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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 1,135 records · Page 63
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Mercury Accumulation in a Stream Ecosystem: Linking Labile Mercury in Sediment Porewaters to Bioaccumulative Mercury in Trophic Webs

Mercury (Hg) deposition and accumulation in the abiotic and biotic environments of a stream ecosystem were studied. This study aimed to link labile Hg in porewater to bioaccumulative Hg in biota. Sediment cores, porewaters, and biota were sampled from four sites along the Fourmile Branch (SC, USA) and measured for total Hg (THg) and methyl-Hg (MHg) concentrations. Water quality parameters were also measured at the sediment–water interface (SWI) to model the Hg speciation. In general, Hg concentrations in porewaters and bulk sediment were relatively high, and most of the sediment Hg was in the solid phase as non-labile species. Surface sediment presented higher Hg concentrations than the medium and bottom layers. Mercury methylation and MHg production in the sediment was primarily influenced by sulfate levels, since positive correlations were observed between sulfate and Hg in the porewaters. The majority of Hg species at the SWI were in non-labile form, and the dominant labile Hg species was complexed with dissolved organic carbon. MHg concentrations in the aquatic food web biomagnified with trophic levels (biofilm, invertebrates, and fish), increasing by 3.31 times per trophic level. Based on the derived data, a modified MHg magnification model was established to estimate the Hg bioaccumulation at any trophic level using Hg concentrations in the abiotic environment (i.e., porewater).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Probing the initial stages of iron surface corrosion: Effect of O 2 and H 2 O on surface carbonation

Iron plays a vital role in natural processes such as water, mineral, iron, and nutrient cycles. Iron undergoes reduction-oxidation and catalytic reactions to produce various corrosion films depending on its chemical environment. Near ambient pressure X-ray photoelectron spectroscopy, polarized modulated infrared reflection absorption spectroscopy, and Auger electron spectroscopy were used to study the key reactants, from O 2 (g), H 2 O vapor, Na + and Cl – on the initial stages of iron surface corrosion. Here, with increasing the ratio of O 2 and H 2 O, surface hydrocarbons were shown to oxidize into carbonates, while the Cl – was found to migrate into the interface. The effect of each individual reactant was measured separately and water was shown to have a first order rate dependence on the carbonate growth at low pressures, with little dependence for O 2 . Near ambient pressures, both H 2 O and O 2 were found to increase the carbonate growth, which was estimated using the Langmuir isotherm model, yielding Gibbs energies between –9.8 to –8.5 kJ/mol. A mechanism is suggested to explain the oxidation is catalyzed by NaCl on iron surfaces and the adventitious hydrocarbons served as the source for surface carbonation. These findings have implications for understanding other surface catalytic and redox interface chemistry in complex environments.

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

A Polycrystalline Pd Surface Studied by Two-Dimensional Surface Optical Reflectance during CO Oxidation: Bridging the Materials Gap

Industrial catalysts are complex materials systems operating in harsh environments. The active parts of the catalysts are nanoparticles that expose different facets with different surface orientations at which the catalytic reactions occur. However, these facets are close to impossible to study in detail under industrially relevant operating conditions. Instead, simpler model systems, such as single crystals with a well-defined surface orientation, have been successfully used to study gas–surface interactions such as adsorption and desorption, surface oxidation, and oxidation/reduction reactions. To more closely mimic the many facets exhibited by nanoparticles and thereby close the so-called materials gap, there has also been a recent move toward using polycrystalline surfaces and curved crystals. However, these studies are limited either by the pressure or spatial resolution at realistic pressures or by the number of surfaces studied simultaneously. In this work, we demonstrate the use of reflectance microscopy to study a vast number of catalytically active surfaces simultaneously under realistic and identical reaction conditions. As a proof of concept, we have conducted an operando experiment to study CO oxidation over a Pd polycrystal, where the polycrystalline surface acts as a collection of many single-crystal surfaces. Finally, we visualized the resulting data by plotting the reflectivity as a function of surface orientation. We think the techniques and visualization methods introduced in this work will be key toward bridging the materials gap in catalysis.

36 MATERIALS SCIENCE↗
DOE OSTI2023

CHGNet as a pretrained universal neural network potential for charge-informed atomistic modelling

Large-scale simulations with complex electron interactions remain one of the greatest challenges for atomistic modelling. Although classical force fields often fail to describe the coupling between electronic states and ionic rearrangements, the more accurate ab initio molecular dynamics suffers from computational complexity that prevents long-time and large-scale simulations, which are essential to study technologically relevant phenomena. Here we present the Crystal Hamiltonian Graph Neural Network (CHGNet), a graph neural network-based machine-learning interatomic potential (MLIP) that models the universal potential energy surface. CHGNet is pretrained on the energies, forces, stresses and magnetic moments from the Materials Project Trajectory Dataset, which consists of over 10 years of density functional theory calculations of more than 1.5 million inorganic structures. The explicit inclusion of magnetic moments enables CHGNet to learn and accurately represent the orbital occupancy of electrons, enhancing its capability to describe both atomic and electronic degrees of freedom. We demonstrate several applications of CHGNet in solid-state materials, including charge-informed molecular dynamics in Li x MnO 2 , the finite temperature phase diagram for Li x FePO 4 and Li diffusion in garnet conductors. We highlight the significance of charge information for capturing appropriate chemistry and provide insights into ionic systems with additional electronic degrees of freedom that cannot be observed by previous MLIPs.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Subsurface hydrogen, curvature, and strain: lessons from electro-reduction of benzaldehyde on nano-structured Pd catalysts

The unique ability of palladium (Pd) to absorb hydrogen and form a bulk hydride is vital for chemical transformations that involve hydrogenation reactions. Nano-structured Pd catalysts offer a promise of tuning these reaction rates by exploiting variations of reactant binding energies depending on the surface structure and morphological constraints that result in inhomogeneous strain. However, the interplay between the nano-structure of Pd and the ability of Pd to adsorb (and absorb) hydrogen as well as other reactive species needs to be better understood for a rational understanding of competitive chemical transformations at Pd surfaces. We consider the effects of the surface corrugation, strain, and subsurface Pd hydride on the reduction of benzaldehyde to benzyl alcohol in two qualitatively different samples – Pd nanoparticles and Pd gels formed by quasi-one-dimensional chains of these nanoparticles. Our electrochemical measurements and computational modelling suggest that surface concave sites, inherent to Pd gels, facilitate hydrogen transfer to the Pd subsurface region, thus weakening benzaldehyde binding to the surface. This effect is further modulated by the strain, depending on the local coordination environment on the corrugated surface. Furthermore, these findings demonstrate how structurally complex samples in the form of gels provide degrees of freedom for controlling the behavior of metal catalysts that are not available in isolated nanoparticles, which paves the way for new approaches in the design of catalytic materials and synthesis of metal hydrides.

Padavala, Sri Krishna Murthy [University of Minnes↗
DOE OSTI2026

Predicting Atomistic Transitions with Transformers

Accurate knowledge of the atomistic transition pathways in materials and material surfaces is crucial for many material science problems. However, conventional simulation techniques used to find these transitions are extremely computationally intensive. Even with large-scale, accelerated material simulations, the computational cost constrains the applicable domain in practice. Machine learning models, with the potential to learn the complex emergent behaviors governing atomistic transitions as a fast surrogate model, have great promise to predict transitions with a vastly reduced computational cost. Here, we demonstrate how transformers can be trained to predict atomistic transitions in nano-clusters. We show how we evaluate physical validity of the predictions and how a multitude of additional, different microstates can be generated by slightly varying the data provided to the model.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Trivalent ion overcharging on electrified graphene

We report the structure of the electrical double layer (EDL) formed near graphene in aqueous environments strongly impacts its performance for a plethora of applications, including capacitive deionization. In particular, adsorption and organization of multivalent counterions near the graphene interface can promote nonclassical behaviors of EDL including overcharging followed by co-ion adsorption. In this paper, we characterize the EDL formed near an electrified graphene interface in dilute aqueous YCl 3 solution using in situ high resolution x-ray reflectivity (also known as crystal truncation rod) and resonant anomalous x-ray reflectivity (RAXR). These interface-specific techniques reveal the electron density profiles with molecular-scale resolution. We find that yttrium ions (Y 3+ ) readily adsorb to the negatively charged graphene surface to form an extended ion profile. This ion distribution resembles a classical diffuse layer but with a significantly high ion coverage, i.e., 1 Y 3+ per 11.4 ± 1.6 Å 2 , compared to the value calculated from the capacitance measured by cyclic voltammetry (1 Y 3+ per ~240 Å 2 ). Such overcharging can be explained by co-adsorption of chloride that effectively screens the excess positive charge. The adsorbed Y 3+ profile also shows a molecular-scale gap (≥ 5 Å) from the top graphene surfaces, which is attributed to the presence of intervening water molecules between the adsorbents and adsorbates as well as the lack of inner-sphere surface complexation on chemically inert graphene. We also demonstrate controlled adsorption by varying the applied potential and reveal consistent Y 3+ ion position with respect to the surface and increasing cation coverage with increasing the magnitude of the negative potential. This is the first experimental description of a model graphene-aqueous system with controlled potential and provides important insights into the application of graphene-based systems for enhanced and selective ion separations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Experiments at TA-55 have used optical pyrometry to measure temperatures of shocked plutonium on the 40mm gun

Researchers at LANL, along with collaborators from MSTS, have worked for more than a decade to develop and implement an optical pyrometry method to measure the temperature of metals shocked to the high pressures and temperatures. Because traditional shock wave measurements only provide information on the mechanical state of the material, temperature measurements are required to validate and improve equation-of-state (EOS) models for materials. The conditions sampled are complex; commenserate with those found in planetary impacts, and accressed by conventional and nuclear weapons. Optical pyrometry is currently the best available method for inferring the temperature of shocked metals, by careful measurement of the calibrated radiance emitted by a surface at finite temperature. These measurements are difficult often complicated by the short time scales associated with shock wave experiments (<1 µs) coupled with the many sources of non-thermal light (impact flash, fracture light, etc.) that pollutes the radiant light measured from the sample.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS1971

Mechanism of the oxidation of titanium disilicide.

Study of the oxidation of TiSi2 at temperatures of 300 to 1300 C. Wafers prepared using the techniques of powder metallurgy had densities of 95 to 98% of the theoretical value. On oxidation at temperatures up to 600 C, the polished wafers formed a protective, titania-silica glass. The rate data indicate a complex surface and diffusion-limited mechanism. Above 600 deg C, the oxide consisted of an amorphous SiO2 film with crystalline islands of TiO2 (rutile). From 1000 to 1300 C, parabolic kinetics with an activation energy of 21.3 kcal/mole were observed. These data are consistent with a model in which the rate-determining step is the diffusion of oxygen through the silica film with the simultaneous diffusion of titanium from the substrate to the islands of rutile growing on top of the amorphous silica.

Schwettmann, F. N.↗
NASA NTRS1978

Analysis of preflutter and postflutter characteristics with motion-matched aerodynamic forces

The development of the equations of dynamic equilibrium for a lifting surface from Lagrange's equation is reviewed and restated for general exponential growing and decaying oscillatory motion. Aerodynamic forces for this motion are obtained from the three-dimensional supersonic kernel function that is newly generalized to complex reduced frequencies. Illustrative calculations were made for two flutter models at supersonic Mach numbers. Preflutter and postflutter motion isodecrement curves were obtained. This type of analysis can be used to predict preflutter behavior during flutter testing and to predict postflutter behavior for use in the design of flutter suppression systems.

Cunningham, H. J.↗
NASA NTRS1983

Pair Production and Annihilation in Strong Magnetic Fields

Electromagnetic phenomena occurring in the presence of strong magnetic fields are currently of great interest in high-energy astrophysics. In particular, the process of pair production by single photons in the presence of fields of order 10 to the 12th power Gauss is of importance in cascade models of pulsar gamma ray emission, and may also become significant in theories of other radiation phenomena whose sources may be neutron stars (e.g., gamma ray bursts). In addition to pair production, the inverse process of pair annihilation is greatly affected by the presence of superstrong magnetic fields. The most significant departures from annihilation processes in free space are a reduction in the total rate for annihilation into two photons, a broadening of the familiar 511-keV line for annihilation at rest, and the possibility for annihilation into a single photon (which dominates the two-photon annihilation for B ( 10 the 13th power Gauss). The physics of these pair conversion processes, which is reviewed briefly, can become quite complex in the teragauss regime, and can involve calculations which are technically difficult to incorporate into models of emission mechanisms in neutron star magnetospheres. However, theoretical work, especially the case of pair annihilation, also suggests potential techniques for more direct measurements of field strengths near the stellar surface.

Daugherty, J. K.↗
NASA NTRS1984

Intersection of parametric surfaces using lookup tables

When primitive structures in the form of parametric surfaces are combined and modified interactively to form complex intersecting surfaces, it becomes important to find the curves of intersection. One must distinguish between finding the shape of the intersection curve, which may only be useful for display purposes, and finding an accurate mathematical representation of the curve, which is important for any meaningful geometric modeling, analysis, design, or manufacturing involving the intersection. The intersection curve between two or more parametric surfaces is important in a variety of computer-aided design and manufacture areas. A few examples are shape design, analysis of groins, design of fillets, and computation of numerically controlled tooling paths. The algorithm presented here provides a mathematical representation of the intersection curve to a specified accuracy. It also provides the database that can simplify operations such as hidden-surface removal, surface rendering, profile identification, and interference or clearance computations.

Hanna, S. L.↗
NASA NTRS1983

Pair production and annihilation in strong magnetic fields

Electromagnetic phenomena occurring in the presence of strong magnetic fields are currently of great interest in high-energy astrophysics. In particular, the process of pair production by single photons in the presence of fields of order 10 to the 12th power Gauss is of importance in cascade models of pulsar gamma ray emission, and may also become significant in theories of other radiation phenomena whose sources may be neutron stars (e.g., gamma ray bursts). In addition to pair production, the inverse process of pair annihilation is greatly affected by the presence of superstrong magnetic fields. The most significant departures from annihilation processes in free space are a reduction in the total rate for annihilation into two photons, a broadening of the familiar 511-keV line for annihilation at rest, and the possibility for annihilation into a single photon which dominates the two-photon annihilation for B (10 to 13th power Gauss) The physics of these pair conversion processes, which is reviewed briefly, can become quite complex in the teragauss regime, and can involve calculations which are technically difficult to incorporate into models of emission mechanisms in neutron star magnetospheres. However, theoretical work, especially the case of pair annihilation, also suggests potential techniques for more direct measurements of field strengths near the stellar surface.

Daugherty, J. K.↗
NASA NTRS1987

Radiation transfer in plant canopies - Transmission of direct solar radiation and the role of leaf orientation

Understanding the details of the interaction between the radiation field and plant structures is important climatically because of the influence of vegetation on the surface water and energy balance, but also biologically, since solar radiation provides the energy necessary for photosynthesis. The problem is complex because of the extreme variety of vegetation forms in space and time, as well as within and across plant species. This one-dimensional vertical multilayer model describes the transfer of direct solar radiation through a leaf canopy, accounting explicitly for the vertical inhomogeneities of a plant stand and leaf orientation, as well as heliotropic plant behavior. This model reproduces observational results on homogeneous canopies, but it is also well adapted to describe vertically inhomogeneous canopies. Some of the implications of leaf orientation and plant structure as far as light collection is concerned are briefly reviewed.

Verstraete, Michel M.↗
NASA NTRS1986

Forbidden coronal iron line emission in the Puppis A shock front: The effect of inhomogeneities

We have obtained CCD images of the shock front at the eastern rim of Puppis A in (Fe X) lambda 6374 and (Fe XIV) lambda 5303 and have compared the optical data to Einstein HRI soft X-ray data. The observed part of the remnant is complex, containing density irregularities. Optical and X-ray data are consistent in showing a nearly flat gradient of ionization behind the shock. To determine conditions in the shock, scans of surface brightness across it in the optical lines were compared to surface brightnesses predicted by idealized Sedov models. We were unable to match both the red and green line scans by a simple, single-component model, and have ascribed the failure to the presence of the density inhomogeneities. Our result has important implications for the determination of SNR shock front models by means of fitting X-ray data with Sedov models.

Teske, Richard G.↗
NASA NTRS1998

Heuristics Applied in the Development of Advanced Space Mission Concepts

Advanced mission studies are the first step in determining the feasibility of a given space exploration concept. A space scientist develops a science goal in the exploration of space. This may be a new observation method, a new instrument or a mission concept to explore a solar system body. In order to determine the feasibility of a deep space mission, a concept study is convened to determine the technology needs and estimated cost of performing that mission. Heuristics are one method of defining viable mission and systems architectures that can be assessed for technology readiness and cost. Developing a viable architecture depends to a large extent upon extending the existing body of knowledge, and applying it in new and novel ways. These heuristics have evolved over time to include methods for estimating technical complexity, technology development, cost modeling and mission risk in the unique context of deep space missions. This paper examines the processes involved in performing these advanced concepts studies, and analyzes the application of heuristics in the development of an advanced in-situ planetary mission. The Venus Surface Sample Return mission study provides a context for the examination of the heuristics applied in the development of the mission and systems architecture. This study is illustrative of the effort involved in the initial assessment of an advance mission concept, and the knowledge and tools that are applied.

Nilsen, Erik N.↗
NASA NTRS2013

Hypersonic Inflatable Aerodynamic Decelerator (HIAD) Technology Development Overview

The successful flight of the Inflatable Reentry Vehicle Experiment (IRVE)-3 has further demonstrated the potential value of Hypersonic Inflatable Aerodynamic Decelerator (HIAD) technology. This technology development effort is funded by NASA's Space Technology Mission Directorate (STMD) Game Changing Development Program (GCDP). This paper provides an overview of a multi-year HIAD technology development effort, detailing the projects completed to date and the additional testing planned for the future. The effort was divided into three areas: Flexible Systems Development (FSD), Mission Advanced Entry Concepts (AEC), and Flight Validation. FSD consists of a Flexible Thermal Protection Systems (FTPS) element, which is investigating high temperature materials, coatings, and additives for use in the bladder, insulator, and heat shield layers; and an Inflatable Structures (IS) element which includes manufacture and testing (laboratory and wind tunnel) of inflatable structures and their associated structural elements. AEC consists of the Mission Applications element developing concepts (including payload interfaces) for missions at multiple destinations for the purpose of demonstrating the benefits and need for the HIAD technology as well as the Next Generation Subsystems element. Ground test development has been pursued in parallel with the Flight Validation IRVE-3 flight test. A larger scale (6m diameter) HIAD inflatable structure was constructed and aerodynamically tested in the National Full-scale Aerodynamics Complex (NFAC) 40ft by 80ft test section along with a duplicate of the IRVE-3 3m article. Both the 6m and 3m articles were tested with instrumented aerodynamic covers which incorporated an array of pressure taps to capture surface pressure distribution to validate Computational Fluid Dynamics (CFD) model predictions of surface pressure distribution. The 3m article also had a duplicate IRVE-3 Thermal Protection System (TPS) to test in addition to testing with the Aerocover configuration. Both the Aerocovers and the TPS were populated with high contrast targets so that photogrammetric solutions of the loaded surface could be created. These solutions both refined the aerodynamic shape for CFD modeling and provided a deformed shape to validate structural Finite Element Analysis (FEA) models. Extensive aerothermal testing has been performed on the TPS candidates. This testing has been conducted in several facilities across the country. The majority of the testing has been conducted in the Boeing Large Core Arc Tunnel (LCAT). HIAD is continuing to mature testing methodology in this facility and is developing new test sample fixtures and control methodologies to improve understanding and quality of the environments to which the samples are subjected. Additional testing has been and continues to be performed in the NASA LaRC 8ft High Temperature Tunnel, where samples up to 2ft by 2ft are being tested over representative underlying structures incorporating construction features such as sewn seams and through-thickness quilting. With the successful completion to the IRVE-3 flight demonstration, mission planning efforts are ramping up on the development of the HIAD Earth Atmospheric Reenty Test (HEART) which will demonstrate a relevant scale vehicle in relevant environments via a large-scale aeroshell (approximately 8.5m) entering at orbital velocity (approximately 7km/sec) with an entry mass on the order of 4MT. Also, the Build to Print (BTP) hardware built as a risk mitigation for the IRVE-3 project to have a "spare" ready to go in the event of a launch vehicle delivery failure is now available for an additional sub-orbital flight experiment. Mission planning is underway to define a mission that can utilize this existing hardware and help the HIAD project further mature this technology.

Hughes, Stephen J.↗
NASA NTRS1991

Helicopter local blade circulation calculations for a model rotor in forward flight using laser velocimeter measurements

A program is described whose purpose was to develop the measurement and data processing techniques necessary to accurately compute the local rotor blade circulation at any azimuth and radius in a wind tunnel environment at representative forward speeds. With these techniques, further tests using a complex rotor system with local surface pressure measurements should help to determine the accuracy of the technique for general applications to rotor blade span-load measurement programs in wind tunnel forward flight conditions. Preliminary calculations are reported.

Hoad, Danny R.↗