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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 1,513 records · Page 84
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

DFT simulation of the X-ray diffraction pattern of aluminum-ion-intercalated graphite used as the cathode material of the aluminum-ion battery

Many breakthroughs have been achieved in rechargeable aluminum-ion battery technologies in recent years. Most recently, operando X-ray diffraction (XRD) combined with density functional theory (DFT) calculations was reported to study the chloroaluminate anion (AlCl 4 -)-intercalated graphite cathode of the battery. However, there are quite a few discrepancies between the measured and simulated XRD patterns. This work is focused on the simulation of XRD patterns of graphite intercalation compounds (GICs) with DFT calculations. Our results reveal that both the geometry of AlCl 4 - in graphite and the gallery height of GICs are dependent on the intercalant density. At low intercalant density, the gallery height keeps constant, but at high intercalant densities, the gallery height is linearly related to the intercalant density. Our simulated XRD patterns are highly consistent with the measured operando XRD patterns. Not only do the angles of the peaks match very well, but also the relative intensities and the corresponding electrode capacities show reasonable agreement with the experimental results. The DFT simulation of the XRD pattern provides significant information on the stage index and the charge capacity of the GIC electrode.

25 ENERGY STORAGE↗
DOE OSTI2015

The complex mixed Wentzel–Kramers–Brillouin-full-wave approach and its application to the two dimensional mode structure analysis of ion temperature gradient/collisionless trapped electron mode drift waves

The complex mixed Wentzel–Kramers–Brillouin (WKB)-full-wave approach is applied to the 2D mode structure analysis of ion temperature gradient/collisionless trapped electron mode drift waves in tokamak plasmas. The parallel mode structure is calculated with the full-wave approach, while the radial envelope is calculated with the complex WKB method. The tilting of the global mode structure along radius is demonstrated analytically. The effects of the phase and amplitude variation of the radial envelope on the parallel mode structure are included in terms of a complex radial wave vector in the parallel mode equation. It is shown that the radial equilibrium non-uniformity leads to the asymmetry of the parallel mode structure not only in configuration space but also in spectrum space. The mixed approach provides a practical way to analyze the asymmetric component of the global mode structure due to radial equilibrium non-uniformity.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Electronic structures and binding motifs of sodium polysulfide clusters NaSn- (n = 5-9): a joint negative ion photoelectron spectroscopy and computational investigation

Motivated by the significant biological functions of polysulfides in life processes and important applications of sodium polysulfides in battery sciences, herein we report a joint experimental and computational study on the electronic and geometric structures of a series of NaSn- (n = 5-9) clusters. The cryogenic, size-selective, negative ion photoelectron spectroscopy (NIPES) is employed to obtain their photoelectron spectra, in which distinctive spectral features with electron binding energy (EBE) up to 6.4 eV are unraveled. The EBE of the first peak in each spectrum for NaSn- (n =5-9), assigned to the transition from the ground state of anion to the ground state of each neutral radical, is observed to increase with cluster size. The vertical detachment energies (VDEs), determined from the first peak maximum, are 3.43 ± 0.02, 3.57 ± 0.02, 3.82 ± 0.03, 3.86 ± 0.02, and 4.00 ± 0.02 eV and the adiabatic detachment energies (ADEs), determined by the onset of the first peak, are 3.27 ± 0.05, 3.44 ± 0.05, 3.65 ± 0.05, 3.75 ± 0.05, and 3.93 ± 0.05 eV, for n = 5-9, respectively. A plural of low-lying isomers of anions are screened and identified with density functional theory calculations, showing that all featuring preference for a chain-like polysulfide moiety electrostatically interacted with a sodium cation. The calculated VDEs and ADEs using the high-level CCSD(T)/aug-cc-pVTZ method are in excellent agreement with experimental results, further confirming the identified isomers as most stable ones. Further analyses based on the excited-state transition, molecular orbitals and natural population charge are performed to assign all observed spectral bands along the binding energy axis, suggesting that the electron detachment process and observed excitations mainly derived from the polysulfide chain of NaSn- clusters. This work provides a fundamental understanding of the intrinsic molecular properties of sodium polysulfide systems, which widely exist in life science and sodium-sulfur cells.

Li, Zhipeng↗
DOE OSTI2019

Development of a Faraday cup fast ion loss detector for keV beam ions

The development and testing of a Faraday cup fast-ion loss detector capable of measuring sub 100 keV particles is documented. Such measurement capabilities play an important role in the assessment of particle confinement of nuclear fusion experiments. The detector is manufactured using thin-film deposition techniques, building upon previous work using discrete foils. This new manufacturing method allows the form factor of the sensor to become that of essentially a microchip. Analysis of the diagnostic response is performed using Monte-Carlo particle simulations. These simulations show peaks in the detector response at 40 and 70 keV. The sensor is then tested in a tunable linear accelerator capable of accelerating protons from 20 to 120 keV. Finally, the detector response was found to be well matched to simulations. Improvements to the design to facilitate robustness are discussed.

47 OTHER INSTRUMENTATION↗
DOE OSTI2017

Vector-boson-tagged jet production in heavy ion collisions at energies available at the CERN Large Hadron Collider [Vector boson-tagged jet production in heavy ion collisions at the LHC]

Here, vector-boson-tagged jet production in collisions of heavy nuclei opens new opportunities to study parton shower formation and propagation in strongly interacting matter. It has been argued to provide a golden channel that can constrain the energy loss of jets in the quark-gluon plasma created in heavy ion reactions. We present theoretical results for isolated-photon-tagged and Z 0 -boson-tagged jet production in Pb + Pb collisions with √s NN = 5.02TeV at the LHC. Specifically, we evaluate the transverse momentum imbalance x JV distribution and nuclear modification factor I AA of tagged jets and compare our theoretical calculations to recent experimental measurements by ATLAS and CMS collaborations. Our analysis, which includes both collisional and radiative energy losses, sheds light on their relative importance versus the strength of jet-medium interactions and helps quantify the amount of out-of-cone radiation of predominantly prompt quark-initiated jets.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Multiparticle and charge-dependent azimuthal correlations in heavy-ion collisions at the Relativistic Heavy-Ion Collider

We investigate multi-particle azimuthal correlations in relativistic heavy-ion collisions at a center of mass energy of 200 GeV. We use the IP-Glasma model to initialize the viscous hydrodynamic simulation MUSIC and employ the UrQMD transport model for the low temperature region of the collisions. In addition, we study effects of local charge and global momentum conservation among the sampled particles. With the exception of the lowest order three particle correlator C 112 , our framework provides a good description of the existing charge inclusive azimuthal correlation data for Au+Au and U+U collisions at RHIC. We also introduce results for charge dependent two and three particle correlators in Au+Au and U+U collisions, and make predictions for isobar (Ru+Ru & Zr+Zr) collisions to provide a much needed baseline for the search for the Chiral Magnetic Effect at RHIC.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

Quantifying Fusion Born Ion Populations in Magnetically Confined Plasmas using Ion Cyclotron Emission

Ion cyclotron emission (ICE) offers unique promise as a diagnostic of the fusion born alpha-particle population in magnetically confined plasmas. Pioneering observations from JET and TFTR found that ICE intensity P ICE scales approximately linearly with the measured neutron flux from fusion reactions, and with the inferred concentration, n /n i , of fusion-born alpha-particles confined within the plasma. We present fully nonlinear self-consistent kinetic simulations that reproduce this scaling for the first time. This resolves a longstanding question in the physics of fusion alpha particle confinement and stability in MCF plasmas. It confirms the MCI as the likely emission mechanism and greatly strengthens the basis for diagnostic exploitation of ICE in future burning plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗