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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Estimating ionization states and continuum lowering from ab initio path integral Monte Carlo simulations for warm dense hydrogen

Warm dense matter (WDM) is an active field of research, with applications ranging from astrophysics to inertial confinement fusion. Ionization degree and continuum lowering are important quantities to understand how materials behave under these conditions, but can be difficult to diagnose since experimental campaigns are limited and often require model-dependent analysis. This is especially true for hydrogen, which has a comparably low scattering cross section, making high-quality data particularly difficult to obtain. Consequently, building equation of state tables often relies on simulations in combination with untested approximations to extract properties from experiments. Here, we investigate an approach for extracting the ionization potential depression and ionization degree—quantities which are otherwise not directly accessible from the physical model—from first-principles path integral Monte Carlo (PIMC) simulations utilizing a chemical model. In contrast to experimental measurements, where noise and nonequilibrium effects add to the uncertainty of the inferred parameters, PIMC simulations provide a clean signal with well-defined thermodynamic conditions. Comparisons against commonly used models show a qualitative agreement, but we find deviations primarily for the high-density and high-temperature cases. We also demonstrate the decreasing sensitivity of the dynamic structure factor with respect to both ionization and continuum lowering for increasing scattering angles in x-ray Thomson scattering experiments. Our work has important implications for the design of future experiments, but also offers qualitative understanding of structure factors and the imaginary-time correlation function obtained from first-principles quantum Monte Carlo simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Probing atomic physics at ultrahigh pressure using laser-driven implosions

Abstract Spectroscopic measurements of dense plasmas at billions of atmospheres provide tests to our fundamental understanding of how matter behaves at extreme conditions. Developing reliable atomic physics models at these conditions, benchmarked by experimental data, is crucial to an improved understanding of radiation transport in both stars and inertial fusion targets. However, detailed spectroscopic measurements at these conditions are rare, and traditional collisional-radiative equilibrium models, based on isolated-atom calculations and ad hoc continuum lowering models, have proved questionable at and beyond solid density. Here we report time-integrated and time-resolved x-ray spectroscopy measurements at several billion atmospheres using laser-driven implosions of Cu-doped targets. We use the imploding shell and its hot core at stagnation to probe the spectral changes of Cu-doped witness layer. These measurements indicate the necessity and viability of modeling dense plasmas with self-consistent methods like density-functional theory, which impact the accuracy of radiation transport simulations used to describe stellar evolution and the design of inertial fusion targets.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2026

Plasma screening in mid-charged ions observed by K-shell line emission

Dense plasma environment affects the electronic structure of ions via variations of the microscopic electrical fields, also known as plasma screening. This effect can be either estimated by simplified analytical models, or by computationally expensive and to date unverified numerical calculations. We have experimentally quantified plasma screening from the energy shifts of the bound-bound transitions in matter driven by the x-ray free electron laser (XFEL). This was enabled by identification of detailed electronic configurations of the observed Kα, Kβ and Kγ lines. This work paves the way for improving plasma screening models including connected effects like ionization potential depression and continuum lowering, which will advance the understanding of atomic physics in the Warm Dense Matter regime.

Physics - Plasma 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 OSTI2021

Opacity Table Generation

Radiation opacity is a key property of material systems which describes the absorption and scattering of photons. Such processes are an important part of energy transport, diagnostics, and astrophysical phenomena. Recent experiments in iron opacity and continuum lowering have sparked renewed interest in and careful vetting of opacity models. Even within the local thermodynamic equilibrium approximation, opacity varies over a large parameter space: material, temperature, density, and energy. Opacity tables that span wide regimes of this parameter space are of prime importance to radiation-hydrodynamics codes. Accurate opacity calculations cannot be achieved inline during a radiation hydrodynamics simulation since they involve accounting for all possible electron transitions of all important atomic states of a thermal ensemble. Livermore’s current framework utilizes precalculated tables at many densities, temperatures, and energies. Last year, the opacity theory team completed an L2 milestone concerning the development of a new code, Opus, which served the dual purpose of creating a modern code infrastructure and version control as well as the basis for training new members of that team, a critical need as key members near or are passed retirement. For the current L2 milestone, we exercised and validated Opus on three elements: boron, carbon, and nitrogen, which have few enough electrons to allow a careful convergence study over many input parameters. Here, we report on the production of new tables, show their convergence with respect to important parameters, state some of their limitations, and document a mostly automated production process. In this section, we address the milestone completion criteria, found on the title page and the subsection headings. In section 2, we validate Opus against Tycho and compare with TabOp and Atomic. Section 3 details some of the physics implemented in Opus and relevant to this report. We then cover details of the density-temperature grid in section 4 and do a spectral comparison between different parameter settings and different codes in section 5. After summarizing these results in section 6, we give instructions how to run the opacity table scripts in appendix A and document the scripts and input/output files in appendix B.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1990

A composition comparison between comets P/Halley and P/Brorsen-Metcalf

The appearance of comet Brorsen-Metcalf in 1989 following only a few years on the heels of comet Halley in 1986 gave an unusual opportunity to compare two comets of similar orbital elements but potentially different physical and chemical characteristics. Photometric spectral data were acquired for Brorsen-Metcalf on two dates: 13 July 1989 and 2 August 1989. The observations were performed with the 154 cm Catalina Telescope of the University of Arizona Observatories. The spectrum for 13 July 1989 is compared to a Halley spectrum. The general appearance of the spectra is very similar, both comets showing emission due to C2, NH2, OI(D-1), and CN. Neither displays any emission features that are exclusive to only one of the two. Since water is now reasonably well established as the major driving force in the activity of a comet, the H2O production rate for comet Brorsen-Metcalf was calculated. The relative ratios between the production rates of the various species obtained from the data are presented. Results are summarized in tabular form. All species are compared to the H2O production rate of the two comets. The results indicate that C2 originates from an extended source of dust particles or small polymers in addition to parent molecules. The lower production rates of C2 and CN in Brorsen-Metcalf correlate well with both the lower dust production and their smaller increase as the comet approaches the sun. Even without a mode, the spectroscopic observations of Brorsen-Metcalf allowed significant compositional conclusions to be drawn. The NH2 abundance is lower by about a factor of three which appears to be independent of heliocentric distance. Both C2 and CN are less abundant in Brorsen-Metcalf than in Halley and do not seem to participate as much in the strong increase as the comet approaches the sun. The lower H2O production rate implies that the active surface area of the comet Brorsen-Metcalf is much smaller, or equivalently the comet as a whole is much smaller. The substantially lower continuum level for Brorsen-Metcalf cannot readily be explained by smaller or larger active surface area, and must be intrinsic to the comet's embedded dust-to-ice ratio, or to an overall smaller-sized dust grain population.

Disanti, Michael A.↗
NASA NTRS2006

Understanding the Continuum Spectra of Short Soft Gamma Repeater Bursts

The spectra of short soft gamma repeater (SGR) bursts at photon energies above -15 keV are often well described by an optically thin thermal bremsstrahlung model (i.e., F(E) - E^-1 * exp(-E/kT) ) with kT=20-40 keV. However, the spectral shape burst continuum at lower photon energies (down to -2 keV) is not well established. It is important to better understand the SGR burst spectral properties at lower energies since inadequate description of the burst spectral continuum could lead to incorrect conclusions, such as existence of spectral lines. Here, we present detailed spectral investigations (in 2-200 keV) of 163 bursts from SGR 1806-20, all detected with Rossi X-ray Timing Explorer during the 2004 active episode that included the giant flare on 27 December 2004. We find that the great majority of burst spectra are well represented by the combination of a blackbody plus a OTTB models.

Gogus, Ersin↗
NASA NTRS1988

The size of the z = 0.437 H I absorption region toward the QSO 3C 196

VLBI spectral line observations made at the frequency of the z = 0.437 H I absorption line toward the extended radio QSO 3C 196 demonstrate that the absorption does not occur against the more compact continuum structure in this object. Apparently the H I absorption line results from absorption of the lower brightness continuum emission by an intervening cloud with an angular diameter which must be greater than 0.63 arcsec. For a standard cosmology, this corresponds to a linear extent greater than 2.25 kpc. For a spherical cloud, the mass of absorbing gas is near 7 x 10 to the 7th solar masses. Thus this particular QSO absorbing cloud is surprisingly large and massive.

Brown, R. L.↗
DOE OSTI2024

Toward constraint of ionization-potential depression models in a convergent geometry

We demonstrate the value of inner-shell x-ray absorption spectroscopy for dense-plasma atomic physics and explore the coupling between constraint of the thermodynamic state and constraint of ionization-potential depression models. Synthetic K-shell absorption spectra are generated along a radius from a point-like core and analyzed using different ionization-potential depression models. Within this synthetic analysis framework, we identify plasma conditions (T e = 400 eV, ρ = 40g/cm 3 ) accessible by spherical implosions where K-shell absorption spectra discriminate between models if the material temperature is measured to a precision of 20%. The analysis is extensible to a finite-sized core and can be used to guide future studies of ionization-potential depression, informing material and radiative properties of matter in fusion plasmas and stellar interiors.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

A superconfiguration calculation of opacity with consistent bound and continuum electron treatments using green’s functions

One of the challenges in calculating the opacity of dense plasmas is the difficulty in consistently modeling electrons bound to nuclei and those that exist within the continuum of free states in electronic structure models. We address this issue by adapting the green's function approach, originally developed for use in average atom calculations, to the determination of superconfiguration (SC) electronic structure. The spectra created using these SCs indicate that a consistent treatment of continuum electronic structure is important for phenomena involving electrons near ionization thresholds, such as the pressure ionization of bound states and the opacity due to transitions near bound-free edges. Though important for dense plasmas, the detailed incorporation of continuum electrons into structure calculations does not have significant impact on the recent discrepancies between the predicted and measured opacity of hot, dense iron (Bailey et al 2015 Nature517 56). Here we find that the inclusion of plasma effects through an ion-sphere model along with our treatment of continuum electronic states gives a description of pressure ionization in hot, dense aluminum that is in better agreement with experiment than methods that rely on perturbative descriptions of the plasma environment (Hoarty et al 2013 Phys. Rev. Lett.110 265003).

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

LDRD Abbreviated report: High-Order General-Discrete-Ordinates Method Enabling Efficient Deterministic Transport in Hydrodynamic Simulations

Deterministic transport simulations for national-security and energy applications often operate in high-dimensional phase-space, where accuracy and cost both become major challenges. A common numerical artifact in such problems is the “ray-effect,” which appears as unphysical streaks. Beyond misinterpretation, these artifacts can contaminate tightly coupled physics, such as fluid dynamics, radiation-hydrodynamics, and laser-plasma interactions, eroding the predictive capability of entire multiphysics workflows. Our objective was to make high-dimension studies practical on modern hardware while mitigating the ray-effect without relying on prohibitively expensive sampling approaches such as Monte Carlo methods. We developed the Generic Discretization Library (GenDiL), a Graphics Processing Unit (GPU)-first framework that uses high-order Discontinuous Galerkin (DG) methods and matrix-free algorithms to reduce memory usage and improve computational efficiency, critical for phase-space simulations. GenDiL supports phase-space adaptivity in both mesh size and polynomial order (hp-adaptivity) to place resolution only where it is needed. A central capability is Local Dimensional Refinement (LDR), which couples lower-dimension continuum models to higher-dimension kinetic models through stable and conservative interfaces, so that high-fidelity physics is applied only in regions where it is essential. Building on the GenDiL framework, we developed the General SN (GSN) family of algorithms as a true generalization of the polar SN approach (discrete ordinates, often denoted SN). Rather than tying discrete ordinates to a specific polar change of coordinates, GSN formulates transport on an arbitrary change of coordinates chosen to reduce ray-effect. We studied two complementary variants: an analytic variant, where the coordinate map is prescribed in advance by a closed-form function; and a data-driven variant, where a quantity of interest, such as the net flux, guides the coordinate system. GenDiL provides the library infrastructure for efficient GPU execution, but the GSN concept is algorithmic and independent of any one library. Across representative high-dimension tests, including non-symmetric solutions, both variants delivered strong ray-effect mitigation at practical cost, moving four- to six-dimensional analysis toward repeatable, routine studies.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1998

Surface-Correlated Nanophase Iron Metal in Lunar Soils: Petrography and Space Weathering Effects

Space weathering is a term used to include all of the processes that act on material exposed at the surface of a planetary or small body. In the case of the Moon, it includes a variety of processes that formed the lunar regolith, caused the maturation of lunar soils, and formed patina on rock surfaces. The processes include micrometeorite impact and reworking, implantation of solar wind and flare particles, radiation damage and chemical effects from solar particles and cosmic rays, interactions with the lunar atmosphere, and sputtering erosion and deposition. Space weathering effects collectively result in a reddened continuum slope, lowered albedo, and attenuated absorption features in reflectance spectra of lunar soils as compared to finely comminuted rocks from the same Apollo sites. Understanding these effects is critical in order to fully integrate the lunar sample collection with remotely sensed data from recent robotic missions (e.g., Lunar Prospector, Clementine, Galileo). Our objective is to determine the origin of space weathering effects in lunar soils through combined electron microscopy and microspectrophotometry techniques applied to individual soil particles from <20 pm size factions (dry-sieved) of mature lunar soils. It has been demonstrated that it is the finest size fraction (<25 pm) of lunar soils that dominates the optical properties of the bulk soils.

Keller, Lindsay P.↗
NASA NTRS1999

Space Weathering in the Fine Size Fractions of Lunar Soils: Soil Maturity Effects

The effects of space weathering on the optical properties of lunar materials have been well documented. These effects include a reddened continuum slope, lowered albedo, and attenuated absorption features in reflectance spectra of lunar soils as compared to finely comminuted rocks from the same Apollo sites. However, the regolith processes that cause these effects are not well known, nor is the petrographic setting of the products of these processes fully understood. A Lunar Soil Characterization Consortium has been formed with the purpose of systematically integrating chemical and mineralogical data with the optical properties of lunar soils. Understanding space-weathering effects is critical in order to fully integrate the lunar sample collection with remotely-sensed data from recent robotic missions (e.g., Lunar Prospector, Clementine, and Galileo) We have shown that depositional processes (condensation of impact-derived vapors, sputter deposits, accreted impact material, e.g., splash glass, spherules, etc.) are a major factor in the modification of the optical surfaces of lunar regolith materials. In mature soils, it is the size and distribution of the nanophase metal in the soil grains that has the major effect on optical properties. In this report, we compare and contrast the space-weathering effects in an immature and a mature soil with similar elemental compositions. For this study, we analyzed <10 micron sieve fractions of two Apollo 17 soils, 79221 (mature, Is/FeO = 81) and 71061 (immature, Is/FeO = 14). Details of the sieving procedures and allocation scheme are given else where. The results of other detailed chemical, mineralogical, and spectroscopic analyses of these soil samples are reported elsewhere. A representative sample of each soil was embedded in low-viscosity epoxy, and thin sections (about 70nm thick) were obtained through ultra microtomy. The thin sections used for these analyses typically contained cross sections of up to 500 individual grains. The thin sections were studied using a JEOL 2010 transmission electron microscope (TEM) equipped with a thin window energy-dispersive X-ray (EDX) spectrometer. An individual thin section was selected from each soil, and for each grain in the section we determined (1) the elemental composition by EDX; (2) whether the grain was crystalline or glassy using electron diffraction and darkfield imaging; (3) the presence or absence of rims and accreted material; and (4) the distribution of nanophase Fe where present. Most of the categories are self-evident; however, we divide the agglutinate derived material into agglutinitic glass (glass with approximately the same composition as the bulk soil that contains nanophase Fe with or without vesicles) and agglutinate fragments, which are composed of crystalline grains and agglutinitic glass. Lithic fragments are defined as polymineralic grains with no glass. Pyroxene grains have been divided into high- and low-Ca groups. As expected, there are a number of differences in the petrography of the <10-microns fractions of 79221 and 71061 given the great difference in their respective maturities, but we focus here on two major distinctions: agglutinate content and the number of grains with micropatina. Slightly over 50% of the particles in 79221 consist of agglutinitic glass and agglutinate fragments, while the remainder are predominantly crystalline mineral grains. The agglutinic glass particles contain abundant nanophase Fe and vesicles. Angular particles are rare, with most showing smooth, rounded exteriors, Of the mineral grains analyzed thus far, over 90% of the grains have amorphous rims that contain nanophase Fe (these rims are believed to have formed by vapor deposition and irradiation effects). The nanophase Fe in these rims probably accounts for a significant fraction of the increase in Is/FeO measured in these size fractions. In addition to the rims, the majority of particles also show abundant accreted material in the form of glass splashes and spherules that also contain nanophase Fe. In stark contrast, the surfaces of the mineral grains in the 71061 sample are relatively prisitine, as only about 14% of the mineral grains in the sample exhibited amorphous rims. Furthermore, the mineral particles are more angular and show greater surface roughness than in the mature sample. Accreted material on particle surfaces is rare. Agglutinitic material is a major component of the 71061 sample; however, nanophase Fe and vesicles are not as well developed as in the 79221 sample. It is now recognized that nanophase Fe is probably the main agent in modifying the optical properties of lunar soil grains. The most important result of this study is the observation that in the fine size fractions of mature soils, nearly every grain has nanophase Fe within 100 run of the particle surface. (Additional Information contained in original)

Keller, L. P.↗
NASA NTRS2002

Microstructural Studies of Space Weathering Effects in Lunar Materials

Space weathering is a term used to include all of the processes which act on material exposed at the surface of a planetary or small body. In the case of the moon, it includes a variety of processes which have formed the lunar regolith, caused the maturation of lunar soils, and formed patina on rock surfaces. The processes include micrometeorite impact and reworking, implantation of solar wind and flare particles, radiation damage and chemical effects from solar particles and cosmic rays, interactions with the lunar atmosphere, and sputtering erosion and deposition. Space weathering effects collectively result in a reddened continuum slope, lowered albedo, and attenuated absorption features in reflectance spectra of lunar soils as compared to finely comminuted rocks from the same Apollo sites. However, the regolith processes that cause these effects are not well known, nor is the petrographic setting of the products of these processes fully understood. An interesting confluence of events occurred in the early 1990s. First, came the discovery of vapor deposited coatings on lunar regolith grains by Keller and McKay, who showed that amorphous coatings from 50-100 nm thick containing fine-grained Fe metal (1-10 nm in diameter) were common in the fine size fraction of several mature lunar soils. The other discovery was the recognition that the optical properties of lunar soils were dominated by fine grain sized material (less than 45 micrometer fraction) by Pieters and coworkers. These discoveries led to coordinated studies that looked at the mineralogy, chemistry, and optical properties of lunar soils as function of composition, maturity, and grain size fraction. One of the major revelations from these studies was the recognition that much of the nanophase Fe metal is surface-correlated especially in the finest size fractions, and that it was this nanophase Fe that dominated the optical properties of the soil.

Keller, L. P.↗
NASA NTRS2013

Space Weathering of Lunar Rocks and Regolith Grains

The exposed surfaces of lunar soil grains and lunar rocks become modified and coated over time with a thin rind of material (patina) through complex interactions with the space environment. These interactions encompass many processes including micrometeorite impacts, vapor and melt deposition, and solar wind implantation/sputtering effects that collectively are referred to as "space weathering". Studies of space weathering effects in lunar soils and rocks provide important clues to understanding the origin and evolution of the lunar regolith as well as aiding in the interpretation of global chemical and mineralogical datasets obtained by remote-sensing missions. The interpretation of reflectance spectra obtained by these missions is complicated because the patina coatings obscure the underlying rock mineralogy and compositions. Much of our understanding of these processes and products comes from decades of work on remote-sensing observations of the Moon, the analysis of lunar samples, and laboratory experiments. Space weathering effects collectively result in a reddened continuum slope, lowered albedo, and attenuated absorption features in reflectance spectra of lunar soils as compared to finely comminuted rocks from the same Apollo sites. Space weathering effects are largely surface-correlated, concentrated in the fine size fractions, and occur as amorphous rims on individual soil grains. Rims on lunar soil grains are highly complex and span the range between erosional surfaces modified by solar wind irradiation to depositional surfaces modified by the condensation of sputtered ions and impact-generated vapors. The optical effects of space weathering effects are directly linked to the production of nanophase Fe metal in lunar materials]. The size of distribution of nanophase inclusions in the rims directly affect optical properties given that large Fe(sup o) grains (approx 10 nm and larger) darken the sample (lower albedo) while the tiny Fe(sup o) grains (<5nm) are the primary agent in spectral "reddening". More recent work has focused on the nature and abundance of OH/H2O in the lunar regolith using orbital data and samples analyses. Advances in sample preparation techniques have made possible detailed analyses of patina-coated rock surfaces. Major advances are occurring in quantifying the rates and efficiency of space weathering processes through laboratory experimentation.

Keller, L. P.↗
NASA NTRS1986

BL Lac objects and relativistic beaming

General arguments for relativistic beaming in BL Lac objects are reviewed. These include overproduction of X-rays and fast time variability. Comments are made about the relationship of the X-ray continuum to that at lower frequencies, and observational evidence for and against continuum radiation being relativistically beamed is discussed. Finally, there is discussion of the influence of geometrical effects on predictions for time variability as a function of frequency in the context of inhomogeneous synchrotron self-Compton jet models.

Worrall, Diana M.↗