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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 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Experimental evaluation of the response of micro-channel plate detector to ions with 10s of MeV energies

The absolute calibration of a microchannel plate (MCP) assembly using a Thomson spectrometer for laser-driven ion beams is described. In order to obtain the response of the whole detection system to the particles’ impact, a slotted solid state nuclear track detector (CR-39) was installed in front of the MCP to record the ions simultaneously on both detectors. The response of the MCP (counts/particles) was measured for 5–58 MeV carbon ions and for protons in the energy range 2–17.3 MeV. The response of the MCP detector is non-trivial when the stopping range of particles becomes larger than the thickness of the detector. Protons with energies E ≳ 10 MeV are energetic enough that they can pass through the MCP detector. Quantitative analysis of the pits formed in CR-39 and the signal generated in the MCP allowed to determine the MCP response to particles in this energy range. Moreover, a theoretical model allows to predict the response of MCP at even higher proton energies. This suggests that in this regime the MCP response is a slowly decreasing function of energy, consistently with the decrease of the deposited energy. These calibration data will enable particle spectra to be obtained in absolute terms over a broad energy range.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

Three-dimensional kinetic modeling of streamer propagation in a nitrogen/helium gas mixture

A fully resolved kinetic model (Particle-in-Cell and Direct Simulation Monte Carlo for particle/photon collisions) of a near atmospheric pressure ionization wave is presented here. Fully resolving the required numerical spatial (sub-um) and temporal scales (tens of fs) for atmospheric pressure discharges in three dimensions is still a challenging task on modern super computers. To keep the overall problem tractable, the total number of elements are reduced by only simulating a 10 degree wedge rather than a full 360 degree geometry. The ionization wave is generated in a needle-plane configuration with a gap size of 250 um and a background of nitrogen and helium gas. A voltage of 1500 V is applied to the anode and an initial electron and ion density of 10 9 cm 3 is seeded in a region near the anode electrode tip and extending towards the cathode. As these initial electrons are swept away, photoionization and photoemission create new electrons and allow the ionization front to propagate towards the cathode. Results from the 90% N 2 , 10% He discharge indicate that photoionization has minimal impact on plasma formation processes and cathode photoemission is the dominant mechanism for new electrons. In the 90% He, 10% N 2 discharge case, however, photoionization likely has an impact as the observed locations of photoionization occur far enough away from the ionization front to allow for sufficient avalanche processes that contribute to the propagation of the ionization wave. Additionally, the electron energy distribution functions in the 90% He, 10% N 2 case indicate that there is less energy loss to the low lying molecular N 2 electronic states as well as the vibrational and rotational modes. This leads to higher electron energies and faster plasma development times of ~0.4 ns for the 90% He, 10% N 2 case, and ~1.5 ns for the 90% N 2 , 10% He case. In addition to analysis of the ionization wave results, the overall challenges associated with simulations near atmospheric pressure discharges in three dimensions are discussed, including the limitations of the 10 degree wedge that produces, at least qualitatively, minimal 3D effects.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

Computational Approaches for the Dynamics of Structure Formation in Self-Assembling Polymeric Materials

Polymeric materials can assemble into a multitude of intricate nanoscale morphologies whose free energy differs by only a fraction of the thermal energy per molecule. Such small free-energy differences pose a challenge for modeling and simulation but also offer exciting opportunities to direct the assembly of such materials into morphologies that do not correspond to those of equilibrium bulk structures. Over the past decade, significant progress has been achieved in our ability to guide their self-assembly through the use of confinement, topographical or chemical patterns, and electric fields. In contrast, approaches to guide self-assembly by tailoring the dynamics of structure formation have received less attention. Finally, this review discusses opportunities and challenges of recently developed computational strategies to predict the dynamics of self-assembly of polymeric materials on the basis of the underlying free-energy landscape.

36 MATERIALS SCIENCE↗
DOE OSTI2016

AstroSat/LAXPC reveals the high-energy variability of GRS 1915+105 in the χ class

We present the first quick look analysis of data from nine AstroSat's Large Area X-ray Proportional Counter (LAXPC) observations of GRS 1915+105 during 2016 March when the source had the characteristics of being in the Radio-quiet χ class. We find that a simple empirical model of a disk blackbody emission, with Comptonization and a broad Gaussian Iron line can fit the time-averaged 3–80 keV spectrum with a systematic uncertainty of 1.5% and a background flux uncertainty of 4%. A simple dead time corrected Poisson noise level spectrum matches well with the observed high-frequency power spectra till 50 kHz and as expected the data show no significant high-frequency (>20 Hz) features. Energy dependent power spectra reveal a strong low-frequency (2–8 Hz) quasi-periodic oscillation and its harmonic along with broadband noise. The QPO frequency changes rapidly with flux (nearly 4 Hz in ∼5 hr). With increasing QPO frequency, an excess noise component appears significantly in the high-energy regime (>8 keV). At the QPO frequencies, the time-lag as a function of energy has a non-monotonic behavior such that the lags decrease with energy till about 15–20 keV and then increase for higher energies. These first-look results benchmark the performance of LAXPC at high energies and confirms that its data can be used for more sophisticated analysis such as flux or frequency-resolved spectro-timing studies.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1986

A study of target heating in low-energy ion-beam processing

A bonded thermocouple approach is employed to accurately determine semiconductor surface heating profiles as a function of energy, position, and gas species in a high-current low-energy ion beam etching system. The total beam current is kept at 200 mA and the extractor voltage at 300 V. It is found that the ionic species, the radial position in the ion beam, and the kinetic energy of the ions, all of which effect the ion current density, must be taken into account in recording the temperature rise of the bombarded surface. It is also noted that the occurrence of this temperature rise is dependent on the thermal contacts and heat sinking.

Ringel, S. A.↗
NASA NTRS1997

Absolute Calibration of the AXAF Telescope Effective Area

The prelaunch calibration of AXAF encompasses many aspects of the telescope. In principle, all that is needed is the complete point response function. This is, however, a function of energy, off-axis angle of the source, and operating mode of the facility. No single measurement would yield the entire result. Also, any calibration made prior to launch will be affected by changes in conditions after launch, such as the change from one g to zero g. The reflectivity of the mirror and perhaps even the detectors can change as well, for example by addition or removal of small amounts of material deposited on their surfaces. In this paper, we give a broad view of the issues in performing such a calibration, and discuss how they are being addressed in prelaunch preparation of AXAF. As our title indicates, we concentrate here on the total throughput of the observatory. This can be thought of as the integral of the point response function, i.e. the encircled energy, out ot the largest practical solid angle for an observation. Since there is no standard x-ray source in the sky whose flux is known to the -1% accuracy we are trying to achieve, we must do this calibration on the ground. we also must provide a means for monitoring any possible changes in this calibration from pre-launch until on-orbit operation can transfer the calibration to a celestial x-ray source whose emission is stable. In this paper, we analyze the elements of the absolute throughput calibration, which we call Effective Area. We review the requirements for calibrations of components or subsystems of the AXAF facility, including mirror, detectors, and gratings. We show how it is necessary to calibrate this ground-based detection system at standard man-made x-ray sources, such as electron storage rings. We present the status of all these calibrations, with indications of the measurements remaining to be done, even though the measurements on the AXAF flight optics and detectors will have been completed by the time this paper is presented. We evaluate progress toward the goal of making 1% measurements of the absolute x-ray flux from astrophysical sources, so that comparisons can be made with their emission at other wavelengths, in support of observations such as the Sunyaev-Zeldovitch effect, which can give absolute distance measurements independent of the traditional distance measuring techniques in astronomy.

Kellogg, E.↗
DOE OSTI2019

Monte Carlo Second- and Third-Order Many-Body Green’s Function Methods with Frequency-Dependent, Nondiagonal Self-Energy

We fully develop the Monte Carlo many-body Green’s function (MC-GF) method with the following enhancements: (1) The truncation order of the perturbation expansion of the Dyson self-energy is raised from the second order (MC-GF2) to the third order (MC-GF3) with the aid of a computerized procedure to enumerate and transform all 84 third-order Goldstone diagrams into Monte Carlo integrable expressions and then into central processing unit (CPU)/graphical processing unit (GPU)-parallel computer codes. (2) An efficient algorithm is proposed that computes all off-diagonal and diagonal elements of the MC-GF2 and MC-GF3 self-energy matrices by common subexpression elimination. (3) The frequency-independent approximation is lifted by introducing a method that computes frequency derivatives of the MC-GF2 and MC-GF3 self-energies up to any arbitrarily high order at nearly no additional computational cost. (4) The imaginary-time integration in the Laplace-transformed expressions of the self-energy is carried out stochastically (instead of using a quadrature in the previous implementations), resulting in a 50- to 200-fold speedup. (5) The efficiency of the redundant-walker convergence acceleration scheme is analyzed numerically, and the guidelines are established to select an optimal number of walkers for maximal efficiency. When such an optimal number is used, the cost per sample is constant of molecular size on either many CPUs or many GPUs. (6) The computational cost to obtain a binding energy within a given statistical uncertainty is observed to increase as (tentatively) O(n 4 ) and O(n 5 ) of molecular size (n is the number of electrons) with and without the diagonal approximation, respectively, as opposed to O(n 5 ) and O(n 6 ) of the corresponding deterministic algorithms. With this method applied to the electron binding energies of C 60 , we show that the third-order corrections to the self-energies are much greater in electron binding energies than in ground-state energies. As a result, they display a sign of oscillatory convergence toward experimental results, not necessarily improving the agreement with increasing perturbation order, justifying MC-GF3 and motivating even higher-order methods.

Algorithms↗
DOE OSTI2023

Multiconfiguration Pair-Density Functional Theory for Vertical Excitation Energies in Actinide Molecules

Modeling actinides with electronic structure theories is challenging because these systems present a strong ligand field and metal–ligand covalency. Here, we systematically investigate the effectiveness of pair-density functional theory (PDFT) for the calculation of vertical excitation energies in An(III), [An III Cl 6 ] 3– , and [An VI O 2 ] 2+ (An = U, Np, Pu, and Am). We compare the performance of PDFT, hybrid PDFT, and multistate PDFT with traditional active-space methods followed by perturbation theory, like multistate CASPT2, and with experimental data. Overall, multistate PDFT gives quantitative agreement with multistate CASPT2 at a significantly reduced computational cost.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Isospin composition of fission barriers

We employ a microscopic method to study how isospin affects the fission potential of 240 Pu. Our approach uses constrained Hartree-Fock theory (CHF) which allows us to separately investigate the isoscalar and isovector properties of the nuclear energy density functional (EDF). By analyzing the isoscalar and isovector components of the EDF along the fission path we can assess the isovector contribution to fission barriers. Here, we study this effect for the fully adiabatic path to scission. The isovector component of the fission potential is found to increase in magnitude as the nucleus evolves towards scission, exemplifying the importance of stringent constraints on the isovector sector of the nuclear EDF for reliable predictions of fission properties.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Unraveling the intrinsic atomic physics behind x-ray absorption line shifts in warm dense silicon plasmas

Here, we present a novel free-energy density functional theory (DFT)-based methodology for optical property calculations of warm dense matter to cover a wide range of thermodynamic conditions and photon energies including the entire x-ray range. It uses Mermin–Kohn–Sham density functional theory with exchange-correlation (XC) thermal effects taken into account via a fully temperature dependent generalized gradient approximation XC functional. The methodology incorporates a combination of the ab initio molecular dynamics (AIMD) snapshotted Kubo–Greenwood optic data with a single-atom in simulation cell calculations to close the photon energy gap between the L and K edges and extend the K-edge tail toward many-keV photon energies. This gap arises in the standard scheme due to a prohibitively large number of bands required for the Kubo–Greenwood calculations with AIMD snapshots. Kubo–Greenwood data on snapshots provide an accurate description of optic properties at low photon frequencies slightly beyond the L-edge and x-ray absorption near edges structure (XANES) spectra, while data from periodic calculations with single atoms cover the tail regions beyond the edges. To demonstrate its applicability to mid-Z materials where the standard DFT-based approach is not computationally feasible, we have applied it to opacity calculations of warm dense silicon plasmas. These first-principles calculations revealed a very interesting phenomon of red-to-blue shift in K–L (1s → 2p) and K-edge absorptions along both isotherm and isochore, which are absent in most continuum-lowering models of traditional plasma physics. This new physics phenomenon can be attributed to the underlying competition between the screening of deeply bound core electrons and the screening of outer-shell electrons caused by warm-dense-plasma conditions. We further demonstrate that the ratio of 1s → 2p to the K-edge x-ray absorptions can be used to characterize warm-dense-plasma conditions. Eventually, based on our absorption calculations, we have established a first-principles opacity table (FPOT) for silicon in a wide range of material densities and temperatures.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Formation energy puzzle in intermetallic alloys: Random phase approximation fails to predict accurate formation energies

We performed density functional calculations to estimate the formation energies of intermetallic alloys. We used two semilocal approximations, the generalized gradient approximation (GGA) by Perdew-Burke- Ernzerhof (PBE) and the strongly constrained and appropriately normed (SCAN) meta-GGA. In addition, we utilized two nonlocal DFT functionals, the hybrid HSE06, and the state-of-the-art random phase approximation (RPA). The nonlocal functionals such as HSE06 and RPA yield accurate formation energies of binary alloys with completely-filled d-band metals, where semilocal functionals underperform. The accuracy at the nonlocal functionals is greatly reduced when a partially-filled d-band metal is present in an alloy, while PBE-GGA outperforms in these cases. We show that the accurate prediction of formation energies by any DFT method depends on its ability to predict the accurate electronic properties, e.g., valence d-band contribution to the density of states (DOS). The SCAN meta-GGA often corrects the PBE-DOS, however, it does not provide accurate formation energies compared to PBE. This is assumed to be due to the lack of proper error cancellation that should be expected due to the similar bulk nature of both alloys and their constituents, which may improve with the modification of meta-GGA ingredients. RPA yields too negative formation energies of alloys with partially-filled d-band metals. RPA results can be corrected by restoring the exchange-correlation kernel, thereby improving the short-range electron-electron correlation in metallic densities.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Auxiliary function approach for determining symmetry energy at suprasaturation densities

Nuclear symmetry energy E sym (ρ) at density ρ is normally expanded or simply parameterized as a function of χ = (ρ – ρ 0 )/3ρ 0 in the form of Esym(ρ) ≈ S + Lχ + 2 –1 K sym χ 2 + 6 –1 J sym χ 3 + … using its magnitude S, slope L, curvature K sym and skewness J sym at the saturation density ρ0 of nuclear matter. Much progress has been made in recent years in constraining especially the S and L parameters using various terrestrial experiments and astrophysical observations. Furthermore, such kind of expansions/parameterizations do not converge at supra-saturation densities where χ is not small enough, hindering an accurate determination of high-density E sym (ρ) even if its characteristic parameters at ρ0 are all well determined by experiments/observations. By expanding the E sym (ρ) in terms of a properly chosen auxiliary function Π sym (χ,Θ sym ) with a parameter Θsym fixed accurately by an experimental E sym (ρ r ) value at a reference density ρr, we show that the shortcomings of the χ-expansion can be completely removed or significantly reduced in determining the high-density behavior of E sym (ρ). In particular, using two significantly different auxiliary functions, we show that the new approach effectively incorporates higher χ-order contributions and converges to the same E sym (ρ) much faster than the conventional χ-expansion at densities ≲3ρ 0 . Several quantitative demonstrations using Monte Carlo simulations are given.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Investigating the effects of electron bounce-cyclotron resonance on plasma dynamics in capacitive discharges operated in the presence of a weak transverse magnetic field

Recently, Patil et al. [Phys. Rev. Res. 4, 013059 (2022)] have reported the existence of an enhanced operating regime when a low-pressure (5 mTorr) capacitively coupled discharge (CCP) is driven by a very high radio frequency (60 MHz) source in the presence of a weak external magnetic field applied parallel to its electrodes. Their particle-in-cell simulations show that a significantly higher bulk plasma density and ion flux can be achieved at the electrode when the electron cyclotron frequency equals half of the applied radio frequency for a given fixed voltage. In the present work, we take a detailed look at this phenomenon and further delineate the effect of this “electron bounce-cyclotron resonance (EBCR)” on the electron and ion dynamics of the system. We find that the ionization collision rate and stochastic heating are maximum under resonance condition. The electron energy distribution function also indicates that the population of tail-end electrons is highest for the case where EBCR is maximum. Formation of electric field transients in the bulk plasma region is also seen at lower values of applied magnetic field. Finally, we demonstrate that the EBCR-induced effect is a low-pressure phenomenon and weakens as the neutral gas pressure increases. The potential utility of this effect to advance the operational performance of CCP devices for industrial purposes is discussed in this report.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Partially Ionized Plasma Physics and Technological Applications

Partially ionized plasma physics has attracted increased attention recently due to numerous technological applications made possible by the increased sophistication of computer modelling, the depth of the theoretical analysis, and the technological applications to a vast field of manufacturing for computer components. Partially ionized plasma is characterized by a significant presence of neutral particles in contrast to the fully ionized plasma. The theoretical analysis is based upon solutions of the kinetic Boltzmann equation, yielding the non-Maxwellian electron energy distribution function (EEDF), thereby emphasizing the difference with a fully ionized plasma. The impact of the effect on discharges in inert and molecular gases is described in detail, yielding the complex nonlinear phenomena resulting in plasma selforganization. A few examples of such phenomena are given, including the non-monotonic EEDFs in the discharge afterglow in a mixture of argon with the molecular gas NF3; the explosive generation of cold electron populations in capacitive discharges, hysteresis of EEDF in inductively coupled plasmas. Recently, highly advanced computer codes were developed in order to address the outstanding challenges in plasma technology. These developments are briefly described in general terms.

non-Maxwellian electron energy distribution functi↗
DOE OSTI2020

High-energy ballistic electrons in low-pressure radio-frequency plasmas

This study demonstrates the presence of a small number of high-energy ballistic electrons (HEBEs) that originate from secondary electrons in low-pressure radio-frequency (rf) plasmas. The kinetic behaviors of the HEBEs are illustrated through electron energy probability functions from the fully kinetic particle-in-cell simulations, showing two wavy high-energy tails and two bifurcations during one rf cycle. Test-particle simulations and a semi-analytical method associated with nonlocal electron kinetics are performed to characterize the HEBE trajectories, which reveal the ballistic nature of the HEBEs and their typical bouncing features between the rf sheaths. Parameter dependence of the HEBEs on the discharge conditions (e.g., gas pressure, gap distance, and rf frequency) are identified, which is relevant to the plasma collisionality. With a pronounced presence of HEBEs, the overall impacts of the secondary electron emission on discharge parameters, such as electron power absorption and ionization rate, are also illustrated.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Phase transitions in core-collapse supernova matter at sub-saturation densities

Phase transitions in hot, dense matter in the collapsing cores of massive stars have an important impact on the core-collapse supernova mechanism as they absorb heat, disrupt homology, and so weaken the developing shock. We perform a three-dimensional, finite temperature Skyrme-Hartree-Fock (SHF) study of inhomogeneous nuclear matter to determine the critical density and temperature for the phase transition between the pasta phase and homogeneous matter and its properties. We employ four different parametrizations of the Skyrme nuclear energy-density functional, SkM*, SLy4, NRAPR, and SQMC700, which span a range of saturation-density symmetry energy behaviors constrained by a variety of nuclear experimental probes. For each of these interactions we calculate free energy, pressure, entropy, and chemical potentials in the range of particle number densities where the nuclear pasta phases are expected to exist, 0.02–0. 12 fm -3 , temperatures 2–8 MeV, and a proton fraction of 0.3. We find unambiguous evidence for a first-order phase transition to uniform matter, unsoftened by the presence of the pasta phases. No conclusive signs of a first-order phase transition between the pasta phases is observed, and it is argued that the thermodynamic quantities vary continuously right up to the first-order phase transition to uniform matter. We compare our results with thermodynamic spinodals calculated using the same Skyrme parametrizations, finding that the effect of short-range Coulomb correlations and quantum shell effects included in our model leads to the pasta phases existing at densities up to 0. 01 fm -3 above the spinodal boundaries, thus increasing the transition density to uniform matter by the same amount. The transition density is otherwise shown to be insensitive to the symmetry energy at saturation density within the range constrained by the concordance of a variety of experimental constraints, and can be taken to be a well determined quantity.

79 ASTRONOMY AND ASTROPHYSICS↗