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At least 1,189 records · Page 66

Physicochemical properties of the Portland cement-based mortar exposed to deep seafloor conditions at a depth of 1680 m

Achieving breakthroughs in marine technologies requires the development of infrastructures submerged in deep-sea environments, whose physicochemical effects on cement-based materials considerably differ from those of shallow seas. However, very few studies focused on the cement-based materials subjected to deep-sea conditions. This work investigates the changes in the compressive strength and phase composition of the cement mortar kept on the seafloor with a depth of 1680 m for 608 d. The mortar specimens salvaged from the seafloor exhibited severe visible damages, including softened mashy structures and significantly decreased compressive strengths. The obtained X-ray diffraction, scanning electron microscopy, and nuclear magnetic resonance data revealed that the dissolution of portlandite, decalcification of calcium (alumino) silicate hydrate, and formation of brucite, magnesium (alumino) silicate hydrate, a hydrotalcite-like phase, thaumasite, and ettringite likely contributed to the disintegration of mortar, which could be further accelerated by the low temperature of the deep-sea environment.

36 MATERIALS SCIENCE↗

Measurements of continuous mix evolution in a high energy density shear flow

We report on the novel integration of streaked radiography into a counter-flowing High Energy Density (HED) shear environment that continually measures a growing mix layer of Al separating two low-density CH foams. Measurements of the mix width allow us to validate compressible turbulence models and with streaked imaging, make this possible with a minimal number of experiments on large laser facilities. In this paper, we describe how the HED counter-flowing shear layer is created and diagnosed with streaked radiography. We then compare the streaked data to previous two-dimensional, single frame radiography and radiation hydrodynamic simulations of the experiment with inline compressible turbulent mix models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Predicting wind-driven spatial deposition through simulated color images using deep autoencoders

Abstract For centuries, scientists have observed nature to understand the laws that govern the physical world. The traditional process of turning observations into physical understanding is slow. Imperfect models are constructed and tested to explain relationships in data. Powerful new algorithms can enable computers to learn physics by observing images and videos. Inspired by this idea, instead of training machine learning models using physical quantities, we used images, that is, pixel information. For this work, and as a proof of concept, the physics of interest are wind-driven spatial patterns. These phenomena include features in Aeolian dunes and volcanic ash deposition, wildfire smoke, and air pollution plumes. We use computer model simulations of spatial deposition patterns to approximate images from a hypothetical imaging device whose outputs are red, green, and blue (RGB) color images with channel values ranging from 0 to 255. In this paper, we explore deep convolutional neural network-based autoencoders to exploit relationships in wind-driven spatial patterns, which commonly occur in geosciences, and reduce their dimensionality. Reducing the data dimension size with an encoder enables training deep, fully connected neural network models linking geographic and meteorological scalar input quantities to the encoded space. Once this is achieved, full spatial patterns are reconstructed using the decoder. We demonstrate this approach on images of spatial deposition from a pollution source, where the encoder compresses the dimensionality to 0.02% of the original size, and the full predictive model performance on test data achieves a normalized root mean squared error of 8%, a figure of merit in space of 94% and a precision-recall area under the curve of 0.93.

54 ENVIRONMENTAL SCIENCES↗

DIRAQ: scalable in situ data- and resource-aware indexing for optimized query performance

Scientific data analytics in high-performance computing environments has been evolving along with the advancement of computing capabilities. With the onset of exascale computing, the increasing gap between compute performance and I/O bandwidth has rendered the traditional post-simulation processing a tedious process. Despite the challenges due to increased data production, there exists an opportunity to benefit from "cheap" computing power to perform query-driven exploration and visualization during simulation time. To accelerate such analyses, applications traditionally augment, post-simulation, raw data with large indexes, which are then repeatedly utilized for data exploration. However, the generation of current state-of-the-art indexes involves a compute- and memory-intensive processing, thus rendering them inapplicable in an in situ context. In this paper we propose DIRAQ, a parallel in situ, in network data encoding and reorganization technique that enables the transformation of simulation output into a query-efficient form, with negligible runtime overhead to the simulation run. DIRAQ's effective core-local, precision-based encoding approach incorporates an embedded compressed index that is 3---6 $$\times $$ ? smaller than current state-of-the-art indexing schemes. Its data-aware index adjustmentation improves performance of group-level index layout creation by up to 35 % and reduces the size of the generated index by up to 27 %. Moreover, DIRAQ's in network index merging strategy enables the creation of aggregated indexes that speed up spatial-context query responses by up to $$10\times $$ 10 ? versus alternative techniques. DIRAQ's topology-, data-, and memory-aware aggregation strategy results in efficient I/O and yields overall end-to-end encoding and I/O time that is less than that required to write the raw data with MPI collective I/O.

Computer Science↗

Squeezing Out Interfacial Solvation: The Role of Hydrogen-Bonding in the Structural and Orientational Freedom of Molecular Self-Assembly

We report bioinspired membrane molecules with improved physical properties and enhanced stability can serve as functional models for conventional lipid or amphiphilic species. Importantly, these molecules can also provide new insights into emergent phenomena that manifest during self-assembly at interfaces. Here, we elucidate the structural response and mechanistic steps underlying the self-assembly of the amphiphilic, charged oligodimethylsiloxane imidazolium cation (ODMS-MIM+) at the air–aqueous interface using Langmuir trough methods with coincident surface-specific vibrational sum-frequency generation (SFG) spectroscopy. We find evidence for a new compression-induced desolvation step that precedes commonly known disordered-to-ordered phase transitions to form nanoscopic assemblies. The experimental data was supported by atomistic molecular dynamics (MD) simulations to provide a detailed mechanistic picture underlying the assembly and the role of water in these phase transitions. The sensitivity of the hydrophobic ODMS tail conformations to compression-owing to distinct water–ODMS interactions and tail–tail solvation properties-offers new strategies for the design of interfaces that can be further used to develop soft-matter electronics and low-dimensional materials using physical and chemical controls.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Modeling Framework for the Assessment of a Sustainable Hydrogen Production and Supply Chain Network in California

The cost-effective and sustainable deployment of hydrogen supply and demand networks, especially in large economic regions like California, can be challenging considering the spatial-temporal availability and variability of the different actors across the network such as production processes, distribution modes, and end-users. In this presentation, we will provide an overview and demonstration of a modeling framework used to assess the environmental, economic, and human health impacts of plausible hydrogen production and supply chain networks in California. Scenarios focus on green hydrogen production pathways using water electrolysis and biomass gasification. End-use applications included in the model are transit, medium and heavy-duty trucking, port authorities, and power and aviation companies that currently consume natural gas, diesel, and aviation fuel for their day-to-day operation. Representative locations for hydrogen production and end-use are based on recent projections of the hydrogen economy in California. All mass and energy flows, as well as estimated emissions, are based on H2A process model designs and projections of technology performance, literature review, and LBNL process, economic and life cycle modeling, and not on company data for the sake of this presentation. Human health impacts are included following methodologies developed for the University of California Irvine HyDeal project. Life cycle phases associated with hydrogen production include feedstock preparation (water and biomass), energy production and consumption (renewable, grid, and combination of renewable and grid electricity), maintenance (chemical utilization in electrolysis and natural gas combustion in gasification), carbon sequestration, hydrogen storage (compression and liquefaction), and distribution (truck and pipeline). We apply the framework utilizing California specific emission factors, financial data, and human health damages and explore the impact of network characteristics on results. Example variations include: the inclusion of policy incentives or not, different representations of the electricity grid and source, electrolysis versus gasification versus combinations of both for production, liquefaction versus compression based on producer capacity cutoffs, transportation truck versus pipeline based on existing infrastructure, and ultimate end use. Comparison of these different scenarios can help inform future projects by demonstrating the trade-offs among environmental, economic, and human health impacts. This model, automated in R, is a starting platform upon which new analysis, modeling capabilities, locations, and emission factors can be rapidly tested and integrated.

Zaki, Mohammed Tamim↗

Assessment of frequency and amplitude dependence on the cyclic degradation of polyurethane foams

Many energy absorption applications utilize flexible polymeric foams for their viscoelastic properties. It is desired that the material will perform consistently across repeated compression cycles. This study examines the effect of fatigue at low strain rates on the viscoelasticity of open-cell polyurethane foam. Six polyurethanes of the same base composition with two porosities (70% and 80%) and three chemical indexes (79i, 100i, and 121i) are tested. Large deformation cyclic compression of the foams is conducted on a universal testing system (UTS). These data are then post-processed leveraging dynamic mechanical analysis Fourier transform rheology to characterize changes in the viscoelasticity of the materials over fatigue cycles. Results show that foams can increase or decrease in stiffness up to 10% over 10 4 cycles. Specifically, higher chemical index, higher excitation frequency, and larger excitation amplitude correlate with a more pronounced decrease in stiffness. Damping can also change by 15% and correlates with chemical index and excitation frequency. Consequently, the findings suggest that internal foam structure and bulk material properties as well as applied loading parameters affect the viscoelastic fatigue response of flexible polymeric foams.

36 MATERIALS SCIENCE↗

Enhanced detection of paramagnetic fluorine-19 magnetic resonance imaging agents using zero echo time sequence and compressed sensing

Fluorine-19 ( 19 F) magnetic resonance imaging (MRI) is an emerging technique offering specific detection of labeled cells in vivo. Lengthy acquisition times and modest signal-to-noise ratio (SNR) makes three-dimensional spin-density–weighted 19 F imaging challenging. Recent advances in tracer paramagnetic metallo-perfluorocarbon (MPFC) nanoemulsion probes have shown multifold SNR improvements due to an accelerated 19 F T 1 relaxation rate and a commensurate gain in imaging speed and averages. However, 19 F T 2 -reduction and increased linewidth limit the amount of metal additive in MPFC probes, thus constraining the ultimate SNR. To overcome these barriers, we describe a compressed sampling (CS) scheme, implemented using a “zero” echo time (ZTE) sequence, with data reconstructed via a sparsity-promoting algorithm. Our CS-ZTE scheme acquires k-space data using an undersampled spherical radial pattern and signal averaging. Image reconstruction employs off-the-shelf sparse solvers to solve a joint total variation and -norm regularized least square problem. To evaluate CS-ZTE, we performed simulations and acquired 19 F MRI data at 11.7 T in phantoms and mice receiving MPFC-labeled dendritic cells. For MPFC-labeled cells in vivo, we show SNR gains of ~6.3 × with 8-fold undersampling. We show that this enhancement is due to three mechanisms including undersampling and commensurate increase in signal averaging in a fixed scan time, denoising attributes from the CS algorithm, and paramagnetic reduction of T 1 . Importantly, 19 F image intensity analyses yield accurate estimates of absolute quantification of 19 F spins. Overall, the CS-ZTE method using MPFC probes achieves ultrafast imaging, a substantial boost in detection sensitivity, accurate 19 F spin quantification, and minimal image artifacts.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Solving differential equations using deep neural networks

Recent work on solving partial differential equations (PDEs) with deep neural networks (DNNs) is presented. The paper reviews and extends some of these methods while carefully analyzing a fundamental feature in numerical PDEs and nonlinear analysis: irregular solutions. First, the Sod shock tube solution to the compressible Euler equations is discussed and analyzed. This analysis includes a comparison of a DNN-based approach with conventional finite element and finite volume methods, and demonstrates that the DNN is competitive in terms of degrees of freedom required for a given accuracy. Further, the DNN-based approach is extended to consider performance improvements and simultaneous parameter space exploration. Next, a shock solution to compressible magnetohydrodynamics (MHD) is solved for, and used in a scenario where experimental data is utilized to enhance a PDE system that is a priori insufficient to validate against the observed/experimental data. This is accomplished by enriching the model PDE system with source terms that are then inferred via supervised training with synthetic experimental data. The resulting DNN framework for PDEs enables straightforward system prototyping and natural integration of large data sets (be they synthetic or experimental), all while simultaneously enabling single-pass exploration of an entire parameter space.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Interplay of negative electronic compressibility and capacitance enhancement in lightly-doped metal oxide Bi 0.95 La 0.05 FeO 3 by quantum capacitance model

Light-sensitive capacitance variation of Bi 0.95 La 0.05 FeO 3 (BLFO) ceramics has been studied under violet to UV irradiation. The reversible capacitance enhancement up to 21% under 405 nm violet laser irradiation has been observed, suggesting a possible degree of freedom to dynamically control this in high dielectric materials for light-sensitive capacitance applications. By using ultraviolet photoemission spectroscopy (UPS), we show here that exposure of BLFO surfaces to UV light induces a counterintuitive shift of the O 2p valence state to lower binding energy of up to 243 meV which is a direct signature of negative electronic compressibility (NEC). A decrease of BLFO electrical resistance agrees strongly with the UPS data suggesting the creation of a thin conductive layer on its insulating bulk under light irradiation. By exploiting the quantum capacitance model, we find that the negative quantum capacitance due to this NEC effect plays an important role in this capacitance enhancement.

36 MATERIALS SCIENCE↗

MemGaze: Rapid and Effective Load-Level Memory Trace Analysis

A major challenge of memory analysis tools is combining high-resolution analysis and low overhead measurement. Currently, hardware/software-based analysis of load-level sequences incurs time slowdowns of O(100×). We present MemGaze, a tool for low-overhead, high-resolution memory analysis. MemGaze uses Intel’s Processor Tracing (PT) instruction ptwrite to collect sampled and compressed memory address traces for load-level, sequence-aware analysis of data reuse. We describe multi-resolution analysis for locations vs. operations, accesses vs. spatio-temporal reuse, and reuse (distance, rate, volume) vs. access patterns. Both trace size and resolution are controllable. We use MemGaze to elucidate the memory effects of different data structures and algorithms. For sampled traces that are ˜1% of a full one, analysis metrics have 1-25% MAPE for histograms of varying dynamic sequence lengths. With current suboptimal kernel support (PT runs continuously), MemGaze’s time overhead is typically 10–95%; 7× at worst. However, when PT runs only during samples, overhead is 10–35% on memory intensive regions and correlates with executed ptwrites.

Kilic, Ozgur O.↗

Equations of state and phase diagrams of hydrogen isotopes

A new form of the semiempirical equation of state proposed for the liquid phase of hydrogen isotopes is based on the assumption that its structure is formed by cells some of which contain hydrogen molecules and others contain hydrogen atoms. The values of parameters in the equations of state of the solid (molecular and atomic) phases as well as of the liquid phase of hydrogen isotopes (protium and deuterium) are determined. Phase diagrams, shock adiabats, isentropes, isotherms, and the electrical conductivity of compressed hydrogen are calculated. Comparison of the results of calculations with available experimental data in a wide pressure range demonstrates satisfactory coincidence.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

SARS-CoV2 Protein-Ligand Simulation Dataset: Layer 2 (Lowest Temperature Extracted Protein Coordinate Trajectories)

Protein-only trajectories of the lowest-temperature window (310K) extracted from temperature replica-exchange molecular dynamics simulations of 23 different SARS CoV-2 systems, including S Protein ACE2-receptor binding-domain, MPro, PLPro, NSP3 ADRP (X-domain/macrodomain/phosphatase), NSP15 (endoribonuclease), NSP9, NSP10, NSP16, and N-protein N-terminus. Systems were prepared with charmm-gui and simulated using the GROMACS simulation software suite. Trajectories are provided in compressed dcd format with accompanying coordinate/topology files in pdb and psf formats. This data supplements the data release, DOI: 10.13139/OLCF/1650650 ('SARS-CoV2 Protein-Ligand Simulation Dataset: Layer 1 (Simulation Initial Conditions and Parameters)')

59 BASIC BIOLOGICAL SCIENCES↗

Hydrogen Materials - Advanced Research Consortium (HyMARC) Core National Laboratory Team

The Hydrogen Materials—Advanced Research Consortium (HyMARC) is the core storage material research team of the DOE/EERE Fuel Cell Technologies Office (FCTO) and is comprised of Sandia National Laboratories (Livermore, CA; SNL), Lawrence Livermore National Laboratory (LLNL), and Lawrence Berkeley Laboratory (LBNL). Its objective is to overcome critical scientific barriers limiting the use of solid-state materials for vehicular hydrogen storage, thereby enabling design and discovery of breakthrough storage materials. Over the three-year lifetime of the project, HyMARC "moved the bar" relative to compressed gas storage by identifying the most promising material improvement strategies, obtaining thermodynamic data that was either missing or inaccurate in the literature, and filling major gaps in the toolkit of computational models. The HyMARC team also developed many new capabilities in the areas of material synthesis and characterization that address specific roadblocks to discovery of successful storage materials.

08 HYDROGEN↗

Temporal compressive sensing systems

Methods and systems for temporal compressive sensing are disclosed, where within each of one or more sensor array data acquisition periods, one or more sensor array measurement datasets comprising distinct linear combinations of time slice data are acquired, and where mathematical reconstruction allows for calculation of accurate representations of the individual time slice datasets.

97 MATHEMATICS AND COMPUTING↗

Temporal compressive sensing systems

Methods and systems for temporal compressive sensing are disclosed, where within each of one or more sensor array data acquisition periods, one or more sensor array measurement datasets comprising distinct linear combinations of time slice data are acquired, and where mathematical reconstruction allows for calculation of accurate representations of the individual time slice datasets.

47 OTHER INSTRUMENTATION↗

3-D Modeling of the CFR Engine for the Investigation of Knock on Natural Gas

Engine knock and misfire are barriers to pathways leading to higher efficiency natural gas (NG) engines, where the general tendency to knock is highly dependent on engine operating conditions and the fuel reactivity. The problem is further complicated by low emissions limits and the wide range of chemical reactivity in pipeline quality NG, making the understanding of fuel-engine interactions essential to achieving high efficiencies in spark-ignited NG engines. The present work highlights a three-dimensional computational fluid dynamics (CFD) model of the Cooperative Fuel Research (CFR) engine to investigate knock behavior when running on NG. Using a Converge CFD model of the CFR engine fuel-engine interactions that lead to knock with NG, including effects of fuel reactivity, engine operating parameters, and exhaust gas recirculation, are being investigated. A GT-Power model is used to estimate appropriate initial conditions in the Converge CFD model, including cylinder wall, piston, valves, and port surface temperatures as well as residual gas fraction. In order to validate the model, in-cylinder pressure data taken with a CFR engine is compared to model predictions while varying compression ratio, CA50, and BMEP.

Bestel, Diego↗

Temporal compressive sensing systems

Methods and systems for temporal compressive sensing are disclosed, where within each of one or more sensor array data acquisition periods, one or more sensor array measurement datasets comprising distinct linear combinations of time slice data are acquired, and where mathematical reconstruction allows for calculation of accurate representations of the individual time slice datasets.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗