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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Structure, Dynamics, and Hydrogen Transport in Amorphous Polymers: An Analysis of the Interplay between Free Volume Element Distribution and Local Segmental Dynamics from Molecular Dynamics Simulations

Polymers are attractive membrane materials owing to their mechanical robustness and relatively inexpensive fabrication. An important indicator of membrane performance are free volume elements (FVE): microporous void spaces created by the inefficient packing of bulky groups along the polymer chain. FVEs tend to degrade over time, as polymer chains reorganize irreversibly. While it is widely accepted that polymer flexibility has an impact on membrane transport properties, the molecular nature of this impact is still not well understood. By the establishment of a correlation between local chain dynamics and the distribution of free volume elements (FVEs), penetrant transport can be regulated more efficiently in amorphous polymer membranes. In this work, we implement all-atom molecular dynamics (MD) simulations to explore the relationship between chain dynamics and free volume in three polymers with different levels of backbone flexibility: polymethylpentene (PMP), polystyrene (PS), and HAB-6FDA thermally rearranged polymer (TRP). We construct these polymers at different temperatures and examine how temperature impacts the FVE distribution and segmental mobility. Our analysis shows that chain segments near FVEs have higher mobility compared with the atoms in the bulk; the extent of this difference increases with chain flexibility. Increasing the chain flexibility by increasing the temperature results in a broader FVE distribution. Rigid polymers such as TRP show the most robust FVE distribution and are not significantly affected by the temperature change. To capture penetrant diffusion through the polymer matrix, hydrogen is inserted and the diffusion is measured at different temperatures; hydrogen mobility is influenced by the FVE structure and overall mobility of polymer chains. Lastly, at low temperatures, hydrogen mobility is influenced by void distribution, while at high temperatures, polymer dynamics dictate hydrogen transport.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Deep learning with plasma plume image sequences for anomaly detection and prediction of growth kinetics during pulsed laser deposition

Abstract Materials synthesis platforms that are designed for autonomous experimentation are capable of collecting multimodal diagnostic data that can be utilized for feedback to optimize material properties. Pulsed laser deposition (PLD) is emerging as a viable autonomous synthesis tool, and so the need arises to develop machine learning (ML) techniques that are capable of extracting information from in situ diagnostics. Here, we demonstrate that intensified-CCD image sequences of the plasma plume generated during PLD can be used for anomaly detection and the prediction of thin film growth kinetics. We develop multi-output (2 + 1)D convolutional neural network regression models that extract deep features from plume dynamics that not only correlate with the measured chamber pressure and incident laser energy, but more importantly, predict parameters of an auto-catalytic film growth model derived from in situ laser reflectivity experiments. Our results demonstrate how ML with in situ plume diagnostics data in PLD can be utilized to maintain deposition conditions in an optimal regime. Further, the predictive capabilities of plume dynamics on the kinetics of film growth or other film properties prior to deposition provides a means for rapid pre-screening of growth conditions for the non-expert, which promises to accelerate materials optimization with PLD.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Electronic correlation induced expansion of Fermi pockets in δ-plutonium

Plutonium is a critically important material as the behavior of its 5f electrons stands midway between the metalliclike itinerant character of the light actinides and localized atomic-core-like character of the heavy actinides. The δ phase of plutonium (δ-Pu), whereas still itinerant, has a large coherent Kondo peak and strong electronic correlations coming from its near-localized character. Here, using sophisticated Gutzwiller wave function and dynamical mean-field theory correlated theories, we study the Fermi surface and associated mass renormalizations of δ-Pu together with calculations of the de Haas–van Alphen frequencies. We find a large (~200%) correlation induced volume expansion in both the hole and the electron pockets of the Fermi surface in addition to an intermediate mass enhancement. All of the correlated electron theories predict, approximately, the same hole pocket placement in the Brillouin zone, which is different from that obtained in conventional density-functional band-structure theory, whereas the electron pockets from all theories are in, roughly, the same place.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1977

Differential altimetry for satellite orbit determination

Differential altimetry is concerned with the employment of differenced satellite altimeter measurements at orbit ground trace intersections. The employment of this procedure makes it possible to eliminate two of the major error sources found in direct altimetry. Previous applications have not included the appropriate dynamic constraints required to account for correlations due to satellite orbit motion. A description is given of an investigation in which these correlations are included. The methodology produced is consistent with the dynamic environment. The regional or local limitations of previous approaches are overcome by extending the technique to the global scale. Attention is given to the description of the data type, the geometric topography height, altimeter errors, discretization errors, an approximate orbit determination problem, and a comparison of differenced altimeter measurements for retrograde and prograde orbits.

Hagar, H., Jr.↗
NASA NTRS1982

The distant interplanetary wake of Venus - Plasma observations from Pioneer Venus

Observations by the Pioneer Vernus Orbiter plasma analyzer during passages through the Venus solar wind wake in June 1979 are reported. The spacecraft traveled 8-12 Venus radii behind the planet from the sun, detecting frequent, episodic disappearances of the plasma. The disappearance occurred inside the magnetotail, indicating a tattered, filamentary extension of the solar wind cavity. Positive oxygen ions were observed inside and outside of the magnetotail on some days, and were absent on others. The data indicate that the cavity contracts during high solar wind dynamic pressure, although the presence of 0(+) ions is not correlated well with the solar wind dynamic pressure. The most intense bursts originated from a flux of 10 million ions/sq cm per sec, with an 0(+) kinetic energy estimated to be 100,000-1,000,000 K.

Mihalov, J. D.↗
DOE OSTI2021

Statistical Correlation Between Quantum Entanglement and Spin–Orbit Coupling in Crossed Beam Molecular Dynamics

Non-classical features like interference are already being harnessed to control the output of chemical reactions. However, quantum entanglement which is an equally enigmatic many-body quantum correlation can also be used as a powerful resource yet has eluded explicit attention. In this report, an experimental scheme under the crossed beam molecular dynamical setup, with the F + HD reaction, is proposed aiming to study the possible influence of entanglement within reactant pairs on the angular features of the product distribution. The aforesaid reaction has garnered interest recently, as an unusual horseshoe shape pattern in the product (HF) distribution was observed, which has been attributed to the coupling of spin and orbital degrees of freedom. An experimental scheme is proposed aiming to study the possible influence of entanglement on the necessity for the inclusion of such spin–orbit characteristics, under circumstances wherein the existence of entanglement and spin–orbit interaction is simultaneously detectable. The attainable results are further numerically simulated highlighting specific patterns corresponding to various possibilities. Finally, such studies if extended can provide unforeseen mechanistic insight into analogous reactions, too, from the lens of quantum information.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Manipulating and Probing Ultrafast Atomic and Molecular Dynamics (Final Report)

This program has focused on the exploration and control of dynamics in atoms, small molecules, clusters, and micro- or nano-structures following ultrafast excitation and/or driven by strong oscillating fields. In our principal experiments, gas phase atoms and molecules were exposed to short pulses of electromagnetic radiation with frequencies ranging from THz into the XUV spectral regions, and with durations from picoseconds to attoseconds. The pulses coherently induce and/or probe dynamics in the electronic, vibrational, and rotational degrees of freedom of the targets. The overarching goal of the various projects has been to exploit strong-field processes and/or implement novel ultrafast techniques for manipulating and probing coherent electronic and nuclear motion. Typically, the relevant system evolution occurs over attosecond to picosecond timescales. In doing so, we have gained a more complete picture of correlated multi-particle dynamics in atoms, molecules, and other complex systems and expanded the toolbox of useful techniques for manipulating and probing those dynamics. Grant funds were primarily used to: (i) pay salaries and fringe benefits for the PI and postdocs and stipends, tuition, and health care costs for graduate students; (ii) cover travel expenses for the PI, postdocs, and students to attend and participate in professional meetings, conferences, and workshops; and (iii) purchase research materials, supplies, and equipment required for experiments. The research resulted in the publication of 24 peer reviewed articles (including 1 in Nature Physics, 2 in Nature Communications, 7 in Physical Review Letters, and 12 in Physical Review A), and 4 PhD dissertations. The specific results from different funding periods are summarized separately in the main report.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1979

Experimental measurements of the rotating frequencies and mode shapes of a full scale helicopter rotor in a vacuum and correlations with calculated results

This paper presents results of an experimental program conducted to obtain data which can be used for correlations of rotor blade dynamic analyses. Measurements were made of the rotating frequencies and mode shapes of a representative full-scale, two-bladed helicopter rotor in a vacuum. The blades were cantilevered to the hub. Mode shape data were obtained optically using a system of cameras developed specifically for this purpose. Excitation of the rotor was provided by vertical oscillatory motion of the hub. To compare experimental and analytical results, correlations of some experimental measurements with calculations from an existing blade modes computer program based on a Holzer-Myklestad procedure are presented, and the differences between the results are discussed. The experimental and analytical natural frequencies were generally in good agreement as were the principal components of the modal deflections for the flap and lag modes. The torsion mode shape indicated disagreement between the measured and calculated results in regard to the amount of flap and lag motions present in this mode, while the spanwise variations of the measured and calculated torsional components were in agreement.

Lee, B. L.↗
DOE OSTI2020

Dynamic Topology Reconfiguration of Boltzmann Machines on Quantum Annealers

Boltzmann machines have useful roles in deep learning applications, such as generative data modeling, initializing weights for other types of networks, or extracting efficient representations from high-dimensional data. Most Boltzmann machines use restricted topologies that exclude looping connectivity, as such connectivity creates complex distributions that are difficult to sample. We have used an open-system quantum annealer to sample from complex distributions and implement Boltzmann machines with looping connectivity. Further, we have created policies mapping Boltzmann machine variables to the quantum bits of an annealer. These policies, based on correlation and entropy metrics, dynamically reconfigure the topology of Boltzmann machines during training and improve performance.

Liu, Jeremy (ORCID:0000000172299417)↗
NASA NTRS2024

Observed Correlation Between Local Topography and Passive Neutron Measurements from the Dynamic Albedo of Neutrons (DAN) Instrument on the Mars Science Laboratory (MSL) Rover

The Dynamic Albedo of Neutrons (DAN) instrument on the Mars Science Laboratory Curiosity rover primarily measures neutrons that have undergone interactions with rocks and materials in the rover's local environment. As the rover ascends Aeolis Mons, it may encounter more extreme local topography (e.g., cliffs, gullies, canyons). We present three parts of the rover's traverse in which local topography, expressed as the average local relief relative to the rover, is moderately to strongly correlated with an increase in passive thermal neutron count rates. These increases in count rates are consistent with results from radiation transport models of the instrument's performance near simulated topographic features. Additional DAN measurements in areas of high average local relief (>0.25 m) within 5 m of the instrument could bolster this correlation. DAN's sensitivity to topography in its passive mode could be utilized as a new measurement capability and has implications for the operation of future landed missions carrying neutron spectrometers (e.g., VIPER, MoonRanger, Lunar-VISE).

Steven D Dibb↗
DOE OSTI2024

Atomic-scale oxygen-vacancy engineering in Sub-2 nm thin Al 2 O 3 /MgO memristors

Ultrathin (sub-2 nm) Al 2 O 3 /MgO memristors were recently developed using an in vacuo atomic layer deposition (ALD) process that minimizes unintended defects and prevents undesirable leakage current. These memristors provide a unique platform that allows oxygen vacancies (V O ) to be inserted into the memristor with atomic precision and study how this affects the formation and rupture of conductive filaments (CFs) during memristive switching. Herein, we present a systematic study on three sets of ultrathin Al 2 O 3 /MgO memristors with V O -doping via modular MgO atomic layer insertion into an otherwise pristine insulating Al 2 O 3 atomic layer stack (ALS) using an in vacuo ALD. At a fixed memristor thickness of 17 Al 2 O 3 /MgO atomic layers (~1.9 nm), the properties of the memristors were found to be affected by the number and stacking pattern of the MgO atomic layers in the Al 2 O 3 /MgO ALS. Importantly, the trend of reduced low-state resistance and the increasing appearance of multi-step switches with an increasing number of MgO atomic layers suggests a direct correlation between the dimension and dynamic evolution of the conducting filaments and the V O concentration and distribution. Understanding such a correlation is critical to an atomic-scale control of the switching behavior of ultrathin memristors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2010

Investigating Dynamics of Eccentricity in Turbomachines

A methodology (and hardware and software to implement the methodology) has been developed as a means of investigating coupling between certain rotordynamic and hydrodynamic phenomena in turbomachines. Originally, the methodology was intended for application in an investigation of coupled rotordynamic and hydrodynamic effects postulated to have caused high synchronous vibration in the space shuttle s high-pressure oxygen turbopump (HPOTP). The methodology can also be applied in investigating (for the purpose of developing means of suppressing) undesired hydrodynamic rotor/stator interactions in turbomachines in general. The methodology and the types of phenomena that can be investigated by use of the methodology are best summarized by citing the original application as an example. In that application, in consideration of the high synchronous vibration in the space-shuttle main engine (SSME) HPOTP, it was determined to be necessary to perform tests to investigate the influence of inducer eccentricity and/or synchronous whirl motion on inducer hydrodynamic forces under prescribed flow and cavitation conditions. It was believed that manufacturing tolerances of the turbopump resulted in some induced runout of the pump rotor. Such runout, if oriented with an inducer blade, would cause that blade to run with tip clearance smaller than the tip clearances of the other inducer blades. It was hypothesized that the resulting hydraulic asymmetry, coupled with alternating blade cavitation, could give rise to the observed high synchronous vibration. In tests performed to investigate this hypothesis, prescribed rotor whirl motions have been imposed on a 1/3-scale water-rig version of the SSME LPOTP inducer (which is also a 4-biased inducer having similar cavitation dynamics as the HPOTP) in a magnetic-bearing test facility. The particular magnetic-bearing test facility, through active vibration control, affords a capability to impose, on the rotor, whirl orbits having shapes and whirl rates prescribed by the user, and to simultaneously measure the resulting hydrodynamic forces generated by the impeller. Active control also made it possible to modulate the inducer-blade running tip clearance and consequently effect alternating blade cavitation. The measured hydraulic forces have been compared and correlated with shroud dynamic-pressure measurements.

Baun, Daniel↗
DOE OSTI2020

Minimal Experimental Bias on the Hydrogen Bond Greatly Improves Ab Initio Molecular Dynamics Simulations of Water

Experiment Directed Simulations (EDS) is a method within a class of techniques seeking to improve molecular simulations by minimally biasing the system Hamiltonian to reproduce certain experimental observables. In a previous application of EDS to ab initio molecular dynamics (AIMD) simulation based on electronic density functional theory (DFT), the AIMD simulations of water were biased to reproduce its experimentally derived solvation structure. In particular, by solely biasing the O-O pair correlation functions, other structural and dynamical properties that were not biased were improved. In this work, the hypothesis is tested that directly biasing the OH pair correlation (and hence the H-O∙∙∙H hydrogen bonding), will provide an even better improvement of DFT-based water properties in AIMD simulations. The logic behind this hypothesis is that for most electronic DFT descriptions of water the hydrogen bonding is known to be deficient due to anomalous charge transfer and over polarization in the DFT. Using recent advances to the EDS learning algorithm, we thus train a minimal bias on AIMD water that reproduces the O-H radial distribution function derived from the highly accurate MB-pol model of water. Finally, it is then confirmed that biasing the O-H pair correlation alone can lead to improved AIMD water properties, with structural and dynamical properties in even closer to experiment than the previous EDS-AIMD model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Bipartite mutual information in classical many-body dynamics

Information theoretic measures have helped to sharpen our understanding of many-body quantum states. As perhaps the most well-known example, the entanglement entropy (or more generally, the bipartite mutual information) has become a powerful tool for characterizing the dynamical growth of quantum correlations. By contrast, although computable, the bipartite mutual information (MI) is almost never explored in classical many particle systems; this owes in part to the fact that computing the MI requires keeping track of the evolution of the full probability distribution, a feat which is rarely done (or thought to be needed) in classical many-body simulations. Here, we utilize the MI to analyze the spreading of information in 1D elementary cellular automata (CA). Broadly speaking, we find that the behavior of the MI in these dynamical systems exhibits a few different types of scaling that roughly correspond to known CA universality classes. Of particular note is that we observe a set of automata for which the MI converges parametrically slowly to its thermodynamic value. We develop a microscopic understanding of this behavior by analyzing a two-species model of annihilating particles moving in opposite directions. Furthermore, our work suggests the possibility that information theoretic tools such as the MI might enable a more fine-grained characterization of classical many-body states and dynamics.

Cellular automata↗
DOE OSTI2024

A Review of Modeling Approaches for Predicting Frost Growth and Defrosting on Tube-Fin Heat Exchangers: Preprint

Frost formation and growth on the evaporator surface is a common process that deteriorates the air-refrigerant heat transfer and restricts airflow. This degrades the performance of the vapor compression system by increasing temperature lift and air-side pressure drop. To accurately predict these effects during coil frosting, as well as the energy use and duration of the defrost process, there is a need to estimate the heat and mass transfer, momentum transport, and solid-liquid and liquid-vapor phase change. Therefore, in the past few decades, continuous effort has been made to model frosting and defrosting processes using approaches ranging from empirical correlations to computational fluid dynamic models. To provide a clearer overview for researchers, engineers, and manufacturers in this field, this paper provides a comprehensive literature review for frosting and defrosting models. The paper begins with theoretical background of frost formation and defrost processes, and then reviews the common modeling approaches in literature and their underlying assumptions when trying to account for various physical phenomenon. Based on the literature review, the most critical modeling effort for frost formation is the determination of frost densification rate and frost growth rate. Various methods to predict these two parameters are reviewed. Empirical correlations commonly used for frost density and thermal conductivity are presented and compared. For the defrost process, various multi-stage models have been proposed with different assumptions. Some assume the presence of air gap between the tube wall and the frost, while others consider the melted frost flow due to gravity. We also review physics-based and empirical approaches to integrate defrost models into heat pump models. We conclude by identifying research gaps and providing recommendations.

defrost↗
NASA NTRS1979

A model of the variability of the Venus ionopause altitude

A model for the variability of the Venus ionopause as a function of solar wind dynamic pressure and EUV flux during quiescent solar wind conditions is presented. The radio occultation measurements of the Venus ionopause from Mariner 5, 10 and Venera 9, 10 spacecraft, as well as recent in situ Pioneer Venus measurements are interpreted in terms of this model. An ionospheric model consistent with observations in the 400-1000 km region is predominantly O(+) with densities of about 10,000/cu cm and (T sub e + T sub i) approximately equal to 4500-6500 K. For ionopause measurements below 400 km the ionosphere appears severely compressed and density and temperature profiles cannot be simply described, although a strong correlation with solar wind dynamic pressure is observed. Possible effects of IMF direction switching on the dynamics and structure of the ionosphere are also considered and compared with available ionopause data.

Wolff, R. S.↗
NASA NTRS2003

Comparison of Methods for Determining Boundary Layer Edge Conditions for Transition Correlations

Data previously obtained for the X-33 in the NASA Langley Research Center 20-Inch Mach 6 Air Tunnel have been reanalyzed to compare methods for determining boundary layer edge conditions for use in transition correlations. The experimental results were previously obtained utilizing the phosphor thermography technique to monitor the status of the boundary layer downstream of discrete roughness elements via global heat transfer images of the X-33 windward surface. A boundary layer transition correlation was previously developed for this data set using boundary layer edge conditions calculated using an inviscid/integral boundary layer approach. An algorithm was written in the present study to extract boundary layer edge quantities from higher fidelity viscous computational fluid dynamic solutions to develop transition correlations that account for viscous effects on vehicles of arbitrary complexity. The boundary layer transition correlation developed for the X-33 from the viscous solutions are compared to the previous boundary layer transition correlations. It is shown that the boundary layer edge conditions calculated using an inviscid/integral boundary layer approach are significantly different than those extracted from viscous computational fluid dynamic solutions. The present results demonstrate the differences obtained in correlating transition data using different computational methods.

Liechty, Derek S.↗