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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 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Testing the Standard Model and Fundamental Symmetries in Nuclear Physics with Lattice QCD and Effective Field Theory

The research supported by this grant is aimed at probing the limits of the Standard Model through precision low-energy nuclear physics. The work of the PI (AWL) and additional personnel is to provide theory input needed for a number of potentially high-impact experiments, notably, hadronic parity violation, Dark Matter direct detection and searches for permanent electric dipole moments (EDMs) in nucleons and nuclei. In all these examples, a quantitative understanding of low-energy nuclear physics from the fundamental theory of strong interactions, Quantum Chromo-Dynamics (QCD), is necessary to interpret the experimental results. The main theoretical tools used and developed in this work are the numerical solution to QCD known as lattice QCD (LQCD) and Effective Field Theory (EFT). This grant is supporting a new research program for the PI, and as such, needed to be developed from the ground up. Therefore, the first fiscal year of this grant, 08/01/2014-07/31/2015, has been spent predominantly establishing this new research effort. Very good progress has been made, although, at this time, there are not many publications to show for the effort. After one year, the PI accepted a job at Lawrence Berkeley National Laboratory, so this final report covers just a single year of five years of the grant.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Hydrogen Storage in Metal-Organic Frameworks

The design and characterization of new materials for hydrogen storage is an important area of research, as the ability to store hydrogen at lower pressures and higher temperatures than currently feasible would lower operating costs for small hydrogen fuel cell vehicles. In particular, metal-organic frameworks (MOFs) represent promising materials for use in storing hydrogen in this capacity. MOFs are highly porous, three-dimensional crystalline solids that are formed via linkages between metal ions (e.g., iron, nickel, and zinc) and organic molecules. MOFs can store hydrogen via strong adsorptive interactions between the gas molecules and the pores of the framework, providing a high surface area for gas adsorption and thus the opportunity to store hydrogen at significantly lower pressures than with current technologies. By lowering the energy required for hydrogen storage, these materials hold promise in rendering hydrogen a more viable fuel for motor vehicles, which is a highly desirable outcome given the clean nature of hydrogen fuel cells (water is the only byproduct of combustion) and the current state of global climate change resulting from the combustion of fossil fuels. The work presented in this report is the result of collaborative efforts between researchers at Lawrence Berkeley National Lab (LBNL), the National Institute of Standards and Technology (NIST), and General Motors Corporation (GM) to discover novel MOFs promising for H 2 storage and characterize their properties. Described herein are several new framework systems with improved gravimetric and volumetric capacity to strongly bind H 2 at temperatures relevant for vehicle storage. These materials were rigorously characterized using neutron diffraction, to determine the precise binding locations of hydrogen within the frameworks, and high-pressure H 2 adsorption measurements, to provide a comprehensive picture of H 2 adsorption at all relevant pressures. A rigorous understanding of experimental findings was further achieved via first-principles electronic structure calculations, which also supported synthetic efforts through predictions of additional novel frameworks with promising properties for vehicular H 2 storage. The results of the computational efforts also helped to elucidate the fundamental principles governing the interaction of H 2 with the frameworks, and in particular with exposed metal sites in the pores of these materials. Significant accomplishments from this project include the discovery of a metal-organic framework with a high H 2 binding enthalpy and volumetric capacity at 25 °C and 100 bar, which surpasses the metrics of any other known metal-organic framework. Additionally this material was designed to be extremely cost effective compared to most comparable adsorbents, which is imperative for eventual real-world applications. Progress toward synthesizing new frameworks containing multiple open coordination sites is also discussed, and appears to be the most promising future direction for hydrogen storage in these porous materials.

08 HYDROGEN↗
DOE OSTI2021

Gas-phase stability of large lanthanide:diglycolamide clusters evaluated using collision-induced dissociation

Efficient utilization of long-term deep geologic storage repositories is critical for the large-scale deployment of nuclear energy. As the minor actinides (americium and curium) are the largest contributor to the decay heat of used nuclear fuel after a few hundred years, their removal from used fuel prior to disposal can significantly increase the amount of waste that can be stored in a given volume. The development of ligands that can effectively separate the minor actinides from other components of used nuclear fuel are crucial to efficient utilization of geological storage repositories. N,N,N’,N’-tetraoctyl diglycolamide (TODGA) is a promising extractant for the separation of lanthanides and the minor actinides from other components of used nuclear fuel. While the use of TODGA in f-element separations has been investigated in process-based formulations, gas-phase metal ion cluster experiments enable the study of covalent interactions in reprocessing systems absent from solvent effects. Exploring fundamental differences in lanthanide-ligand covalent interactions can impact the development and implementation of actinide-lanthanide separation systems in nuclear fuels reprocessing. In this study, lanthanide-TODGA clusters were synthesized in the gas-phase and identified using mass spectrometry fragmentation experiments. Large europium and samarium clusters were identified that contained up to 8 and 10 bound TODGA ligands, respectively; this was surprising due to the size and multidentate binding that is normal for TODGA. In addition, while smaller clusters showed evidence of sequential ligand fragmentation, larger clusters displayed the loss of neutral TODGA with applied collision voltage. Interestingly, the voltage required for this removal decreased as more TODGA ligands were bound to the metal, suggesting that the metal coordination sphere was becoming more saturated and TODGA ligands were more weakly bound as the clusters got larger.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Imaging Nanoscale Energy Transport and Conversion with Ultrafast Electron Microscopy (Final Technical Report)

Light-matter interactions are ubiquitous in nature and reside at the heart of innumerable technologies. The cascade of processes that occur when a material absorbs a photon of light are exceedingly complex and are interwoven in both space and time, rendering precise determination of the atomic-scale and ultrafast mechanisms immensely challenging. The advent of methods for generating short pulses of light several decades ago led to major advances in understanding the initial moments of light absorption and the resultant effects, though directly interrogating the response of the atoms within the material continued to prove challenging. More recently, methods for generating ultrashort pulses of X-rays and fast electrons have opened the way to probing photoinduced structural dynamics of a wide range of matter in multiple phases. An especially promising laboratory-scale method is ultrafast electron microscopy (UEM), wherein the modalities of conventional transmission electron microscopes (imaging, diffraction, spectroscopy) are extended into the femtosecond temporal regime. Here, the ultrafast imaging and diffraction modalities of UEM were used to study the transient structural aspects of photoexcitation of semiconducting materials (e.g., spatially-resolved electron-phonon coupling, excitation and emission of acoustic phonons, and discrete nanoscale scattering processes). The project had three main objectives: (1) determination of the excitation mechanisms of dense, hypersonic charge-carrier waves and the spatially mediated means by which they couple to the lattice via coherent phonon emission, especially with UEM imaging, wherein effects of nanoscale structural and morphological features on the coupling and relaxation dynamics are expected to dictate nucleation sites and preferred wave vectors, (2) elucidation of photoinduced acoustic-phonon seeding, emergence, propagation, and decay over nanoscale crystal regions and especially with respect to local strain fields and atomic-scale disruptions in lattice order, and (3) interwoven with the first two were efforts aimed at realizing combined angstrom-femtosecond spatiotemporal imaging with UEM. The outcomes and impacts of this project were the generation of new knowledge with respect to fundamental light-matter interactions and, especially, the spatially-mediated excitation and evolution of the structural response of materials following coherent photoexcitation. Importantly, the spatial and temporal resolutions of the UEM imaging modalities used are well-suited for such studies and enable spatially-resolved mechanisms to be determined as a function of atomic order, structural features, and morphology. In addition, ultrafast crystallographic measurements were used to correlate real- and reciprocal-space dynamics in order to determine atomic-scale preferential wave vectors and ultrafast scattering mechanisms, especially as dictated by specimen boundary conditions. The obtained results, as detailed in peer-reviewed publications and presentations, illustrate the importance of ultrafast, angstrom-scale real-space imaging for developing a comprehensive understanding of energy transport and conversion in materials.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Mechanisms of Degradation of Toxic Nerve Agents: Quantum-chemical Insight into Interactions of Sarin and Soman with Molybdenum Dioxide

With the urgent need to provide an efficient and reliable protection for people from fatal chemical and biological weapons, our fundamental understanding of how toxins interact with filters is far from complete. The situation is further complicated by natural difficulties of performing experimental measurements with lethal toxins. Unlike experiments, computational modeling offers an attractive and safe yet reliable way of studying behavior of toxic agents on a variety of substrates at a great level of detail. Here, we report DFT-based quantum-chemical calculations of adsorption and decomposition of DMMP, sarin and soman on MoO 2 (011) surface. Our calculations show that MoO 2 strongly adsorbs toxic nerve agents and quickly decomposes them. Decomposition of DMMP on the MoO 2 (011) surface proceeds via the PO-CH 3 bond breaking and a formation of a surface methoxy group. The calculated activation barrier for this reaction is 131.5 kJ mol -1 . Unlike DMMP, decomposition of sarin and soman proceeds via the dealkylation reaction yielding propene and 3,3-dimethyl-1-butene, respectively. Decomposition of sarin requires a remarkably low energy (53.7 kJ mol- 1 ), whereas the similar reaction in soman requires 50 kJ mol -1 more energy. We also make specific predictions to guide Ambient-Pressure X-ray Photoelectron Spectroscopy (APXPS) experiments on sarin interaction with MoO 2 samples. We conclude that MoO 2 serves as an efficient substrate able of degrading toxins.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRSDate not supplied

Global Analysis of Nonlinear Second-Mode Development in a Mach-6 Boundary Layer From High-Speed Schlieren Data

The second-mode instability on a 7◦ half-angle sharp cone at Mach 6 is analyzed using high-speed calibrated schlieren imagery at a frame rate near the expected fundamental frequency. Experiments were conducted in the NASA Langley 20-Inch Mach 6 facility at unit Reynolds number between 6.56×106 and 9.71×106 m−1. Time-resolved pixel intensity signals throughout the boundary layer are reconstructed using spatially available data in the schlieren images to recover an effective sampling rate of over 10 MHz; these are then converted to quantitative density gradients using a thin-lens-based calibration technique. A global analysis is performed on the schlieren data to investigate the nonlinear growth of the second-mode fundamental and harmonic content. Point-wise measures of the auto-bicoherence are used to identify specific triadic interactions and the locations of their highest levels of quadratic phase coupling. Significant resonance interactions between the second-mode fundamental and harmonic instabilities were found along with interactions between these and the mean flow. Bispectral mode decomposition is employed to educe the flow structures associated with these interactions. A similar analysis is performed for the power spectrum, with power spectral densities computed for each pixel’s time-series and spectral proper orthogonal decomposition employed to derive the modal structure and energy of the flow at specific frequencies. Comparisons between the bispectral quantities and second-mode power show that nonlinear interactions, particularly resonance interactions, are closely correlated with space-time modulation of disturbances during the nonlinear stage of transition.

boundary layer transition↗
DOE OSTI2023

Spatiotemporal Studies of Soluble Inorganic Nanostructures with X‐rays and Neutrons

Abstract This Review addresses the use of X‐ray and neutron scattering as well as X‐ray absorption to describe how inorganic nanostructured materials assemble, evolve, and function in solution. We first provide an overview of techniques and instrumentation (both large user facilities and benchtop). We review recent studies of soluble inorganic nanostructure assembly, covering the disciplines of materials synthesis, processes in nature, nuclear materials, and the widely applicable fundamental processes of hydrophobic interactions and ion pairing. Reviewed studies cover size regimes and length scales ranging from sub‐Ångström (coordination chemistry and ion pairing) to several nanometers (molecular clusters, i.e. polyoxometalates, polyoxocations, and metal‐organic polyhedra), to the mesoscale (supramolecular assembly processes). Reviewed studies predominantly exploit 1) SAXS/WAXS/SANS (small‐ and wide‐angle X‐ray or neutron scattering), 2) PDF (pair‐distribution function analysis of X‐ray total scattering), and 3) XANES and EXAFS (X‐ray absorption near‐edge structure and extended X‐ray absorption fine structure, respectively). While the scattering techniques provide structural information, X‐ray absorption yields the oxidation state in addition to the local coordination. Our goal for this Review is to provide information and inspiration for the inorganic/materials science communities that may benefit from elucidating the role of solution speciation in natural and synthetic processes.

Yin, Jia‐Fu↗
DOE OSTI2023

Spatiotemporal Studies of Soluble Inorganic Nanostructures with X‐rays and Neutrons

This Review addresses the use of X-ray and neutron scattering as well as X-ray absorption to describe how inorganic nanostructured materials assemble, evolve, and function in solution. We first provide an overview of techniques and instrumentation (both large user facilities and benchtop). We review recent studies of soluble inorganic nanostructure assembly, covering the disciplines of materials synthesis, processes in nature, nuclear materials, and the widely applicable fundamental processes of hydrophobic interactions and ion pairing. Reviewed studies cover size regimes and length scales ranging from sub-Ångström (coordination chemistry and ion pairing) to several nanometers (molecular clusters, i.e. polyoxometalates, polyoxocations, and metal-organic polyhedra), to the mesoscale (supramolecular assembly processes). Reviewed studies predominantly exploit 1) SAXS/WAXS/SANS (small- and wide-angle X-ray or neutron scattering), 2) PDF (pair-distribution function analysis of X-ray total scattering), and 3) XANES and EXAFS (X-ray absorption near-edge structure and extended X-ray absorption fine structure, respectively). While the scattering techniques provide structural information, X-ray absorption yields the oxidation state in addition to the local coordination. Our goal for this Review is to provide information and inspiration for the inorganic/materials science communities that may benefit from elucidating the role of solution speciation in natural and synthetic processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Non-standard neutrino interactions mediated by a light scalar at DUNE

Abstract We investigate the effect on neutrino oscillations generated by beyond-the-standard-model interactions between neutrinos and matter. Specifically, we focus on scalar-mediated non-standard interactions (NSI) whose impact fundamentally differs from that of vector-mediated NSI. Scalar NSI contribute as corrections to the neutrino mass matrix rather than the matter potential and thereby predict distinct phenomenology from the vector-mediated ones. Similar to vector-type NSI, the presence of scalar-mediated neutrino NSI can influence measurements of oscillation parameters in long-baseline neutrino oscillation experiments, with a notable impact on CP measurement in the case of DUNE. Our study focuses on the effect of scalar NSI on neutrino oscillations, using DUNE as an example. We introduce a model-independent parameterization procedure that enables the examination of the impact of all non-zero scalar NSI parameters simultaneously. Subsequently, we convert DUNE’s sensitivity to the NSI parameters into projected sensitivity concerning the parameters of a light scalar model. We compare these results with existing non-oscillation probes. Our findings reveal that the region of the light scalar parameter space sensitive to DUNE is predominantly excluded by non-oscillation probes, especially when considering all nonzero parameters simultaneously for DUNE.

Physics↗
DOE OSTI2022

Generalized thermo-mechanical framework for heterogeneous materials through asymptotic homogenization

Abstract A fundamental understanding of the interaction between microstructure and underlying physical mechanisms is essential, especially for developing more accurate multi-physics models for heterogeneous materials. Effects of microstructure on the material response at the macroscale are modeled by using the generalized thermomechanics. In this study, strain gradient theory is employed as a higher-order theory on the macroscale with thermodynamics modeled as a first-order theory on the microscale. Hence, energy depends only on the temperature such that we circumvent an extension of Fourier’s law and analyze the “simplest” thermo-mechanical model in strain gradient elasticity. Developing multiphysics models for heterogeneous materials is indeed a challenge and even this “simplest” model in generalized thermomechanics creates dozens of parameters to be determined. We develop a thermo-mechanical framework, in which microstructure is modeled as a periodic structure and through asymptotic homogenization approach, higher-order parameters at macroscopic scale are calculated. To illustrate the importance of higher-order parameters in overall thermo-mechanical response of a heterogeneous materials, finite element method (FEM) is employed with the aid of open-source codes (FEniCS). Verification example of a bulk system and several case studies of porous structures demonstrate how such numerical framework can be beneficial in the design of materials with tailored microstructures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Parameterization and Explicit Modeling of Cloud Microphysics: Approaches, Challenges, and Future Directions

Cloud microphysical processes occur at the smallest end of scales among cloud-related processes and thus must be parameterized not only in large-scale global circulation models (GCMs) but also in various higher-resolution limited-area models such as cloud-resolving models (CRMs) and large-eddy simulation (LES) models. Instead of giving a comprehensive review of existing microphysical parameterizations that have been developed over the years, this study concentrates purposely on several topics that we believe are understudied but hold great potential for further advancing bulk microphysics parameterizations: multi-moment bulk microphysics parameterizations and the role of the spectral shape of hydrometeor size distributions; discrete vs “continuous” representation of hydrometeor types; turbulence-microphysics interactions including turbulent entrainment-mixing processes and stochastic condensation; theoretical foundations for the mathematical expressions used to describe hydrometeor size distributions and hydrometeor morphology; and approaches for developing bulk microphysics parameterizations. Also presented are the spectral bin scheme and particle-based scheme (especially, super-droplet method) for representing explicit microphysics. Their advantages and disadvantages are elucidated for constructing cloud models with detailed microphysics that are essential to developing processes understanding and bulk microphysics parameterizations. Particle-resolved direct numerical simulation (DNS) models are described as an emerging technique to investigate turbulence-microphysics interactions at the most fundamental level by tracking individual particles and resolving the smallest turbulent eddies in turbulent clouds. Outstanding challenges and future research directions are explored as well.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Functional group effect of chemically modified microcrystalline methyl cellulose on thermoplastic polyurethane composites

Microcrystalline cellulose (MCC) is a promising bio-based filler for lightweight yet mechanically high-performance eco-polymer composites because of its low density and high biocompatibility. However, intermolecular hydrogen bonding among MCC is stronger than the polymer–filler interactions, which deteriorate the mechanical properties of the composites. Herein, we investigated the effects of functional groups on the mechanical properties of composites by scrutinizing chemically modified microcrystalline methyl cellulose (m-MMC) with three different substitution levels of hydroxyl group to hydroxypropyl (HP) group: no-, low-, and high-level substitution (HP-0, HP-low, and HP-high). The degree of HP substitution of m-MMC was quantitatively measured by CP/MAS NMR analysis. The relatively bulky HP groups interrupted the filler–filler intermolecular interactions and reduced the crystallinity and density of m-MMC, as evident from X-ray diffractometer and pycnometer data, respectively. For scalable production of the composites, the m-MMC were compounded with thermoplastic polyurethane (TPU) by a twin-screw extruder at concentrations between 0.5 and 10 wt%. Despite its low filler concentration, the toughness of m-MMC/TPU composites was remarkably enhanced, up to 28% (229.2 to 294.4 MJ/m 3 ) at 0.5 wt% loading of HP-low, owing to the enhanced polymer–filler interactions. In conclusion, the fundamental understanding on structure–property relationships will provide insights for designing of mechanically robust yet eco-friendly polymer composites.

composites↗
DOE OSTI2018

Atomic and Molecular Adsorption on Cu(111)

Here, due to the wide use of copper-based catalysts in industrial chemical processes, fundamental understanding of the interactions between copper surfaces and various reaction intermediates is highly desired. Here, we performed periodic, self-consistent density functional theory (DFT-GGA) calculations to study the adsorption of five atomic species (H, C, N, O, and S), seven molecular species (NH 3 , CH 4 , N 2 , CO, HCN, NO, and HCOOH), and 13 molecular fragments (CH, CH 2 , CH 3 , NH, NH 2 , OH, CN, COH, HCO, COOH, HCOO, NOH, and HNO) on the Cu(111) surface at a coverage of 0.25 monolayer. The preferred binding site, binding energy, and the corresponding surface deformation energy of each species were determined, as well as the estimated diffusion barrier and diffusion pathway. The binding strengths calculated using the PW91 functional decreased in the following order: CH > C > O > S > CN > NH > N > CH 2 > OH > HCOO > COH > H > NH 2 > NOH > COOH > HNO > HCO > CH 3 > NO > CO > NH 3 > HCOOH. No stable binding structures were observed for N 2 , HCN, and CH 4 . The adsorbate–surface and intramolecular vibrational modes of all the adsorbates at their preferred binding sites were deternined. Using the calculated adsorption energetics, potential energy surfaces were constructed for the direct decomposition of CO, CO 2 , NO, N 2 , NH 3 , and CH 4 and the hydrogen-assisted decomposition of CO, CO 2 , and NO.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Editorial: The World Is Nonlocal

Nonlocal modeling has come a long way. Researchers in the continuum mechanics and computational mechanics communities increasingly recognize that nonlocality is critical in realistic mathematical models of many aspects of the physical world. Physical interaction over a finite distance is fundamental at the atomic and nanoscale level, in which atoms and molecules interact through multibody potentials. Long-range forces partially determine the mechanics of surfaces and the behavior of dissolved molecules and suspended particles in a fluid. Nonlocality is therefore a vital feature of any continuum model that represents these physical systems at small length scales.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2021

Exfoliation of surfactant swollen layered MWW zeolites into two-dimensional zeolite nanosheets using telechelic liquid polybutadiene

We report two-dimensional (2D) zeolites have the potential to enhance mass transport by reducing diffusion lengths and thus find applications in catalysis and separation. High aspect ratio 2D zeolite nanosheets are required for fabrication of thin, high-flux zeolite membranes. Preparation of 2D zeolite nanosheets can be achieved by exfoliation of layered zeolite precursors, which usually requires multiple steps including swelling with cationic surfactants, exfoliation by applying a mechanical force such as shearing or sonication, purification and removal of the surfactants. The exfoliation of surfactant swollen layered zeolite precursors has been studied using molten polystyrene and telechelic liquid polybutadiene, but still requires extensive shearing force. Recently, a novel one-step exfoliation method has been developed for nonswollen MWW zeolite precursors using tetrabutylammonium hydroxide (TBAOH) solution. In this work, we study the exfoliation of surfactant swollen MWW layered precursors (with and without aluminum) in commercially available liquid hydroxyl-terminated polybutadiene (HTPB) with the aim to provide fundamental understanding of the interaction between the liquid polybutadiene and the surfactant swollen layered zeolite precursors. It was found that surfactant swollen ITQ-1, (ITQ-1(S)), a pure silica layered precursor with MWW framework after being swollen with a cationic surfactant, can be exfoliated in liquid HTPB at room temperature without applying any additional shearing force. The aluminum containing surfactant swollen MWW precursors can be also exfoliated in HTPB at room temperature, but require additional shearing forces. The exfoliation process was monitored using rheology experiments and studied by tuning the composition of the zeolite precursors. The interaction between the layered zeolite precursor and the hydroxyl group of the liquid polybutadiene allows the polymer to intercalate the precursor and exfoliate it into nanosheets. The presence of framework aluminum and the nature of the organic structure directing agents (OSDAs) are key parameters affecting the exfoliation process. Framework Al is unfavorable for the exfoliation possibly due to the surface charges introduced by the aluminum. Bulky OSDA, trimethyladamantammonium (TMAda + ), in the interlayer spacing may facilitate the exfoliation.

2D nanosheets↗
DOE OSTI2022

Microstructural evolution and strengthening mechanisms in a heat-treated additively manufactured Al–Cu–Mn–Zr alloy

In this report the microstructural and strength evolution of an additively manufactured Al-8.6Cu-0.5Mn-0.9Zr alloy upon aging at 300, 350, and 400 °C is investigated. The strengthening phases of the alloy evolve significantly upon aging, with breakdown and spheroidization of the interconnected θ-Al 2 Cu network, dissolution of metastable θ'-Al 2 Cu precipitates, and precipitation of nanometric L1 2 -Al 3 Zr from a matrix supersaturated in Zr. In the peak-aged states, the alloy displays a favorable combination of strength and ductility, with a room-temperature yield strength of 314–341 MPa and ductility of 11–13%. The measured yield strengths for microstructures with different aging treatments are compared to predictions of yield strengths from grain boundary, solid solution, and particle strengthening contributions. The observed strain hardening behavior is related to fundamental precipitate and dislocation interactions. Comparison between predicted and measured strength values indicates a continued need for strengthening models specifically developed for the heterogeneous microstructures of additively manufactured alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A case study on parallel HDF5 dataset concatenation for high energy physics data analysis

In High Energy Physics (HEP), experimentalists generate large volumes of data that, when analyzed, helps us better understand the fundamental particles and their interactions. This data is often captured in many files of small size, creating a data management challenge for scientists. In order to better facilitate data management, transfer, and analysis on large scale platforms, it is advantageous to aggregate data further into a smaller number of larger files. However, this translation process can consume significant time and resources, and if performed incorrectly the resulting aggregated files can be inefficient for highly parallel access during analysis on large scale platforms. In this paper, we present our case study on parallel I/O strategies and HDF5 features for reducing data aggregation time, making effective use of compression, and ensuring efficient access to the resulting data during analysis at scale. We focus on NOvA detector data in this case study, a large-scale HEP experiment generating many terabytes of data. Here, the lessons learned from our case study inform the handling of similar datasets, thus expanding community knowledge related to this common data management task.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Vitamin E Acetate Causes Softening of Pulmonary Surfactant Membrane Models

The popularity of electronic cigarettes and vaping products has launched the outbreak of a condition affecting the respiratory system of users, known as electronic-cigarette/vaping-associated lung injury (EVALI). The build-up of vitamin E acetate (VEA), a diluent of some illicit vaping oils, in the bronchoalveolar lavage of patients with EVALI provided circumstantial evidence as a target for investigation. In this work, we provide a fundamental characterization of the interaction of VEA with lung cells and pulmonary surfactant (PS) models to explore the mechanisms by which vaping-related lung injuries may be present. We first confirm the localization and uptake of VEA in pulmonary epithelial cells. Further, as PS is vitally responsible for the biophysical functions of the lungs, we explore the effect of added VEA on three increasingly complex models of PS: dipalmitoylphosphatidylcholine (DPPC), a lipid-only synthetic PS, and the biologically derived extract Curosurf. Using high-resolution techniques of small-angle X-ray scattering, small-angle neutron scattering, neutron spin–echo spectroscopy, and neutron reflectometry, we compare the molecular-scale behaviors of these membranes to the bulk viscoelastic properties of surfactant monolayer films as studied by Langmuir monolayer techniques. While VEA does not obviously alter the structure or organization of PS membranes, a consistent softening of membrane systems—regardless of compositional complexity—provides a biophysical explanation for the respiratory distress associated with EVALI and yields a new perspective on the behavior of the PS system.

59 BASIC BIOLOGICAL SCIENCES↗