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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
NASA NTRS1990

Development of load-dependent Ritz vector method for structural dynamic analysis of large space structures

The development and preliminary assessment of a method for dynamic structural analysis based on load-dependent Ritz vectors are presented. The vector basis is orthogonalized with respect to the mass and structural stiffness in order that the equations of motion can be uncoupled and efficient analysis of large space structure performed. A series of computer programs was developed based on the algorithm for generating the orthogonal load-dependent Ritz vectors. Transient dynamic analysis performed on the Space Station Freedom using the software was found to provide solutions that require a smaller number of vectors than the modal analysis method. Error norm based on the participation of the mass distribution of the structure and spatial distribution of structural loading, respectively, were developed in order to provide an indication of vector truncation. These norms are computed before the transient analysis is performed. An assessment of these norms through a convergence study of the structural response was performed. The results from this assessment indicate that the error norms can provide a means of judging the quality of the vector basis and accuracy of the transient dynamic solution.

Ricles, James M.↗
DOE OSTI2015

Batch crystallization of rhodopsin for structural dynamics using an X-ray free-electron laser

A new batch preparation method is presented for high-density micrometre-sized crystals of the G protein-coupled receptor rhodopsin for use in time-resolved serial femtosecond crystallography at an X-ray free-electron laser using a liquid jet. Rhodopsin is a membrane protein from the G protein-coupled receptor family. Together with its ligand retinal, it forms the visual pigment responsible for night vision. In order to perform ultrafast dynamics studies, a time-resolved serial femtosecond crystallography method is required owing to the nonreversible activation of rhodopsin. In such an approach, microcrystals in suspension are delivered into the X-ray pulses of an X-ray free-electron laser (XFEL) after a precise photoactivation delay. Here, a millilitre batch production of high-density microcrystals was developed by four methodical conversion steps starting from known vapour-diffusion crystallization protocols: (i) screening the low-salt crystallization conditions preferred for serial crystallography by vapour diffusion, (ii) optimization of batch crystallization, (iii) testing the crystal size and quality using second-harmonic generation (SHG) imaging and X-ray powder diffraction and (iv) production of millilitres of rhodopsin crystal suspension in batches for serial crystallography tests; these crystals diffracted at an XFEL at the Linac Coherent Light Source using a liquid-jet setup.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Structural Dynamics and Evolution of Bismuth Electrodes during Electrochemical Reduction of CO 2 in Imidazolium-Based Ionic Liquid Solutions

Real-time changes in the composition and structure of bismuth electrodes used for catalytic conversion of CO2 into CO were examined via X-ray absorption spectroscopy (including XANES and EXAFS), electrochemical quartz crystal microbalance (EQCM), and in situ X-ray reflectivity (XR). Measurements were performed with bismuth electrodes immersed in acetonitrile (MeCN) solutions containing a 1-butyl-3-methylimidazolium ([BMIM]+) ionic liquid promoter or electrochemically inactive tetrabutylammonium supporting electrolytes (TBAPF6 and TBAOTf). Altogether, these measurements show that bismuth electrodes are originally a mixture of bismuth oxides (including Bi2O3) and metallic bismuth (Bi0) and that the reduction of oxidized bismuth species to Bi0 is fully achieved under potentials at which CO2 activation takes place. Furthermore, EQCM measurements conducted during cyclic voltammetry revealed that a bismuth-coated quartz crystal exhibits significant shifts in resistance (ΔR) prior to the onset of CO2 reduction near -1.75 V vs Ag/AgCl and pronounced hysteresis in frequency (Δf) and ΔR, which suggests significant changes in roughness or viscosity at the Bi/[BMIM]+ solution interface. In situ XR performed on rhombohedral Bi (001) oriented films indicates that extensive restructuring of the bismuth film cathodes takes place upon polarization to potentials more negative than -1.6 V vs Ag/AgCl, which is characterized by a decrease of the Bi (001) Bragg peak intensity of ≥50% in [BMIM]OTf solutions in the presence and absence of CO2. Over 90% of the reflectivity is recovered during the anodic half-scan, suggesting that the structural changes are mostly reversible. In contrast, such a phenomenon is not observed for thin Bi (001) oriented films in solutions of tetrabutylammonium salts that do not promote CO2 reduction. Overall, these results highlight that Bi electrodes undergo significant potential-dependent chemical and structural transformations in the presence of [BMIM]+-based electrolytes, including the reduction of bismuth oxide to bismuth metal and changes in roughness and near-surface viscosity.

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

Structure, Dynamics, and Reactivity for Light Alkane Oxidation of Fe(II) Sites Situated in the Nodes of a Metal–Organic Framework

Metal organic frameworks (MOFs), with their crystalline, porous structures, can be synthesized to incorporate a wide range of catalytically active metals in tailored surroundings. These materials have potential as catalysts for conversion of light alkanes, feedstocks available in large quantities from shale gas that are changing the economics of manufacturing commodity chemicals. Mononuclear high-spin (S = 2) Fe(II) sites situated in the nodes of the MOF MIL-100(Fe) convert propane via dehydrogenation, hydroxylation, and overoxidation pathways in reactions with the atomic oxidant N 2 O. Pair distribution function analysis, N 2 adsorption isotherms, X-ray diffraction patterns, and infrared and Raman spectra confirm the single-phase crystallinity and stability of MIL-100(Fe) under reaction conditions (523 K in vacuo, 378–408 K C 3 H 8 + N 2 O). Density functional theory (DFT) calculations illustrate a reaction mechanism for the formation of 2-propanol, propylene, and 1-propanol involving the oxidation of Fe(II) to Fe(III) via a high-spin Fe(IV)$=$O intermediate. The speciation of Fe(II) and Fe(III) in the nodes and their dynamic interchange was characterized by in situ X-ray absorption spectroscopy and ex situ Mössbauer spectroscopy. Furthermore, the catalytic relevance of Fe(II) sites and the number of such sites were determined using in situ chemical titrations with NO. N 2 and C 3 H 6 production rates were found to be first-order in N 2 O partial pressure and zero-order in C3H8 partial pressure, consistent with DFT calculations that predict the reaction of Fe(II) with N 2 O to be rate determining. DFT calculations using a broken symmetry method show that Fe-trimer nodes affecting reaction contain antiferromagnetically coupled iron species, and highlight the importance of stabilizing high-spin (S = 2) Fe(II) species for effecting alkane oxidation at low temperatures (<408 K).

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

Cavitation Effects on the Structural Dynamics of Turbomachinery Components

The structural integrity of inducer and impeller blades in rocket engine turbomachinery must be evaluated in the face of complex excitation mechanisms including fluctuating pressures due to cavitation. Cavitation occurs when the local fluid pressure drops below the vapor pressure, causing the formation of vapor-filled bubbles. Cavitation can exist to various extents within the typical operating range of rocket engine turbopumps. Despite recent progress towards reducing uncertainties in structural dynamic models of turbomachinery components, the extent to which pump cavitation affects the structural dynamic properties (i.e., natural frequencies, damping, and mode shapes) of inducer and impeller blades remains largely unknown. To study the structural dynamic effects of cavitating flows, experiments are conducted in a high-speed water tunnel. The test article is a low aspect ratio cantilevered plate, thus mimicing a single inducer blade that is unwrapped from its hub. The test article is oriented at zero angle of attack and has a triangular trip at its leading edge to induce cavitation. To change the extent of cavitation, the static pressure of the water tunnel is controlled. A high-speed camera is used to quantify the coverage of the cavitation sheet.

Fluid-Structure Interaction↗
NASA NTRSDate not supplied

Cavitation Effects on the Structural Dynamics of Turbomachinery Components

The structural integrity of inducer and impeller blades in rocket engine turbo machinery must be evaluated in the face of complex excitation mechanisms including fluctuating pressures due to cavitation. Cavitation occurs when the local fluid pressure drops below the vapor pressure, causing the formation of vapor-filled bubbles. Cavitation can exist to various extents within the typical operating range of rocket engine turbo pumps. Despite recent progress towards reducing uncertainties in structural dynamic models of turbo machinery components, the extent to which pump cavitation affects the structural dynamic properties (i.e., natural frequencies, damping, and mode shapes) of inducer and impeller blades remains largely unknown. To study the structural dynamic effects of cavitating flows, experiments are conducted in a high-speed water tunnel. The test article is a low aspect ratio cantilevered plate, thus mimicing a single inducer blade that is unwrapped from its hub. The test article is oriented at zero angle of attack and has a triangular trip at its leading edge to induce cavitation. To change the extent of cavitation, the static pressure of the water tunnel is controlled. A high-speed camera is used to quantify the coverage of the cavitation sheet.

Structural Dynamics↗
NASA NTRS1983

NASA/USAF research in structural dynamics

Research in the structural dynamics of large space structures is discussed. The problems of structural response are emphasized. Dynamic modeling, structural members, finite element techniques, axial loads, and vibration tests are among the topics discussed.

Pinson, L. D.↗
DOE OSTI2013

Structural, dynamic, and vibrational properties during heat transfer in Si/Ge superlattices: A Car-Parrinello molecular dynamics study

The structural, dynamic, and vibrational properties during heat transfer process in Si/Ge superlattices are studied by analyzing the trajectories generated by the ab initio Car-Parrinello molecular dynamics simulation. The radial distribution functions and mean square displacements are calculated and further discussions are made to explain and probe the structural changes relating to the heat transfer phenomenon. Furthermore, the vibrational density of states of the two layers (Si/Ge) are computed and plotted to analyze the contributions of phonons with different frequencies to the heat conduction. Coherent heat conduction of the low frequency phonons is found and their contributions to facilitate heat transfer are confirmed. The Car-Parrinello molecular dynamics simulation outputs in the work show reasonable thermophysical results of the thermal energy transport process and shed light on the potential applications of treating the heat transfer in the superlattices of semiconductor materials from a quantum mechanical molecular dynamics simulation perspective.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRSDate not supplied

Cavitation Effects on the Structural Dynamics of Turbomachinery Components

The structural integrity of inducer and impeller blades in rocket engine turbomachinery must be evaluated in the face of complex excitation mechanisms including fluctuating pressures due to cavitation. Cavitation occurs when the local fluid pressure drops below the vapor pressure, causing the formation of vapor-filled bubbles. Cavitation can exist to various extents within the typical operating range of rocket engine turbopumps. Despite recent progress towards reducing uncertainties in structural dynamic models of turbomachinery components, the extent to which pump cavitation affects the structural dynamic properties (i.e., natural frequencies, damping, and mode shapes) of inducer and impeller blades remains largely unknown. To study the structural dynamic effects of cavitating flows, experiments are conducted in a high-speed water tunnel. The test articles mimic a single inducer blade that is unwrapped from the hub, thus resembling a low aspect ratio cantilevered plate. To induce cavitation, the plates are oriented at a non-zero angle of attack and have rough strips near their leading edges. To control the extent of cavitation, the static pressure of the water tunnel is controlled between roughly 0.5 and 1.5 atm. A high-speed camera is used to quantify the coverage of the cavitations heet. The sheet coverage is then correlated to changes in fluid-added mass and hydroelstic damping. In addition, a corresponding two-way coupled CFD/FE model is under development for test/analysis correlation.

Ben Davis↗
DOE OSTI2018

Clay Swelling in Dry Supercritical Carbon Dioxide: Effects of Interlayer Cations on the Structure, Dynamics, and Energetics of CO 2 Intercalation Probed by XRD, NMR, and GCMD Simulations

In situ X-ray diffraction (XRD) and nuclear magnetic resonance (NMR) experiments combined with molecular dynamics simulations using the grand canonical ensemble [grand canonical molecular dynamics (GCMD)] show that the cation size, charge, and solvation energy play critical roles in determining the interlayer expansion of smectite clay minerals when exposed to dry supercritical scCO2 (scCO2) under conditions relevant to petroleum reservoirs and geological CO2 sequestration conditions. The GCMD results show that the smectite mineral, hectorite, containing interlayer alkali and alkaline earth cations with small ionic radii and high solvation energies (e.g., Na+ and Ca2+) does not intercalate CO2 and that the fully collapsed interlayer structure is the most energetically stable configuration. With Cs+ and Ba2+, the monolayer structure is the stable configuration, and CO2 should spontaneously enter the interlayer. With Cs+, there is not even an energy barrier for CO2 intercalation, in agreement with the XRD and NMR results. 13C NMR and simulations show that the average orientation of the intercalated CO2 is with their O-C-O axes parallel to the basal clay surface and that they undergo a rapid rotation about an axis perpendicular to the main molecular axis. The simulations show that the strength of the interaction between the exchangeable cation and the clay structure dominates the intercalation energetics in dry scCO2.

Loganathan, Narasimhan (ORCID:0000000302515430)↗
NASA NTRS1996

STS-74/Mir photogrammetric appendage structural dynamics experiment

The Photogrammetric Appendage Structural Dynamics Experiment (PASDE) is an International Space Station (ISS) Phase-1 risk mitigation experiment. Phase-1 experiments are performed during docking missions of the U.S. Space Shuttle to the Russian Space Station Mir. The purpose of the experiment is to demonstrate the use of photogrammetric techniques for determination of structural dynamic mode parameters of solar arrays and other spacecraft appendages. Photogrammetric techniques are a low cost alternative to appendage mounted accelerometers for the ISS program. The objective of the first flight of PASDE, on STS-74 in November 1995, was to obtain video images of Mir Kvant-2 solar array response to various structural dynamic excitation events. More than 113 minutes of high quality structural response video data was collected during the mission. The PASDE experiment hardware consisted of three instruments each containing two video cameras, two video tape recorders, a modified video signal time inserter, and associated avionics boxes. The instruments were designed, fabricated, and tested at the NASA Langley Research Center in eight months. The flight hardware was integrated into standard Hitchhiker canisters at the NASA Goddard Space Flight Center and then installed into the Space Shuttle cargo bay in locations selected to achieve good video coverage and photogrammetric geometry.

Welch, Sharon S.↗
NASA NTRS1995

The Photogrammetric Appendage Structural Dynamics Experiment

The Photogrammetric Appendage Structural Dynamics Experiment (PASDE) is a Hitchhiker payload scheduled to fly as part of the International Space Station (ISS) Phase-1 flight program to the Russian Space Station Mir. The objective of the first flight of PASDE on STS-74 is to obtain video images of the Mir Kvant-2 solar array response to various structural dynamic excitation events. This experiment will demonstrate the use of photogrammetric techniques for on-orbit structural dynamics measurements. Photogrammetric measurements will provide a low cost alternative to appendage mounted accelerometers to the ISS program. The PASDE experiment hardware consists of three instruments each containing two video cameras, two video tape recorders, a modified video signal time inserter, and associated avionics boxes. The instruments were designed and built at the NASA Langley Research Center, and are integrated into standard Hitchhiker canisters at the NASA Goddard Space Flight Center. The Hitchhiker canisters are then installed into the Space Shuttle cargo bay in locations selected to achieve good video coverage and photogrammetric geometry. The measurement resolution of the instruments is expected to be on the order of 0.25 cm (0.1 in.).

Gilbert, Michael G.↗
DOE OSTI2020

Molecular Dynamics Simulation of the Structures, Dynamics, and Aggregation of Dissolved Organic Matter

Dissolved organic matter (DOM) plays a significant role in the transport and transformation of pollutants in the aquatic environment. However, the experimental characterization of DOM has been limited mainly to bulk properties, and the molecular-level interactions among various components of DOM remain to be fully characterized. In this study, we use molecular dynamics (MD) simulations to probe the structural properties of model DOM systems at atomic detail. The 200 ns simulations, validated by available experimental data, reveal processes and mechanisms by which chemical species (cations, peptides, lipids, lignin, carbohydrates, and some low-molecular-weight aliphatic and aromatic compounds) aggregate to form complex DOM. The DOM aggregates are dynamic, consisting of a hydrophobic core and amphiphilic exterior. The lipid tails and other hydrophobic fragments form the core, with hydrophilic and amphiphilic groups exposed to water, making DOM accessible to both polar and nonpolar species. Thus, the lipid component acts as a nucleator, whereas cations (especially Ca 2+ ) connect the molecular fragments on the surface by coordinating with the O-containing functional groups of DOM. The structural details revealed here provide new insights including surface accessible atoms, overall assemblage, and interactions among the molecules of DOM for understanding the kinetics and mechanisms through which DOM interacts with metal and other contaminants.

54 ENVIRONMENTAL SCIENCES↗