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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 1,243 records · Page 69
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

How Do Ionic Liquids “Fold” Ionenes? Computational and Experimental Analysis of Imidazolium Polymers Based on Ether and Alkyl Chain Variations Dissolved in an Ionic Liquid

Molecular dynamics (MD) simulations and complementary experiments are used here to understand the inter- and intramolecular structure and conformational properties of ionenes (i.e., cationic polymers formed from condensation reactions) dissolved in an ionic liquid (IL), 1-ethyl-3-methylimidazolium bistriflimide [C 2 mim + ][Tf 2 N - ]. The simulated structural properties are benchmarked against experimental analyses of these same polymers, mainly using dynamic light scattering (DLS) experiments. Four different imidazolium ionenes are considered, corresponding to variations in the chemistry and structure of the repeat units including: (1) poly (decylimidazolium) (PD 10 ); (2) poly (tetraethyleneglycolimidazolium) (PE 10 ); (3) alternating copolymer (P(ED) 5 ); and (4) a block copolymer (PE 5 D 5 ). Detailed computational analyses of the polymer structure and conformational properties were performed, including the radius of gyration, end-to-end distance, torsional distributions, and site-site and spatial distribution functions. Overall, there is a competition between intramolecular associations between the imidazolium groups and the ether sites in the polymers versus the intermolecular interactions of the polymer imidazolium groups with the surrounding anion molecules. The polymer with only ether linkages (PE 10 ) results in the most intramolecular interactions, leading to significant coiling behavior and chain contraction. These strong interactions reduce chain flexibility, but they also result in much more linear chain configurations and alignment of the imidazolium groups. The polymer structure is strongly affected as the concentration of alkyl groups is increased, and we find that the polymer architecture (alternating versus block copolymer) also has an important influence. Furthermore, these detailed observations are important for understanding the connection between the molecular design of imidazolium polymers and their emergent structural properties, which could lead to unique opportunities for creating polymer composites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1990

Dynamics and control of multipayload platforms - The Middeck Active Control Experiment (MACE)

A flight experiment entitled the Middeck Active Control Experiment (MACE) proposed by the Space Engineering Research Center (SERC) at the Massachusetts Institute of Technology is described. The objective of this program is to investigate and validate the modeling of the dynamics of an actively controlled flexible, articulating, multibody platform free floating in zero gravity. A rationale and experimental approach for the program are presented. The rationale shows that on-orbit testing, coupled with ground testing and a strong analytical program, is necessary in order to fully understand both how flexibility of the platform affects the pointing problem, as well as how gravity perturbs this structural flexibility causing deviations between 1-and 0-gravity behavior. The experimental approach captures the essential physics of multibody platforms, by identifying the appropriate attributes, tests, and performance metrics of the test article, and defines the tests required to successfully validate the analytical framework.

Miller, David W.↗
DOE OSTI2021

Dynamical System Scaling Application to Zircaloy Cladding Thermal Response During Reactivity-Initiated Accident Experiment

New fuel design and development currently requires 20 to 25 years to be qualified for use by the nuclear power industry. The thermal-hydraulics community has taken advantage of scaling theory to design reduced scale experiments that correctly preserve dominant key phenomena while quantifying distorted phenomena. These techniques can be leveraged in the design and analysis of fuel performance experiments to help reduce the timeline associated with fuel design and development. This study uses the Dynamical System Scaling (DSS) method to analyze cladding temperature data from the recent SETH-C experiment in the TREAT facility and accompanying BISON simulations to assess dynamic distortions occurring throughout the fast power excursion transient. The DSS analysis revealed that on the cool down from peak cladding temperature that the fuel radial power profile is the most sensitive modeling parameter with a heterogenous radial peaking factor corresponding to the lowest distortion compared to a uniform energy deposition. For the heat up to peak cladding temperature the heterogeneous radial power profile corresponded to the shortest process action. Finally, for the heat up to peak cladding temperature, the gap conductance model sensitivity was quantified using process action and shows that the default Light Water Reactor gap conductance model corresponded to the longest process action.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1989

In-house experiments in large space structures at the Air Force Wright Aeronautical Laboratories Flight Dynamics Laboratory

The Flight Dynamics Laboratory is committed to an in-house, experimental investigation of several technical areas critical to the dynamic performance of future Air Force large space structures. The advanced beam experiment was successfully completed and provided much experience in the implementation of active control approaches on real hardware. A series of experiments is under way in evaluating ground test methods on the 12 meter trusses with significant passive damping. Ground simulated zero-g response data from the undamped truss will be compared directly with true zero-g flight test data. The performance of several leading active control approaches will be measured and compared on one of the trusses in the presence of significant passive damping. In the future, the PACOSS dynamic test article will be set up as a test bed for the evaluation of system identification and control techniques on a complex, representative structure with high modal density and significant passive damping.

Gordon, Robert W.↗
DOE OSTI2016

Using high-fidelity computational fluid dynamics to help design a wind turbine wake measurement experiment

Here, we describe the process of using large-eddy simulations of wind turbine wake flow to help design a wake measurement campaign. The main goal of the experiment is to measure wakes and wake deflection that result from intentional yaw misalignment under a variety of atmospheric conditions at the Scaled Wind Farm Technology facility operated by Sandia National Laboratories in Lubbock, Texas. Prior simulation studies have shown that wake deflection may be used for wind-plant control that maximizes plant power output. In this study, simulations are performed to characterize wake deflection and general behavior before the experiment is performed to ensure better upfront planning. Beyond characterizing the expected wake behavior, we also use the large-eddy simulation to test a virtual version of the lidar we plan to use to measure the wake and better understand our lidar scan strategy options. This work is an excellent example of a 'simulation-in-the-loop' measurement campaign.

17 WIND ENERGY↗
NASA NTRS1972

Computation of the wind by forced adjustment to the height field.

Experimental study of the problem of the forced adjustment of the wind field to the height field with the Mintz-Arakawa two-level atmospheric general circulation model. In all but one of the experiments, the height field was assumed to be perfectly observed at 6-hr intervals, over a time period of one day or less, and from these height data the vector wind field was computed by forced dynamical adjustment. In one experiment, the temperature alone was prescribed. The winds computed in these experiments were compared with the 'control' winds of the general circulation simulation. The best agreement between the computed and the control winds was obtained when the time-differencing scheme in the governing finite-difference equations of motion had a large rate of damping of high-frequency motions. This damping rate also determined the optimum fraction and frequency of restoration of the height (or temperature) fields. With strong damping, total restoration at every time step gave the most rapid rate of wind error reduction and the smallest asymptotic limit of the wind error.

Mesinger, F.↗
NASA NTRS1992

Slew maneuvers of Spacecraft Control Laboratory Experiment (SCOLE)

This is the final report on the dynamics and control of slew maneuvers of the Spacecraft Control Laboratory Experiment (SCOLE) test facility. The report documents the basic dynamical equation derivations for an arbitrary large angle slew maneuver as well as the basic decentralized slew maneuver control algorithm. The set of dynamical equations incorporate rigid body slew maneuver and three dimensional vibrations of the complete assembly comprising the rigid shuttle, the flexible beam, and the reflector with an offset mass. The analysis also includes kinematic nonlinearities of the entire assembly during the maneuver and the dynamics of the interactions between the rigid shuttle and the flexible appendage. The equations are simplified and evaluated numerically to include the first ten flexible modes to yield a model for designing control systems to perform slew maneuvers. The control problem incorporates the nonlinear dynamical equations and is expressed in terms of a two point boundary value problem.

Kakad, Yogendra P.↗
DOE OSTI2016

Unraveling the Dynamics of Aminopolymer/Silica Composites

Branched poly(ethylenimine) (PEI) encapsulated within mesoporous silica (SBA-15), has proven to be an eective sorbent for developing carbon capture technologies. However, the structure-property correlations which govern their adsorptive properties is not well understood. By combining coarse-grained molecular dynamics simulations and neutron scattering experiments we are able to construct, and validate, a detailed model of the dynamics and morphology of the conned polymer within the mesoporous support. By varying the simulation properties we are able to probe, for the rst time, the direct relationship between the structure of the polymer and the non-monotonic dynamics of the polymer as a function of monomer concentration within an adsorbing cylindrical pore. Overall the simulation results are in good agreement with quasi-elastic neutron scattering (QENS) studies, suggesting an approach that can be a useful guide for understanding how to tune porous polymer composites for enhancing desired dynamical and structural behavior targeting enhanced carbon dioxide adsorption.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Induced polarization restricts the conformational distribution of a light-harvesting molecular triad in the ground state

The light-harvesting molecular triad consisting of carotenoid polyene (C), diaryl-porphyrin (P) and pyrrole-fullerene (C60) is a donor–acceptor molecule capable of absorbing incident light in the visible range. Its ability to convert solar energy to electrical excitation and charge separation energy suggests a great potential in real-world applications. The ensemble of its conformations under ambient conditions varies widely according to its electronic state. In previous work, we applied a non-polarizable model to study the conformational distribution of the molecular triad in the ground and charge separated states. However, due to the lack of polarization, which imparts subtle changes in the charge distribution on atoms, molecular simulations fail to produce accurate average dipole moments. We developed the first polarizable model for a molecular triad to investigate the structural and dynamic properties of a molecular triad in the ground state in an explicit organic solvent, tetrahydrofuran (THF). We performed first-principles electronic structure calculations of the individual components in the triad as well as THF and then fit the partial atomic charges to the electrostatic potential using the i-RESP methodology. We validated these force field parameters by comparing the thermodynamic and dynamic properties obtained from molecular dynamics simulations with those from experiments. We enhanced the sampling of the triad conformations with replica exchange molecular dynamics simulations. We characterized the effects of induced polarization on the structural stability of the triad by analyzing the free energy landscapes constructed with polarizable force fields. Furthermore, by using principal component analysis, we found that the molecular triad conformations adopted a small range of torsional angles with induced polarization. The triad conformation solvated in polar solvent with a polarizable force field qualitatively agrees with that obtained from nuclear magnetic resonance spectroscopy.

Starovoytov, Oleg N.↗
DOE OSTI2026

Titanium alloy response sensitivity to variations in spectral reconstructions of National Ignition Facility xenon line-emission x-ray sources

Thermomechanical shock experiments on the National Ignition Facility (NIF) aim to study high strain rate dynamic material response. In such experiments, the NIF laser is used to generate high fluence x-ray emission sources, which irradiate material samples of interest. Under sufficiently high x-ray energy deposition, thermomechanical impulses are generated in the materials. While it is known that the characteristics of x-ray generated impulses vary as a function of incident x-ray spectra, it remains unclear how spectral assumptions and uncertainties in NIF spectral reconstructions affect our interpretation of impulsive loading. Here, in this paper, we simulate the response of a standard titanium alloy baseline sample to synthetic analytically derived and measured NIF xenon line-emission x-ray sources with a radiation hydrodynamics code. We vary the source spectral characteristics based on different source reconstruction techniques to understand the resulting variation in baseline sample response and compare the simulated response with experimental results. We find that the response is highly sensitive to assumptions made about the spectral contents and that knowledge of spectral uncertainties bounds our understanding of the resulting material response. The results of this effort help to extend our ability to use baseline material samples to extract quantitative properties from x-ray experiments on the NIF.

Alloys↗
NASA NTRS1986

Analysis and simulation of the MAST (COFS-1 flight hardware)

In-house analysis work in support of the Control of Flexible Structures (COFS) program is being performed at the NASA Langley Research Center. The work involves evaluation of the proposed design configuration, controller design as well as actuator dynamic modeling, and MAST/actuator dynamic simulation of excitation and damping. A complete finite element model of the MAST has been developed. This finite element model has been incorporated into an optimization procedure which minimizes total mass while maintaining modal coupling. Results show an increase in the total mass due to additional constraints (namely, the diagonal frequency constraint) imposed on the baseline design. A valid actuator dynamic model is presented and a complete test sequence of the proposed flight experiment is demonstrated. The actuator dynamic model is successfully used for damping and the stroke limitations for first mode excitation are demonstrated. Plans are to incorporate additional design variables and constraints into the optimization procedure (such as actuator location) and explore alternative formulations of the objective function. A different actuator dynamic model to include hardware limitations will be investigated.

Horta, Lucas G.↗
DOE OSTI2019

Rate/Concentration Kinetic Petals: A Transient Method to Examine the Interplay of Surface Reaction Processes

Transient pulse response experiments are used to construct rate/concentration (RC) kinetic dependencies—RC petals—and provide a new method to distinguish the timing and interplay of adsorption, surface reaction, and product formation on complex (industrial) materials. A petal shape arises as the dynamic “reaction-diffusion” experiment forces the concentration and reaction rate to return to zero. In contrast to the typical steady-state “Langmuir-type” RC dependence, RC petals have two branches, which arise as a result of decoupled gas and surface concentrations in the non-steady-state regime. To demonstrate this approach, the characteristics of petal shapes using ammonia decomposition as a probe reaction are presented. Ammonia, hydrogen, and nitrogen transformation rates are compared on three simple materials: Fe, Co, and a bimetallic CoFe preparation when ammonia is pulsed at 550°C in a low-pressure diffusion reactor. All materials demonstrate a two-branch kinetic RC dependence for ammonia adsorption, and rate constants are quantified in the low-coverage regime. We found that H 2 and N 2 product formation was dependent on the concentration of surface intermediates for all materials with one exception: for Co, an additional fast hydrogen generation process was observed; the rate of which coincided with ammonia adsorption. Nitrogen generation was only significant for CoFe and Co and on the CoFe catalyst, a self-inhibition property was observed. A method for estimating the number of active sites based on the RC petals is presented and was applied to the Fe and CoFe samples. The surface coverage and rate of formation/conversion of surface intermediates are interpreted from the examination of shape characteristics of the RC petals for each material.

36 MATERIALS SCIENCE↗
NASA NTRS2008

Strategies of Healthy Adults Walking on a Laterally Oscillating Treadmill

We mounted a treadmill on top of a six degree-of-freedom motion base platform to investigate locomotor responses produced by healthy adults introduced to a dynamic walking surface. The experiment examined self-selected strategies employed by participants when exposed to continuous, sinusoidal lateral motion of the support surface while walking. Torso translation and step width were used to classify responses used to stabilize gait in a novel, dynamic environment. Two response categories emerged. Participants tended to either fix themselves in space (FIS), allowing the treadbelt to move laterally beneath them, or they fixed themselves to the base (FTB), moving laterally as the motion base oscillated. The degree of fixation in both extremes varied across participants. This finding suggests that normal adults have innate and varied preferences for reacquiring gait stability, some depending more heavily on vision (FIS group) and others on proprioception (FTB group). Keywords: Human locomotion, Unstable surface, Treadmill, Adaptation, Stability

Brady, Rachel A.↗
DOE OSTI2016

Precise determination of water exchanges on a mineral surface

Solvent exchanges on solid surfaces and dissolved ions are a fundamental property important for understanding chemical reactions, but the rates of fast exchanges are poorly constrained. In this paper, we probed the diffusional motions of water adsorbed onto nanoparticles of the mineral barite (BaSO 4 ) using quasi-elastic neutron scattering (QENS) and classical molecular dynamics (MD) to reveal the complex dynamics of water exchange along mineral surfaces. QENS data as a function of temperature and momentum transfer (Q) were fit using scattering functions derived from MD trajectories. The simulations reproduce the dynamics measured in the experiments at ambient temperatures, but as temperature is lowered the simulations overestimate slower motions. Decomposition of the MD-computed QENS intensity into contributions from adsorbed and unbound water shows that the majority of the signal arises from adsorbed species, although the dynamics of unbound water cannot be dismissed. The mean residence times of water on each of the four surface sites present on the barite {001} were calculated using MD: at room temperature the low barium site is 194 ps, whereas the high barium site contains two distributions of motions at 84 and 2.5 ps. These contrast to 13 ps residence time on both sulfate sites, with an additional surface diffusion exchange of 66 ps. Surface exchanges are similar to those of the aqueous ions calculated using the same force field: Ba aq 2+ is 208 ps and SO 4aq 2- is 5.8 ps. Finally, this work demonstrates how MD can be a reliable method to deconvolute solvent exchange reactions when quantitatively validated by QENS measurements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Probing the lattice structure of dynamically compressed and released single crystal iron through the alpha to epsilon phase transition

In this work, experiments using broadband Laue x-ray diffraction (XRD) were used to examine the lattice structure of dynamically compressed [100]-oriented single crystal iron samples at the Dynamic Compression Sector at the Advanced Photon Source. These experiments used 1 μm thick iron single crystal samples sandwiched between a polyimide ablator and a polycarbonate window. A 100 J, 10 ns duration laser pulse incident on the polyimide ablator was used to shock compress the iron samples to initial stresses greater than 25 GPa, exceeding the ~13 GPa alpha (body-centered-cubic or bcc structure) to epsilon (hexagonal-close-packed or hcp structure) phase transition stress. XRD measurements were performed at various times relative to the shock wave entering the iron sample: early times, <~150 ps while the initial shock waves propagated through the iron; intermediate times, after the iron equilibrated with the ablator and window reaching a plateau stress state (12 or 17 GPa) lasting several nanoseconds; and late times, during uniaxial strain release. The early time measurements show that in <~150 ps, the high-pressure hcp phase is relaxed with a c/a ratio of 1.61, contrary to previous laser shock experiments where a c/a ratio of 1.7 was inferred. In the plateau stress state and partially released states, XRD measurements showed that the hcp structure retained a c/a ratio of 1.61 with no observable changes in the microstructure. Upon stress release at ~1 GPa/ns release rate, the reverse phase transition (hcp to bcc) to the original single crystal orientation (implying a transformation memory effect) was observed to reach completion somewhere between 13 and 11 GPa, indicating little stress hysteresis under rapid uniaxial strain release. A similar memory effect for the reverse hcp to bcc transformation has been previously observed under hydrostatic compression. However, the bcc/hcp orientation relationships differ somewhat between dynamic and static compression experiments, implying that the transformation pathway under uniaxial dynamic strain differs from the Burgers mechanism.

36 MATERIALS SCIENCE↗