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DOE OSTI2020

ExaHDF5: Delivering Efficient Parallel I/O on Exascale Computing Systems

Scientific applications at exascale generate and analyze massive amounts of data. A critical requirement of these applications is the capability to access and manage this data efficiently on exascale systems. As such, parallel I/O, the key technology enables moving data between compute nodes and storage, faces monumental challenges from new applications, memory, and storage architectures considered in the designs of exascale systems. As the storage hierarchy is expanding to include node-local persistent memory, burst buffers, etc., as well as disk-based storage, data movement among these layers must be efficient. Parallel I/O libraries of the future should be capable of handling file sizes of many terabytes and beyond. In this paper, we describe new capabilities we have developed in Hierarchical Data Format version 5 (HDF5), the most popular parallel I/O library for scientific applications. HDF5 is one of the most used libraries at the leadership computing facilities for performing parallel I/O on existing HPC systems. The state-of-the-art features we describe include: Virtual Object Layer (VOL), Data Elevator, asynchronous I/O, full-featured single-writer and multiple-reader (Full SWMR), and parallel querying. In this paper, we introduce these features, their implementations, and the performance and feature benefits to applications and other libraries.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Along the Channel Gradients Impact on the Spatioactivity of Gas Diffusion Electrodes at High Conversions during CO 2 Electroreduction

Results of a 2-D transport model for a gas diffusion electrode performing CO 2 reduction to CO with a flowing catholyte are presented, including the concentration gradients along the flow cell, spatial distribution of the current density and local pH in the catalyst layer. The model predicts that both the concentration of CO 2 and the buffer electrolyte gradually diminish along the channels for a parallel flow of gas and electrolyte as a result of electrochemical conversion and nonelectrochemical consumption. At high single-pass conversions, significant concentration gradients exist along the flow channels leading to large local variations in the current density (>150 mA/cm 2 ), which becomes prominent when compared to ohmic losses. In addition, concentration overpotentials change dramatically with CO 2 flow rate, which results in significant differences in outlet concentrations at high conversions. The outlet concentration of CO attains a maximum of 80% along with 5% CO 2 and 15% H 2 , although the maximum single-pass conversion is limited to below 60% due to homogeneous consumption by the electrolyte. Fundamental and practical implications of our findings on electrochemical CO 2 reduction are discussed with a focus on the trade-off between high current density operation and high single-pass conversion efficiency.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1988

Nucleation and growth of CrSi2 on Si(111)

The nucleation and growth of CrSi2 on Si(111) by MBE and solid-phase epitaxy (SPE), was investigated using SEM and TEM observations of 2-mm-thick layers grown under a variety of conditions, including the use of a CoSi2 buffer. During growth, the wafers were monitored in situ using reflection high-energy electron diffraction. Island growth was observed, with islands found to nucleate with three epitaxial orientations. The morphology of CrSi2 islands was found to be affected by the degree and direction of substrate misorientation, the growth technique, and the use of CoSi2 buffer. However, the reconstruction of the Si surface does not appear to be an important factor in controlling SPE growth.

Fathauer, R. W.↗

DOE OSTI2021

Real-time Characterization of the Fine Structure and Dynamics of an Electrical Double Layer at Electrode-electrolyte Interfaces

The chemisorption of species from supporting electrolytes on electrode surfaces is ubiquitous in electrochemical systems and affects the dynamics and mechanism of various electrochemical reactions. The understanding of chemical structure and property of the resulting electrical double layer is vital but limited. In this work, we operando probed the electrochemical interface between a gold electrode surface and a common supporting electrolyte, phosphate buffer, using our newly developed in situ liquid secondary ion mass spectrometry. We surprisingly found that on the positively charged gold electrode surface sodium cations were anchored in the stern layer in a partially dehydrated form by formation of compact ion pairs with the accumulated phosphate anions. The resulting strong and dense adsorption phase was further revealed to retard the electro-oxidation reaction of ascorbate. This finding addressed one major gap in the fundamental science of electrode-electrolyte interfaces that where and how the cations reside in the double layer to impose effects on electrochemical reactions, providing insights into engineering of better electrode-electrolyte interfaces in electrochemical processes.

Zhang, Yanyan↗

DOE OSTI2021

Stability of tropical forest tree carbon-water relations in a rainfall exclusion treatment through shifts in effective water uptake depth

Increasing severity and frequency of drought is predicted for large portions of the terrestrial biosphere, with major impacts already documented in wet tropical forests. Using a 4-year rainfall exclusion experiment in the Daintree Rainforest in northeast Australia, we examined canopy tree responses to reduced precipitation and soil water availability by quantifying seasonal changes in plant hydraulic and carbon traits for 11 tree species between control and drought treatments. Even with reduced soil volumetric water content in the upper 1 m of soil in the drought treatment, we found no significant difference between treatments for predawn and midday leaf water potential, photosynthesis, stomatal conductance, foliar stable carbon isotope composition, leaf mass per area, turgor loss point, xylem vessel anatomy, or leaf and stem nonstructural carbohydrates. While empirical measurements of aboveground traits revealed homeostatic maintenance of plant water status and traits in response to reduced soil moisture, modeled belowground dynamics revealed that trees in the drought treatment shifted the depth from which water was acquired to deeper soil layers. Finally, these findings reveal that belowground acclimation of tree water uptake depth may buffer tropical rainforests from more severe droughts that may arise in future with climate change.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

EPMA-Based Mass Balance Method for Quantitative Fission Product Distribution Comparison between TRISO Particles

Two irradiated AGR-2 TRISO particles were chosen to demonstrate a recently developed mass balance technique in which EPMA-generated concentration data was used to determine fission product mass on a layer-by-layer basis in TRISO particles. EPMA-calculated fission product masses for most fission products in the two particles were within +/- 20% of their ORIGEN-modelled masses. Results show that Sr, Ba, and Eu accumulate preferentially in the carbon-rich kernel periphery on the particles’ side that lacks a gap between the buffer and IPyC. In addition, the more mobile elements--Cs, Sr, and Pd, accumulate in greater quantity in the outer layers of particle AGR2-223-RS34 compared to particle AGR2-223-RS06, which has relatively more of those elements’ mass located in the kernel and kernel periphery, suggesting enhanced fission product transport in particle AGR2-223-RS34. This model can be used better understand and test fission product transport in TRISO particles.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS1999

Loss tolerant speech decoder for telecommunications

A method and device for extrapolating past signal-history data for insertion into missing data segments in order to conceal digital speech frame errors. The extrapolation method uses past-signal history that is stored in a buffer. The method is implemented with a device that utilizes a finite-impulse response (FIR) multi-layer feed-forward artificial neural network that is trained by back-propagation for one-step extrapolation of speech compression algorithm (SCA) parameters. Once a speech connection has been established, the speech compression algorithm device begins sending encoded speech frames. As the speech frames are received, they are decoded and converted back into speech signal voltages. During the normal decoding process, pre-processing of the required SCA parameters will occur and the results stored in the past-history buffer. If a speech frame is detected to be lost or in error, then extrapolation modules are executed and replacement SCA parameters are generated and sent as the parameters required by the SCA. In this way, the information transfer to the SCA is transparent, and the SCA processing continues as usual. The listener will not normally notice that a speech frame has been lost because of the smooth transition between the last-received, lost, and next-received speech frames.

Prieto, Jr., Jaime L.↗

DOE OSTI2024

The vertical-velocity skewness in the atmospheric boundary layer without buoyancy and Coriolis effects

One of the main features of near-neutral atmospheric boundary layer (ABL) turbulence is the positive vertical velocity skewness $Sk_w$ above the roughness sublayer or the buffer region in smooth-walls. The $Sk_w$ variations are receiving renewed interest in many climate-related parameterizations of the ABL given their significance to cloud formation and to testing sub-grid schemes for Large Eddy Simulations (LES). The vertical variations of $Sk_w$ are explored here using wind tunnel and flume experiments collected above smooth, rough, and permeable-walls in the absence of buoyancy and Coriolis effects. These laboratory experiments form a necessary starting point to probe the canonical structure of $Sk_w$ as they deal with a key limiting case (i.e., near-neutral conditions). Diagnostic models based on cumulant expansions, realizability constraints, and constant mass flux approach routinely employed in the convective boundary layer as well as prognostic models based on third-order budgets are used to explain variations in $Sk_w$ for the idealized laboratory conditions. The failure of flux-gradient relations to model $Sk_w$ from the gradients of the vertical velocity variance σ$_w^2$ are explained and corrections based on models of energy transport offered. Novel links between the diagnostic and prognostic models are also featured, especially for the inertial term in the third-order budget of the vertical velocity fluctuation. The co-spectral properties of w′/σ w vs w′ 2 /σ$_w^2$ are also presented for the first time to assess the dominant scales governing $Sk_w$ in the inner and outer layers, where w′ is the fluctuating vertical velocity and σ w is the vertical velocity standard deviation.>

Boundary layer flow↗

DOE OSTI2024

Time-resolved cryogenic electron tomography for the study of transient cellular processes

Cryogenic electron tomography (cryo-ET) is the highest resolution imaging technique applicable to the life sciences, enabling sub-nanometer visualization of specimens preserved in their near native states. The rapid plunge freezing process used to prepare samples lends itself to time-resolved studies, which researchers have pursued for in vitro samples for decades. Here, we focus on developing a freezing apparatus for time-resolved studies in situ. The device mixes cellular samples with solution-phase stimulants before spraying them directly onto an electron microscopy grid that is transiting into cryogenic liquid ethane. By varying the flow rates of cell and stimulant solutions within the device, we can control the reaction time from tens of milliseconds to over a second prior to freezing. In a proof-of-principle demonstration, the freezing method is applied to a model bacterium, Caulobacter crescentus, mixed with an acidic buffer. Through cryo-ET we resolved structural changes throughout the cell, including surface-layer protein dissolution, outer membrane deformation, and cytosolic rearrangement, all within 1.5 seconds of reaction time. This new approach, Time-Resolved cryo-ET (TR-cryo-ET), enhances the capabilities of cryo-ET by incorporating a sub-second temporal axis and enables the visualization of induced structural changes at the molecular, organelle, or cellular level.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Low-Oxidized Siloxene Nanosheets with High Capacity, Capacity Retention, and Rate Capability in Lithium-Based Batteries

The mechanical degradation experienced by Si electrodes during Li (de)alloying reactions can potentially be mitigated by using Si-based materials with layered 2D geometries. Such materials are expected to exhibit favorable mechanical properties and be capable of buffering the volume change associated with (de)lithitation. In this work, 2D siloxene nanosheets are synthesized using a facile topotactic reaction followed by ultrasonication as an exfoliation step. Here, detailed structural and chemical characterization via electron microscopy, X-ray photoelectron spectroscopy (XPS), and Raman spectroscopy is conducted, revealing a low-oxidized siloxene nanosheet material with only 15% surface Si-oxide. The obtained siloxene nanosheets are tested as Li-ion negative electrodes in lithium-based electrochemical cells. The cells exhibit high rate capability with a capacity of 935 mAh g –1 at 3200 mA g –1 and ≈99.5% coulombic efficiency. The inclusion of fluoroethylene carbonate (FEC) in the electrolyte improves capacity retention over 200 cycles from 13% to 77% at 1000 mA g –1 . This behavior is attributed to the FEC decomposition forming a solid electrolyte interphase (SEI) with higher ion conductivity and robust LiF/Li x PO y F z content, as characterized via XPS Raman spectroscopy.

25 ENERGY STORAGE↗

DOE OSTI2021

Inverted metamorphic GaInAs solar cell grown by dynamic hydride vapor phase epitaxy

We present an inverted metamorphic rear heterojunction ~1.0 eV GaInAs solar cell deposited by dynamic hydride vapor phase epitaxy (D-HVPE) with high growth rate. This device uses a Ga 1-x In x P compositionally graded buffer (CGB) to bridge the lattice constant gap between the GaAs substrate and the Ga0.71In0.29As emitter layer. High-resolution x-ray diffraction and transmission electron microscopy confirm that the Ga 0.71 In 0.29 As emitter is grown lattice-matched to the in-plane lattice constant of the CGB with minimal generation of defects at the GaInAs/GaInP interface. The device contains a threading dislocation density of 2.3 × 10 6 cm -2 , a level that enables high-performance minority carrier devices and is comparable to previously demonstrated GaInP CGBs grown by D-HVPE. The device exhibits an open-circuit voltage of 0.589 V under a one-sun AM1.5G illumination condition and a bandgap-voltage offset of 0.407 V, indicating metamorphic epitaxial performance nearly equal to state-of-the-art devices. We analyze the dark current of the device and determine that reducing recombination in the depletion region, which can be achieved by reducing the threading dislocation density and optimizing the device doping density, will improve the device performance. Furthermore, the CGB and device layers, comprising ~8 µm of thickness, are grown in under 10 min, highlighting the ability of D-HVPE to produce high-quality metamorphic devices of all types with the potential for dramatically higher throughput compared to present technology.

14 SOLAR ENERGY↗

NASA NTRS1992

Analog hardware for delta-backpropagation neural networks

This is a fully parallel analog backpropagation learning processor which comprises a plurality of programmable resistive memory elements serving as synapse connections whose values can be weighted during learning with buffer amplifiers, summing circuits, and sample-and-hold circuits arranged in a plurality of neuron layers in accordance with delta-backpropagation algorithms modified so as to control weight changes due to circuit drift.

Eberhardt, Silvio P.↗

NASA NTRS2004

Growth Modes and Energetics of 101 Face Lysozyme Crystal Growth

From analyses of lysozyme 101 face growth rate data using a 2D nucleation model for layer-by-layer growth, we find the effective barrier for crystal growth to be gamma = 1.0 +/- 0.2 x 10(exp -13) erg/molecule. The magnitude of the effective barrier is 2.4 +/- 0.5 k(sub beta)T, at 22 C. We also find that beyond a critical solution supersaturation, sigma(sub c), crystal growth rates are more accurately described by a kinetic roughening hypothesis. Beyond sigma(sub c), crystals grow by the continuous addition of molecules anywhere on the crystal surface rather than layer-by-layer. The magnitude of the critical supersaturation (sigma(sub c), = 1.7 +/- 0.2) for a crossover from a layer-by-layer to continuous growth is found to be statistically independent of the solution conditions that vary with buffer pH, temperature or precipitant concentration. Using the experimentally determined values for gamma and sigma(sub c), we find the crystal growth unit to be comprised of 7 +/- 3 molecules. The energy barrier, E(sub c), for the continuous addition of the growth Units is 6.2 +/- 0.3 x 10(exp -13) erg/molecule or 15 +/1 1 k(sub beta)T at 22C.

Gorti, Sridhar↗

NASA NTRS2001

Phase change thermal control materials, method and apparatus

An apparatus and method for metabolic cooling and insulation of a user in a cold environment. In its preferred embodiment the apparatus is a highly flexible composite material having a flexible matrix containing a phase change thermal storage material. The apparatus can be made to heat or cool the body or to act as a thermal buffer to protect the wearer from changing environmental conditions. The apparatus may also include an external thermal insulation layer and/or an internal thermal control layer to regulate the rate of heat exchange between the composite and the skin of the wearer. Other embodiments of the apparatus also provide 1) a path for evaporation or direct absorption of perspiration from the skin of the wearer for improved comfort and thermal control, 2) heat conductive pathways within the material for thermal equalization, 3) surface treatments for improved absorption or rejection of heat by the material, and 4) means for quickly regenerating the thermal storage capacity for reuse of the material. Applications of the composite materials are also described which take advantage of the composite's thermal characteristics. The examples described include a diver's wet suit, ski boot liners, thermal socks, gloves and a face mask for cold weather activities, and a metabolic heating or cooling blanket useful for treating hypothermia or fever patients in a medical setting and therapeutic heating or cooling orthopedic joint supports.

Buckley, Theresa M.↗

NASA NTRS1999

Flexible composite material with phase change thermal storage

A highly flexible composite material having a flexible matrix containing a phase change thermal storage material. The composite material can be made to heat or cool the body or to act as a thermal buffer to protect the wearer from changing environmental conditions. The composite may also include an external thermal insulation layer and/or an internal thermal control layer to regulate the rate of heat exchange between the composite and the skin of the wearer. Other embodiments of the PCM composite also provide 1) a path for evaporation or direct absorption of perspiration from the skin of the wearer for improved comfort and thermal control, 2) heat conductive pathways within the material for thermal equalization, 3) surface treatments for improved absorption or rejection of heat by the material, and 4) means for quickly regenerating the thermal storage capacity for reuse of the material. Applications of the composite materials are also described which take advantage of the composite's thermal characteristics. The examples described include a diver's wet suit, ski boot liners, thermal socks, gloves and a face mask for cold weather activities, and a metabolic heating or cooling blanket useful for treating hypothermia or fever patients in a medical setting and therapeutic heating or cooling orthopedic joint supports.

Buckley, Theresa M.↗

NASA NTRS2001

Flexible composite material with phase change thermal storage

A highly flexible composite material having a flexible matrix containing a phase change thermal storage material. The composite material can be made to heat or cool the body or to act as a thermal buffer to protect the wearer from changing environmental conditions. The composite may also include an external thermal insulation layer and/or an internal thermal control layer to regulate the rate of heat exchange between the composite and the skin of the wearer. Other embodiments of the PCM composite also provide 1) a path for evaporation or direct absorption of perspiration from the skin of the wearer for improved comfort and thermal control, 2) heat conductive pathways within the material for thermal equalization, 3) surface treatments for improved absorption or rejection of heat by the material, and 4) means for quickly regenerating the thermal storage capacity for reuse of the material. Applications of the composite materials are also described which take advantage of the composite's thermal characteristics. The examples described include a diver's wet suit, ski boot liners, thermal socks, ,gloves and a face mask for cold weather activities, and a metabolic heating or cooling blanket useful for treating hypothermia or fever patients in a medical setting and therapeutic heating or cooling orthopedic joint supports.

Buckley, Theresa M.↗

NASA NTRS2005

Phase change material thermal capacitor clothing

Buckley, Theresa M.↗

NASA NTRS2003

Reliable Transport over SpaceWire for James Webb Space Telescope (JWST) Focal Plane Electronics (FPE) Network

NASA's James Webb Space Telescope (JWST) faces difficult technical and budgetary challenges to overcome before it is scheduled launch in 2010. The Integrated Science Instrument Module (ISIM), shares these challenges. The major challenge addressed in this paper is the data network used to collect, process, compresses and store Infrared data. A total of 114 Mbps of raw information must be collected from 19 sources and delivered to the two redundant data processing units across a twenty meter deployed thermally restricted interface. Further data must be transferred to the solid-state recorder and the spacecraft. The JWST detectors are kept at cryogenic temperatures to obtain the sensitivity necessary to measure faint energy sources. The Focal Plane Electronics (FPE) that sample the detector, generate packets from the samples, and transmit these packets to the processing electronics must dissipate little power in order to help keep the detectors at these cold temperatures. Separating the low powered front-end electronics from the higher-powered processing electronics, and using a simple high-speed protocol to transmit the detector data minimize the power dissipation near the detectors. Low Voltage Differential Signaling (LVDS) drivers were considered an obvious choice for physical layer because of their high speed and low power. The mechanical restriction on the number cables across the thermal interface force the Image packets to be concentrated upon two high-speed links. These links connect the many image packet sources, Focal Plane Electronics (FPE), located near the cryogenic detectors to the processing electronics on the spacecraft structure. From 12 to 10,000 seconds of raw data are processed to make up an image, various algorithms integrate the pixel data Loss of commands to configure the detectors as well as the loss of science data itself may cause inefficiency in the use of the telescope that are unacceptable given the high cost of the observatory. This combination of requirements necessitates a redundant, fault tolerant, high- speed, low mass, low power network with a low Bit error Rate(1E-9- 1E-12). The ISIM systems team performed many studies of the various network architectures that meeting these requirements. The architecture selected uses the Spacewire protocol, with the addition of a new transport and network layer added to implement end-to-end reliable transport. The network and reliable transport mechanism must be implemented in hardware because of the high average information rate and the restriction on the ability of the detectors to buffer data due to power and size restrictions. This network and transport mechanism was designed to be compatible with existing Spacewire links and routers so that existing equipment and designs may be leveraged upon. The transport layer specification is being coordinated with European Space Agency (ESA), Spacewire Working Group and the Consultative Committee for Space Data System (CCSDS) PlK Standard Onboard Interface (SOIF) panel, with the intent of developing a standard for reliable transport for Spacewire. Changes to the protocol presented are likely since negotiations are ongoing with these groups. A block of RTL VHDL that implements a multi-port Spacewire router with an external user interface will be developed and integrated with an existing Spacewire Link design. The external user interface will be the local interface that sources and sinks packets onto and off of the network (Figure 3). The external user interface implements the network and transport layer and handles acknowledgements and re-tries of packets for reliable transport over the network. Because the design is written in RTL, it may be ported to any technology but will initially be targeted to the new Actel Accelerator series (AX) part. Each link will run at 160 Mbps and the power will be about 0.165 Watt per link worst case in the Actel AX.

Rakow, Glenn↗