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At least 361 records · Page 20

Modeling structural dynamic behavior of SSME components

FEM studies are presented of the nozzle and the low-pressure fuel-pump inducer designs for the Space Shuttle Main Engine (SSME) to analyze the effects of structural vibrations. FEM preprocessing software based on a CAD system is employed to develop a model of the component's sophisticated geometry. The nozzle geometry is also defined by means of the preprocessing technique and subsequently analyzed with respect to time-transient loading. The analysis is conducted with a Cray supercomputer using the SPAR/EAL FEM program. The investigation of the nozzle demonstrates the advantageous use of symmetry in the determination of nozzle response to SSME start-up transients. Plots of time vs strain are developed for gages on the nozzle wall and steerhorn tubing. The results of the inducer modeling are found to be adequate for investigating the component's principle modes, and the nozzle results indicate the suitability of the FEM techniques for optimizing the design of engine components.

Kiefling, Larry A.↗

Robust time-optimal control of uncertain structural dynamic systems

A time-optimal open-loop control problem of flexible spacecraft in the presence of modeling uncertainty has been investigated. The results indicate that the proposed approach significantly reduces the residual structural vibrations caused by modeling uncertainty. The results also indicate the importance of proper jet placement for practical tradeoffs among the maneuvering time, fuel consumption, and performance robustness.

Wie, Bong↗

Exploring the Structural, Dynamic, and Functional Properties of Metal–Organic Frameworks through Molecular Modeling

This review spotlights the role of atomic-level modeling in research on metal-organic frameworks (MOFs), especially the key methodologies of density functional theory (DFT), Monte Carlo (MC) simulations, and molecular dynamics (MD) simulations. The discussion focuses on how periodic and cluster-based DFT calculations can provide novel insights into MOF properties, with a focus on predicting structural transformations, understanding thermodynamic properties and catalysis, and providing information or properties that are fed into classical simulations such as force field parameters or partial charges. Classical simulation methods, highlighting force field selection, databases of MOFs for high-throughput screening, and the synergistic nature of MC and MD simulations, are described. By predicting equilibrium thermodynamic and dynamic properties, these methods offer a wide perspective on MOF behavior and mechanisms. Additionally, the incorporation of machine learning (ML) techniques into quantum and classical simulations is discussed. These methods can enhance accuracy, expedite simulation setup, reduce computational costs, as well as predict key parameters, optimize geometries, and estimate MOF stability. By charting the growth and promise of computational research in the MOF field, the aim is to provide insights and recommendations to facilitate the incorporation of computational modeling more broadly into MOF research.

36 MATERIALS SCIENCE↗

Structural Dynamic Analysis of a Spacecraft Multi-DOF Shaker Table

Finite element enforced response analysis was performed on a multiple degree of freedom expander head shaker table to aid in the design of the table structure and vibration control system. The payload for this shaker system is a spacecraft with a multitude of flexible modes across a broad frequency band. A Craig-Bampton representation of the spacecraft was used to expedite analysis of multiple shaker table designs. The analysis examines the required forces in the actuators for a constant amplitude base acceleration sine sweep test, the resulting forces in the spacecraft and table attachment restraints, and the resulting accelerations on the spacecraft structure. The results show the spacecraft response at low frequencies is very high near the tip due to the low order spacecraft bending and axial modes. The high response can be addressed by notching the input vibration levels to avoid overtesting the spacecraft. At frequencies above 25 Hz, the spacecraft modal effective masses are very small, and the response of the shaker table dominates the response. Anti-resonances of the shaker table in the frequency range of interest reduce the acceleration output and require much higher actuator forces to achieve the acceleration specification. These effects may require stiffening the shaker structure to move the modes out of the test frequency range or increasing the shaker table damping.

Pray, Carl↗

Structural dynamic characteristics of a Space Station Freedom first assembly flight concept

A study has been conducted of the dynamic characteristics of the first flight of NASA's Space Station Freedom and its response to a typical preboost excitation; the FEM model of the structure used encompasses 88 flexible modes below 5 Hz. The low frequency modes of the system are noted to have been dominated by the relatively low stiffness of such components as the photovoltaic arrays, thermal radiators, and alpha joint. The spacecraft backbone-forming truss was stiffer, exhibiting no deformation below 3 Hz. Reboost forcing-function response was moderate.

Kaszubowski, Martin J.↗

Dynamic structure of active sites in ceria-supported Pt catalysts for the water gas shift reaction

Oxide-supported noble metal catalysts have been extensively studied for decades for the water gas shift (WGS) reaction, a catalytic transformation central to a host of large volume processes that variously utilize or produce hydrogen. There remains considerable uncertainty as to how the specific features of the active metal-support interfacial bonding—perhaps most importantly the temporal dynamic changes occurring therein—serve to enable high activity and selectivity. Here we report the dynamic characteristics of a Pt/CeO 2 system at the atomic level for the WGS reaction and specifically reveal the synergistic effects of metal-support bonding at the perimeter region. We find that the perimeter Pt 0 -O vacancy -Ce 3+ sites are formed in the active structure, transformed at working temperatures and their appearance regulates the adsorbate behaviors. We find that the dynamic nature of this site is a key mechanistic step for the WGS reaction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Experiments in structural dynamics and control using a grid

Future spacecraft are being conceived that are highly flexible and of extreme size. The two features of flexibility and size pose new problems in control system design. Since large scale structures are not testable in ground based facilities, the decision on component placement must be made prior to full-scale tests on the spacecraft. Control law research is directed at solving problems of inadequate modelling knowledge prior to operation required to achieve peak performance. Another crucial problem addressed is accommodating failures in systems with smart components that are physically distributed on highly flexible structures. Parameter adaptive control is a method of promise that provides on-orbit tuning of the control system to improve performance by upgrading the mathematical model of the spacecraft during operation. Two specific questions are answered in this work. They are: What limits does on-line parameter identification with realistic sensors and actuators place on the ultimate achievable performance of a system in the highly flexible environment? Also, how well must the mathematical model used in on-board analytic redundancy be known and what are the reasonable expectations for advanced redundancy management schemes in the highly flexible and distributed component environment?

Montgomery, R. C.↗

Experimental test of a predicted dynamics–structure–thermodynamics connection in molecularly complex glass-forming liquids

Significance The physical origin of cooperative activated relaxation in glass-forming liquids, which underlies the huge growth of viscosity and suppression of diffusion with cooling, remains elusive. Understanding this problem is of fundamental scientific interest and can assist in the design of new materials. We combine experimental relaxation time and equation-of-state data of molecular liquids to provide strong evidence for the recent theoretical prediction that activated relaxation, though causally driven by dynamically coupled cage-scale hopping and nonlocal collective elasticity quantified by local structural correlations, is well captured based on a thermodynamic description with dimensionless compressibility as the key variable. A mechanistic deduction is the crossover from fragile to strong (e.g., inorganic networks) relaxation behavior arises from the irrelevance of long-range elasticity effects.

36 MATERIALS SCIENCE↗

Rapid water dynamics structures the OH-stretching spectra of solitary water in ionic liquids and dipolar solvents

In a recent study [J. Phys. Chem. B 126, 4584–4598 (2022)], we have used infrared spectroscopy to investigate the solvation and dynamics of solitary water in ionic liquids and dipolar solvents. Complex shapes observed for water OH-stretching bands, common to all high-polarity solvents, were assigned to water in several solvation states. Here, in the present study, classical molecular dynamics simulations of a single water molecule in four ionic liquids and three dipolar solvents were used to test and refine this interpretation. Consistent with past assignments, simulations show solitary water usually donates two hydrogen bonds to distinct solvent molecules. Such symmetrically solvated water produces the primary pair of peaks identified in the OH spectra of water in nearly all solvents. We had further proposed that additional features flanking this main peak are due to asymmetric solvation states, states in which only one OH group makes a hydrogen bond to solvent. Such states were found in significant concentrations in all of the systems simulated. Simulations of the OH stretching spectra using a semiclassical description and the vibrational map developed by Auer and Skinner [J. Chem. Phys. 128, 224511–224512 (2008)] provided semi-quantitative agreement with experiment. Analysis of species-specific spectra confirmed assignment of the additional features in the experimental spectra to asymmetrically solvated water. The simulations also showed that rapid water motions cause a marked motional narrowing compared with the inhomogeneous limit. This narrowing is largely responsible for making the additional features due to minority solvation states manifest in the spectra.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Structural dynamic interaction with solar tracking control for evolutionary Space Station concepts

The paper addresses the sun tracking control system design of the Solar Alpha Rotary Joint (SARJ) and the interaction of the control system with the flexible structure of Space Station Freedom (SSF) evolutionary concepts. The significant components of the Space Station pertaining to the SARJ control are described, and the tracking control system design is presented. Finite element models representing two evolutionary concepts, Enhanced Operations Capability (EOC) and Extended Operations Capability (XOC), are employed to evaluate the influence of low frequency flexible structure on the control system design and performance. The design variables of the control system are synthesized using a constrained optimization technique to meet design requirements, to provide a given level of control system stability margin, and to achieve the most responsive tracking performance. The resulting SARJ control system design and performance of the EOC and XOC configurations are presented and compared to those of the SSF configuration.

Lim, Tae W.↗

Methods for evaluating the predictive accuracy of structural dynamic models

Modeling uncertainty is defined in terms of the difference between predicted and measured eigenvalues and eigenvectors. Data compiled from 22 sets of analysis/test results was used to create statistical databases for large truss-type space structures and both pretest and posttest models of conventional satellite-type space structures. Modeling uncertainty is propagated through the model to produce intervals of uncertainty on frequency response functions, both amplitude and phase. This methodology was used successfully to evaluate the predictive accuracy of several structures, including the NASA CSI Evolutionary Structure tested at Langley Research Center. Test measurements for this structure were within + one-sigma intervals of predicted accuracy for the most part, demonstrating the validity of the methodology and computer code.

Hasselman, Timothy K.↗

Short- vs . long-range elastic distortion: structural dynamics of a [2 × 2] tetrairon( II ) spin crossover grid complex observed by time-resolved X-Ray crystallography

Spin crossover complexes (SCO) are among the most studied molecular switches due to their potential use in displays, sensors, actuators and memory components. A prerequisite to using these materials is the understanding of the structural changes following the spin transition at out-of-equilibrium conditions. So far, out-of-equilibrium studies in SCO solids have been focused on mononuclear complexes, though a growing number of oligonuclear SCO complexes showing cooperative effects are being reported. Here, we use time-resolved pink Laue crystallography to study the out-of-equilibrium dynamics of a [2 × 2] tetranuclear metallogrid of the form [Fe II 4 L Me 4 ](BF 4 ) 4 ·2MeCN ([L Me ] - = 4-methyl-3,5-bis{6-(2,2'-bipyridyl)}pyrazolate). The out-of-equilibrium spin state switching induced by a ps laser pulse demonstrates that the metallogrid exhibits a multi-step response similar to that reported for mononuclear complexes. Contrary to the mononuclear complexes, the metallogrid shows two types of elastic distortions at different time scales. The first is a short-range distortion that propagates over the entire Fe 4 grid complex during the ps time scale, and it is caused by the rearrangement of the coordination sphere of the photo-switching ion and the constant feedback between strongly linked metal ions. The second is a long-range distortion caused by the anisotropic expansion of the lattice during the ns time scale, observed in mononuclear materials. The structural analysis demonstrates that the long-range prevails over the short-range distortion, inducing the largest deformation of both the entire grid and the coordination sphere of each metal ion. The present study sheds light on the out-of -equilibrium dynamics of a non-cooperative oligonuclear complex.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Performance and community structure dynamics of microbial electrolysis cells operated on multiple complex feedstocks

Microbial electrolysis is a promising technology for converting aqueous wastes into hydrogen. However, substrate adaptability is an important feature, seldom documented in microbial electrolysis cells (MECs). In addition, the correlation between substrate composition and community structure has not been well established. This study used an MEC capable of producing over 10 L/L-day of hydrogen from a switchgrass-derived bio-oil aqueous phase and investigated four additional substrates, tested in sequence on a mature biofilm. The additional substrates included a red oak-derived bio-oil aqueous phase, a corn stover fermentation product, a mixture of phenol and acetate, and acetate alone. The MECs fed with the corn stover fermentation product resulted in the highest performance among the complex feedstocks, producing an average current density of 7.3 ± 0.51 A/m 2 , although the acetate fed MECs outperformed complex substrates, producing 12.3 ± 0.01 A/m 2 . 16S rRNA gene sequencing showed that community structure and community diversity were not predictive of performance, and replicate community structures diverged despite identical inoculum and enrichment procedure. The trends in each replicate, however, were indicative of the influence of the substrates. Geobacter was the most dominant genus across most of the samples tested, but its abundance did not correlate strongly to current density. High-performance liquid chromatography (HPLC) showed that acetic acid accumulated during open circuit conditions when MECs were fed with complex feedstocks and was quickly degraded once closed circuit conditions were applied. The largest net acetic acid removal rate occurred when MECs were fed with red oak bio-oil aqueous phase, consuming 2.93 ± 0.00 g/L-day. Principal component analysis found that MEC performance metrics such as current density, hydrogen productivity, and chemical oxygen demand removal were closely correlated. Net acetic acid removal was also found to correlate with performance. However, no bacterial genus appeared to correlated to these performance metrics strongly, and the analysis suggested that less than 70% of the variance was accounted for by the two components. This study demonstrates the robustness of microbial communities to adapt to a range of feedstocks and conditions without relying on specific species, delivering high hydrogen productivities despite differences in community structure. The results indicate that functional adaptation may play a larger role in performance than community composition. Further investigation of the roles each microbe plays in these communities will help MECs to become integral in the 21st-century bioeconomy to produce zero-emission fuels.

09 BIOMASS FUELS↗

Structural dynamics at cytosolic interprotomer interfaces control gating of a mammalian TRPM5 channel

The transient receptor potential melastatin (TRPM) tetrameric cation channels are involved in a wide range of biological functions, from temperature sensing and taste transduction to regulation of cardiac function, inflammatory pain, and insulin secretion. The structurally conserved TRPM cytoplasmic domains make up >70 % of the total protein. To investigate the mechanism by which the TRPM cytoplasmic domains contribute to gating, we employed electrophysiology and cryo-EM to study TRPM5—a channel that primarily relies on activation via intracellular Ca 2+ . Here, we show that activation of mammalian TRPM5 channels is strongly altered by Ca 2+ -dependent desensitization. Structures of rat TRPM5 identify a series of conformational transitions triggered by Ca 2+ binding, whereby formation and dissolution of cytoplasmic interprotomer interfaces appear to control activation and desensitization of the channel. This study shows the importance of the cytoplasmic assembly in TRPM5 channel function and sets the stage for future investigations of other members of the TRPM family.

Science & Technology - Other Topics↗

Some applicatiaons of Lanczos vectors in structural dynamics

This paper summarizes several applications of Lanczos vectors and Krylov vectors. Lanczos vectors or Krylov vectors for use in component synthesis, Lanczos vectors for systems with unsymmetric damping (unsymmetric Block-Lanczos method), and the use of Lanczos vectors to obtain reduced-order models for control of flexible structures. For each of the above applications the theoretical background is briefly summarized and a numerical example is given.

Craig, Roy R., Jr.↗

Development and application of structural dynamics analysis capabilities

Extensive research activities were performed in the area of multidisciplinary modeling and simulation of aerospace vehicles that are relevant to NASA Dryden Flight Research Facility. The efforts involved theoretical development, computer coding, and debugging of the STARS code. New solution procedures were developed in such areas as structures, CFD, and graphics, among others. Furthermore, systems-oriented codes were developed for rendering the code truly multidisciplinary and rather automated in nature. Also, work was performed in pre- and post-processing of engineering analysis data.

Heinemann, Klaus W.↗

Voyager radio occultation by the Uranian rings: Structure, dynamics, and particle sizes

Diffraction of Voyager 2's 3.6 and 13 cm wavelength microwaves by the Uranian rings is removed through an inverse Fresnel transform filtering procedure that accommodates the significant eccentricity of the rings. Resulting 50 m resolution profiles at two observation longitudes: (1) reveal remarkably detailed and longitudinally varying structure, (2) provide eccentricity gradient profiles of Rings alpha, beta, and epsilon which bring into question current theoretical models for observed rigid precession, and (3) suggest that two possible unseen satellites may confine some of the very sharp edges observed via resonant interactions.

Gresh, Donna Leigh↗

Trotter Errors from Dynamical Structural Instabilities of Floquet Maps in Quantum Simulation

We study the behavior of errors in the quantum simulation of spin systems with long-range multibody interactions resulting from the Trotter-Suzuki decomposition of the time-evolution operator. We identify a regime where the Floquet operator underlying the Trotter decomposition undergoes sharp changes even for small variations in the simulation step size. This results in a time evolution operator that is very different from the dynamics generated by the targeted Hamiltonian, which leads to a proliferation of errors in the quantum simulation. These regions of sharp change in the Floquet operator, referred to as structural instability regions, appear typically at intermediate Trotter step sizes and in the weakly interacting regime, and are thus complementary to recently revealed quantum chaotic regimes of the Trotterized evolution [L. M. Sieberer et al. npj Quantum Inf. 5, 78 (2019); M. Heyl, P. Hauke, and P. Zoller, Sci. Adv. 5, eaau8342 (2019)]. We characterize these structural instability regimes in p-spin models, transverse-field Ising models with all-to-all p-body interactions, and analytically predict their occurrence based on unitary perturbation theory. We further show that the effective Hamiltonian associated with the Trotter decomposition of the unitary time-evolution operator, when the Trotter step size is chosen to be in the structural instability region, is very different from the target Hamiltonian, which explains the large errors that can occur in the simulation in the regions of instability. These results have implications for the reliability of near-term gate-based quantum simulators, and reveal an important interplay between errors and the physical properties of the system being simulated.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗