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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,297 records · Page 72
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

BioCARS: Synchrotron facility for probing structural dynamics of biological macromolecules

A major goal in biomedical science is to move beyond static images of proteins and other biological macromolecules to the internal dynamics underlying their function. This level of study is necessary to understand how these molecules work and to engineer new functions and modulators of function. Stemming from a visionary commitment to this problem by Keith Moffat decades ago, a community of structural biologists has now enabled a set of x-ray scattering technologies for observing intramolecular dynamics in biological macromolecules at atomic resolution and over the broad range of timescales over which motions are functionally relevant. Many of these techniques are provided by BioCARS, a cutting-edge synchrotron radiation facility built under Moffat leadership and located at the Advanced Photon Source at Argonne National Laboratory. BioCARS enables experimental studies of molecular dynamics with time resolutions spanning from 100 ps to seconds and provides both time-resolved x-ray crystallography and small- and wide-angle x-ray scattering. Structural changes can be initiated by several methods—UV/Vis pumping with tunable picosecond and nanosecond laser pulses, substrate diffusion, and global perturbations, such as electric field and temperature jumps. Studies of dynamics typically involve subtle perturbations to molecular structures, requiring specialized computational techniques for data processing and interpretation. In this review, we present the challenges in experimental macromolecular dynamics and describe the current state of experimental capabilities at this facility. As Moffat imagined years ago, BioCARS is now positioned to catalyze the scientific community to make fundamental advances in understanding proteins and other complex biological macromolecules.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Two-temperature effects in Hall-MHD simulations of the HIT-SI experiment

A two-temperature Hall-magnetohydrodynamic (Hall-MHD) model, which evolves the electron and ion temperatures separately, is implemented in the PSI-Tet 3D MHD code and used to model plasma dynamics in the Helicity Injected Torus–Steady Inductive (HIT-SI) experiment. The two-temperature model is utilized for HIT-SI simulations in both the PSI-Tet and NIMROD codes at a number of different injector frequencies in the 14.5–68.5 kHz range. At all frequencies, the NIMROD two-temperature model results in increased toroidal current, lower chord-averaged density, higher average temperatures, outward radial shift of the current centroid, and axial symmetrization of the current centroid, relative to the single-temperature NIMROD simulations. The two-temperature PSI-Tet model illustrates similar trends, but at high frequency operation, it exhibits lower electron temperature, smaller toroidal current, and decreased axial symmetrization with respect to the single-temperature PSI-Tet model. With all models, average temperatures and toroidal currents increase with the injector frequency. Power balance and heat fluxes to the wall are calculated for the two-temperature PSI-Tet model and illustrate considerable viscous and compressive heating, particularly at high injector frequency. Parameter scans are also presented for artificial diffusivity, wall temperature, and density. Both artificial diffusivity and the density boundary condition significantly modify the plasma density profiles, leading to larger average temperatures, toroidal current, and relative density fluctuations at low densities. As a result, a low density simulation achieves sufficiently high current gain (G > 5) to generate significant volumes of closed flux lasting 1–2 injector periods.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Numerical Improvements in Magnetohydrodynamic, Pulsed Power Simulations of Near-Target Plasmas

Magnetohydrodynamic (MHD) simulations of pulsed power experiments frequently result in unphysical runaway heating when extended to low values of mass density. Traditionally, this has been addressed by the use of conductivity floors below which the plasma is given an arbitrarily low conductivity value. Here, a low-density treatment is presented that allows for low-density material to carry current while maintaining a stable temperature. This treatment is implemented in the Ares multiphysics code. Numerical modifications to the conventional vacuum treatment include an energy-conserving density floor, a modified averaging procedure to determine the thermal conductivity at the edge of adjacent zones, and a modified averaging procedure for determining the thermal conductivity in mixed zones that contain material from differing regions. Additionally, anomalous resistivity and Bohm diffusion models are implemented as simplified models for microphysics-induced enhancement of collisional transport. Importantly, the advantage of these various improvements are illustrated in a simple 1-D pulsed power target where the combined changes result in stable temperatures within the lower density regions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Simulated Adhesive Response to Aging (CRADA 453 Final Report)

The goal of this project was to develop a suite of molecular models to investigate adhesive performance as a result of the presence of different levels of moisture. These different levels of moisture are accepted in the adhesives community to represent different states of aging. First, our team modeled the adhesive’s crosslinked structure. Next, we modeled adding water to the crosslinked structure and used high performance computing resources to simulate water diffusion through the bulk adhesive and possible sites for chain scission. Finally, we modeled the response of the simulated adhesive to tensile loads at various levels of moisture content. These simulations were validated by experimental characterization by the industry partner. We found that the Young’s modulus of the adhesive decreased by about 30% when the water content increased to 3 wt.%. Our simulations also identified the likely site where the polymer chain could break. Our integration of molecular level simulations and mechanical property predictions using high performance computing with experimental studies of a hydrated epoxy system has yielded fundamental insights that will help industry advance lightweight joining technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Evaluation of 3D Simulation Capabilities within xRAGE using a Suite of Test Problems

This presentation describes a 3D verification and validation suite for xRAGE. Three verification test problems for hydrodynamics are presented: the Kidder ball problem, the Verney shell problem, and a 5-material compression problem. There is excellent agreement between 2D and 3D XRAGE simulation results for these problems, and between the xRAGE results and the benchmark solutions. In addition, two 3D ICF test problems are presented, based on an OMEGA direct drive capsule experiment, and on a NIF indirect drive capsule experiment. These two ICF test problems are used to evaluate two hydrodynamic methods within xRAGE. In addition to hydrodynamics the simulations also include three temperature plasma physics, thermal conduction and radiation diffusion. When simulating either capsule in 3D the newer unsplit hydrodynamic method in xRAGE produces more vorticity relative to the older default method. For the indirect drive capsule the 3D simulations are in reasonable agreement with the experimental values of ion temperature and neutron production. Unstable 3D vortex rings are present near the DT ice/carbon interface which enhance the confinement of the DT ice.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1993

NASA/DOD Aerospace Knowledge Diffusion Research Project. Paper 16: A comparison of the technical communications practices of Russian and US aerospace engineers and scientists

As part of Phase 4 of the NASA/DOD Aerospace Knowledge Diffusion Project, two studies were conducted that investigated the technical communications practices of Russian and U.S. aerospace engineers and scientists. Both studies have the same five objectives: first, to solicit the opinions of aerospace engineers and scientists regarding the importance of technical communications to their profession; second, to determine the use and production of technical communications by aerospace engineers and scientists; third, to seek their views about the appropriate content of an undergraduate course in technical communications; fourth, to determine aerospace engineers' and scientists' use of libraries, technical information centers, and on-line data bases; and fifth, to determine the use and importance of computer and information technology to them. A self-administered questionnaire was distributed to aerospace engineers and scientists at the Central Aero-Hydrodynamic Institute (TsAGI), NASA ARC, and NASA LaRC. The completion rates for the Russian and U.S. surveys were 64 and 61 percent, respectively. The responses of the Russian and U.S. participants, to selected questions, are presented in this report.

Thomas E Pinelli↗
NASA NTRS1993

NASA/DOD Aerospace Knowledge Diffusion Research Project. Paper 28: The technical communication practices of Russian and US aerospace engineers and scientists

As part of Phase 4 of the NASA/DoD Aerospace Knowledge Diffusion Research Project, two studies were conducted that investigated the technical communication practices of Russian and U.S. aerospace engineers and scientists. Both studies had the same five objectives: first, to solicit the opinions of aerospace engineers and scientists regarding the importance of technical communication to their professions; second, to determine the use and production of technical communication by aerospace engineers and scientists; third, to seek their views about the appropriate content of the undergraduate course in technical communication; fourth, to determine aerospace engineers' and scientists' use of libraries, technical information centers, and on-line databases; and fifth, to determine the use and importance of computer and information technology to them. A self administered questionnaire was distributed to Russian aerospace engineers and scientists at the Central Aero-Hydrodynamic Institute (TsAGI) and to their U.S. counterparts at the NASA Ames Research Center and the NASA Langley Research Center. The completion rates for the Russian and U.S. surveys were 64 and 61 percent, respectively. Responses of the Russian and U.S. participants to selected questions are presented in this paper.

Pinelli, Thomas E.↗
NASA NTRS1993

The technical communication practices of Russian and U.S. aerospace engineers and scientists

As part of Phase 4 of the NASA/DoD Aerospace Knowledge Diffusion Research Project, two studies were conducted that investigated the technical communication practices of Russian and U.S. aerospace engineers and scientists. Both studies had the same five objectives: first, to solicit the opinions of aerospace engineers and scientists regarding the importance of technical communication to their professions; second, to determine the use and production of technical communication by aerospace engineers and scientists; third, to seek their views about the appropriate content of the undergraduate course in technical communication; fourth, to determine aerospace engineers' and scientists' use of libraries, technical information centers, and on-line databases; and fifth, to determine the use and importance of computer and information technology to them. A self administered questionnaire was distributed to Russian aerospace engineers and scientists at the Central Aero-Hydrodynamic Institute (TsAGI) and to their U.S. counterparts at the NASA Ames Research Center and the NASA Langley Research Center. The completion rates for the Russian and U.S. surveys were 64 and 61 percent, respectively. Responses of the Russian and U.S. participants to selected questions are presented in this paper.

Pinelli, Thomas E.↗
NASA NTRS1993

NASA/DOD Aerospace Knowledge Diffusion Research Project. Report 17: A comparison of the technical communication practices of Dutch and US aerospace engineers and scientists

As part of Phase 4 of the NASA/DoD Aerospace Knowledge Diffusion Research Project, two studies were conducted that investigated the technical communications practices of Dutch and U.S. aerospace engineers and scientists. Both studies have the same seven objectives: first, to solicit the opinions of aerospace engineers and scientists regarding the importance of technical communications to their profession; second, to determine the use and production of technical communications by aerospace engineers and scientists; third, to seek their views about the appropriate content of an undergraduate course in technical communications; fourth, to determine aerospace engineers' and scientists' use of libraries, technical information centers, and on-line data bases; fifth, to determine the use and importance of computer and information technology to them; sixth, to determine their use of electronic networks; and seventh, to determine their use of foreign and domestically produced technical reports. A self-administered questionnaire was distributed to aerospace engineers and scientists at the National Aerospace Laboratory (NLR), and NASA Ames Research Center, and the NASA Langley Research Center. The completion rates for the Dutch and U.S. surveys were 55 and 61 percent, respectively. Responses of the Dutch and U.S. participants to selected questions are presented.

Barclay, Rebecca O.↗
NASA NTRS1993

NASA/DOD Aerospace Knowledge Diffusion Research Project. Report 18: A comparison of the technical communication practices of aerospace engineers and scientists in India and the United States

As part of Phase 4 of the NASA/DoD Aerospace Knowledge Diffusion Research Project, two studies were conducted that investigated the technical communications practices of India and U.S. aerospace engineers and scientists. Both studies have the same seven objectives: first, to solicit the opinions of aerospace engineers and scientists regarding the importance of technical communications to their profession; second, to determine the use and production of technical communications by aerospace engineers and scientists; third, to seek their views about the appropriate content of an undergraduate course in technical communications; fourth, to determine aerospace engineers' and scientists' use of libraries, technical information centers, and on-line data bases; fifth, to determine the use and importance of computer and information technology to them; sixth, to determine their use of electronic networks; and seventh, to determine their use of foreign and domestically produced technical reports. A self-administered questionnaire was distributed to aerospace engineers and scientists at the Indian Institute of Science and the NASA Langley Research Center. The completion rates for the India and U.S. surveys were 48 and 53 percent, respectively. Responses of the India and U.S. participants to selected questions are presented in this report.

Pinelli, Thomas E.↗
NASA NTRS1994

NASA/DOD Aerospace Knowledge Diffusion Research Project. Report 29: A comparison of the technical communications practices of Japanese and US aerospace engineers and scientists

As part of Phase 4 of the NASA/DoD Aerospace Knowledge Diffusion Research Project, two studies were conducted that investigated the technical communications practices of Japanese and U.S. aerospace engineers and scientists. Both studies have the same seven objectives: first, to solicit the opinions of aerospace engineers and scientists regarding the importance of technical communications to their profession; second, to determine the use and production of technical communications by aerospace engineers and scientists; third; to seek their views about the appropriate content of an undergraduate course in technical communications; fourth, to determine aerospace engineers' and scientists' use of libraries, technical information centers, and on-line data bases; fifth, to determine the use and importance of computer and information technology to them; sixth, to determine their use of electronic networks; and seventh, to determine their use of foreign and domestically produced technical reports. A self-administered questionnaire was distributed to aerospace engineers and scientists in Japan and at the NASA Ames Research Center and the NASA Langley Research Center. The completion rates for the Japanese and U.S. surveys were 85 and 61 percent, respectively. Responses of the Japanese and U.S. participants to selected questions are presented in this report.

Pinelli, Thomas E.↗
DOE OSTI2025

Probing the Mechanism of Selective Phosphate Adsorption from Wastewater Using Aqueous and Synchrotron X-ray Characterization

Ion exchange shows promise for recovering phosphate from wastewater as value-added products, but requires high phosphate selectivity to compete with conventional treatment. Hybrid anion exchange (HAIX) resins, which contain non-selective basic functional groups and selective iron oxide nanoparticles (FeOnp), can effectively remove phosphate from wastewater. However, knowledge gaps remain regarding the mechanisms of phosphate selectivity and influence of competing ions, hindering needed efforts to model adsorption dynamics and design scalable adsorption processes for varying wastewaters. To address these gaps, we integrated aqueous-phase adsorption analysis with solid-phase, synchrotron-based X-ray characterization; this integration facilitated elucidation of the distribution and speciation of iron, phosphate, and competing anions on HAIX resins. We compared a quaternary ammonium-functionalized HAIX resin (SBA) to a tertiary amine version (WBA) to determine the role of functional groups. X-ray radiography revealed differences in FeOnp speciation (goethite vs. ferrihydrite) and distribution (peripheral vs. homogeneous) between the resins, resulting in varied phosphate affinity and intraparticle diffusion resistance. Using micro-X-ray fluorescence (μ-XRF) and micro-X-ray absorption near-edge structure (μ-XANES) spectroscopy, we identified differences in where and how phosphate binds across resin types and wastewaters. Across wastewater compositions, FeOnp sites in WBA contribute more to phosphate adsorption than in SBA, possibly due to variations in Fe distribution and speciation. Phosphate adsorption densities calculated from quantitative μ-XRF maps matched those from aqueous analysis, demonstrating the effectiveness of this integrated approach. Altogether, results demonstrate the use of synchrotron-based X-ray characterization for investigating adsorption mechanisms and advance HAIX as a phosphate recovery technology from complex wastewaters.

Nutrient recovery↗
DOE OSTI2025

Machine learning-accelerated path integral molecular dynamics simulations of reactive organic electrolytes

Hydrogen bonded electrolytes that exhibit accelerated proton transport via sequential reactive hops have drawn interest for their promise in clean energy applications. Molecular dynamics simulations of these electrolytes offer the opportunity to uncover microscopic mechanistic details that could be used to design and tune the properties of candidate electrolyte technologies. However, accurately modeling the proton transfer reactions and transport properties that give rise to high charge conductivites in these electrolytes proves computationally challenging because of the need to perform lengthy condensed phase simulations, treating both the electronic and nuclear degrees of freedom quantum mechanically. In this paper, we demonstrate that such a modeling task can be efficiently achieved with the use of density functional theory (DFT)-trained machine learning potentials (MLP) to accelerate path integral molecular dynamics (PIMD) simulations. We highlight the practical utility of this approach by using it to benchmark how closely PIMD simulations employing different DFT exchange–correlation functionals reproduce the composition-dependent densities, diffusion coefficients, and electrical conductivities of mixtures consisting of imidazole and levulinic acid. Even with the speedup afforded by our MLPs, PIMD simulations remain quite expensive. Furthermore, in order to render PIMD more computationally tractable, we introduce and benchmark the accuracy of a ring polymer contraction approach that leverages a computationally efficient short-range MLP to accelerate our PIMD simulations by an additional factor of four.

Chemical bonding↗
DOE OSTI2025

Deep Learning-based Surrogate Model for Efficient Reservoir Simulation in Large-scale Geological Carbon Storage: Application in IBDP Dataset

This project introduces an advanced deep learning (DL)-based surrogate modeling approach to enhance the efficiency and accuracy of large-scale geological carbon storage (GCS) simulations. Using the Illinois Basin Decatur Project (IBDP) dataset as training data, the study employs a residual U-Net architecture to predict critical state variables such as pressure and CO₂ saturation, as well as CO₂ plume migration. By incorporating key geological parameters (e.g., porosity, permeability, and rock facies) and physics-informed inputs like the diffusive time of flight and time step, the DL model effectively reduces computational complexity while maintaining robust physical constraints. Compared to traditional simulators like Eclipse, the DL model achieves remarkable accuracy, with a root mean square error (RMSE) of 1.57 psi for pressure and 0.007 for saturation, and dramatically reduces computational time from hours to just 69.9 seconds for 50-step simulations. These results demonstrate the potential of innovative DL methodologies to improve the predictivity and operational efficiency of GCS simulations, providing a reliable foundation for decision-making in CCS operations. Supported by the SMART initiative, this project underscores the success of leveraging computational innovations to advance CCS technologies.

advanced deep learning↗
NASA NTRS1991

NASA/DOD Aerospace Knowledge Diffusion Research Project. Paper 14: An analysis of the technical communications practices reported by Israeli and US aerospace engineers and scientists

As part of Phase 4 of the NASA/DoD Aerospace Knowledge Diffusion Research Project, two pilot studies were conducted that investigated the technical communications practices of Israeli and U.S. aerospace engineers and scientists. Both studies had the same five objectives: first, to solicit the opinions of aerospace engineers and scientists regarding the importance of technical communications to their profession; second, to determine the use and production of technical communications by aerospace engineers and scientists; third, to seek their view about the appropriate content of an undergraduate course in technical communications; fourth, to determine aerospace engineers' and scientists' use of libraries, technical information centers, and on-line databases; and fifth, to determine the use and importance of computer and information technology to them. A self-administered questionnaire was mailed to randomly selected U.S. aerospace engineers and scientists who are working in cryogenics, adaptive walls, and magnetic suspension. A slightly modified version was sent to Israeli aerospace engineers and scientists working at Israel Aircraft Industries, LTD. Responses of the Israeli and U.S. aerospace engineers and scientists to selected questions are presented in this paper.

Barclay, Rebecca O.↗
NASA NTRSDate not supplied

HaloSat – A CubeSat that Studied the Hot Galactic Halo

HaloSat was the first CubeSat competitively funded by NASA's Astrophysics Division. HaloSat surveyed the sky in the soft (0.4-2 keV) band with the goal of studying diffuse X-ray emission from highly ionized oxygen in the circumgalactic medium (CGM) of the Milky Way (MW). The HaloSat science instrument (shown above ) contained three nominally identical X-ray detectors. The field of view had full response over a 10° diameter, tapering to zero response at 14° diameter. The detectors were sensitive in the 0.4-7 keV band. Typical halo spectra are shown below. The figure of merit for observing diffuse emission, survey grasp, is the product of effective area and solid angle of the field of view, AΩ. HaloSat has a small effective area, but a large field of view, giving it a grasp competitive with major missions. HaloSat’s grasp (17.6 cm 2 deg 2 at 600 eV) was larger than Chandra’s at launch (8.7 cm 2 deg 2 ). HaloSat data are archived at the HEASARC by a collaboration between NASA/MSFC, UI, and GSFC. See poster 104.01 by Jesse Bluem for details. HaloSat was built and operated by the University of Iowa (UI), NASA/GSFC, Johns Hopkins University, the Laboratoire Atmosphères, Observations Spatiales (LATMOS), and Blue Canyon Technologies.

HaloSat↗
NASA NTRS2001

Trioxane-Air Counterflow Diffusion Flames in Normal and Microgravity

Trioxane, a weakly bound polymer of formaldehyde (C3H6O3, m.p. 61 C, b.p. 115 C), is a uniquely suited compound for studying material flammability. Like many of the more commonly used materials for such tests (e.g., delrin, polyethylene, acrylic sheet, wood, and paper), it displays relevant phenomena (internal heat conduction, melting, vaporization, thermal decomposition, and gas phase reaction of the decomposition products). Unlike the other materials, however, it is non-sooting and has simple and well-known chemical kinetic pathways for its combustion. Hence it should prove to be much more useful for numerical modeling of surface combustion than the complex fuels typically used. We have performed the first exploratory tests of trioxane combustion in the counterflow configuration to determine its potential as a surrogate solid fuel which allows detailed modeling. The experiments were performed in the spring and summer of 1998 at the National Institute of Standards and Technology in Gaithersburg, MD, and at NASA-GRC in Cleveland. Using counterflow flames at 1-g, we measured the fuel consumption rate and the extinction conditions with added N2 in the air; at mg conditions, we observed the ignition characteristics and flame shape from video images. We have performed numerical calculations of the flame structure, but these are not described here due to space limitations. This paper summarizes some burning characteristics of trioxane relevant to its use for studying flame spread and fire suppression.

Linteris, Gregory T.↗
DOE OSTI2026

Mechanochemical synthesis of hydraulically reactive calcium silicate minerals via thermally-assisted mechanical grinding

This study explores a thermally assisted mechanochemical approach alternative to conventional cement synthesis as a potential to produce hydraulically reactive calcium silicate phases. Ball milling of mixed CaO/SiO 2 feedstocks at temperature ranges 100-300 °C increases the formation of the Ca-O-Si bonds and precursor reactivity. Spectroscopic analyses (FTIR, MAS-NMR, UV-Vis DRS) indicate increasing amorphization with milling temperature, attributed to improved mixing and thermally assisted diffusion. Upon hydration, all treated samples exhibit exothermic heat release, with the sample prepared at 300 °C showing the most pronounced reactivity. Thermal analysis reveals weight loss consistent with C-S-H formation, confirming cement-like behavior. In summary, moderate thermal input during milling promotes structural activation and enhances downstream hydraulic reactivity, providing a proof-of-concept for energy-reduced cement precursor processing.

Alite↗