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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 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Initial Fermi orbital descriptors for FLOSIC calculations: The quick-FOD method

Fermi orbital descriptors (FODs) play a key role in Fermi-Löwdin orbital self-interaction correction (FLOSIC) calculations used to remove self-interaction from approximate density functionals. Optimal FODs are obtained by minimizing the self-interaction-corrected total energy, and, in this process, identifying initial sets of FODs becomes crucial. Here we propose, implement and test a novel method for automatically initializing FODs, quick-FOD, based on the minimization of an empirical energy expression that involves a Coulomb-like FOD-electron density attraction, an FOD-FOD short-range repulsion, and an exchange-like FOD-density repulsion. Quick-FOD successfully reproduces FOD arrangements in qualitatively good agreement with Lewis theory and with full-fledged FLOSIC calculations.

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

Mechanism of $\mathrm{E}$-bridge formation by various $\mathrm{PAH}$ molecules: A theoretical study

Potential energy surfaces (PES) for dimerization of acepyrene-pyrene, aceanthracene-anthracene, and acenaphthalene-naphthalene were computed by the G3(MP2,CC) and ONIOM2(G3(MP2,CC):B3LYP/6-31G(d)) methods. Close agreement of relative energies of corresponding species along reaction paths for different reactions was found suggesting that the PES for E-bridge formation depends weakly on the number of rings in the interacting monomers. Our results indicate that the reaction rate is controlled by the dynamics of the initial collision, which may depend on the monomer size. The ONIOM approach is proposed as an accurate tool for calculations of PES in large PAH systems being more reliable than various DFT methods.

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

Real-time estimation and control of divertor surface heat flux on the DⅢ-D tokamak

We report Future tokamaks will require robust technologies for the mitigation of heat exhaust onto the plasma-facing components. As a first step towards this development, a system has been developed at DIII-D that estimates and controls in real-time the heat flux to the PFCs. Real-time estimation of the peak power flux from this model-based approach is validated with off-line infra-red measurements for various DIII-D plasma discharges. A nonlinear free-boundary simulation code (GSevolve) is used for simulating the closed loop response and for the off-line determination of the control parameters. The implementation and first experimental results of the application during the DIII-D plasma campaign are reported.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

Backlighter development at the National Ignition Facility (NIF). Zinc to Zirconium

A K-shell X-ray emission from laser-irradiated planar Zn, Ge, Br, and Zr foils was measured at the National Ignition Facility for laser irradiances in the range of 0.6–9.5 × 10 15 W/cm 2 . The incident laser power had a pre-pulse to enhance the laser-to-X-ray conversion efficiency (CE) of a 2–5 ns constant-intensity pulse used as the main laser drive. The measured CE into the 8–16 keV energy band ranged from 0.43% to 2%, while the measured CE into the He-like resonance 1s2–1s2p(1P) and intercombination 1s2–1s2p(3P) transitions, as well as from their 1s2(2s,2p)l–1s2p(2s,2p)l satellite transitions for l = 1, 2, 3, corresponding to the Li-, Be-, and B-like resonances, respectively, ranged from 0.3% to 1.5%. Moreover, absolute and relative CE measurements are consistent with X-ray energy scaling of (hν) -3 to (hν) -5 , where hν is the X-ray energy. The temporal evolution of the broadband X-ray power was similar to the main laser drive for ablation plasmas having a critical density surface.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

The viscosity to entropy ratio: From string theory motivated bounds to warm dense matter

Here, we study the ratio of viscosity to entropy density in Yukawa one-component plasmas as a function of coupling parameter at fixed screening, and in realistic warm dense matter models as a function of temperature at fixed density. In these two situations, the ratio is minimized for values of the coupling parameters that depend on screening, and for temperatures that in turn depend on density and material. In this context, we also examine Rosenfeld arguments relating transport coefficients to excess reduced entropy for Yukawa one-component plasmas. For these cases we show that this ratio is always above the lower-bound conjecture derived from string theory ideas.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Replicating the Z iron opacity experiments on the NIF

Here, X-ray opacity is a crucial factor of all radiation-hydrodynamics calculations, yet it is one of the least validated of the material properties in the simulation codes. Recent opacity experiments at the Sandia Z-machine have shown up to factors of two discrepancies between theory and experiment, casting doubt on the validity of the opacity models. Therefore, a new experimental opacity platform is being developed on the National Ignition Facility (NIF) not only to verify the Z-machine experimental results but also to extend the experiments to other temperatures and densities. The first experiments will be directed towards measuring the opacity of iron at a temperature of ~160 eV and an electron density of ~7 x 10 21 cm -3 . Preliminary experiments on NIF have demonstrated the ability to create a sufficiently bright point backlighter using an imploding plastic capsule and also a hohlraum that can heat the opacity sample to the desired conditions. The first of these iron opacity experiments is expected to be performed in 2017.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Application of laser-driven capacitor-coil to target normal sheath acceleration

A laser-driven accelerator generates protons with tens of MeV in energy by a compact, strong, and transient accelerating electric field produced as a result of laser–plasma interactions at relativistic intensities. In previous studies, two- and three-dimensional particle-in-cell simulations revealed that the application of a kT-level axial magnetic field results in an enhancement of proton acceleration via the target normal sheath acceleration mechanism due to reduced lateral electron divergence and improved electron heating efficiency. An experimental investigation of this scheme on the GEKKO-XII and the LFEX facilities found that the number and maximum energy of the accelerated protons decreased with increasing the temporal delay between the pulse driving the external magnetic-field and the pulse accelerating the protons, contrary to the theoretical and numerical expectations. Finally, we identify sources responsible for the degradation of the proton beam performance and we propose an alternative experimental setup to mitigate the degradation in future experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

A fast approximation to supershell partition functions

A formula for supershell partition functions, which play a major role in the Super Transition Array approach to radiative-opacity calculations, is derived as a functional of the distribution of energies within the supershell. It consists in an alternative expansion for an arbitrary number of electrons or holes which also allows for quick approximate evaluations with truncated number of terms in the expansion.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Second-order spectral line shift comparisons

The second-order spectral line width formulae from the projection operator and kinetic theory methods were recently compared. It was shown that a systematic expansion of the projection operator width expression including initial correlations formally agrees with the second-order kinetic theory result. It is now shown that the second-order dynamic shifts are also formally the same. The static shifts, however, differ due to an ad hoc treatment of electron-electron correlations in the projection operator method. The approximation is necessary in order to screen the radiator-electron interactions. The differences, however, are expected to be small. Finally, the results suggest using the rigorous and more compact second-order width and shift expressions from the kinetic theory method as the starting point for spectral line shape calculations. At line center, however, the projection operator second-order expression for the width and shift simplifies and reduces to the kinetic theory result.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Single-photon photoionization of oxygen-like Ne III

Here, we offer a theoretical and experimental study of the single-photon photoionization of Ne III. The high photon flux and the high-resolution capabilities of the Advanced Light Source at the LBNL were employed to measure absolute photoionization cross sections. The resulting spectrum has been benchmarked against high accuracy relativistic Breit-Pauli R-matrix calculations. Additionally, a large close-coupling wave function expansion which comprises up to 58 fine-structure levels of the residual ion Ne IV of configurations 2 s 2 2 p 3 , 2 s 2 p 4 , 2 p 5 , 2 s 2 2 p 2 3 s , 2 s 2 2 p 2 3 p and 2 s 2 2 p 2 3 d was included. A complete identification of the measured features was achieved by considering seven low-lying levels of Ne III. We found that the photoionization cross-section ( σ PI ) exhibits the presence of prominent resonances in the lowenergy region near the ionization thresholds that correspond to low-lying levels. These include highpeak narrow resonances with almost zero background introduced by relativistic effects. However, there does not exist a significant contribution to σ PI from relativistic effects at the high-energy interval of the present study.

32.30.Rj↗
DOE OSTI2021

Exploring the elastic and electronic properties of chromium molybdenum diboride alloys

We perform first-principles calculations to study the structural, mechanical, thermal, electronic, and magnetic properties of Cr 1-x Mo x B 2 for x = 0.25, 0.33, 0.50, 0.67 and 0.75. Based on structural search methods, we determine the ground-state structure for each concentration. The ternaries are either monoclinic (x = 0.25, 0.75) or trigonal (x = 0.33, 0.50, 0.67). The calculated mechanical properties reveal that the strength of Cr 1-x Mo x B 2 is maximized for x = 0.50. Cr 0.5 Mo 0.5 B 2 exhibits excellent mechanical properties (B = 298 GPa, Y = 558 GPa, G = 235 Gpa, ν = 0.19, H v =27 GPa), surpassing those of β-MoB 2 at a lower cost. All of these ternaries are hard alloys with Vickers hardness greater than 24 GPa. Chemical bonding analysis demonstrates that the strength of the new compounds is related to the alternating planar and buckled B-B layers, as well as the strong TM-B bonds. Finally, the enhanced strength of Cr 0.5 Mo 0.5 B 2 is a consequence of the high density of strong interlayer Cr-Mo metallic bonds around the Fermi level.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Abiotic phosphorus recycling from adsorbed ribonucleotides on a ferrihydrite-type mineral: Probing solution and surface species

Iron (Fe) (oxyhydr)oxide minerals, which are amongst most reactive minerals in soils and sediments, are known to exhibit strong adsorption of inorganic phosphate (P i ) and organophosphate (P o ) compounds. Beyond synthetic P o compounds, much still remains unknown about the reactivity of these minerals to transform naturally-occurring P o compounds to P i , particularly with respect to solution versus surface speciation of P o hydrolysis. To investigate this reactivity with a ferrihydrite-type mineral and ribonucleotides, we employed high-resolution liquid chromatography-mass spectrometry (LC-MS), X-ray absorption near-edge structure (XANES), Fourier-transform infrared (FTIR) spectroscopy, and molecular modeling. Kinetic experiments were conducted with the mineral (1 g L -1 ) reacted with adenosine monophosphate, diphosphate, or triphosphate (respectively AMP, ADP, ATP; 50 µM). Analysis of solution organic species by LC-MS implied that only adsorption occurred with AMP and ADP but both adsorption and dephosphorylation of ATP were evident. Maximum adsorption capacities per gram of mineral were 40.6 ± 0.8 µmol AMP, 35.7 ± 1.6 µmol ADP, and 10.9 ± 1.0 µmol ATP; solution dephosphorylated by-products accounted for 15% of initial ATP. Subsequent XANES analysis of the surface species revealed that 16% of adsorbed AMP and 30% of adsorbed ATP were subjected to dephosphorylation, which was not fully quantifiable from the solution measurements. Molecular simulations predicted that ADP and ATP were complexed mainly via the phosphate groups whereas AMP binding also involved multiple hydrogen bonds with the adenosine moiety; our FTIR data confirmed these binding confirmations. Lastly, our findings thus imply that specific adsorption mechanisms dictate the recycling and subsequent trapping of Pi from ribonucleotide-like biomolecules reacted with Fe (oxyhydr)oxide minerals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

A Monte Carlo algorithm for degenerate plasmas

A procedure for performing Monte Carlo calculations of plasmas with an arbitrary level of degeneracy is outlined. It has possible applications in inertial confinement fusion and astrophysics. Degenerate particles are initialised according to the Fermi–Dirac distribution function, and scattering is via a Pauli blocked binary collision approximation. The algorithm is tested against degenerate electron–ion equilibration, and the degenerate resistivity transport coefficient from unmagnetised first order transport theory. The code is applied to the cold fuel shell and alpha particle equilibration problem of inertial confinement fusion.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Manufactured solutions for the three-dimensional Euler equations with relevance to Inertial Confinement Fusion

We present a set of manufactured solutions for the three-dimensional (3D) Euler equations. The purpose of these solutions is to allow for code verification against true 3D flows with physical relevance, as opposed to 3D simulations of lower-dimensional problems or manufactured solutions that lack physical relevance. Of particular interest are solutions with relevance to Inertial Confinement Fusion (ICF) capsules. While ICF capsules are designed for spherical symmetry, they are hypothesized to become highly 3D at late time due to phenomena such as Rayleigh–Taylor instability, drive asymmetry, and vortex decay. ICF capsules also involve highly nonlinear coupling between the fluid dynamics and other physics, such as radiation transport and thermonuclear fusion. The manufactured solutions we present are specifically designed to test the terms and couplings in the Euler equations that are relevant to these phenomena. Example numerical results generated with a 3D Finite Element hydrodynamics code are presented, including mesh convergence studies.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Multilevel Monte Carlo simulation of Coulomb collisions

We present a new, for plasma physics, highly efficient multilevel Monte Carlo numerical method for simulating Coulomb collisions. The method separates and optimally minimizes the finite-timestep and finite-sampling errors inherent in the Langevin representation of the Landau–Fokker–Planck equation. It does so by combining multiple solutions to the underlying equations with varying numbers of timesteps. For a desired level of accuracy ε, the computational cost of the method is O(ε{sup −2}) or O(ε{sup −2}(lnε){sup 2}), depending on the underlying discretization, Milstein or Euler–Maruyama respectively. This is to be contrasted with a cost of O(ε{sup −3}) for direct simulation Monte Carlo or binary collision methods. We successfully demonstrate the method with a classic beam diffusion test case in 2D, making use of the Lévy area approximation for the correlated Milstein cross terms, and generating a computational saving of a factor of 100 for ε=10{sup −5}. We discuss the importance of the method for problems in which collisions constitute the computational rate limiting step, and its limitations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Implementation of a hybrid particle code with a PIC description in r–z and a gridless description in ϕ into OSIRIS

For many plasma physics problems, three-dimensional and kinetic effects are very important. However, such simulations are very computationally intensive. Fortunately, there is a class of problems for which there is nearly azimuthal symmetry and the dominant three-dimensional physics is captured by the inclusion of only a few azimuthal harmonics. Recently, it was proposed [1] to model one such problem, laser wakefield acceleration, by expanding the fields and currents in azimuthal harmonics and truncating the expansion. The complex amplitudes of the fundamental and first harmonic for the fields were solved on an r–z grid and a procedure for calculating the complex current amplitudes for each particle based on its motion in Cartesian geometry was presented using a Marder's correction to maintain the validity of Gauss's law. In this paper, we describe an implementation of this algorithm into OSIRIS using a rigorous charge conserving current deposition method to maintain the validity of Gauss's law. We show that this algorithm is a hybrid method which uses a particles-in-cell description in r–z and a gridless description in ϕ. We include the ability to keep an arbitrary number of harmonics and higher order particle shapes. Examples for laser wakefield acceleration, plasma wakefield acceleration, and beam loading are also presented and directions for future work are discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗