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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Interactive Quantum Chemistry Enabled by Machine Learning, Graphical Processing Units, and Cloud Computing

Modern quantum chemistry algorithms are increasingly able to accurately predict molecular properties that are useful for chemists in research and education. Despite this progress, performing such calculations is currently unattainable to the wider chemistry community, as they often require domain expertise, computer programming skills, and powerful computer hardware. In this review, we outline methods to eliminate these barriers using cutting-edge technologies. We discuss the ingredients needed to create accessible platforms that can compute quantum chemistry properties in real time, including graphical processing units–accelerated quantum chemistry in the cloud, artificial intelligence–driven natural molecule input methods, and extended reality visualization. We end by highlighting a series of exciting applications that assemble these components to create uniquely interactive platforms for computing and visualizing spectra, 3D structures, molecular orbitals, and many other chemical properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Aquifer Injection Modeling (AIM) Toolbox User Guide

The Aquifer Injection Modeling Toolbox (“AIM Toolbox”) software was developed by the Pacific Northwest National Laboratory (PNNL) for the U.S. Environmental Protection Agency’s (EPA) to provide a collection of analytical solutions suitable for evaluating the potential extent of the area impacted by subsurface injection operations. Subsurface injection operations are regulated under the EPA’s Underground Injection Control (UIC) program and are typically related to oil/gas development, waste disposal, or subsurface mining or storage. The analytical algorithms provided in the AIM Toolbox each have different approaches/assumptions/focus with respect to the nature and processes in subsurface and the nature of the injection operations. Collectively the set of analysis algorithms provides a broader evaluation of the area that can potentially be impacted by an injection operation. By providing estimates for the injectate plume extent, the software supports technical aspects of planning, evaluation, and overseeing injection activities. That is, the results help assess when further regulatory controls (e.g., monitoring, reporting) may be required and, in the case of disposal into an underground source of drinking water, the extent of the impacted area would require exemption from protection under the Safe Drinking Water Act. The AIM Toolbox software is available as a single-page web application, providing an interface to provide the necessary inputs, and both chart and map panes for visualizing the results. This User Guide describes the AIM Toolbox software, information required, user interactions, and the underlying basis of the calculations.

58 GEOSCIENCES↗
DOE OSTI2023

Solar water splitting Pt-nanoparticle photosystem I thylakoid systems: Catalyst identification, location and oligomeric structure

In this study, photosynthetic conversion of light energy into chemical energy occurs in sheet-like membrane-bound compartments called thylakoids and is mediated by large integral membrane protein-pigment complexes called reaction centers (RCs). Oxygenic photosynthesis of higher plants, cyanobacteria and algae requires the symbiotic linking of two RCs, photosystem II (PSII) and photosystem I (PSI), to split water and assimilate carbon dioxide. Worldwide there is a large research investment in developing RC-based hybrids that utilize the highly evolved solar energy conversion capabilities of RCs to power catalytic reactions for solar fuel generation. Of particular interest is the solar-powered production of H 2 , a clean and renewable energy source that can replace carbonbased fossil fuels and help provide for ever-increasing global energy demands. Recently, we developed thylakoid membrane hybrids with abiotic catalysts and demonstrated that photosynthetic Z-scheme electron flow from the light-driven water oxidation at PSII can drive H 2 production from PSI. One of these hybrid systems was created by self-assembling Pt-nanoparticles (PtNPs) with the stromal subunits of PSI that extend beyond the membrane plane in both spinach and cyanobacterial thylakoids. Using PtNPs as site-specific probe molecules, we report the electron microscopic (EM) imaging of oligomeric structure, location and organization of PSI in thylakoid membranes and provide the first direct visualization of photosynthetic Z-scheme solar water-splitting biohybrids for clean H 2 production.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

New insights into the shock tube ignition of H 2 /O 2 at low to moderate temperatures using high-speed end-wall imaging

In this study, the effects of pre-ignition energy releases on H 2 —O 2 mixtures were explored in a shock tube with the aid of high-speed imaging and conventional pressure and emission diagnostics. Ignition delay times and time-resolved camera image sequences were taken behind the reflected shockwaves for two hydrogen mixtures. High concentration experiments spanned temperatures between 858 and 1035 K and pressures between 2.74 and 3.91 atm for a 15% H 2 \18% O 2 \Ar mixture. Low concentration data were also taken at temperatures between 960 and 1131 K and pressures between 3.09 and 5.44 atm for a 4% H 2 \2% O 2 \Ar mixture. These two model mixtures were chosen as they were the focus of recent shock tube work conducted in the literature. Experiments were performed in both a clean and dirty shock tube facility; however, no deviations in ignition delay times between the two types of tests were apparent. The high-concentration mixture (15%H 2 \18%O 2 \Ar) experienced energy releases in the form of deflagration flames followed by local detonations at temperatures < 1000 K. Measured ignition delay times were compared to predictions by three chemical kinetic mechanisms: GRI-Mech 3.0, AramcoMech 2.0, and Burke's et al. (2012) mechanisms. It was found that when proper thermodynamic assumptions are used, all mechanisms were able to accurately predict the experiments with superior performance from the well-validated AramcoMech 2.0 and Burke et al. mechanisms. Current work provides better guidance in using available literature hydrogen shock tube measurements, which spanned more than 50 years but were conducted without the aid of high-speed visualization of the ignition process, and their modeling using combustion kinetic mechanisms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Single-Filament Imaging Mass Spectrometry Lipidomics in Arthrospira platensis

Elucidating intra-organismal biochemical and lipid organization in photosynthetic biological cell factories of filamentous cyanobacteria, i.e., Arthrospira platensis (Spirulina), is important to track physiological response mechanisms during growth. Little is known about the filaments' biochemical organization and cellular structure and no label-free imaging techniques exist that provide molecular mapping. We applied ultra-high resolution mass spectrometry (7T FT-ICR-MS) matrix-assisted laser desorption ionization (MALDI) imaging to immobilized Spirulina filaments to investigate the localization of lipids across distinct physiological regions. We optimized matrix selection and deposition methods with the goal of facilitating high spatial, and intra-filament, resolution using untargeted multivariate statistical spectral deconvolution across MS pixels. Our results demonstrate an improved two step application with an optimized procedure for intra-organismal lipid profiling to improve analyte sensitivity and achieve higher spatial resolution, whereby we evaluate three conventional matrices 2,5-dihydroxybenzoic acid (DHB), a 9:1 ratio of DHB:superDHB (sDHB), 1,5- diaminonaphthalene (DAN) and a 50:50 mix of DHB:sDHB and compare delineation and pixel-based elucidation of intra-filament lipidomics. We identified a total of 1,626 features that could be putatively assigned a lipid-like formula based on database query and 46 unique features, with associated lipid assignments that were significantly distinct in their intra-filament location. MALDI- imaging MS with untargeted statistical spectral deconvolution was used to visualize intra-filament lipidomics organization in Spirulina filaments. Improvements in matrix deposition, including sequential sublimation and pneumatic spraying, increased signal abundance at high spatial resolution and allowed for identification of distinct lipid composition regions. Here in this work outlines a methodology that may be used for micro-ecological untargeted molecular phenotyping.

09 BIOMASS FUELS↗
DOE OSTI2019

Simulation of discrete cracks driven by nearly incompressible fluid via 2D combined finite-discrete element method

Here, we propose a novel hydraulic solver in order to simulate key mechanisms that control fluid-driven cracks in the framework of the combined finite-discrete element method (FDEM). The main innovative aspect of the present work is the independence of the fluid's critical time step size with the fracture opening. This advantage is extremely important because it means that very fine meshes can be used around areas of interest, such as boreholes, without penalizing the computational cost as fractures propagate (ie, open) and the fluid flows through them. This is a great advantage over other recently introduced approaches that exhibit a dependency of the time step in the form of Δt crit ∝ (l/a) 2 where l is the element size and a is the fracture aperture. This paper presents a series of benchmark cases for the proposed solver. The rationale adopted by the authors was to benchmark and validate the implementation of the hydraulic solver in an incremental fashion, starting from the simplest cases and building in complexity. The calculations shown in this work clearly demonstrate that the proposed approach is able to reproduce analytical results for fluid flow through a single crack. The results presented in this paper also demonstrate that the new approach is robust enough to deal with complex fracture patterns and complex geometries; the obtained fluid-driven fracture patterns in the vicinity of a borehole certainly stand to the scrutiny of human visual perception.

58 GEOSCIENCES↗
DOE OSTI2020

FaceBase 3: analytical tools and FAIR resources for craniofacial and dental research

ABSTRACT The FaceBase Consortium was established by the National Institute of Dental and Craniofacial Research in 2009 as a ‘big data’ resource for the craniofacial research community. Over the past decade, researchers have deposited hundreds of annotated and curated datasets on both normal and disordered craniofacial development in FaceBase, all freely available to the research community on the FaceBase Hub website. The Hub has developed numerous visualization and analysis tools designed to promote integration of multidisciplinary data while remaining dedicated to the FAIR principles of data management (findability, accessibility, interoperability and reusability) and providing a faceted search infrastructure for locating desired data efficiently. Summaries of the datasets generated by the FaceBase projects from 2014 to 2019 are provided here. FaceBase 3 now welcomes contributions of data on craniofacial and dental development in humans, model organisms and cell lines. Collectively, the FaceBase Consortium, along with other NIH-supported data resources, provide a continuously growing, dynamic and current resource for the scientific community while improving data reproducibility and fulfilling data sharing requirements.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Aquifer Injection Modeling (AIM) Toolbox User Guide

The Aquifer Injection Modeling Toolbox (“AIM Toolbox”) software was developed by the Pacific Northwest National Laboratory (PNNL) for the U.S. Environmental Protection Agency’s (EPA) to provide a collection of analytical solutions suitable for evaluating the potential extent of the area impacted by subsurface injection operations. Subsurface injection operations are regulated under the EPA’s Underground Injection Control (UIC) program and are typically related to oil/gas development, waste disposal, or subsurface mining or storage. The analytical algorithms provided in the AIM Toolbox each have different approaches/assumptions/focus with respect to the nature and processes in subsurface and the nature of the injection operations. Collectively the set of analysis algorithms provides a broader evaluation of the area that can potentially be impacted by an injection operation. By providing estimates for the injectate plume extent, the software supports technical aspects of planning, evaluation, and overseeing injection activities. That is, the results help assess when further regulatory controls (e.g., monitoring, reporting) may be required and, in the case of disposal into an underground source of drinking water, the extent of the impacted area would require exemption from protection under the Safe Drinking Water Act. The AIM Toolbox software is available as a single-page web application, providing an interface to provide the necessary inputs, and both chart and map panes for visualizing the results. This User Guide describes the AIM Toolbox software, information required, user interactions, and the underlying basis of the calculations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Automated Transformation of Lignin Topologies into Atomic Structures with LigninBuilder

Lignin is an abundant aromatic heteropolymer found in secondary plant cell walls and is a potential feedstock for conversion into bioderived fuels and chemicals. Lignin chemical diversity complicates traditional structural studies, and so, relatively little experimental evidence exists for how lignin structure exists in aqueous solution or how lignin polymers respond to changes in their chemical environment. Molecular modeling can address these concerns; however, prior computational structural lignin models typically did not capture lignin heterogeneity, as only a few polymers were considered. LigninBuilder creates a framework for building structural libraries for lignin from existing topological libraries, permitting significantly greater diversity of lignin structures to be sampled at atomic detail. As a demonstration of its capabilities, LigninBuilder was applied to three libraries of lignin from hardwood, softwood, and grass, and the resulting polymer structures were simulated in an aqueous environment. The lignins adopted compact globular structures, as would be expected for polymers in poor solvents. The differences between the libraries were largest when quantifying the packing of nonadjacent aromatic residues, with greater branching within the polymer resulting in poorer aromatic packing. Individual lignin polymers were also found to undergo rapid conformational changes, with the dwell time within a state growing as the square of the molecular weight. This first application of LigninBuilder demonstrates the potential for atomic-level insight into lignin interactions. LigninBuilder is distributed as a plugin to the visualization software VMD, lowering the barrier for modeling lignin structure in diverse environments.

09 BIOMASS FUELS↗
DOE OSTI2024

EDX ClaiMM: Digital Resources for the Critical Minerals and Materials Community

Securing critical mineral supply chains is essential for transitioning to a clean energy economy and for maintaining national security. Big-data analytics can serve as a cost-effective means of identifying new domestic critical mineral resources but only if data can be easily located and digested. Using ArcGIS Enterprise Sites, EDX ClaiMM was developed to increase the accessibility of critical minerals data, reducing time spent on data collection and integration. Hosted tools provide rapid visualization and exploration of key datasets, unlocking insights to support resource assessments.

Yesenchak, Rachel↗
DOE OSTI2023

Development of an accelerator-based neutron source to prototype Mo-99 production, part I: A liquid LBE windowless target

In this article, Molybdenum-99 (Mo-99)’s decay product, technetium-99 (Tc-99 m), is one of the most critical isotopes for medical diagnostics. To provide U.S. domestic supply of Mo-99 without using high-enriched uranium (HEU), a subcritical uranium target assembly (UTA) is irradiated by an accelerator-based neutron source to create Mo-99 through fission. This study discusses the development of the accelerator-based neutron source. The high-energy electrons from the accelerator irradiate a liquid lead-bismuth eutectic (LBE) target to produce neutrons. Part I of this work focuses on numerical and experimental analysis towards the development of a liquid LBE windowless target. Unlike the existing windowless targets in literature, the current design creates a vertical free surface for a beam to irradiate. First, a hydrodynamic analysis of the LBE windowless target is performed. Simplified analytical calculations are assisted by 2D computational fluid dynamics (CFD) simulations to design the target, with the focus on eliminating recirculation zones and avoiding cavitation. With the optimized geometry, the experimental study is performed to investigate the flow hydrodynamics using liquid LBE. The experiments (1) compare pressure drop in the system to correlation predictions; (2) visualize the free surface liquid LBE flow from the beam view; (3) validate the LBE flow profile using temperature sensitive paint from the side view; and (4) validate the liquid LBE film thickness using gamma densitometer measurements. Second, the power handling capability of the designed windowless target is investigated. The divider plate in the current design is susceptible to overheating due to the thin LBE film in front. As LBE erosion and corrosion is likely to occur at an LBE velocity of 2.0 m/s and temperature above 500 °C, a power limit of 10 kW of beam power was established to prevent this corrosion from occurring, which is calculated by a Nusselt number correlation. The divider plate surface temperature at 10 kW agrees well with the 3D CFD simulation results. Part I demonstrates the fundamental physics in liquid LBE windowless target design and associated testing. A companion paper, Part II will demonstrate how to couple this windowless target into the Mo-99 production system, including an accelerator system operating under an ultra-high vacuum and the UTA cooled by water at room temperature.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

Advances and challenges in CO2 foam technologies for enhanced oil recovery in carbonate reservoirs

Utilization of surfactants for generating foam has the potential for fluid-mobility control during CO2 flooding processes, leading to improved oil recovery. This manuscript is a review of the most important aspects for the design of CO2-foams with mobility control in carbonate reservoirs, including recent advances in novel surfactants and analytical techniques for analysis of surfactant adsorption on carbonate minerals and their thermal stability. Several key parameters and properties regarding foam transport in porous media are reviewed such as, the minimum pressure gradient required for foam generation, the effects of the partition coefficient of a CO2-soluble surfactant on foam transport in rock cores, visualization of foam flow by either microfluidic or PET/CT imaging processes in heterogeneous or fractured systems and the effect of oil on foam transport under reservoir conditions. Also are discussed the most recent advances of two major foam modeling methods, including the semi-empirical STARS foam model and the population balance model, as well as CO2 foam pilot tests and the factors governing their successes.

Jian, Guoqing↗
DOE OSTI2021

Assessment of Local Observation of Atomic Ordering in Alloys via the Radial Distribution Function: A Computational and Experimental Approach

As a powerful analytical technique, atom probe tomography (APT) has the capacity to acquire the spatial distribution of millions of atoms from a complex sample. However, extracting information at the Ångstrom-scale on atomic ordering remains a challenge due to the limits of the APT experiment and data analysis algorithms. The development of new computational tools enable visualization of the data and aid understanding of the physical phenomena such as disorder of complex crystalline structures. Here, we report progress towards this goal using two steps. We describe a computational approach to evaluate atomic ordering in the crystal structure by generating radial distribution functions (RDF). Atomic ordering is rendered as the Fractional Cumulative Radial Distribution Function (FCRDF) which allows for greater visibility of local compositions at short range in the structure. Further, we accommodate in the analysis additional parameters such as uncertainty in the atomic coordinates and the atomic abundance to ascertain short-range ordering in APT data sets. We applied the FCRDF analysis to synthetic and experimental APT data sets for Ni 3 Al. The ability to observe a signal of atomic ordering consistent with the known L1 2 crystal structure is heavily dependent on spatial uncertainty, irrespective of abundance. Detection of atomic ordering is subject to an upper limit of spatial uncertainty of atoms described with Gaussian distributions with a standard deviation of 1.3 Å. The FCRDF analysis was also applied to the APT data set for a six-component alloy, Al 1.3 CoCrCuFeNi. In this case, we are currently able to visualize elemental segregation at the nanoscale, though unambiguous identification of atomic ordering at the Ångstrom (nearest-neighbor) scale remains a goal.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Triptycene-Based Molecular Rods for Langmuir-Blodgett Monolayers

In this report we introduce fully modular synthesis leading to three representative examples of rigid molecular rods that are intended to form sturdy monolayers on various surfaces. These molecules contain two triptycene units that are designed to interlock into a compact "double-decker" structure. Two of the three final products provided suitable crystals for X-ray diffraction (analyzed on synchrotron), allowing deeper insight into packing in the 3-D crystal lattice. The acidity of all three compounds were determined by capillary electrophoresis, and the pK a values ranged between 2.06-2.53. All three rigid rods easily formed Langmuir-Blodgett monolayers (LBMs) on the water-air interfaces, with the area per molecule equal to 55-59 Å 2 /molecule, suggesting tight intermolecular packing. The thickness of all three films reached ~19 Å after transfer to a gold (111) surface, meaning that individual molecules are tilted maximally 38° from the axis perpendicular to the surface. The structure of one of these films on a gold (111) surface was visualized by AFM. These geometrically unique molecules represent promising platforms with a wide scope of applicability in the supramolecular architecture.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

A conceptual model for how to design for building envelope characteristics. Impact of thermal comfort intervals and thermal mass on commercial buildings in U.S. climates

The paper presents a simplified conceptual model for energy demand calculations based on building envelope characteristics, thermal mass and local climate. It is based on a network model and lumped analysis of the dynamic process. Characteristic parameters for the buildings are suggested; Driving temperature (DT), Driving temperature difference, (DTD), External Load Temperature (ELT), and Thermal Load Resistance (TLR). The Building Envelope Performance ( BEP 0 ), based on a controlled constant indoor temperature is introduced. Solution techniques using stable explicit forward differences based on analytical solutions are derived. The conceptual model has been used for mapping the Driving temperature difference and introduced two performance factors and . The first factor represents the effect of thermal comfort interval and thermal mass on the energy demand. The latter represents the ratio between cooling and heating energy demand. These three parameters and factors have been visualized on U.S. maps and enable a possibility to communicate the demand of energy, and cooling and the coupling to building characteristics, in a concise way.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

Microscopy X-ray imaging enriched with small angle X-ray scattering for few nanometer resolution reveals shock waves and compression in intense short pulse laser irradiation of solids

Understanding how laser pulses compress solids into high-energy-density states requires diagnostics that simultaneously resolve macroscopic geometry and nanometer-scale structure. Here we present a combined X-ray imaging (XRM) and small-angle X-ray scattering (SAXS) approach that bridges this diagnostic gap. Using the Matter in Extreme Conditions end station at LCLS, we irradiated 25 μm copper wires with 45 fs, 0.9 J, 800 nm pulses at 3.5 × 10 19 W/cm 2 while probing with 8.2 keV XFEL pulses. XRM visualizes the evolution of ablation, compression, and inward-propagating fronts with ∼ 200 nm resolution, while SAXS quantifies their nanometer-scale sharpness via the time-resolved evolution of scattering streaks. The joint analysis reveals that an initially smooth compression steepens into a nanometer-sharp shock front after t sh ≈ (18 ± 3) ps, consistent with an analytical steepening model and hydrodynamic simulations. The front reaches a velocity of c sh ≈ 25 k m / s and a lateral width of several tens of microns, demonstrating direct observation of shock formation and decay at solid density for the first time with few-nanometer precision. This integrated XRM–SAXS method establishes a quantitative, multi-scale diagnostic of laser-driven shocks in dense plasmas relevant to inertial confinement fusion, warm dense matter, and planetary physics.

Kluge, Thomas [Helmholtz-Zentrum Dresden-Rossendor↗
DOE OSTI2017

Elemental Analysis of Beryllium Samples Using a Microzond-EGP-10 Unit

Results concerning the structural and elemental analysis of beryllium samples obtained via different technologies using a Microzond-EGP-10 unit with the help of the PIXE and RBS methods are presented. As a result, the overall chemical composition and the nature of inclusions were determined. The mapping method made it possible to reveal the structural features of beryllium samples: to select the grains of the main substance having different size and chemical composition, to visualize the interfaces between the regions of different composition, and to describe the features of the distribution of impurities in the samples.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗