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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

X-ray Thomson scattering absolute intensity from the f-sum rule in the imaginary-time domain

We present a formally exact and simulation-free approach for the normalization of X-ray Thomson scattering (XRTS) spectra based on the f-sum rule of the imaginary-time correlation function (ITCF). Our method works for any degree of collectivity, over a broad range of temperatures, and is applicable even in nonequilibrium situations. In addition to giving us model-free access to electronic correlations, this new approach opens up the intriguing possibility to extract a plethora of physical properties from the ITCF based on XRTS experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

X-ray absorption spectra of f-element complexes: insight from relativistic multiconfigurational wavefunction theory

X-ray absorption near edge structure (XANES) spectroscopy, coupled with ab initio calculations, has emerged as the state-of-the-art tool for elucidating the metal-ligand bonding in f-element complexes. Furthermore, this highlight presents recent efforts in calculating XANES spectra of lanthanide and actinide compounds with relativistic multiconfiguration wavefunction approaches that account for differences in donation bonding in the ground state (GS) versus a core-excited state (ES), multiplet effects, and spin-orbit-coupling. With the GS and ES wavefunctions available, including spin-orbit effects, an arsenal of chemical bonding tools that are popular among chemists can be applied to rationalize the observed intensities in terms of covalent bonding.

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

Building a spontaneously formed and self-healing protective layer with an F-rich electrochemically active organic molecule for ultra-stable Li metal batteries

Additives in the electrolyte act as engineers in Li metal batteries. Inspired by the superior cycle performance of organic materials in half cells, tetrafluoro-1,4-benzoquinone (TFBQ), the main structure of which has been widely applied as an organic cathode material, is utilized for the first time as an additive for Li metal protection. By chemical and electrochemical reactions between TFBQ and the Li metal surface, an F-rich interface layer is in situ formed on the Li metal surface during the charge and discharge process. From electrochemical tests and characterization, the powerful self-healing ability of the interface layer enabled by TFBQ is revealed, making an extremely stable Li metal anode. By using a lean electrolyte with 0.1 M TFBQ, the cycle life of Li|Li symmetric cells is increased at least 6 times compared to the control group. Moreover, impressive full cell performance was achieved. Ultra-stable Li–LFP cells showed a 0.026% average degradation for 600 cycles at 1C and Li–NMC622 cells showed a 36.8% higher capacity compared to the control group over 200 cycles at 0.5C, which are among the best results reported. Furthermore, this work efficiently and conveniently provides a new research direction to Li metal protection and Li metal batteries.

25 ENERGY STORAGE↗
DOE OSTI2024

Isolation and characterization of a new polyoxometalate ligand, H 3 SbW 14 O 50 10- , and its interactions with f-elements

We report the synthesis and characterization (Raman, FTIR, DLS, single crystal XRD) of Cs 10 H 3 SbW 14 O 50 ·6H 2 O, which contains a new polyoxometalate building block: H 3 SbW 14 O 50 10- (SbW 14 ). Solution-state fluorescence, DLS, and UV-vis absorbance results with Nd 3+ , Eu 3+ , Am 3+ , and Cm 3+ confirm that SbW 14 acts as an efficient complexant and fluorescence sensitizer for f-elements.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2025

Introducing bioderived solvents for safer and more sustainable 19 F benchtop NMR analysis of pyrolysis oils

The development of increasingly sustainable analytical chemistry techniques is a growing area of research. Detailed knowledge of bio-oil composition is crucial for the wider use of this alternative, sustainable fuel product, whether by guiding and optimising the pyrolysis processes or for indicating appropriate upgrading methods. The oxygen-containing species in the oil are most important to analyse as they are key to the long-term stability and further processing of the oil. A common analytical method is derivatisation, inserting 19 F nuclei only into specific compounds in the sample, so that a sparser NMR spectrum of a subset of the compounds present can be acquired with even a benchtop NMR spectrometer. However, the derivatisation reactions themselves are not benign, with the most commonly used method relying on DMF throughout. While DMF is highly effective in facilitating the derivatisation reaction, it is not only harmful but increasingly restricted in use. By substituting DMF with ethyl lactate, the reaction is rendered safer and more sustainable. The change in solvent does not affect the NMR results, with estimates of total carbonyl content comparable with those produced by titration. The spectra acquired are detailed enough to also allow the quantification of the different carbonyl functional groups present. By switching to ethyl lactate, it is possible to increase the amount of water in the solvent mixture, further reducing the environmental impact, user risks and cost of the analytical method. By replacing harmful solvents with greener alternatives, benchtop NMR analyses of pyrolysis oils are increasingly safer to run, increasingly cheaper to run, and increasingly more accessible to a wide range of different users.

Tang, Bridget [Aston University, Birmingham (Unite↗
DOE OSTI2020

Late Prompt Fission Gamma Rays from 235 U(n,f) and 252 Cf(sf)

Two measurements of fission γ rays were performed with the DANCE and NEUANCE arrays using the reactions 235 U(n, f) and 252 Cf(sf). Utilizing the fast time response of the detectors and a method for estimating the accidental background, we obtained the energy spectrum of the late prompt fission γ rays as a function of the time since fission. The experimental results are compared with predictions of the code CGMF folded with GEANT4 simulations of the detector response.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Dynamical electron correlation and the chemical bond. I. Covalent bonds in AH and AF (A = B–F)

Dynamical electron correlation has a major impact on the computed values of molecular properties and the energetics of molecular processes. This study focused on the effect of dynamical electron correlation on the spectroscopic constants ($R$ e , $ω$ e , $D$ e ), and potential energy curves, Δ$E$($R$), of the covalently bound AH and AF molecules, A = B–F. The changes in the spectroscopic constants (Δ$R$ e , Δ$ω$ e , Δ$D$ e ) caused by dynamical correlation are erratic and, at times, even surprising. These changes can be understood based on the dependence of the dynamical electron correlation energies of the AH and AF molecules as a function of the bond distance, i.e., Δ$E$ DEC ($R$). At large $R$, the magnitude of Δ$E$ DEC ($R$) increases nearly exponentially with decreasing $R$, but this increase slows as $R$ continues to decrease and, in many cases, even reverses at very short $R$. The changes in Δ$E$ DEC ($R$) in the region around $R$ e were as unexpected as they were surprising, e.g., distinct minima and maxima were found in the curves of Δ$E$ DEC ($R$) for the most polar molecules. The variations in Δ$E$ DEC ($R$) for $R$ ≲ $R$ e are directly correlated with major changes in the electronic structure of the molecules as revealed by a detailed analysis of the spin-coupled generalized valence bond wave function. In conclusion, the results reported here indicate that we have much to learn about the nature of dynamical electron correlation and its effect on chemical bonds and molecular properties and processes.

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

Electromagnetic total- f algorithm for gyrokinetic particle-in-cell simulations of boundary plasma in XGC

We report the simplified δf mixed-variable/pullback electromagnetic simulation algorithm implemented in XGC for core plasma simulations by Cole et al. [Phys. Plasmas 28, 034501 (2021)] has been generalized to a total- f electromagnetic algorithm that can include, for the first time, the boundary plasma in diverted magnetic geometry with neutral particle recycling, turbulence, and neoclassical physics. The δf mixed-variable/pullback electromagnetic implementation is based on the pioneering work by Kleiber and Mischenko et al. [Kleiber et al., Phys. Plasmas 23, 032501 (2016); Mishchenko et al., Comput. Phys. Commun. 238, 194 (2019)]. An electromagnetic demonstration simulation is performed in a DIII-D-like, H-mode boundary plasma, including a corresponding comparative electrostatic simulation, which confirms that the electromagnetic simulation is necessary for a higher fidelity understanding of the electron particle and heat transport even at the low- β pedestal foot in the vicinity of the magnetic separatrix.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Neoclassical transport of tungsten ion bundles in total-f neoclassical gyrokinetic simulations of a whole-volume JET-like plasma

Here, the application of a bundling technique to model the diverse charge states of tungsten impurity species in total-f gyrokinetic simulations is demonstrated. The gyrokinetic bundling method strategically groups tungsten ions of similar charge, optimizing computational efficiency. The initial radial configuration of these bundles and their respective charges are derived from a coronal approximation and the quasi-neutrality of the plasma. A low-density JET H-mode like plasma is simulated using the neoclassical version of XGC across the entire plasma volume, spanning from the magnetic axis to the divertor. An accumulation of tungsten is observed at the pedestal top, as a result of low-Z tungsten ions moving inward from the scrape-off-layer into the core region and high-Z tungsten ions moving outward from the core into the pedestal. This organization of the fluxes cannot be captured by a single tungsten-ion simulation. Large up-down poloidal asymmetries of tungsten form in the pedestal and strongly influence the direction of neoclassical fluxes. The temperature screening effect and its correlation with asymmetries are analyzed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Extending GPU-accelerated Gaussian integrals in the TeraChem software package to f type orbitals: Implementation and applications

Here, the increasing availability of graphics processing units (GPUs) for scientific computing has prompted interest in accelerating quantum chemical calculations through their use. However, the complexity of integral kernels for high angular momentum basis functions often limits the utility of GPU implementations with large basis sets or for metal containing systems. In this work, we report the implementation of f function support in the GPU-accelerated TeraChem software package through the development of efficient kernels for the evaluation of Hamiltonian integrals. The high efficiency of the resulting code is demonstrated through density functional theory (DFT) calculations on increasingly large organic molecules and transition metal complexes, as well as coupled cluster singles and doubles calculations on water clusters. Preliminary investigations into Ni(I) catalysis with DFT and the photochemistry of MnH(CH 3 ) with complete active space self-consistent field are also carried out. Overall, our GPU-accelerated software appears to be well-suited for fast simulation of large transition metal containing systems, as well as organic molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Implicit full-F simulations of neoclassical ion transport

The development of implicit time integration capabilities for axisymmetric full-F continuum simulations of ion neoclassical transport is reported. The approach involves the implicit treatment of the gyrokinetic Vlasov equation coupled to the nonlinear Fokker–Planck collision model in the long-wavelength limit approximation. To facilitate implicit simulations, advanced preconditioning of individual physics operators is developed, and a global multi-physics preconditioner is constructed by adopting an operator splitting methodology. The algorithm is implemented in the finite-volume code COGENT and is applied to study neoclassical transport properties for both the main ion species and the lithium impurity species in the closed-field-line region of the LTX- β tokamak. The implicit COGENT simulations elucidate the role of non-local transport effects, while demonstrating substantial speedup over the corresponding explicit approach.

Dorf, Mikhail [Lawrence Livermore National Laborat↗