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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 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Energy-recovery linacs for energy-efficient particle acceleration

Energy Recovery Linacs (ERLs) are inherently energy-efficient because the RF power needed for acceleration is recovered during deceleration. Energy recovery enables extremely high-power beams which are not economically or ecologically possible using a simple Linac. The fundamental technology is not new but has taken on an increased importance in recent years. Here in this Review, I describe the positive aspects of the technology, the areas that are under active study to improve the overall efficiency, and areas that still need further R&D. The need for validation of the entire system will be explained and the active proposals described.

43 PARTICLE ACCELERATORS↗
DOE OSTI2016

Supersonic Dislocation Bursts in Silicon

Dislocations are the primary agents of permanent deformation in crystalline solids. Since the theoretical prediction of supersonic dislocations over half a century ago, there is a dearth of experimental evidence supporting their existence. Here we use non-equilibrium molecular dynamics simulations of shocked silicon to reveal transient supersonic partial dislocation motion at approximately 15 km/s, faster than any previous in-silico observation. Homogeneous dislocation nucleation occurs near the shock front and supersonic dislocation motion lasts just fractions of picoseconds before the dislocations catch the shock front and decelerate back to the elastic wave speed. Applying a modified analytical equation for dislocation evolution we successfully predict a dislocation density of 1.5 x 10(12) cm(-2) within the shocked volume, in agreement with the present simulations and realistic in regards to prior and on-going recovery experiments in silicon.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Conformational flexibility related to enzyme activity: evidence for a dynamic active-site gatekeeper function of Tyr 215 in Aerococcus viridans lactate oxidase

L-Lactate oxidase (LOX) belongs to a large family of flavoenzymes that catalyze oxidation of α-hydroxy acids. How in these enzymes the protein structure controls reactivity presents an important but elusive problem. LOX contains a prominent tyrosine in the substrate binding pocket (Tyr 215 in Aerococcus viridans LOX) hat is partially responsible for securing a flexible loop which sequesters the active site. To characterize the role of Tyr 215 , effects of substitutions of the tyrosine (Y215F, Y215H) were analyzed kinetically, crystallographically and by molecular dynamics simulations. Enzyme variants showed slowed flavin reduction and oxidation by up to 33-fold. Pyruvate release was also decelerated and in Y215F, it was the slowest step overall. A 2.6-Å crystal structure of Y215F in complex with pyruvate shows the hydrogen bond between the phenolic hydroxyl and the keto oxygen in pyruvate is replaced with a potentially stronger hydrophobic interaction between the phenylalanine and the methyl group of pyruvate. Residues 200 through 215 or 216 appear to be disordered in two of the eight monomers in the asymmetric unit suggesting that they function as a lid controlling substrate entry and product exit from the active site. Substitutions of Tyr 215 can thus lead to a kinetic bottleneck in product release.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Evaluation of Cation Migration in Lanthanum Strontium Cobalt Ferrite Solid Oxide Fuel Cell Cathodes via In-Operando X-ray Diffraction

Anode-supported SOFC button cells with LSCF-6428 cathodes were operated at various temperatures under constant current conditions for hundreds of hours in dry or humid (~3% water) cathode air while continuously collecting 1 hour XRD scans throughout the test duration. Additionally, one cell in dry air was held at OCV, and 12% CO2 was added to the humid air for another cell. Long cumulative XRD count times allowed minor phases in concentrations of less than 0.1 wt% to be identified. In humid air, cell performance increased during the first couple of hundred hours. XRD measured a gradual shift of Fe-rich Fe,Co spinel peaks to lower angles while post-mortem SEM discovered nano-nodules on the LSCF surfaces. When 12% CO2 was added to humid air, performance degradation was observed after the initial conditioning response, unlike in tests without CO2, which were stable after conditioning. XRD also measured a shift in the peaks of the major LSCF phase in the test with CO2 indicative of some degree of gradual decomposition. Cells tested at constant current in dry air exhibited fast initial degradation that decelerated over time, while the cell held at OCV maintained a stable voltage. XRD of the cathodes held at OCV at 750 °C and operated at constant current at 700 °C in dry air measured a slower shift of the Fe-rich spinel peaks to lower angles than was seen in tests in humid air, along with a shift in the peaks of a Co-rich Fe,Co spinel to higher angles. Post-mortem SEM of cells exposed to dry air discovered smaller nano-nodules on the LSCF surfaces than had been present in cells tested in humid air. Cells tested at constant current in dry air at 750 °C and 800 °C did not exhibit any gradual changes in the XRD patterns nor were nano-nodules discovered.

Hardy, John S.↗
DOE OSTI2022

Development and application of ReaxFF methodology for understanding the chemical dynamics of metal carbonates in aqueous solutions

A new ReaxFF reactive force field has been developed for metal carbonate systems including Na + , Ca 2+ , and Mg 2+ cations and the CO 3 2– anion. This force field is fully transferable with previous ReaxFF water and water/electrolyte descriptions. The Me–O–C (Me = metal) three-body valence angle parameters and Me–C non-reactive parameters of the force field have been optimized against quantum mechanical calculations including equations of state, heats of formation, heats of reaction, angle distortions and vibrational frequencies. The new metal carbonate force field has been validated using molecular dynamics simulations to study the solvation and reactivity of metal and carbonate ions in water at 300 K and 700 K. The coordination radius and self-diffusion coefficient show good consistency with existing experimental and simulation results. The angular distribution analysis explains the structural preference of carbonate ions to form carbonates and bicarbonates, where Na + predominantly forms carbonates due to weaker angular strain, while Ca 2+ and Mg 2+ prefer to form bicarbonate monodentate in nature. Residence time distribution analyses on different systems reveal the role of ions in accelerating and decelerating the dynamics of water and carbonate ions under different thermodynamic conditions. The formation and dissolution of bicarbonates and carbonates in solution were explored on the basis of the protonation capability in different systems. Here, the nucleation phenomenon of metal carbonates at ambient and supercritical conditions is explained from the perspective of cluster formation over time: Ca 2+ ions can form prenucleation clusters at ambient temperature but show saturation with increasing temperature, whereas Na + and Mg 2+ ions show a rapid increase in cluster size and amount upon increasing time and temperature.

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

Effect of the abolition of intersubunit salt bridges on allosteric protein structural dynamics

A salt bridge, one of the representative structural factors established by non-covalent interactions, plays a crucial role in stabilizing the structure and regulating the protein function, but its role in dynamic processes has been elusive. Here, to scrutinize the structural and functional roles of the salt bridge in the process of performing the protein function, we investigated the effects of salt bridges on the allosteric structural transition of homodimeric hemoglobin (HbI) by applying time-resolved X-ray solution scattering (TRXSS) to the K30D mutant, in which the interfacial salt bridges of the wild type (WT) are abolished. The TRXSS data of K30D are consistent with the kinetic model that requires one monomer intermediate in addition to three structurally distinct dimer intermediates (I 1 , I 2 , and I 3 ) observed in WT and other mutants. The kinetic and structural analyses show that K30D has an accelerated biphasic transition from I 2 to I 3 by more than nine times compared to WT and lacks significant structural changes in the transition from R-like I 2 to T-like I 3 observed in WT, unveiling that the loss of the salt bridges interrupts the R–T allosteric transition of HbI. Besides, the correlation between the bimolecular CO recombination rates in K30D, WT, and other mutants reveals that the bimolecular CO recombination is abnormally decelerated in K30D, indicating that the salt bridges also affect the cooperative ligand binding in HbI. These comparisons of the structural dynamics and kinetics of K30D and WT show that the interfacial salt bridges not only assist the physical connection of two subunits but also play a critical role in the global structural signal transduction of one subunit to the other subunit via a series of well-organized structural transitions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Modulation of the coordination environment enhances the electrocatalytic efficiency of Mo single atoms toward water splitting

Here, enhancing the catalytic efficiency through engineering active site environments is expected to work pronouncedly for single atom catalysts (SACs) because of intense atomic scale interactions involved between SAs and their coordination environments. Taking Mo SACs for catalyzation of the hydrogen evolution reaction (HER) as an example, three SACs of different coordination environments, namely Mo-O 2 N 2 , Mo-O 2 N 1 C 1 , and Mo-O 2 C 2 , were successfully created for demonstration. The HER performances are in an increasing order of Mo-O 2 N 2 , Mo-O 2 N 1 C 1 , and Mo-O 2 C 2 , exhibiting η 10 of 98, 71, and 61 mV, η 500 of 340, 248, and 200 mV, Tafel slopes of 95.8, 39.6, and 33.8 mV dec -1 , and current density decays of 9, 6, and 6% after a 50 hour operation at an initial current density of 100 mA cm -2 , respectively. Substituting C with N in the coordination environment results in inferior HER catalytic efficiency and stability. Density functional theory calculations reveal that replacing carbon with nitrogen for coordination with the Mo SA on a carbon substrate of a higher N-doping level shifts the d-band center of Mo more negatively from the Fermi level, thereby increasing the hydrogen adsorption energy and thus decelerating the hydrogen desorption kinetics, giving consequent inferior HER activities.

25 ENERGY STORAGE↗
DOE OSTI2023

Anti-Arrhenius behavior of electron transfer reactions in molecular dimers

Rates of chemical reactions typically accelerate as the temperature rises, following the Arrhenius law. However, electron transfer reactions may exhibit weak temperature dependence or counterintuitive behavior, known as anti-Arrhenius behavior, wherein reaction rates decrease as temperature increases. Solvent reorganization energy and torsion-induced changes in electronic couplings could contribute to this unusual behavior, but how each contributes to the overall temperature dependence is unclear. One can decelerate the charge recombination process in photogenerated radical pairs or charge-separated states by harnessing this often-overlooked phenomenon. This means that we could achieve long-lived radical pairs without relying on conventional cooling. Using a series of homo molecular dimers, we showed that the degree of torsional hindrance dictates temperature-dependent torsion-induced changes in electronic coupling and, therefore, charge recombination rates. The overall temperature dependence is controlled by how changes in electronic coupling and the temperature-dependent solvent reorganization energy contribute to the rates of charge recombination. Our findings pave the way for rationally designing molecules that exhibit anti-Arrhenius behavior to slow down charge recombination, opening possibilities for applications in energy-related and quantum information technologies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Plasma-wall interaction studies with optimized laser-produced jets

The production of the laser-produced plasma jets at burnt-through low-Z foils was optimized by using three-frame interferometry. When striking secondary targets, these jets of energetic particles represent an efficient tool for the investigation of transient phenomena at surfaces of the plasma-exposed solids. Two sets of precisely measured x-ray spectroscopic data demonstrate diagnostic potential of the collimated jets in the plasma-wall interaction studies: Blue Doppler shifts of the Al jet self-emission visualize ion deceleration in the near-wall region. Local depressions found in Al Ly{gamma} profiles emitted from Al/Si(PMMA) targets indicate charge exchange between the Al XIII and fully stripped C ions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2011

Application of 3D Code IBSimu for Designing an H{sup -}/D{sup -} Extraction System for the Texas A and M Facility Upgrade

A three dimensional ion optical code IBSimu is being developed at the University of Jyvaeskylae. So far the plasma modelling of the code has been restricted to positive ion extraction systems, but now a negative ion plasma extraction model has been added. The plasma model has been successfully validated with simulations of the Spallation Neutron Source (SNS) ion source extraction both in cylindrical symmetry and in full 3D, also modelling electron beam dumping and ion beam tilt. A filament-driven multicusp ion source has been installed at the Texas A and M University Cyclotron Institute for production of H{sup -} and D{sup -} beams as a part of the facility upgrade. The light ion beams, produced by the ion source, are accelerated with the K150 cyclotron for production and reacceleration of rare isotopes. The extraction system for the ion source was designed with IBSimu. The extraction features a water-cooled puller electrode with a permanent magnet dipole field for dumping the co-extracted electrons and a decelerating Einzel lens for adjusting the beam focusing for further beam transport. The ion source and the puller electrode are tilted at 4 degree angle with respect to the beam line. The extraction system can handle H{sup -} and D{sup -} beams with final beam energies from 5 keV to 15 keV using the same geometry, only adjusting the electrode voltages. So far, 24 {mu}A of H{sup -} and 15 {mu}A of D{sup -} have been extracted from the cyclotron.

43 PARTICLE ACCELERATORS↗
DOE OSTI2011

The influence of finite Larmor radius effects on the radial interchange motions of plasma filaments

The influence of finite Larmor radius (FLR) effects on the perpendicular convection of isolated particle density filaments driven by interchange motions in magnetized plasmas is investigated using a two-moment gyrofluid model. By means of numerical simulations on a two-dimensional, bi-periodic domain perpendicular to the magnetic field, it is demonstrated that the radial velocities of the blob-like filaments are roughly described by the inertial scaling, which prescribes a velocity proportional to the square root of the summed electron and ion pressures times the square root of the blob width. Due to FLR effects, the poloidal up-down symmetry in the particle density field observed in the zero Larmor radius limit is broken. The symmetry breaking implies a poloidal motion of the blobs in the Bx{nabla}B direction. At later times, the direction of the poloidal motion is reversed when the blob is decelerated. It is shown that the spatial structure of the blobs depends on the ratio of the ion gyroradius to the initial filament size {rho}{sub i}/{sigma}. Blobs with {rho}{sub i}/{sigma} > or approx. 0.2 remain coherent as they move through the scrape-off layer, whereas blobs with {rho}{sub i}/{sigma} < or approx. 0.1 form plume-like structures that loose their coherence and eventually become fragmented. After having traveled approximately five times their initial widths, coherent blobs carry {approx}2-3 times the particle density of fragmented blobs. It is shown that FLR effects reduce mixing, stretching, and generation of small spatial scales in the particle density field by setting up a sheared flow surrounding the blob.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2011

Electrostatic Matching of a High Current Proton Beam to a RFQ

In order to demonstrate the operation of a prototype DWA (dielectric wall accelerator), it was necessary to modify the LEBT of a commercially procured proton RFQ (Radio Frequency Quadrupole) injector linac. The relatively high output current (35 mA) of the duoplasmatron ion source at the low injection energy of 35 keV to the RFQ presented a matching problem in the beam transport due to the high space charge, the fixed transport length, and the small beam size required at the RFQ. In addition, only the use of electrostatic lenses was considered in order to minimize the size of the system. The standard AccSys design using one decel-accel einzel lens proved to be insufficient, so three new solutions were proposed, each using a pair of decelerating einzel lenses. The tool used to optimize these designs was a newly developed feature of the program IGUN. The RFQ acceptance ellipse is plotted on top of the phase space data of the transport calculation together with an ellipse with the same Twiss parameters which just encloses all the trajectories. The quality of matching is then given as the ratio of the areas of these two ellipses, making optimization easy. This paper will present the results of this optimization and the performance of the actual equipment built and tested.

43 PARTICLE ACCELERATORS↗
DOE OSTI2012

Beam injection improvement for electron cyclotron resonance charge breeders

The injection of a 1+ beam into an electron cyclotron resonance (ECR) charge breeder is classically performed through a grounded tube placed on its axis at the injection side. This tube presents various disadvantages for the operation of an ECR charge breeder. First experiments without a grounded tube show a better use of the microwave power and a better charge breeding efficiency. The optical acceptance of the charge breeder without decelerating tube allows the injection of high intensity 1+ ion beams at high energy, allowing metals sputtering inside the ion source. The use of this method for refractory metallic ion beams production is evaluated.

43 PARTICLE ACCELERATORS↗
DOE OSTI2012

Effect of source tuning parameters on the plasma potential of heavy ions in the 18 GHz high temperature superconducting electron cyclotron resonance ion source

Plasma potentials for various heavy ions have been measured using the retarding field technique in the 18 GHz high temperature superconducting ECR ion source, PKDELIS [C. Bieth, S. Kantas, P. Sortais, D. Kanjilal, G. Rodrigues, S. Milward, S. Harrison, and R. McMahon, Nucl. Instrum. Methods B 235, 498 (2005); D. Kanjilal, G. Rodrigues, P. Kumar, A. Mandal, A. Roy, C. Bieth, S. Kantas, and P. Sortais, Rev. Sci. Instrum. 77, 03A317 (2006)]. The ion beam extracted from the source is decelerated close to the location of a mesh which is polarized to the source potential and beams having different plasma potentials are measured on a Faraday cup located downstream of the mesh. The influence of various source parameters, viz., RF power, gas pressure, magnetic field, negative dc bias, and gas mixing on the plasma potential is studied. The study helped to find an upper limit of the energy spread of the heavy ions, which can influence the design of the longitudinal optics of the high current injector being developed at the Inter University Accelerator Centre. It is observed that the plasma potentials are decreasing for increasing charge states and a mass effect is clearly observed for the ions with similar operating gas pressures. In the case of gas mixing, it is observed that the plasma potential minimizes at an optimum value of the gas pressure of the mixing gas and the mean charge state maximizes at this value. Details of the measurements carried out as a function of various source parameters and its impact on the longitudinal optics are presented.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2012

Progress towards a high-gain and robust target design for heavy ion fusion

Recently [E. Henestroza et al., Phys. Plasmas 18, 032702 (2011)], a new inertial-fusion target configuration, the X-target, using one-sided axial illumination has been explored. This class of target uses annular and solid-profile heavy ion beams to compress and ignite deuterium-tritium (DT) fuel that fills the interior of metal cases that have side-view cross sections in the shape of an 'X.' X-targets using all-DT-filled metal cases imploded by three annular ion beams resulted in fuel densities of {approx}50 g/cm{sup 3} at peak compression, and fusion gains of {approx}50, comparable to heavy ion driven hohlraum targets [D. A. Callahan-Miller and M. Tabak, Phys. Plasmas 7, 2083 (2000)]. This paper discusses updated X-target configurations that incorporate inside the case a propellant (plastic) and a pusher (aluminum) surrounding the DT fuel. The updated configurations are capable of assembling higher fuel areal densities {approx}2 g/cm{sup 2} using two annular beams to implode the target to peak DT densities {approx}100 g/cm{sup 3}, followed by a fast-ignition solid ion beam which heats the high-density fuel to thermonuclear temperatures in {approx}200 ps to start the burn propagation, obtaining gains of {approx}300. These targets have been modeled using the radiation-hydrodynamics code HYDRA [M. M. Marinak et al., Phys. Plasmas 8, 2275 (2001)] in two- and three- dimensions to study the properties of the implosion as well as the ignition and burn propagation phases. At typical Eulerian mesh resolutions of a few microns, the aluminum-DT interface shows negligible Rayleigh-Taylor (RT) and Richtmyer-Meshkov instability growth; also, the shear flow of the DT fuel as it slides along the metal X-target walls, which drives the RT and Kelvin Helmholtz instabilities, does not have a major effect on the burning rate. An analytic estimate of the RT instability process at the Al-DT interface shows that the aluminum spikes generated during the pusher deceleration phase would not reach the ignition zone in time to affect the burning process. Also, preliminary HYDRA calculations, using a higher resolution mesh to study the shear flow of the DT fuel along the X-target walls, indicate that metal-mixed fuel produced near the walls would not be transferred to the DT ignition zone (at maximum {rho}R) located at the vertex of the X-target.

36 MATERIALS SCIENCE↗
DOE OSTI2012

A stochastic mechanism of electron heating

Due to Landau resonant interaction with lower hybrid waves in the lower hybrid current drive scheme part of electrons are accelerated and, as a result of this, a tail of energetic electrons is formed on the electron distribution function. The same situation takes place in the problem of type III radio bursts when the suprathermal burst electrons acquire a plateau distribution due to excitation of plasma waves in the solar wind plasma. These distributions are unstable with respect to the cyclotron excitation of waves at anomalous Doppler resonance ('fan' instability). In this case, the tail electrons interact simultaneously with both (i) waves that accelerate or decelerate them (Cerenkov resonance) and (ii) waves excited in the process of the fan instability that led to their pitch angle diffusion. Because velocity diffusion lines of electrons formed due to heir interaction with each type of waves intersect, this interaction can lead not only to pitch angle diffusion but also to heating of electrons mainly in perpendicular direction. We investigated this mechanism of electron heating and studied the temporal evolution of the electron temperature and the energy of excited waves. Our results show significant enhancement of the electron perpendicular temperature T{sub Up-Tack} due to this stochastic heating mechanism.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2012

Scale coupling in Richtmyer-Meshkov flows induced by strong shocks

We perform the first systematic study of the nonlinear evolution and scale coupling in Richtmyer-Meshkov (RM) flows induced by strong shocks. The smoothed particle hydrodynamics code (SPHC) is employed to ensure accurate shock capturing, interface tracking and accounting for the dissipation processes. We find that in strong-shock-driven RMI the background motion is supersonic. The amplitude of the initial perturbation strongly influences the flow evolution and the interfacial mixing that can be sub-sonic or supersonic. At late times the flow remains laminar rather than turbulent, and RM bubbles flatten and decelerate. In the fluid bulk, reverse cumulative jets appear and 'hot spots' are formed-local heterogeneous microstructures with temperature substantially higher than that in the ambient. Our numerical simulations agree with the zero-order, linear, weakly nonlinear, and highly nonlinear theoretical analyses as well as with the experiments and suggest that the evolution of RMI is a multi-scale and heterogeneous process with a complicated character of scale coupling.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2012

Some Hamiltonian models of friction II

In the present paper we consider the motion of a very heavy tracer particle in a medium of a very dense, non-interacting Bose gas. We prove that, in a certain mean-field limit, the tracer particle will be decelerated and come to rest somewhere in the medium. Friction is caused by emission of Cerenkov radiation of gapless modes into the gas. Mathematically, a system of semilinear integro-differential equations, introduced in Froehlich et al. ['Some hamiltonian models of friction,' J. Math. Phys. 52(8), 083508 (2011)], describing a tracer particle in a dispersive medium is investigated, and decay properties of the solution are proven. This work is an extension of Froehlich et al. ['Friction in a model of hamiltonian dynamics,' Commun. Math. Phys. 315(2), 401-444 (2012)]; it is an extension because no weak coupling limit for the interaction between tracer particle and medium is assumed. The technical methods used are dispersive estimates and a contraction principle.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗