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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Evolution and interplay of lithium metal interphase components revealed by experimental and theoretical studies

ABSTRACT: Lithium metal batteries (LMB) have high energy densities and are crucial for clean energy solutions. The characterization of lithium metal interphase is fundamentally and practically important but technically challenging. Taking advantage of synchrotron x-ray which has the unique capability of analyzing crystalline/amorphous phases quantitative-ly with statistical significance, we study the composition and dynamics of LMB interphase for a newly developed im-portant LMB electrolyte that is based on fluorinated ether. Pair distribution function analysis revealed the sequential role of anion and solvent in interphase formation during cycling. The relative ratio between Li2O and LiF first increases and then decreases during cycling, suggesting suppressed Li2O formation in both initial and long extended cycles. Theoretical studies revealed that in initial cycles, this is due to the energy barrier in many-electron transfer. In long extended cycles, the anion decomposition product Li2O encourages solvent decomposition by facilitating solvent adsorption on Li2O which is followed by concurrent depletion of both. This work highlights the important role of Li2O in transitioning from anion-derived interphase to a solvent-derived one.

Tan, Sha↗
DOE OSTI2013

Precision electroweak studies using parity violation in electron scattering

The nature of new neutral-current interactions can be revealed at the low-energy precision frontier, where studies of parity-violation in electron scattering will complement the energy-frontier studies at the LHC. Measurements of the parity-violating observable A{sub PV} - the cross-section asymmetry in the scattering of longitudinally polarized electrons from an unpolarized target - are sensitive to possible contact interactions from new physics at multi-TeV mass scales. The 12 GeV upgrade at JLab and a new, high-intensity beam at Mainz offer opportunities for significant improvements in measurements of electron-electron and electron-quark parity-violating interactions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2013

Studies on the chemical synthesis and characterization of lead oxide nanoparticles with different organic capping agents

Lead oxide (PbO) nanoparticles were chemically synthesized using Lead (II) acetate as precursor. The effects of organic capping agents such as Oleic acid, Ethylene Diamine Tetra Acetic acid (EDTA) and Cetryl Tri Methyl Butoxide (CTAB) on the size and morphology of the nanoparticles were studied. Characterization techniques such as X-ray diffraction (XRD), Fourier Transform-Infrared spectroscopy (FT-IR), Photoluminescence (PL) Field Emission Scanning Electron Microscopy (FE-SEM), Energy Dispersive Spectroscopy (EDS) and Transmission Electron Microscopy (TEM) were used to analyse the prepared nanoparticles for their physical, structural and optical properties. The characterization studies reveal that the synthesized PbO nanoparticles had well defined crystalline structure and sizes in the range of 25 nm to 36 nm for capping agents used and 40 nm for pure PbO nanoparticles.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Facility for low-temperature spin-polarized-scanning tunneling microscopy studies of magnetic/spintronic materials prepared in situ by nitride molecular beam epitaxy

Based on the interest in, as well as exciting outlook for, nitride semiconductor based structures with regard to electronic, optoelectronic, and spintronic applications, it is compelling to investigate these systems using the powerful technique of spin-polarized scanning tunneling microscopy (STM), a technique capable of achieving magnetic resolution down to the atomic scale. However, the delicate surfaces of these materials are easily corrupted by in-air transfers, making it unfeasible to study them in stand-alone ultra-high vacuum STM facilities. Therefore, we have carried out the development of a hybrid system including a nitrogen plasma assisted molecular beam epitaxy/pulsed laser epitaxy facility for sample growth combined with a low-temperature, spin-polarized scanning tunneling microscope system. The custom-designed molecular beam epitaxy growth system supports up to eight sources, including up to seven effusion cells plus a radio frequency nitrogen plasma source, for epitaxially growing a variety of materials, such as nitride semiconductors, magnetic materials, and their hetero-structures, and also incorporating in situ reflection high energy electron diffraction. The growth system also enables integration of pulsed laser epitaxy. The STM unit has a modular design, consisting of an upper body and a lower body. The upper body contains the coarse approach mechanism and the scanner unit, while the lower body accepts molecular beam epitaxy grown samples using compression springs and sample skis. The design of the system employs two stages of vibration isolation as well as a layer of acoustic noise isolation in order to reduce noise during STM measurements. This isolation allows the system to effectively acquire STM data in a typical lab space, which during its construction had no special and highly costly elements included, (such as isolated slabs) which would lower the environmental noise. The design further enables tip exchange and tip coating without breaking vacuum, and convenient visual access to the sample and tip inside a superconducting magnet cryostat. A sample/tip handling system is optimized for both the molecular beam epitaxy growth system and the scanning tunneling microscope system. The sample/tip handing system enables in situ STM studies on epitaxially grown samples, and tip exchange in the superconducting magnet cryostat. The hybrid molecular beam epitaxy and low temperature scanning tunneling microscopy system is capable of growing semiconductor-based hetero-structures with controlled accuracy down to a single atomic-layer and imaging them down to atomic resolution.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Nanoscale phase separation in epitaxial Cr-Mo and Cr-V alloy thin films studied using atom probe tomography: Comparison of experiments and simulation

Tailored metal alloy thin film-oxide interfaces generated using molecular beam epitaxy (MBE) deposition of alloy thin films on a single crystalline oxide substrate can be used for detailed studies of irradiation damage response on the interface structure. However, the presence of nanoscale phase separation in the MBE grown alloy thin films can impact the metal-oxide interface structure. Due to nanoscale domain size of such phase separation, it is very challenging to characterize by conventional techniques. Therefore, laser assisted atom probe tomography (APT) was utilized to study the phase separation in epitaxial Cr{sub 0.61}Mo{sub 0.39}, Cr{sub 0.77}Mo{sub 0.23}, and Cr{sub 0.32}V{sub 0.68} alloy thin films grown by MBE on MgO(001) single crystal substrates. Statistical analysis, namely frequency distribution analysis and Pearson coefficient analysis of experimental data was compared with similar analyses conducted on simulated APT datasets with known extent of phase separation. Thus, the presence of phase separation in Cr-Mo films, even when phase separation was not clearly observed by x-ray diffraction, and the absence of phase separation in the Cr-V film were confirmed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Laser Spectroscopic and Theoretical Studies of the Structures and Encapsulation Motifs of Functional Molecules

Extensive laser spectroscopic and theoretical studies have been recently carried out with the aim to reveal the structure and dynamics of encapsulation complexes in the gas phase. The characteristics of the encapsulation complexes are governed by the fact that (i) most of the host molecules are flexible and (ii) the complexes form high dimensional structures by using weak non-covalent interactions. These characteristics result in the possibility of the coexistence of many conformers in close energetic proximity. The combination of supersonic jet/laser spectroscopy and high level quantum chemical calculations is essential in tackling these challenging problems. In this report we describe our recent studies on the structures and dynamics of the encapsulation complexes formed by calix[4]arene (C4A), dibenzo-18-crown-6-ether (DB18C6), and benzo-18-crown-6-ether (B18C6) "hosts" interacting with N2, acetylene, water, and ammonia "guest" molecules. The gaseous host-guest complexes are generated under jet-cooled conditions. We apply various laser spectroscopic methods to obtain the conformer- and isomer-specified electronic and IR spectra. The experimental results are complemented with quantum chemical calculations ranging from density functional theory to high level first principles calculations at the MP2 and CCSD(T) levels of theory. We discuss the possible conformations of the bare host molecules, the structural changes they undergo upon complexation, and the key interactions that are responsible in stabilizing the specific complexes

electronic structure calculations↗
DOE OSTI2015

Numerical studies and metric development for validation of magnetohydrodynamic models on the HIT-SI experiment

We present application of three scalar metrics derived from the Biorthogonal Decomposition (BD) technique to evaluate the level of agreement between macroscopic plasma dynamics in different data sets. BD decomposes large data sets, as produced by distributed diagnostic arrays, into principal mode structures without assumptions on spatial or temporal structure. These metrics have been applied to validation of the Hall-MHD model using experimental data from the Helicity Injected Torus with Steady Inductive helicity injection experiment. Each metric provides a measure of correlation between mode structures extracted from experimental data and simulations for an array of 192 surface-mounted magnetic probes. Numerical validation studies have been performed using the NIMROD code, where the injectors are modeled as boundary conditions on the flux conserver, and the PSI-TET code, where the entire plasma volume is treated. Initial results from a comprehensive validation study of high performance operation with different injector frequencies are presented, illustrating application of the BD method. Using a simplified (constant, uniform density and temperature) Hall-MHD model, simulation results agree with experimental observation for two of the three defined metrics when the injectors are driven with a frequency of 14.5 kHz.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Study of Ga incorporation in glassy arsenic selenides by high-resolution XPS and EXAFS

Effect of Ga addition on the structure of vitreous As{sub 2}Se{sub 3} is studied using high-resolution X-ray photoelectron spectroscopy and extended X-ray absorption fine structure techniques. The “8-N” rule is shown to be violated for Ga atoms and, possibly, for certain number of As atoms. On the contrary, Se keeps its 2-fold coordination according to “8-N” rule in the amorphous phase throughout all the compositions. Crystalline inclusions appear in the amorphous structure of the investigated glasses at Ga concentrations greater than 3 at. %. These inclusions are presumably associated with Ga{sub 2}Se{sub 3} crystallites and transition phases/defects formed at the boundaries of these crystallites and host amorphous matrix. The existence of Ga–As and Se–Se bonds in the samples with higher Ga content is supported by present studies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Computational extended magneto-hydrodynamical study of shock structure generated by flows past an obstacle

The magnetized shock problem is studied in the context where supersonic plasma flows past a solid obstacle. This problem exhibits interesting and important phenomena such as a bow shock, magnetotail formation, reconnection, and plasmoid formation. This study is carried out using a discontinuous Galerkin method to solve an extended magneto-hydrodynamic model (XMHD). The main goals of this paper are to present a reasonably complete picture of the properties of this interaction using the MHD model and then to compare the results to the XMHD model. The inflow parameters, such as the magnetosonic Mach number M{sub f} and the ratio of thermal pressure to magnetic pressure β, can significantly affect the physical structures of the flow-obstacle interaction. The Hall effect can also significantly influence the results in the regime in which the ion inertial length is numerically resolved. Most of the results presented are for the two-dimensional case; however, two three-dimensional simulations are presented to make a connection to the important case in which the solar wind interacts with a solid body and to explore the possibility of performing scaled laboratory experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

X-ray imaging for studying behavior of liquids at high pressures and high temperatures using Paris-Edinburgh press

Several X-ray techniques for studying structure, elastic properties, viscosity, and immiscibility of liquids at high pressures have been integrated using a Paris-Edinburgh press at the 16-BM-B beamline of the Advanced Photon Source. In this paper, we report the development of X-ray imaging techniques suitable for studying behavior of liquids at high pressures and high temperatures. White X-ray radiography allows for imaging phase separation and immiscibility of melts at high pressures, identified not only by density contrast but also by phase contrast imaging in particular for low density contrast liquids such as silicate and carbonate melts. In addition, ultrafast X-ray imaging, at frame rates up to ~10 5 frames/second (fps) in air and up to ~10 4 fps in Paris-Edinburgh press, enables us to investigate dynamics of liquids at high pressures. Very low viscosities of melts similar to that of water can be reliably measured. These high-pressure X-ray imaging techniques provide useful tools for understanding behavior of liquids or melts at high pressures and high temperatures.

47 OTHER INSTRUMENTATION↗
DOE OSTI2016

Development and testing of a pulsed helium ion source for probing materials and warm dense matter studies

The neutralized drift compression experiment was designed and commissioned as a pulsed, linear induction accelerator to drive thin targets to warm dense matter (WDM) states with peak temperatures of ∼1 eV using intense, short pulses (∼1 ns) of 1.2 MeV lithium ions. At that kinetic energy, heating a thin target foil near the Bragg peak energy using He{sup +} ions leads to more uniform energy deposition of the target material than Li{sup +} ions. Experiments show that a higher current density of helium ions can be delivered from a plasma source compared to Li{sup +} ions from a hot plate type ion source. He{sup +} beam pulses as high as 200 mA at the peak and 4 μs long were measured from a multi-aperture 7-cm-diameter emission area. Within ±5% variation, the uniform beam area is approximately 6 cm across. The accelerated and compressed pulsed ion beams can be used for materials studies and isochoric heating of target materials for high energy density physics experiments and WDM studies.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

In-situ synchrotron micro-diffraction study of surface, interface, grain structure, and strain/stress evolution during Sn whisker/hillock formation

We have performed X-ray synchrotron micro-diffraction measurements to study the processes controlling the formation of hillocks and whiskers in Sn layers on Cu. The studies were done in real-time on Sn layers that were electro-deposited immediately before the X-ray measurements were started. This enabled a region of the sample to be monitored from the as-deposited state until after a hillock feature formed. In addition to measuring the grain orientation and deviatoric strain (via Laue diffraction), the X-ray fluorescence was monitored to quantify the evolution of the Sn surface morphology and the formation of intermetallic compound (IMC) at the Sn-Cu interface. The results capture the simultaneous growth of the feature and the corresponding film stress, grain orientation, and IMC formation. The observations are compared with proposed mechanisms for whisker/hillock growth and nucleation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Density functional study of the electronic structure of dye-functionalized fullerenes and their model donor-acceptor complexes containing P3HT

We study the electronic structure of C{sub 60} fullerenes functionalized with a thiophene-diketo-pyrrolopyrrole-thiophene based chromophore using density functional theory combined with large polarized basis sets. As the attached chromophore has electron donor character, the functionalization of the fullerene leads to a donor-acceptor (DA) system. We examine in detail the effect of the linker and the addition site on the electronic structure of the functionalized fullerenes. We further study the electronic structure of these DA complexes with a focus on the charge transfer excitations. Finally, we examine the interface of the functionalized fullerenes with the widely used poly(3-hexylthiophene-2,5-diyl) (P3HT) donor. Our results show that all functionalized fullerenes with an exception of the C{sub 60}-pyrrolidine [6,6], where the pyrrolidine is attached at a [6,6] site, have larger electron affinities relative to the pristine C{sub 60} fullerene. We also estimate the quasi-particle gap, lowest charge transfer excitation energy, and the exciton binding energies of the functionalized fullerene-P3MT model systems. Results show that the exciton binding energies in these model complexes are slightly smaller compared to a similarly prepared phenyl-C{sub 61}-butyric acid methyl ester (PCBM)-P3MT complex.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Development of a reaction cell for in-situ/operando studies of surface of a catalyst under a reaction condition and during catalysis

Tracking surface chemistry of a catalyst during catalysis is significant for fundamental understanding of catalytic performance of the catalyst since it allows for establishing an intrinsic correlation between surface chemistry of a catalyst at its working status and its corresponding catalytic performance. Ambient pressure X-ray photoelectron spectroscopy can be used for in-situ studies of surfaces of different materials or devices in a gas. To simulate the gaseous environment of a catalyst in a fixed-bed a flowing gaseous environment of reactants around the catalyst is necessary. Here, we report the development of a new flowing reaction cell for simulating in-situ study of a catalyst surface under a reaction condition in gas of one reactant or during catalysis in a mixture of reactants of a catalytic reaction. The homemade reaction cell is installed in a high vacuum (HV) or ultrahigh vacuum (UHV) environment of a chamber. The flowing gas in the reaction cell is separated from the HV or UHV environment through well sealings at three interfaces between the reaction cell and X-ray window, sample door and aperture of front cone of an energy analyzer. Catalyst in the cell is heated through infrared laser beam introduced through a fiber optics interfaced with the reaction cell through a homemade feedthrough. The highly localized heating on the sample holder and Au-passivated internal surface of the reaction cell effectively minimizes any unwanted reactions potentially catalyzed by the reaction cell. The incorporated laser heating allows a fast heating and a high thermal stability of the sample at a high temperature. With this cell, a catalyst at 800 °C in a flowing gas can be tracked readily.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Mode specificity in the OH + CHD{sub 3} reaction: Reduced-dimensional quantum and quasi-classical studies on an ab initio based full-dimensional potential energy surface

An initial state selected time-dependent wave packet method is applied to study the dynamics of the OH + CHD{sub 3} reaction with a six-dimensional model on a newly developed full-dimensional ab initio potential energy surface (PES). This quantum dynamical (QD) study is complemented by full-dimensional quasi-classical trajectory (QCT) calculations on the same PES. The QD results indicate that both translational energy and the excitation of the CH stretching mode significantly promote the reaction while the excitation of the umbrella mode has a negligible effect on the reactivity. For this early barrier reaction, interestingly, the CH stretching mode is more effective than translational energy in promoting the reaction except at very low collision energies. These QD observations are supported by QCT results. The higher efficacy of the CH stretching model in promoting this early barrier reaction is inconsistent with the prediction of the naively extended Polanyi’s rules, but can be rationalized by the recently proposed sudden vector projection model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Computational studies of adsorption in metal organic frameworks and interaction of nanoparticles in condensed phases

In this review, we describe recent efforts to systematically study nano-structured metal organic frameworks (MOFs), also known as metal organic heat carriers, with particular emphasis on their application in heating and cooling processes. We used both molecular dynamics and grand canonical Monte Carlo simulation techniques to gain a molecular-level understanding of the adsorption mechanism of gases in these porous materials. We investigated the uptake of various gases such as refrigerants R12 and R143a. We also evaluated the effects of temperature and pressure on the uptake mechanism. Our computed results compared reasonably well with available measurements from experiments, thus validating our potential models and approaches. In addition, we investigated the structural, diffusive and adsorption properties of different hydrocarbons in Ni-2(dhtp). Finally, to elucidate the mechanism of nanoparticle dispersion in condensed phases, we studied the interactions among nanoparticles in various liquids, such as n-hexane, water and methanol.

Annapureddy, HVR↗
DOE OSTI2015

NuSTAR AND MULTIFREQUENCY STUDY OF THE TWO HIGH-REDSHIFT BLAZARS S5 0836+710 AND PKS 2149–306

Powerful blazars are flat-spectrum radio quasars whose emission is dominated by a Compton component peaking between a few hundred keV and a few hundred MeV. We observed two bright blazars, PKS 2149–306 at redshift z = 2.345 and S5 0836+710 at z = 2.172, in the hard X-ray band with the Nuclear Spectroscopic Telescope Array satellite. Simultaneous soft-X-rays and UV–optical observations were performed with the Swift satellite, while near-infrared (near-IR) data were obtained with the Rapid Eye Mount telescope. To study their variability, we repeated these observations for both sources on a timescale of a few months. While no fast variability was detected during a single observation, both sources were variable in the X-ray band, up to 50%, between the two observations, with larger variability at higher energies. No variability was detected in the optical/NIR band. These data, together with Fermi-Large Area Telescope, Wide-field Infrared Survey Explorer, and other literature data, are then used to study the overall spectral energy distributions (SEDs) of these blazars. Although the jet nonthermal emission dominates the SED, it leaves the UV band unhidden, allowing us to detect the thermal emission of the disk and to estimate the black hole mass. The nonthermal emission is well reproduced by a one-zone leptonic model by the synchrotron, self-Compton, and external Compton processes. Our data are better reproduced if we assume that the location of the dissipation region of the jet, R{sub diss}, is in between the torus and the broad-line region. The observed variability is explained by changing a minimum number of model parameters by a very small amount.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Clustering of quasars in SDSS-IV eBOSS: study of potential systematics and bias determination

Here, we study the first year of the eBOSS quasar sample in the redshift range 0.9 Q = 2.45 ± 0.05 at $\bar{z}$=1.55, together with its evolution with redshift. We use this information to determine the minimum mass of the halo hosting the quasars and the characteristic halo mass, which we find to be both independent of redshift within statistical error. Using a recently-measured quasar-luminosity-function we also determine the quasar duty cycle. Lastly, the size of this first year sample is insufficient to detect any luminosity dependence to quasar clustering and this issue should be further studied with the final ~500,000 eBOSS quasar sample.

79 ASTRONOMY AND ASTROPHYSICS↗