at each sampling step to be represented as a Markov chain. This formalism provides a rigorous mathematical framework in which to analyze the probability of a VEM entering the sample chain, as well as making the analysis tractable by breaking the process down into small analyzable steps.

Hudson, Nicolas↗

The r-process and neutrino-heated supernova ejecta

As a neutron star is formed by the collapse of the iron core of a massive star, its Kelvin-Helmholtz evolution is characterized by the release of gravitational binding energy as neutrinos. The interaction of these neutrinos with heated material above the neutron star generates a hot bubble in an atmosphere that is nearly in hydrostatic equilibrium and heated, after approximately 10 s, to an entropy of S/N(sub AS)k greater than or approximately = 400. The neutron-to-proton ratio for material moving outward through this bubble is set by the balance between neutrino and antineutrino capture on nucleons. Because the electron antineutrino spectrum at this time is hotter than the electron neutrino spectrum, the bubble is neutron-rich (0.38 less than or approximately = Y(sub e) less than or approximately = 0.47). Previous work using a schematic model has shown that these conditions are well suited to the production of heavy elements by the r-process. In this paper we have advanced the numerical modeling of a 20 solar mass 'delayed' supernova explosion to the point that we can follow the detailed evolution of material moving through the bubble at the late times appropiate to r-process nucleosynthesis. The supernova model predicts a final kinetic energy for the ejecta of 1.5 x 10(exp 51) ergs and leaves behind a remnant with a baryon mass of 1.50 solar mass (and a gravitational mass of 1.445 solar mass). We follow the thermodynamic and compositional evolution of 40 trajectories in rho(t), T(t), Y(sub e)(t) for a logarithmic grid of mass elements for the last approximately = 0.03 solar mass to be ejected by the proto-neutron star down to the last less than 10(exp -6) solar mass of material expelled at up to approximately = 18 s after core collapse. We find that an excellent fit to the solar r-process abundance distribution is obtained with no adjustable parameters in the nucleosynthesis calculations. Moreover, the abundances are produced in the quantities required to account for the present Galactic abundances. However, at earlier times, this one-dimensional model ejects too much material with entropies S/N(sub A)k approximately 50 and Y(sub e) approximately 0.46. This leads to an acceptable over production of N = 50 nuclei, particularly Sr-88, Y-89, and Zr-90, relative to their solar abundances. We speculate on various means to avoid the early overproduction and/or ejection of N = 50 isotonic nuclei while still producing and ejecting the correct amount of r-process material.

Woosley, S. E.↗

The Multimission Image Processing Laboratory's virtual frame buffer interface

Large image processing systems use multiple frame buffers with differing architectures and vendor supplied interfaces. This variety of architectures and interfaces creates software development, maintenance and portability problems for application programs. Several machine-dependent graphics standards such as ANSI Core and GKS are available, but none of them are adequate for image processing. Therefore, the Multimission Image Processing laboratory project has implemented a programmer level virtual frame buffer interface. This interface makes all frame buffers appear as a generic frame buffer with a specified set of characteristics. This document defines the virtual frame uffer interface and provides information such as FORTRAN subroutine definitions, frame buffer characteristics, sample programs, etc. It is intended to be used by application programmers and system programmers who are adding new frame buffers to a system.

Wolfe, T.↗

Effects of temperature inversion on densification in chemical vapor infiltration

In a classical chemical vapor infiltration (CVI) process, the competing effects of chemical kinetics and reagent gas transport lead to non–uniform depositions such that outer layers of a preform densify faster leaving the core highly porous. Currently, CVI must be performed at a sufficiently low temperature to achieve good densification quality which leads to high processing time and cost. Volumetric heating of the preform, especially through microwaves, can create temperature inversion such that the core is hotter than the outer surface and potentially, overcome the challenges associated with isothermal CVI. Direct numerical simulations (DNS) of densification under various such temperature distributions indicate that microwave heating in CVI processing can lead to better (uniform) densification of porous preforms. Here the role of key parameters describing the temperature distributions on the densification behavior is investigated. Strategic temporal control of the temperature distribution shows that processing times can be reduced by almost half while maintaining a good densification quality similar to that of low–temperature isothermal processing. Inside–out densification due to the inverted temperature profile is a key distinguishing characteristic of microwave assisted CVI.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Geomechanical models of impact cratering: Puchezh-Katunki structure

Impact cratering is a complex natural phenomenon that involves various physical and mechanical processes. Simulating these processes may be improved using the data obtained during the deep drilling at the central mound of the Puchezh-Katunki impact structure. A research deep drillhole (named Vorotilovskaya) has been drilled in the Puchezh-Katunki impact structure (European Russia, 57 deg 06 min N, 43 deg 35 min E). The age of the structure is estimated at about 180 to 200 m.y. The initial rim crater diameter is estimated at about 40 km. The central uplift is composed of large blocks of crystalline basement rocks. Preliminary study of the core shows that crystalline rocks are shock metamorphosed by shock pressure from 45 GPa near the surface to 15-20 GPa at a depth of about 5 km. The drill core allows the possibility of investigating many previously poorly studied cratering processes in the central part of the impact structure. As a first step one can use the estimates of energy for the homogeneous rock target. The diameter of the crater rim may be estimated as 40 km. The models elaborated earlier show that such a crater may be formed after collapse of a transient cavity with a radius of 10 km. The most probable range of impact velocities from 11.2 to 30 km/s may be inferred for the asteroidal impactor. For the density of a projectile of 2 g/cu cm the energy of the impact is estimated as 1E28 to 3E28 erg. In the case of vertical impact, the diameter of an asteroidal projectile is from 1.5 to 3 km for the velocity range from 11 to 30 km/s. For the most probable impact angle of 45 deg, the estimated diameter of an asteroid is slightly larger: from 2 to 4 km. Numerical simulation of the transient crater collapse has been done using several models of rock rheology during collapse. Results show that the column at the final position beneath the central mound is about 5 km in length. This value is close to the shock-pressure decay observed along the drill core. Further improvement of the model needs to take into account the blocky structure of target rocks revealed by drilling.

Ivanov, B. A.↗

All-atmospheric fabrication of Ag–Cu core–shell nanowire transparent electrodes with Haacke figure of merit >600 × 10–3 Ω−1

Abstract Transparent conducting electrodes (TCEs) are essential components in devices such as touch screens, smart windows, and photovoltaics. Metal nanowire networks are promising next-generation TCEs, but best-performing examples rely on expensive metal catalysts (palladium or platinum), vacuum processing, or transfer processes that cannot be scaled. This work demonstrates a metal nanowire TCE fabrication process that focuses on high performance and simple fabrication. Here we combined direct and plating metallization processes on electrospun nanowires. We first directly metallize silver nanowires using reactive silver ink. The silver catalyzes subsequent copper plating to produce Ag–Cu core–shell nanowires and eliminates nanowire junction resistances. The process allows for tunable transmission and sheet resistance properties by adjusting electrospinning and plating time. We demonstrate state-of-the-art, low-haze TCEs using an all-atmospheric process with sheet resistances of 0.33 Ω sq −1 and visible light transmittances of 86% (including the substrate), leading to a Haacke figure of merit of 652 × 10 –3 Ω −1 . The core–shell nanowire electrode also demonstrates high chemical and bending durability.

36 MATERIALS SCIENCE↗