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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Electrical control of spin relaxation anisotropy during drift transport in a two-dimensional electron gas

Spin relaxation was studied in a two-dimensional electron gas confined in a wide GaAs quantum well. Recently, the control of the spin relaxation anisotropy by diffusive motion was first shown in D. Iizasa et al., arXiv:2006.08253. Here, we demonstrate electrical control by drift transport in a system with two subbands occupied. The combined effect of in-plane and gate voltages was investigated using time-resolved Kerr rotation. Furthermore, the measured relaxation time presents strong anisotropy with respect to the transport direction. For an in-plane accelerating electric field along [110], the lifetime was strongly suppressed irrespective of the applied gate voltage. Remarkably, for transport along [$1\bara{1}0$], the data shows spin lifetime that was gate dependent and longer than in the [110] direction regardless of the in-plane voltage. In agreement, independent results of anisotropic spin precession frequencies are also presented. Nevertheless, the long spin lifetime, strong anisotropy and drift response seen in the data are beyond the existing models for spin drift and diffusion.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Spin-stabilized orbital rocket guidance

Technologies for guidance of a spin-stabilized orbital rocket are described herein. The spin-stabilized rocket includes a guidance controller. The guidance controller computes parameters of a burn of a second-stage engine of the rocket to reach a desired nominal orbit subsequent to burnout of the first stage of the rocket. The guidance controller computes the burn parameters of the second-stage engine based upon one or more desired orbit parameters and a current position and velocity of the rocket. The computation of the burn parameters is based upon a simulated point-mass model of the motion of the rocket. The guidance controller then controls the rocket to initiate a second-stage burn having the computed burn parameters.

Gilkey, Jeffrey C.↗
DOE OSTI2024

Adaptive control of wave energy converters

A wave energy capture system deployed in water converts mechanical motion induced by waves in the water to electrical energy. A controller of the wave energy capture system receives input regarding real-time wave conditions in a vicinity of the wave energy capture system. The controller applies a control model to the received input to select a value of a control parameter for the wave energy capture system, where the control model includes a model that has been trained using machine learning to take wave condition data as input and to output control parameter values selected based on the wave condition data in order to increase an amount of energy captured by the wave energy capture system. The controller implements the selected value of the control parameter on the wave energy capture system.

Orona, Alexander J.↗
DOE OSTI2024

Rotation in attosecond vibronic coherence spectroscopy for molecules

Abstract Excitation or ionization of a molecule by ultrafast laser pulses can create a superposition of electronic states, whose dynamics is influenced by the interplay of electronic coherence and nuclear motion, resulting in charge migration and possibly charge transfer. Probing the vibronic coherence is therefore vital to monitoring electronic dynamics and controlling chemical reactivity, as recently demonstrated in molecules via attosecond transient absorption spectroscopy (ATAS). However, theories supporting the interpretation of ATAS experiments neglect the effects of molecular rotation, often leading to inaccurate interpretation of experimental data. Here, we develop a comprehensive theory for ATAS of molecules encompassing the entire pump-probe process. Applying the theory to N 2 , we demonstrate that the emergence of coherent signals critically depends on the consideration of molecular rotation. This work contributes to close the gap between theory and ATAS experiments, paving the way for monitoring electronic motion and controlling chemical reactivity in diverse molecular systems.

Physics↗
DOE OSTI2024

A chemo-mechanical model for describing sorption hysteresis in a glassy polyurethane

Abstract Hysteretic sorption and desorption of water is observed from 0 to 95% relative humidity and 298–333 K on a glassy polyurethane foam. It is postulated that sorption-induced swelling of the glassy polyurethane increases the concentration of accessible hydrogen-bonding adsorption sites for water. The accessibility of sites is kinetically controlled due to the restricted thermal motions of chains in the glassy polymer, causing a difference in accessible site concentrations during sorption and desorption. This discrepancy leads to hysteresis in the sorbed concentrations of water. A coupled chemo-mechanical model relating volumetric strain, adsorption site concentration, and sorbed water concentration is employed to describe water sorption hysteresis in the glassy polyurethane. This model not only describes the final mass uptake for each relative humidity step, but also captures the dynamics of water uptake, which exhibit diffusion and relaxation rate-controlled regimes.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Energy landscapes from cryo-EM snapshots: a benchmarking study

Abstract Biomolecules undergo continuous conformational motions, a subset of which are functionally relevant. Understanding, and ultimately controlling biomolecular function are predicated on the ability to map continuous conformational motions, and identify the functionally relevant conformational trajectories. For equilibrium and near-equilibrium processes, function proceeds along minimum-energy pathways on one or more energy landscapes, because higher-energy conformations are only weakly occupied. With the growing interest in identifying functional trajectories, the need for reliable mapping of energy landscapes has become paramount. In response, various data-analytical tools for determining structural variability are emerging. A key question concerns the veracity with which each data-analytical tool can extract functionally relevant conformational trajectories from a collection of single-particle cryo-EM snapshots. Using synthetic data as an independently known ground truth, we benchmark the ability of four leading algorithms to determine biomolecular energy landscapes and identify the functionally relevant conformational paths on these landscapes. Such benchmarking is essential for systematic progress toward atomic-level movies of continuous biomolecular function.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Determination of Vibrational Motions Driving Photoinduced Electron Transfer Reactions in Molecular Crystals and Organic Thin Films

The objective of this research is to develop an understanding of how nuclear motions can be used to drive and control photo-induced charge transfer and singlet fission reactions in molecular crystals and thin films. By following the structural evolution of reacting molecules and nanostructures on the timescale of their nuclear motion, we will determine what interplay of nuclear coordinates is most efficient in driving electron transfers, a necessary first step in most photovoltaic and photocatalytic processes. We will identify which nuclear coordinates effectively promote desirable electron transfer processes, or ineffectively dissipate photon energy into unwanted thermal energy, thus guiding the design and implementation of molecular systems tailored for high efficiency processes. Specifically, we aim to identify which nuclear coordinates are responsible for driving electron transfer and singlet fission reactions at different points along the reaction coordinate, particularly in regimes which deviate from Marcus theory predictions. We will do so by investigating systems with electron transfer and singlet fission occurring from non-thermalized states due to strong donor-acceptor electronic coupling. First, we will prove that specific vibrational modes are responsible for charge transfer processes in molecular crystals. Secondly, we will investigate how vibrational coherences and specific nuclear motions can be used to drive high yield singlet fission processes. Finally, we will determine how complex film morphology affects long-range charge transport, a key limiting factor in our ability to make gains in efficiency.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Persistent Protein Motions in a Rugged Energy Landscape Revealed by Normal Mode Ensemble Analysis

Proteins are allosteric machines that couple motions at distinct, often distant, sites to control biological function. Low-frequency structural vibrations are a mechanism of this long-distance connection and are often used computationally to predict correlations, but experimentally identifying the vibrations associated with specific motions has proved challenging. Spectroscopy is an ideal tool to explore these excitations, but measurements have been largely unable to identify important frequency bands. The result is at odds with some previous calculations and raises the question what methods could successfully characterize protein structural vibrations. Here we show the lack of spectral structure arises in part from the variations in protein structure as the protein samples the energy landscape. However, by averaging over the energy landscape as sampled using an aggregate 18.5 μs of all-atom molecular dynamics simulation of hen egg white lysozyme and normal-mode analyses, we find vibrations with large overlap with functional displacements are surprisingly concentrated in narrow frequency bands. These bands are not apparent in either the ensemble averaged vibrational density of states or isotropic absorption. However, in the case of the ensemble averaged anisotropic absorption, there is persistent spectral structure and overlap between this structure and the functional displacement frequency bands. We systematically lay out heuristics for calculating the spectra robustly, including the need for statistical sampling of the protein and inclusion of adequate water in the spectral calculation. The results show the congested spectrum of these complex molecules obscures important frequency bands associated with function and reveal a method to overcome this congestion by combining structurally sensitive spectroscopy with robust normal mode ensemble analysis.

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

The g-code file

The slicing process for additive manufacturing (AM) involves many steps, including slicing the object to be printed and fitting toolpaths to each resulting layer. The toolpaths define the trajectories that the machine must follow during printing to construct the object. Once the slicing is complete and all toolpaths have been found and properly planned, this data must be transferred to the 3D printer in a way the printer can use to construct the object. This is achieved by exporting a file, usually a g-code file, from the slicing software. The g-code file is a text-based file that contains instructions for the machine, controlling the system and defining the motions for each toolpath. The file, which often contains thousands of lines of code, is mostly composed of numbers that command positions for axis motions. This chapter will outline the contents of a g-code file, discuss various commands and their implementation, then provide example codes and files for object construction.

Roschli, Alex↗
DOE OSTI2020

Annual Performance of the Second-Generation Variable-Geometry Oscillating Surge Wave Energy Converter

Recent studies in wave energy have highlighted the need for a structured innovation approach in wave energy converter (WEC) design because cost-of-energy estimates have remained high. One specific innovation being investigated by the National Renewable Energy Laboratory is WEC geometry control, which uses control surfaces in combination with an oscillating surge WEC (OSWEC) to increase device availability and power generation while limiting structural costs. This study performs the first analysis of annual performance for a novel OSWEC with geometry control to understand how the geometry control affects availability, annual power generation, and structural loadings like the power-take-off (PTO) torque or surge foundation force. Device hydrodynamic coefficients are calculated using linear potential theory for six geometry configurations. A nonideal PTO system is assumed and quadratic viscous damping losses are considered. Annual performance is evaluated and compared for three U.S. wave energy sites. The WEC geometry and PTO system are controlled on a sea-state basis to optimize for power capture while remaining under limits set on motion amplitude and structural loads. Results indicate that geometry control can increase availability up to 25 days in an average year depending on design limits, increase average power generation, and significantly reduce peak structural loads.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2022

Comptonization by reconnection plasmoids in black hole coronae II: Electron-ion plasma

ABSTRACT We perform 2D particle-in-cell simulations of magnetic reconnection in electron-ion plasmas subject to strong Compton cooling and calculate the X-ray spectra produced by this process. The simulations are performed for trans-relativistic reconnection with magnetization 1 ≤ σ ≤ 3 (defined as the ratio of magnetic tension to plasma rest-mass energy density), which is expected in the coronae of accretion discs around black holes. We find that magnetic dissipation proceeds with inefficient energy exchange between the heated ions and the Compton-cooled electrons. As a result, most electrons are kept at a low temperature in Compton equilibrium with radiation, and so thermal Comptonization cannot reach photon energies $\sim 100\,$ keV observed from accreting black holes. Nevertheless, magnetic reconnection efficiently generates $\sim 100\,$ keV photons because of mildly relativistic bulk motions of the plasmoid chain formed in the reconnection layer. Comptonization by the plasmoid motions dominates the radiative output and controls the peak of the radiation spectrum Epk. We find Epk ∼ 40 keV for σ = 1 and Epk ∼ 100 keV for σ = 3. In addition to the X-ray peak around 100 keV, the simulations show a non-thermal MeV tail emitted by a non-thermal electron population generated near X-points of the reconnection layer. The results are consistent with the typical hard state of accreting black holes. In particular, we find that the spectrum of Cygnus X-1 is well explained by electron-ion reconnection with σ ∼ 3.

Astronomy & Astrophysics↗
DOE OSTI2023

Hooks versus Pedicle Screws at the Upper Instrumented Level: An In Vitro Biomechanical Comparison

Study Design. Controlled laboratory study Objective. To compare motions at the upper instrumented vertebra (UIV) and supra-adjacent level (UIV+1) between two fixation techniques in thoracic posterior spinal fusion (PSF) constructs. We hypothesized there would be greater motion at UIV+1 after cyclic loading across all constructs and bilateral pedicle screws (BPS) with posterior ligamentous compromise would demonstrate the greatest UIV+1 range of motion (ROM). Summary of Background Data. Proximal junctional kyphosis (PJK) is a well-recognized complication following long thoraco-lumbar PSF, however its mechanism is poorly understood. Methods. Twenty-seven thoracic functional spine units (FSU) were randomly divided into three UIV fixation groups (n=9): (1) BPS, (2) bilateral transverse process hooks (TPH), and (3) BPS with compromise of the posterior elements between UIV and UIV+1 (BPS-C). Specimens were tested on a servohydraulic materials testing system in native state, following instrumentation, and after cyclic loading. FSUs were loaded in flexion-extension (FE), lateral bending (LB), and axial rotation (AR). Results. After cyclic testing, the TPH group had a mean 29.4% increase in FE ROM at UIV+1 versus 76.6% in the BPS group ( P <0.05). The BPS-C group showed an increased FE of 49.9% and 62.19% with sectioning of the facet joints and interspinous ligament respectively prior to cyclic testing. Conclusion. Bilateral pedicle screws at the UIV led to greater motion at UIV+1 compared to bilateral TPH after cyclic loading. This is likely due to the increased rigidity of BPS compared to TPH leading to a “softer” transition between the TPH construct and native anatomy at the supra-adjacent level. Facet capsule compromise led to a 49.9% increase in UIV+1 motion, underscoring the importance of preserving the posterior ligamentous complex. Clinical studies that account for fusion rates are warranted to determine if constructs with a “soft transition” result in less PJK in vivo.

Neurosciences & Neurology↗
DOE OSTI2024

Mechanical Detection of Nuclear Decays

We report the detection of individual nuclear alpha decays through the mechanical recoil of the entire micron-sized particle in which the decaying nuclei are embedded. Momentum conservation ensures that such measurements are sensitive to any particles emitted in the decay, including neutral particles that may otherwise evade detection with existing techniques. Detection of the minuscule recoil of an object more than 10^12 times more massive than the emitted particles is made possible by recently developed techniques in levitated optomechanics, which enable high-precision optical control and measurement of the mechanical motion of optically trapped particles. Observation of a change in the net charge of the particle coincident with the recoil allows decays to be identified with background levels at the micro-Becquerel level. Here, the techniques developed here may find use in fields ranging from nuclear forensics to dark matter and neutrino physics.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Changes in an enzyme ensemble during catalysis observed by high-resolution XFEL crystallography

Enzymes populate ensembles of structures necessary for catalysis that are difficult to experimentally characterize. We use time-resolved mix-and-inject serial crystallography at an x-ray free electron laser to observe catalysis in a designed mutant isocyanide hydratase (ICH) enzyme that enhances sampling of important minor conformations. The active site exists in a mixture of conformations, and formation of the thioimidate intermediate selects for catalytically competent substates. The influence of cysteine ionization on the ICH ensemble is validated by determining structures of the enzyme at multiple pH values. Large molecular dynamics simulations in crystallo and time-resolved electron density maps show that Asp 17 ionizes during catalysis and causes conformational changes that propagate across the dimer, permitting water to enter the active site for intermediate hydrolysis. ICH exhibits a tight coupling between ionization of active site residues and catalysis-activated protein motions, exemplifying a mechanism of electrostatic control of enzyme dynamics.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Measurements of the ionization efficiency of protons in methane

The amount of energy released by a nuclear recoil ionizing the atoms of the active volume of detection appears “quenched” compared to an electron of the same kinetic energy. This different behavior in ionization between electrons and nuclei is described by the Ionization Quenching Factor (IQF) and it plays a crucial role in direct dark matter searches. For low kinetic energies (below 50 keV ), IQF measurements deviate significantly from common models used for theoretical predictions and simulations. We report measurements of the IQF for proton, an appropriate target for searches of Dark Matter candidates with a mass of approximately 1 GeV , with kinetic energies in between 2 keV and 13 keV in 100 mbar of methane. We used the Comimac facility in order to produce the motion of nuclei and electrons of controlled kinetic energy in the active volume, and a NEWS-G SPC to measure the deposited energy. The Comimac electrons are used as a reference to calibrate the detector with 7 energy points. A detailed study of systematic effects led to the final results well fitted by IQF (E K )=E$^α_K$ / (β+E$^α_K$) with α=0.70±0.08 and β=1.32±0.17 . In agreement with some previous works in other gas mixtures, we measured less ionization energy than predicted from SRIM simulations, the difference reaching 33% at 2 keV .

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Optimal Zeno Dragging for Quantum Control: A Shortcut to Zeno with Action-Based Scheduling Optimization

The quantum Zeno effect asserts that quantum measurements inhibit simultaneous unitary dynamics when the “collapse” events are sufficiently strong and frequent. This applies in the limit of strong continuous measurement or dissipation. It is possible to implement a dissipative control that is known as “Zeno dragging” by dynamically varying the monitored observable, and hence also the eigenstates, which are attractors under Zeno dynamics. This is similar to adiabatic processes, in that the Zeno-dragging fidelity is highest when the rate of eigenstate change is slow compared to the measurement rate. We demonstrate here two theoretical methods for using such dynamics to achieve control of quantum systems. The first, which we shall refer to as “shortcut to Zeno,” is analogous to the shortcuts to adiabaticity (counterdiabatic driving) that are frequently used to accelerate unitary adiabatic evolution. In the second approach, we apply the Chantasri-Dressel-Jordan stochastic action [PRA 88, 042110 (2013)], and demonstrate that the extremal-probability readout paths derived from this are well suited to setting up a Pontryagin-style optimization of the Zeno-dragging schedule. A fundamental contribution of the latter approach is to show that an action suitable for measurement-driven control optimization can be derived quite generally from statistical arguments. Implementing these methods on the Zeno dragging of a qubit, we find that both approaches yield the same solution, namely, that the optimal control is a unitary that matches the motion of the Zeno-monitored eigenstate. We then show that such a solution can be more robust than a unitary-only operation and we comment on solvable generalizations of our qubit example embedded in larger systems. These methods open up new pathways toward systematically developing dynamic control of Zeno subspaces to realize dissipatively stabilized quantum operations. Published by the American Physical Society 2024

Physics↗
DOE OSTI2022

Temperature Dependence of Structural Relaxation in Glass-Forming Liquids and Polymers

Understanding the microscopic mechanism of the transition of glass remains one of the most challenging topics in Condensed Matter Physics. What controls the sharp slowing down of molecular motion upon approaching the glass transition temperature T g , whether there is an underlying thermodynamic transition at some finite temperature below T g , what the role of cooperativity and heterogeneity are, and many other questions continue to be topics of active discussions. This review focuses on the mechanisms that control the steepness of the temperature dependence of structural relaxation (fragility) in glass-forming liquids. We present a brief overview of the basic theoretical models and their experimental tests, analyzing their predictions for fragility and emphasizing the successes and failures of the models. Special attention is focused on the connection of fast dynamics on picosecond time scales to the behavior of structural relaxation on much longer time scales. A separate section discusses the specific case of polymeric glass-forming liquids, which usually have extremely high fragility. We emphasize the apparent difference between the glass transitions in polymers and small molecules. We also discuss the possible role of quantum effects in the glass transition of light molecules and highlight the recent discovery of the unusually low fragility of water. At the end, we formulate the major challenges and questions remaining in this field.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗