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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 OSTI2021

Collisional broadening of nonlinear resonant wave–particle interactions

A general procedure for understanding plasma behaviour when resonant wave–particle interactions are the sole destabilizing and transport mechanism or only heating and/or current drive source is highlighted without recourse to involved numerical or analytical treatments. These phenomena are characterized by transport that appears to be collisionless even though collisions play a central role in narrow collisional boundary layers. The order of magnitude estimates, which include nonlinear effects, are shown to provide expressions in agreement with the principal results of recent toroidal Alfvén eigenmode (TAE), toroidal magnetic field ripple, and heating and current drive treatments. More importantly, the retention of nonlinearities leads to new estimates of the alpha particle energy diffusivity at saturation for TAE modes, and the ripple threshold at which superbanana plateau evaluations of alpha particle transport are modified by nonlinear radial drift effects. In addition, the estimates indicate when quasilinear descriptions for heating and current drive will begin to fail. The phenomenological procedure demonstrates that in magnetic fusion relevant plasmas, narrow collisional boundary layers must be retained for resonant wave–particle interactions as they enhance the role of collisions, and make stochastic particle motion unlikely to be more important than other nonlinear processes.

Physics↗
DOE OSTI2026

Imaging Three-Dimensional Molecular Structure and Dynamics with Multiparticle Covariance and Cumulant Coulomb Explosion Analysis

Coulomb explosion imaging (CEI) provides a direct means of imaging molecular geometry by correlating fragment ion momenta following the fragmentation of a molecular polycation. Here, we demonstrate the use of three-body covariance and four-body cumulant analysis to extract three-dimensional (3D) structural information from the X-ray-induced Coulomb explosion of tert-butyl iodide (C4H9I). Site-selective ionization at the iodine 4d edge with intense femtosecond soft X-ray pulses from an X-ray free-electron laser (XFEL) enables rapid charge buildup and molecular breakup. By correlating ionic fragments in the molecular frame, we isolate complete dissociation channels and reveal subtle structural changes, such as umbrella-type motion of the branched alkyl chain, during the ionization process. Comparison with point-charge simulations of the Coulomb explosion shows close agreement, validating the approach. Furthermore, these results establish covariance/cumulant mapping as a powerful strategy for imaging complex three-dimensional molecular structures and point the way toward time-resolved CEI using both XFEL and tabletop sources for capturing ultrafast structural dynamics.

Imaging↗
DOE OSTI2022

Review: Induced Seismicity During Geoenergy Development—A Hydromechanical Perspective

The basic triggering mechanism underlying induced seismicity traces back to the mid-1960s that relied on the process of pore-fluid pressure diffusion. The last decade has experienced a renaissance of induced seismicity research and data proliferation. An unprecedent opportunity is presented to us to synthesize the robust growth in knowledge. The objective of this article is to provide a concise review of the triggering mechanisms of induced earthquakes with a focus on hydro-mechanical processes. Four mechanisms are reviewed: pore-fluid pressure diffusion, poroelastic stress, Coulomb static stress transfer, and aseismic slip. For each, an introduction of the concept is presented, followed by case studies. Diving into these mechanisms sheds light on several outstanding questions. For example, why did some earthquakes occur far from fluid injection or after injection stopped? Our review converges on the following conclusions: (a) Pore-fluid pressure diffusion remains a basic mechanism for initiating inducing seismicity in the near-field. (b) Poroelastic stresses and aseismic slip play an important role in inducing seismicity in regions beyond the influence of pore-fluid pressure diffusion. (c) Coulomb static stress transfer from earlier seismicity is shown to be a viable mechanism for increasing stresses on mainshock faults. (d) Multiple mechanisms have operated concurrently or consecutively at most induced seismicity sites. (e) Carbon dioxide injection is succeeding without inducing earthquakes and much can be learned from its success. Future research opportunities exist in deepening the understanding of physical and chemical processes in the nexus of geoenergy development and fluid motion in the Earth’s crust.

58 GEOSCIENCES↗
DOE OSTI2020

The charge reduction rate for multiply charged polymer ions via ion–ion recombination at atmospheric pressure

The charge reduction of multiply charged macromolecular ions via recombination with small ions in the gas phase is commonly employed to modulate the charge on macromolecules prior to mass spectrometric and mobility analyses. We employ a recently developed continuum-Molecular Dynamics (MD) calculation approach to determine the recombination rate coefficient of multiply charged (1 to 7 excess positive charged) polyethylene glycol ions (mass of 4600 Da) with smaller singly charged anions, modeled as NO 2 – ions. The continuum-MD approach accounts explicitly for the influence of the background gas on the recombination process, accounts explicitly for ion translational, vibrational, and rotational motion, and enables recombination rate coefficient calculation in nitrogen near atmospheric pressure, wherein neither low pressure nor high pressure recombination theories are strictly applicable. Continuum-MD simulations yield recombination rate coefficients near 3.9 × 10 –14 m 3 s –1 for singly charged ions, increasing to 3.0 × 10 –11 m 3 s –1 for the +7 ion. Pre-existing collision rate coefficient expressions for rigid ions are found to be within a factor of 2–5 of calculations for all charge states, but their use requires knowledge of an appropriate collision distance, which is not well-defined for flexible polymer ions. Continuum-MD-inferred rate coefficients are incorporated into a model of charge reduction, and the charge state distribution versus anion concentration determined with it is compared to charge reduction measurements made via atmospheric pressure differential mobility analysis. Furthermore, good agreement is observed between simulations and experiments; although results are extremely sensitive to the recombination rate coefficients, experimental results are bound by models utilizing rates within a factor of 2 (0.5–2.0×) of the continuum-MD rates.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Exemption of lattice collapse in Ni–MnO 2 birnessite regulated by the structural water mobility

Lattice collapse and associated mechanical fracture frequently occur in Li-intercalated metal oxide cathodes at the deep charge state upon Li-ion removal, governed by chemical compositions and the resulting electron density of the oxygen atoms. However, similar lattice collapse for metal oxide electrodes in aqueous storage and its mitigation have not been well studied. In this work, we reported the lattice collapse of MnO 2 layered birnessite during the aqueous de-sodiation process at high voltage due to the structural water motion, as evidenced by in situ XRD. Unlike non-aqueous Li-intercalated electrodes, Ni-dopants mitigated the lattice collapse of birnessite at deep charge states. Moreover, density functional theory (DFT) calculations showed that Ni doping induces charge depletion of lattice oxygen due to its higher electronegativity than Mn. This charge reduction, in turn, yields a significant decrease in electrostatic repulsion between the oxygens belonging to lattice and structural water. Classical molecular dynamics simulations based on atomic charges obtained from DFT elucidate that Ni-doping facilitates immobilization of structural water in (Ni)MnO 2 and prevents lattice collapse upon Na-ion removal. (Ni)MnO 2 exempted from lattice collapse shows an improved storage capacity relative to MnO 2 while maintaining similar cycling stability.

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

Molecular mechanisms of assembly and TRIP13-mediated remodeling of the human Shieldin complex

The Shieldin complex, composed of REV7, SHLD1, SHLD2, and SHLD3, protects DNA double-strand breaks (DSBs) to promote nonhomologous end joining. The AAA + ATPase TRIP13 remodels Shieldin to regulate DNA repair pathway choice. Here we report crystal structures of human SHLD3–REV7 binary and fused SHLD2–SHLD3–REV7 ternary complexes, revealing that assembly of Shieldin requires fused SHLD2–SHLD3 induced conformational heterodimerization of open (O-REV7) and closed (C-REV7) forms of REV7. We also report the cryogenic electron microscopy (cryo-EM) structures of the ATPγS-bound fused SHLD2–SHLD3–REV7–TRIP13 complexes, uncovering the principles underlying the TRIP13-mediated disassembly mechanism of the Shieldin complex. We demonstrate that the N terminus of REV7 inserts into the central channel of TRIP13, setting the stage for pulling the unfolded N-terminal peptide of C-REV7 through the central TRIP13 hexameric channel. The primary interface involves contacts between the safety-belt segment of C-REV7 and a conserved and negatively charged loop of TRIP13. This process is mediated by ATP hydrolysis-triggered rotatory motions of the TRIP13 ATPase, thereby resulting in the disassembly of the Shieldin complex.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Understanding Formation of Irradiation-Induced Defects through 4D-STEM, Electron Tomography, and WBDF-STEM

A major challenge in advancing nuclear materials for next-generation fission and proposed fusion reactors is to comprehensively understand the formation of irradiation-induced defects. Here it is essential to correlate the evolution of irradiation-induced defects and the degradation of mechanical properties, as they collectively dictate the material's lifespan and ensure nuclear safety. Scanning transmission electron microscopy (STEM) based techniques have emerged as indispensable tools for irradiation-induced defect characterization, offering high spatial resolution imaging and chemical analysis, such as electron energy loss spectroscopy (EELS) and energy dispersive X-ray spectroscopy (EDXS). These techniques have been effectively used to obtain an atomic-scale view of the defect structure. Recent advances in electron microscopy, particularly in 4D-STEM, offer detailed insight into microstructural evolution by capturing full 2D diffraction patterns at every pixel position. Using high-speed direct electron detectors, this technology generates a four-dimensional dataset, overcoming the limitations of traditional STEM imaging.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Collisional broadening of nonlinear resonant wave-particle interactions

A general procedure for understanding plasma behavior when resonant wave-particle interactions are the sole destabilizing and transport mechanism or only heating and/or current drive source is highlighted without recourse to involved numerical or analytical treatments. These phenomena are characterized by transport that appears to be collisionless even though collisions play a central role in narrow collisional boundary layers. The order of magnitude estimates, which include nonlinear effects, are shown to provide expressions in agreement with the principle results of recent toroidal Alfvén eigenmode (TAE), toroidal magnetic field ripple, and heating and current drive treatments. More importantly, the retention of nonlinearities leads to new estimates of the alpha particle energy diffusivity at saturation for TAE modes, and the ripple threshold at which superbanana plateau evaluations of alpha particle transport are modified by nonlinear radial drift effects. In addition, the estimates indicate when quasilinear descriptions for heating and current drive will begin to fail. The phenomenological procedure demonstrates that in magnetic fusion relevant plasmas narrow collisional boundary layers must be retained for resonant wave-particle interactions as they enhance the role of collisions, and make stochastic particle motion unlikely to be more important than other nonlinear process.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Aging power spectrum of membrane protein transport and other subordinated random walks

Single-particle tracking offers detailed information about the motion of molecules in complex environments such as those encountered in live cells, but the interpretation of experimental data is challenging. One of the most powerful tools in the characterization of random processes is the power spectral density. However, because anomalous diffusion processes in complex systems are usually not stationary, the traditional Wiener-Khinchin theorem for the analysis of power spectral densities is invalid. Here, we employ a recently developed tool named aging Wiener-Khinchin theorem to derive the power spectral density of fractional Brownian motion coexisting with a scale-free continuous time random walk, the two most typical anomalous diffusion processes. Using this analysis, we characterize the motion of voltage-gated sodium channels on the surface of hippocampal neurons. Our results show aging where the power spectral density can either increase or decrease with observation time depending on the specific parameters of both underlying processes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Studying Open Quantum Systems Relevant to Chemistry on a Trapped-Ion Quantum Simulator (Final Technical Report)

This project advances the trapped-ion quantum simulator as a versatile platform for studying open quantum system phenomena. We aim to contribute to the emerging quantum simulation toolkits and enable simulation of nanoscale energy processes. Trapped-ion platforms offer unique capabilities: their vibrational motion can be precisely manipulated, measured, and coherently coupled to auxiliary qubits. The vibrational mode can function both as a highly sensitive quantum sensor and a programmable environment bath. Using this platform, we achieved three major outcomes. First, we demonstrated using the vibrational mode as an ultrasensitive probe for testing fundamental physics, including possible nonlinear quantum mechanics effects. Second, we established that these modes can act as controllable baths in which tunable noise and loss can enhance or modify energy-transfer dynamics, providing the experimental preparation toward studying mechanisms relevant to chemical reactions and light-harvesting systems. Third, by introducing controllable nonlinear gain and loss, we showed theoretically how simulations using trapped ions can model vibrationally-assisted energy transport in a non‐Hermitian quantum system comprising a chromophore dimer weakly coupled to a vibrational mode. Exploring the non‐Hermitian dynamics of the whole system including vibrations, we found that energy transfer accompanied by absorption of phonons from a vibrational mode can be significantly enhanced near an exceptional point. This theoretical work on simulation of energy transfer processes in driven non‐Hermitian quantum systems revealed an interesting novel path to study open quantum systems dynamics under conditions of gain and loss. We then further explored the benefits of controllable gain and loss with an experimental realization of quantum analogs of nonlinear oscillators, namely, the van der Pol oscillator. Here we observed mutual synchronization mediated by collective dissipation between two oscillators. In parallel, we explored related quantum networking protocols using the same trapped-ion platform, developing fast, high-fidelity schemes for distributing entanglement. Together, these achievements show that trapped-ion vibrational modes provide a highly programmable and high-fidelity platform for investigating complex dissipative quantum behavior, while enabling new approaches to remote quantum sensing, energy science, and nonlinear quantum dynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

HERO WEC Belt Test Data

The following submission includes raw and processed data from the 2024 Hydraulic and Electric Reverse Osmosis Wave Energy Converter (HERO WEC) belt tests conducted using NREL's Large Amplitude Motion Platform (LAMP). A description of the motion profiles run during testing can be found in the run log document. Data was collected using NREL's Modular Ocean Data AcQuisition (MODAQ) system in the form of TDMS files. Data was then processed using Python and MATLAB and converted to MATLAB workspace, parquet, and csv file formats. During Data processing, a low pass filter was applied to each array and the arrays were then resampled to common 10Hz timestamps. A MATLAB data viewer script is provided to quickly visualize these data sets. The following arrays are contained in each test data file: - Time: Unix seconds timestamp - Test_Time: Time in seconds since beginning of test - POS_OS_1001: Encoder position in degrees (the encoder is located on the secondary shaft of the spring return and is driven by the winch after a 4.5:1 gear reduction) - LC_ST_1001: Anchor load cell data in lbf - PRESS_OS_2002: Air spring pressure in psi This data set has been developed by the National Renewable Energy Laboratory, operated by Alliance for Sustainable Energy, LLC, for the U.S. Department of Energy (DOE) under Contract No. DE-AC36-08GO28308. Funding provided by the U.S. Department of Energy Office of Energy Efficiency and Renewable Energy Water Power Technologies Office.

16 TIDAL AND WAVE POWER↗
DOE OSTI2023

Diffusion–convection model of runaway electrons due to large magnetohydrodynamic perturbations in post-thermal quench plasmas

Systematic test particle tracing simulations for runaway electrons (REs) are performed for six post-thermal quench equilibria from DIII-D and ITER, where large scale, kink-like n = 1 (n is the toroidal mode number) magnetohydrodynamic (MHD) instabilities are found. The modeled particle guiding center orbits allow extraction of the effective diffusion–convection coefficients of REs in the presence of large three-dimensional (3D) perturbations up to 10% of the equilibrium toroidal field. With a fixed spatial distribution of the field perturbation, the RE transport coefficients along the plasma radial coordinate track reasonably well with the surface-averaged perturbation level. A substantial variation in the value of the transport coefficients—by three orders of magnitude in most cases, however, occurs with varying launching location of REs along the plasma radius. Large 3D perturbations almost always lead to comparable diffusion and convection processes, meaning that diffusion alone is insufficient to describe the particle motion. At lower (but still high) level of perturbation, the RE convection is found to be dominant over diffusion. A similar observation is made when the perturbation is too strong. In the presence of large perturbation, the dependence of the RE transport on the particle energy is sensitive to the spatial distribution of the perturbation. Based on numerically obtained RE transport coefficients, an analytic fitting model is proposed to quantify the particle diffusion and convection processes due to large MHD events in post-thermal quench plasmas. The model is shown to reasonably well reproduce the direct test particle tracing results for the RE loss fraction and can, thus, be useful for incorporating into other kinetic RE codes in order to simulate the RE beam evolution in the presence of large 3D perturbations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Hybrid Curve Fitting For Reducing Motion Commands In Object Construction

Existing slicing software for additive manufacturing typically requires a triangulated mesh as its input. Triangulated meshes are approximate representations of exact CAD models. Despite the loss in dimensional accuracy, triangulated meshes are used because they are computationally easier to cross-section and offset than the exact geometry in CAD format. When a triangulated object is prepared, the resulting machine instructions include only linear motion commands. Numerous modern motion controllers can move in arc and spline motions; however, the absence of slicing software that supports curvature prevents these commands from being leveraged. To address this limitation, this paper presents a method for the hybrid reconstruction of arcs and splines as a post-processing step to traditional slicing. This method can greatly reduce the number of motion commands required to construct an object by printing smooth curved surfaces. This concise representation of tool-pathing allows for more even extrusion and is computed without a major impact on slicing time.

Wade, Charles↗
DOE OSTI2022

Stochastic exciton-scattering theory of optical line shapes: Renormalized many-body contributions

Spectral line shapes provide a window into the local environment coupled to a quantum transition in the condensed phase. In this paper, we build upon a stochastic model to account for non-stationary background processes produced by broad-band pulsed laser stimulation, as distinguished from those for stationary phonon bath. In particular, we consider the contribution of pair-fluctuations arising from the full bosonic many-body Hamiltonian within a mean-field approximation, treating the coupling to the system as a stochastic noise term. Herein, using the Itô transformation, we consider two limiting cases for our model, which lead to a connection between the observed spectral fluctuations and the spectral density of the environment. In the first case, we consider a Brownian environment and show that this produces spectral dynamics that relax to form dressed excitonic states and recover an Anderson–Kubo-like form for the spectral correlations. In the second case, we assume that the spectrum is Anderson–Kubo like and invert to determine the corresponding background. Using the Jensen inequality, we obtain an upper limit for the spectral density for the background. The results presented here provide the technical tools for applying the stochastic model to a broad range of problems.

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

Solvation vs. surface charge transfer: an interfacial chemistry game drives cation motion

Electrolyte structure and ion solvation dynamics determine ionic conductivities, and ion (de)solvation processes dominate interfacial chemistry and electrodeposition barriers. In this work, we elucidate electrolyte effects facilitating or impeding Li + diffusion and deposition, and evaluate structural and energetic changes during the solvation complex pathway from the bulk to the anode surface.

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

Two-dimensional electronic–vibrational sum frequency spectroscopy for interactions of electronic and nuclear motions at interfaces

Significance Electronic–vibrational couplings are pivotal in many photo-induced processes at interfaces and surfaces. Two-dimensional electronic–vibrational sum frequency generation spectroscopy is a unique tool to decipher electronic–vibrational couplings for excited states of molecules at interfaces and surfaces, enabling the correlation of photo-induced electronic–vibrational manifolds with their subsequent time evolution of high-frequency vibrational modes. This technique is especially powerful to monitor ultrafast processes such as charge transfer, energy transfer, proton transfer, and proton-coupled charge transfer at interfaces and surfaces on a real-time basis.

Deng, Gang-Hua↗
DOE OSTI2024

A General Approach to Activate Second‐Scale Room Temperature Photoluminescence in Organic Small Molecules

Organic small molecules that exhibit second‐scale phosphorescence at room temperature are of interest for potential applications in sensing, anticounterfeiting, and bioimaging. However, such materials systems are uncommon—requiring millisecond to second‐scale triplet lifetimes, efficient intersystem crossing, and slow rates of nonradiative recombination. Here, a simple and scalable approach is demonstrated to activate long‐lived phosphorescence in a wide variety of molecules by suspending them in rigid polymer hosts and annealing them above the polymer's glass transition temperature. This process produces submicron aggregates of the chromophore, which suppresses intramolecular motion that leads to nonradiative recombination and minimizes triplet–triplet annihilation that quenches phosphorescence in larger aggregates. In some cases, evidence of excimer‐mediated intersystem crossing that enhances triplet generation in aggregated chromophores is found. In short, this approach circumvents the current design rules for long‐lived phosphors, which will streamline their discovery and development.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Flow and arrest in stressed granular materials

Flowing granular materials often abruptly arrest if not driven by sufficient applied stresses. Such abrupt cessation of motion can be economically expensive in industrial materials handling and processing, and is significantly consequential in intermittent geophysical phenomena such as landslides and earthquakes. Using discrete element simulations, we calculate states of steady flow and arrest for granular materials under the conditions of constant applied pressure and shear stress, which are also most relevant in practice. Here the material can dilate or compact, and flow or arrest, in response to the applied stress. Our simulations highlight that under external stress, the intrinsic response of granular materials is characterized by uniquely-defined steady states of flow or arrest, which are highly sensitive to interparticle friction. While the flowing states can be equivalently characterized by volume fraction, coordination number or internal stress ratio, to characterize the states of shear arrest, one needs to also consider the structural anisotropy in the contact network. Here, we highlight the role of dilation in the flow-arrest transition, and discuss our findings in the context of rheological transitions in granular materials.

36 MATERIALS SCIENCE↗