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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 1,621 records · Page 90
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Combustion characteristics and detailed simulations of surrogates for a Tier II gasoline certification fuel

An experimental and numerical study of combustion of a gasoline certification fuel (‘indolene’), and four (S4) and five (S5) component surrogates for it, is reported for the configurations of an isolated droplet burning with near spherical symmetry in the standard atmosphere, and a single cylinder engine designed for advanced compression ignition of pre-vaporized fuel. The intent was to compare performance of the surrogate for these different combustion configurations and to assess the broader applicability of the kinetic mechanism and property database for the simulations. A kinetic mechanism comprised of 297 species and 16,797 reactions was used in the simulations that included soot formation and evolution, and accounted for unsteady transport, liquid diffusion inside the droplet, radiative heat transfer, and variable properties. The droplet data showed a clear preference for the S5 surrogate in terms of burning rate. The simulations showed generally very good agreement with measured droplet, flame, and soot shell diameters. Measurements of combustion timing, in-cylinder pressure, and mass-averaged gas temperature were also well predicted with a slight preference for the S5 surrogate. Preferential vaporization was not evidenced from the evolution of droplet diameter but was clearly revealed in simulations of the evolution of mixture fractions inside the droplets. Here, the influence of initial droplet diameter (D o ) on droplet burning was strong, with S5 burning rates decreasing with increasing D o due to increasing radiation losses from the flame. Flame extinction was predicted for D o =3.0 mm as a radiative loss mechanism but not predicted for smaller D o for the conditions of the simulations.

42 ENGINEERING↗
DOE OSTI2013

PHOTOEVAPORATION OF CIRCUMSTELLAR DISKS REVISITED: THE DUST-FREE CASE

Photoevaporation by stellar ionizing radiation is believed to play an important role in the dispersal of disks around young stars. The mass-loss model for dust-free disks developed by Hollenbach et al. is currently regarded as the conventional one and has been used in a wide variety of studies. However, the rate in this model was derived using the crude so-called 1+1D approximation of ionizing radiation transfer, which assumes that diffuse radiation propagates in a direction vertical to the disk. In this study, we revisit the photoevaporation of dust-free disks by solving the two-dimensional axisymmetric radiative transfer for steady-state disks. Unlike that solved by the conventional model, we determine that direct stellar radiation is more important than the diffuse field at the disk surface. The radial density distribution at the ionization boundary is represented by a single power law with index -3/2 in contrast to the conventional double power law. For this distribution, the photoevaporation rate from the entire disk can be written as a function of the ionizing photon emissivity {Phi}{sub EUV} from the central star and the disk outer radius r{sub d} as follows: M-dot{sub PE} = 5.4 x 10{sup -5} ({Phi}{sub EUV}/10{sup 49} s{sup -1}){sup 1/2} (r{sub d}/1000 AU){sup 1/2} M{sub Sun} yr{sup -1}. This new rate depends on the outer disk radius rather than on the gravitational radius as in the conventional model, because of the enhanced contribution to the mass loss from the outer disk annuli. In addition, we discuss its applications to present-day as well as primordial star formation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Modeling the effect of temperature gradient on moisture and ionic transport in concrete

Most reinforced concrete structures are under the influence of environmental conditions, such as temperature fluctuations, moisture and chloride variations simultaneously. Thus, the moisture transfer in concrete is driven by the moisture gradient as well as the temperature gradient. Similarly, the ionic transfer in concrete is driven by the concentration gradient of the ion as well as the temperature gradient. This paper developed an analytical solution that can be used for the moisture or the chloride transport in concrete considering the effect of temperature gradient. The effect of mass transfer on the thermal conduction was not considered, so the problem is simplified as a one-way coupled problem. The analytical model was validated by using two CASE studies, in which realistic material parameters of concrete were used, the parameters were obtained from experiments in the literature. The comparisons between analytical results and experimental results showed good agreement. It indicated that the present model can successfully characterize the effect of temperature gradient on moisture transfer and the effect of temperature gradient on chloride transport in concrete.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Grassy ELM regime at low pedestal collisionality in high-power tokamak plasma

Spontaneous mitigation of giant ELMs and appearance of grassy ELMs have been observed repeatedly at low pedestal collisionality (${\nu }_{\mathrm{e},\mathrm{p}\mathrm{e}\mathrm{d}}^{{\ast}}\sim 0.15$) in the high-power (P inj > 13 MW) hybrid scenario in DIII-D. Higher β p and higher q 95 appear to be beneficial to achieving the grassy ELM regime. The grassy ELM H-mode plasma shows high energy confinement performance (H 98y2 up to over 1.5) under the conditions of high neutral beam torque and high core rotation. The pedestal width appears to exceed the EPED1.0 model prediction by more than 50%. Pedestal stability analysis performed with the ELITE code indicates that the stability against low-n kink/peeling modes is improved with increased auxiliary heating power and the operational point in the grassy ELM regime is located near the ballooning boundary. The pedestal stability characteristics during the grassy ELM crashes have been investigated in comparison with the giant ELM crashes based on plasma profiles experimentally measured with high resolution and accuracy. It has been found that the underlying mechanism for the observed small-amplitude ELM crashes is mainly the expansion of the ballooning stability boundary induced by an initial radially localized collapse in the pedestal, which helps to stop the growth of instabilities and further collapse of the pedestal. The effect of electron density pedestal on mitigating edge localized instabilities has been analyzed by numerical simulation, suggesting that the electron density pedestal characterized by high n e,sep /n e,ped and low density gradient helps to stabilize peeling-ballooning modes because of a low pressure pedestal gradient and to lower the ballooning boundary mainly because of a low ion diamagnetic frequency in the pedestal region, thus triggering ballooning instabilities and producing the intrinsic grassy ELMs. Numerical simulation of the Chinese fusion engineering test reactor (CFETR) with the SOLPS code indicates that the separatrix density might be insensitive to the electron diffusivity in the pedestal region and increase with the power flowing from the core region to the edge region. Furthermore, pedestal stability analysis suggests that the flat density pedestal with high separatrix density obtained in the high-power plasma in CFETR would make the operational point close to the ballooning boundary, which is considered to help destabilize ballooning instabilities and facilitate the access to the grassy ELM regime.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Global structure of isothermal diffuse X-ray emission along the Fermi bubbles

In our previous works, we found absorbed thermal X-ray plasma with kT ≃ 0.3 keV observed ubiquitously near the edges of the Fermi bubbles and interpreted this emission as weakly shock-heated Galactic halo gas. Here we present a systematic and uniform analysis of archival Suzaku (29 pointings; 6 newly presented) and Swift (68 pointings; 49 newly presented) data within Galactic longitudes |l| < 20° and latitude 5°≲ |b| < 60°, covering the whole extent of the Fermi bubbles. We show that the plasma temperature is constant at kT ≃ 0.30 ± 0.07 keV, while the emission measure (EM) varies by an order of magnitude, increasing toward the Galactic center (i.e., low |b|) with enhancements at the North Polar Spur (NPS), SE-claw, and NW-clump features. Moreover, the EM distribution of kT ≃ 0.30 keV plasma is highly asymmetric in the northern and southern bubbles. Although the association of the X-ray emission with the bubbles is not conclusive, we compare the observed EM properties with simple models assuming (i) a filled halo without bubbles, whose gas density follows a hydrostatic isothermal model (King profile), and (ii) a bubble-in-halo in which two identical bubbles expand into the halo, forming thick shells of swept halo gas. We argue that the EM profile in the north (b > 0°) favors (ii), whereas that of the south (b < 0°) is rather close to (i), but a weak excess signature is clearly detected also in the south like NPS (South Polar Spur). Such an asymmetry, if due to the bubbles, cannot be fully understood only by the inclination of bubbles’ axis against the Galactic disk normal, thus suggesting asymmetric outflow due to different environmental/initial conditions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Hydrogen Sensor for Parabolic Trough Expansion Tanks

The National Renewable Energy Laboratory and Acciona Energy North America are developing and implementing a process that addresses the issue of hydrogen buildup in parabolic trough power plants. We are pursuing a method that selectively removes hydrogen from the expansion tanks of the power plant to control hydrogen levels in the circulating heat-transfer fluid. As part of this effort, we are developing a sensor that measures hydrogen partial pressure in the expansion-tank headspace gas. During previous work, we demonstrated that our sensor design measures hydrogen levels over a wide partial pressure range from 1.33 mbar down to 0.003 mbar with an accuracy of +/-20%. We acquired these results under limited conditions because we measured hydrogen partial pressure in gas mixtures of hydrogen and nitrogen only. In this paper, we report our most recent results in which we measured hydrogen partial pressures in gas mixtures that contain hydrogen, nitrogen, biphenyl, and diphenylether. Our results for this gas mixture were essentially the same as those obtained for the hydrogen/nitrogen mixture only, and they also had the same accuracy of +/-20%. This level of accuracy is sufficient to evaluate the performance of a hydrogen mitigation process because hydrogen partial pressure in the expansion tank decreases more than an order of magnitude when the mitigation process is operating. We examined the palladium/silver membrane after completing these measurements and did not observe any signs of membrane deterioration or contamination due to exposure to biphenyl and diphenylether at 405 degrees C. The membrane for these tests was 25 um thick. For the next sensor design that we are developing in 2018, we are using a membrane that is 127 um thick. This thickness is required for the membrane to withstand the 150 psi pressure drop across the membrane when exposed to actual headspace gas from the expansion tank. We performed initial tests in which we exposed a 127-um-thick palladium alloy membrane to 400 degrees C and 150 psi pressure drop and observed no signs of failure or gas leakage. Finally, we developed a transient model that accounts for hydrogen transport mechanisms within the sensor when measurements are made. Our model accounted for hydrogen diffusion through the boundary layer that is adjacent to the membrane and for hydrogen permeation across the membrane and into the permeate volume. Our modeling results agreed very closely with our experimental data when we assumed a boundary-layer thickness of 0.2 cm. This thickness is within the range of expected thicknesses for this gas composition, temperature, and pressure at minimum flowrate. Our model results showed that hydrogen diffusion through the boundary layer adjacent to the membrane is the rate-determining step for the transient pressure response when measuring hydrogen partial pressure.

14 SOLAR ENERGY↗
DOE OSTI2014

Indoor Climate and Moisture Durability Performances of Houses with Unvented Attic Roof Constructions in a Mixed-Humid Climate

A sealed or unvented attic is an energy-efficient envelope component that can reduce the amount of energy a house consumes for space conditioning if the air handler and/or ducts are located in the attic. The attic is typically sealed by using spray foam on the underside of the roof deck and covering the soffit, ridge and gable vents to minimize air leakage from the attic to the outside. This approach can save up to 10% in space-conditioning energy when ducts are located in the attic (DOE 2013). Past research done by ORNL and Florida Solar Energy Center suggests that in more hot, humid climates, an unvented attic could potentially create a more humid, uncomfortable living environment than a vented attic (Colon 2011, Boudreaux, Pallin et al. 2013). Research showed that controlling the higher indoor humidity could reduce the energy savings from the sealed, unvented attic, which in turn would decrease the energy savings payback. Research also showed that the roof assembly (5.5 inches of open-cell foam, 1inch of closed-cell foam, OSB, felt paper, and asphalt shingles) stored moisture, thus acting as a moisture buffer. During the fall and winter, the roof assembly stored moisture and during the spring and summer it released moisture. This phenomenon is not seen in a vented attic, in which the air exchange rate to the outside is greater and, in the winter, helps to dehumidify the attic air. It was also seen that in a vented attic, the direction of water vapor diffusion is on average from the attic to the interior of the house. Air leakage from the attic to the interior also occurs during more of the year in a house with an unvented attic than in one with a vented attic. These discoveries show that the moisture dynamics in a house with an unvented attic are much different from those in a house with a vented attic. This study reports on a series of computer model investigations completed to determine the key variables impacting indoor comfort and the durability of roof assemblies against moisture. The key variables investigated were the leakage area from the attic to the outside, leakage area from the attic to the interior, leakage area from the interior to the outside, supply duct leakage in the attic, and interior moisture generation. These investigations are described in this report.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2015

AGR 3/4 Irradiation Test Final As Run Report

Several fuel and material irradiation experiments have been planned for the Idaho National Laboratory Advanced Reactor Technologies Technology Development Office Advanced Gas Reactor Fuel Development and Qualification Program (referred to as the INL ART TDO/AGR fuel program hereafter), which supports the development and qualification of tristructural-isotropic (TRISO) coated particle fuel for use in HTGRs. The goals of these experiments are to provide irradiation performance data to support fuel process development, qualify fuel for normal operating conditions, support development and validation of fuel performance and fission product transport models and codes, and provide irradiated fuel and materials for post irradiation examination and safety testing (INL 05/2015). AGR-3/4 combined the third and fourth in this series of planned experiments to test TRISO coated low enriched uranium (LEU) oxycarbide fuel. This combined experiment was intended to support the refinement of fission product transport models and to assess the effects of sweep gas impurities on fuel performance and fission product transport by irradiating designed-to-fail fuel particles and by measuring subsequent fission metal transport in fuel-compact matrix material and fuel-element graphite. The AGR 3/4 fuel test was successful in irradiating the fuel compacts to the burnup and fast fluence target ranges, considering the experiment was terminated short of its initial 400 EFPD target (Collin 2015). Out of the 48 AGR-3/4 compacts, 42 achieved the specified burnup of at least 6% fissions per initial heavy-metal atom (FIMA). Three capsules had a maximum fuel compact average burnup < 10% FIMA, one more than originally specified, and the maximum fuel compact average burnup was <19% FIMA for the remaining capsules, as specified. Fast neutron fluence fell in the expected range of 1.0 to 5.5×1025 n/m2 (E >0.18 MeV) for all compacts. In addition, the AGR-3/4 experiment was globally successful in keeping the temperature in the twelve capsules relatively flat in a range of temperatures suitable for the measurement of fission product diffusion in compact matrix and structural graphite materials.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

3D microstructure design of lithium-ion battery electrodes assisted by X-ray nano-computed tomography and modelling

Driving range and fast charge capability of electric vehicles are heavily dependent on the 3D microstructure of lithium-ion batteries (LiBs) and substantial fundamental research is required to optimise electrode design for specific operating conditions. Here we have developed a full microstructure-resolved 3D model using a novel X-ray nano-computed tomography (CT) dual-scan superimposition technique that captures features of the carbon-binder domain. This elucidates how LiB performance is markedly affected by microstructural heterogeneities, particularly under high rate conditions. The elongated shape and wide size distribution of the active particles not only affect the lithium-ion transport but also lead to a heterogeneous current distribution and non-uniform lithiation between particles and along the through-thickness direction. Building on these insights, we propose and compare potential graded-microstructure designs for next-generation battery electrodes. To guide manufacturing of electrode architectures, in-situ X-ray CT is shown to reliably reveal the porosity and tortuosity changes with incremental calendering steps.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2016

AGR 3/4 Irradiation Test Final As Run Report, Revision 1

Several fuel and material irradiation experiments have been planned for the Idaho National Laboratory Advanced Reactor Technologies Technology Development Office Advanced Gas Reactor Fuel Development and Qualification Program (referred to as the INL ART TDO/AGR fuel program hereafter), which supports the development and qualification of tristructural-isotropic (TRISO) coated particle fuel for use in HTGRs. The goals of these experiments are to provide irradiation performance data to support fuel process development, qualify fuel for normal operating conditions, support development and validation of fuel performance and fission product transport models and codes, and provide irradiated fuel and materials for post irradiation examination and safety testing (INL 05/2015). AGR-3/4 combined the third and fourth in this series of planned experiments to test TRISO coated low enriched uranium (LEU) oxycarbide fuel. This combined experiment was intended to support the refinement of fission product transport models and to assess the effects of sweep gas impurities on fuel performance and fission product transport by irradiating designed-to-fail fuel particles and by measuring subsequent fission metal transport in fuel-compact matrix material and fuel-element graphite. The AGR 3/4 fuel test was successful in irradiating the fuel compacts to the burnup and fast fluence target ranges, considering the experiment was terminated short of its initial 400 EFPD target (Collin 2015). Out of the 48 AGR-3/4 compacts, 42 achieved the specified burnup of at least 6% fissions per initial heavy-metal atom (FIMA). Three capsules had a maximum fuel compact average burnup < 10% FIMA, one more than originally specified, and the maximum fuel compact average burnup was <19% FIMA for the remaining capsules, as specified. Fast neutron fluence fell in the expected range of 1.0 to 5.5 × 10 25 n/m 2 (E >0.18 MeV) for all compacts. In addition, the AGR-3/4 experiment was globally successful in keeping the temperature in the twelve capsules relatively flat in a range of temperatures suitable for the measurement of fission product diffusion in compact matrix and structural graphite materials.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2013

SOLAR MAGNETIC TRACKING. IV. THE DEATH OF MAGNETIC FEATURES

The removal of magnetic flux from the quiet-Sun photosphere is important for maintaining the statistical steady state of the magnetic field there, for determining the magnetic flux budget of the Sun, and for estimating the rate of energy injected into the upper solar atmosphere. Magnetic feature death is a measurable proxy for the removal of detectable flux, either by cancellation (submerging or rising loops, or reconnection in the photosphere) or by dispersal of flux. We used the SWAMIS feature tracking code to understand how nearly 2 Multiplication-Sign 10{sup 4} magnetic features die in an hour-long sequence of Hinode/SOT/NFI magnetograms of a region of the quiet Sun. Of the feature deaths that remove visible magnetic flux from the photosphere, the vast majority do so by a process that merely disperses the previously detected flux so that it is too small and too weak to be detected, rather than completely eliminating it. The behavior of the ensemble average of these dispersals is not consistent with a model of simple planar diffusion, suggesting that the dispersal is constrained by the evolving photospheric velocity field. We introduce the concept of the partial lifetime of magnetic features, and show that the partial lifetime due to Cancellation of magnetic flux, 22 hr, is three times slower than previous measurements of the flux turnover time. This indicates that prior feature-based estimates of the flux replacement time may be too short, in contrast with the tendency for this quantity to decrease as resolution and instrumentation have improved. This suggests that dispersal of flux to smaller scales is more important for the replacement of magnetic fields in the quiet Sun than observed bipolar cancellation. We conclude that processes on spatial scales smaller than those visible to Hinode dominate the processes of flux emergence and cancellation, and therefore also the quantity of magnetic flux that threads the photosphere.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Investigating shock-induced chemical reactions in Ni+Al multilayers: A continuum-based mesoscale approach with Arrhenius kinetics and artificial thermal conduction

A new continuum-based mesoscale modeling approach for shock-induced chemical reactions (SICRs) in Ni+Al multilayers is demonstrated in Sandia’s shock physics hydrocode, CTH. The approach utilizes Arrhenius-type kinetics and artificial thermal conduction. Our work builds upon previous efforts to parameterize equations of state for Ni x Al y [J. Appl. Phys. 137, 075102 (2025)], as well as simulations of inert shocks in realistic 2D microstructures [J. Appl. Phys. 137, 225301 (2025)]. To calibrate the reaction kinetics, pairs of the reaction coordinate, R′, vs time are extracted from the molecular dynamics (MD) literature. Here, the MD-informed kinetics are used to simulate the dynamic evolution of pressure and temperature in 2D mesoscale simulations. Overall, the MD-informed kinetics obtained for planar interfaces are too slow, as initial reaction is not observed on a nanosecond time scale. Even with quasi-periodic shock focusing leading to the formation of so-called “hot-spots,” the hot spots are unable to grow and coalesce using the fitted Arrhenius rate constants. However, by increasing the rate constants by two orders of magnitude, SICRs are observed at a shock pressure near 30 GPa, which is supported by experiments. Consequently, these mesoscale simulations suggest that unresolved shear-based mechanical mixing might possibly account for the discrepancies in kinetic rates, with shock-generated intense perturbations, interfacial vortical flows, and elevated temperatures serving as favorable reaction conditions. Future work will calibrate a shear-dependent reaction rate from the MD simulations with realistic interfaces that are wavy, diffuse, and disordered.

Kittell, David E. [Sandia National Laboratories (S↗
DOE OSTI2021

Plasma Guns for Magnetized Fuel Targets for PJMIF

In plasma jet driven magneto-inertial fusion (PJMIF) an array of discrete supersonic plasma jets is used to form a spherically imploding plasma liner, which then compresses a magnetized plasma target to fusion conditions. With funding from ARPA-E’s ALPHA program and from Strong Atomics LLC, HyperJet Fusion Corp and HyperV Technologies Corp. previously developed the plasma guns required for an experimental demonstration of the plasma liner formation part of the concept. A 36-gun demonstration of an imploding spherical plasma liner is currently underway on the PLX facility at Los Alamos National Laboratory. This present project addresses the next step required for a complete PJMIF concept, i.e. developing the magnetized plasma target. We proposed to form the target by stagnating a number of magnetized plasma jets in the center of the target chamber. This is accomplished by adding a bias field coil to the plasma liner gun to form a magnetized plasma jet. This experimental development took place at HyperJet in a geometry replicating the bias field environment that will be seen on a PLX port so the results are directly transferrable to the PLX experiment. The objective of this effort was the technical development and characterization of a new magnetized plasma jet using a high-performance, high momentum flux, contoured-gap coaxial plasma gun appropriate for use on the next stage of the PLX experiment. Electromagnetic modeling of the coil indicated the coil was best placed around the aluminum tubes of the gun transmission line, rather than around the chamber port as originally proposed. This maximized field strength in the breech and yielded much better flux linkage between gun electrodes. A 30-turn coil was ultimately implemented, allowing long pulses that could diffuse through the metal walls on the timescale of interest. \machtwo modeling predicted that less capacitance in the main PFN could potentially improve plasma jet velocities due to better matching of the current to the smaller plasma mass and the existing electrode contour designed to suppress blowby. This proved true, as testing showed markedly improved performance when the original 600uF bank was reduced to 400uF. A number of diagnostics were built and/or upgraded in order to characterize the plasma jets, inluding laser interferomtery for density, photodiodes for velocity, Bdot probes for magnetic field measurements, a Triple probe for temperature measurements, and spectroscopy for impurity content. A plasma gun with the 30-turn magnet coil installed, a 70% reduction in gas valve plenum volume, and a 33% reduction in main PFN capacitance produced a dense, high velocity, well magnetized plasma jet. We met or exceeded virtually all of the plasma jet parameter goals. Peak velocity of 135 km/s exceeded the 100 km/s goal by 35%, while the peak density of over 1.0x10 15 cm -3 was 3.3 times the goal of >3.0x10 14 cm -3 . Shot-to-shot repeatability is excellent, with a jitter of less than 300ns observed on the arrival fronts of the photodiode signals from one shot to the next. Average plasma jet lengths of 33cm (at 120km/s) were slightly longer than the 20cm goal, but jets as short as 11.8cm were observed at 135km/s. Mass is much higher than the targeted goal, averaging 106ug per shot compared to 20ug. The magnetic field is still a bit lower than desired, with a maximum to date of ~811G, compared to the goal of 1000G. Average values, though, were typically in the 300-450G range, when measured further downstream after some expected in flight decay. Temperature measurements are still a work in progress. Increasing the B field and completing temperature measurements will be continued on into the ongoing BETHE project.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

A Kinetic Monte Carlo Approach for Simulating Cascading Transmission Line Failure

In this work, cascading transmission line failures are studied through a dynamical model of the power system operating under fixed conditions. The power grid is modeled as a stochastic dynamical system where first-principles electromechanical dynamics are excited by small Gaussian disturbances in demand and generation around a specified operating point. In this context, a single line failure is interpreted in a large deviation context as a first escape event across a surface in phase space defined by line security constraints. The resulting system of stochastic differential equations admits a transverse decomposition of the drift, which leads to considerable simplification in evaluating the quasipotential (rate function) and, consequently, computation of exit rates. Tractable expressions for the rate of transmission line failure in a restricted network are derived from large deviation theory arguments and validated against numerical simulations. Extensions to realistic settings are considered, and individual line failure models are aggregated into a Markov model of cascading failure inspired by chemical kinetics. Cascades are generated by traversing a graph composed of weighted edges representing transitions to degraded network topologies. Numerical results indicate that the Markov model can produce cascades with qualitative power-law properties similar to those observed in empirical cascades.

Kinetic Monte Carlo, rare events, Cascading Failur↗
DOE OSTI2022

The “good,” the “bad,” and the “hidden” in neutron scattering and molecular dynamics of ionic aqueous solutions

We characterize a concentrated 7.3 m CaCl 2 solution, combining neutron diffraction with chloride isotopic substitution (Cl-NDIS) in null water and molecular dynamics (MD) simulations. We elucidate the solution structure, thermodynamic properties, and extent of ion pairing previously suggested as concentration-dependent and often not observed at lower concentrations. Our Cl-NDIS measurements designate the solvent-shared ion pairing as dominant and the contact ion pairing (CIP) as insignificant even under conditions close to the solubility limit. The MD models parameterized against neutron diffraction with calcium isotopic substitution (Ca-NDIS) overestimate CIP despite successfully reproducing most of the Cl-NDIS signal. This drawback originates from the fact that Ca 2+ –Cl - interactions were primarily “hidden” in the Ca-NDIS signal due to overlapping with Ca 2+ –O w and Ca 2+ –H w contributions to the total scattering. Contrary, MD models with moderate CIP and possessing generally good performance at high concentrations fail to reproduce the NDIS measurements accurately. Therefore, the electronic polarization, introduced in most of the recent MD models via scaling ionic charges, resolves some but not all parameterization drawbacks. We conclude that despite improving the quality of MD models “on average,” the question “which model is the best” has not been answered but replaced by the question “which model is better for a given research.” An overall “good” model can still be inappropriate or, in some instances, “bad” and, unfortunately, produce erroneous results. Additionally, the accurate interpretation of several NDIS datasets, complemented by MD simulations, can prevent such mistakes and help identify the strengths, weaknesses, and convenient applications for corresponding computational models.

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

THE EXCEPTIONAL SOFT X-RAY HALO OF THE GALAXY MERGER NGC 6240

We report on a recent {approx}150 ks long Chandra observation of the ultraluminous infrared galaxy merger NGC 6240, which allows a detailed investigation of the diffuse galactic halo. Extended soft X-ray emission is detected at the 3{sigma} confidence level over a diamond-shaped region with projected physical size of {approx}110 Multiplication-Sign 80 kpc, and a single-component thermal model provides a reasonably good fit to the observed X-ray spectrum. The hot gas has a temperature of {approx}7.5 million K, an estimated density of 2.5 Multiplication-Sign 10{sup -3} cm{sup -3}, and a total mass of {approx}10{sup 10} M{sub Sun }, resulting in an intrinsic 0.4-2.5 keV luminosity of 4 Multiplication-Sign 10{sup 41} erg s{sup -1}. The average temperature of 0.65 keV is quite high to be obviously related to either the binding energy in the dark-matter gravitational potential of the system or the energy dissipation and shocks following the galactic collision, yet the spatially resolved spectral analysis reveals limited variations across the halo. The relative abundance of the main {alpha}-elements with respect to iron is several times the solar value, and nearly constant as well, implying a uniform enrichment by type II supernovae out to the largest scales. Taken as a whole, the observational evidence is not compatible with a superwind originated by a recent, nuclear starburst, but rather hints at widespread, enhanced star formation proceeding at a steady rate over the entire dynamical timescale ({approx}200 Myr). The preferred scenario is that of a starburst-processed gas component gently expanding into, and mixing with, a pre-existing halo medium of lower metallicity (Z {approx} 0.1 solar) and temperature (kT {approx} 0.25 keV). This picture cannot be probed more extensively with the present data, and the ultimate fate of the diffuse, hot gas remains uncertain. Under some favorable conditions, at least a fraction of it might be retained after the merger completion, and evolve into the hot halo of a young elliptical galaxy.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Methanol Formation via Oxygen Insertion Chemistry in Ices

We present experimental constraints on the insertion of oxygen atoms into methane to form methanol in astrophysical ice analogs. In gas-phase and theoretical studies this process has previously been demonstrated to have a very low or nonexistent energy barrier, but the energetics and mechanisms have not yet been characterized in the solid state. We use a deuterium UV lamp filtered by a sapphire window to selectively dissociate O{sub 2} within a mixture of O{sub 2}:CH{sub 4} and observe efficient production of CH{sub 3}OH via O({sup 1}D) insertion. CH{sub 3}OH growth curves are fit with a kinetic model, and we observe no temperature dependence of the reaction rate constant at temperatures below the oxygen desorption temperature of 25 K. Through an analysis of side products we determine the branching ratio of ice-phase oxygen insertion into CH{sub 4}: ∼65% of insertions lead to CH{sub 3}OH, with the remainder leading instead to H{sub 2}CO formation. There is no evidence for CH{sub 3} or OH radical formation, indicating that the fragmentation is not an important channel and that insertions typically lead to increased chemical complexity. CH{sub 3}OH formation from O{sub 2} and CH{sub 4} diluted in a CO-dominated ice similarly shows no temperature dependence, consistent with expectations that insertion proceeds with a small or nonexistent barrier. Oxygen insertion chemistry in ices should therefore be efficient under low-temperature ISM-like conditions and could provide an important channel to complex organic molecule formation on grain surfaces in cold interstellar regions such as cloud cores and protoplanetary disk midplanes.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

A review of rare earth elements and yttrium in coal ash: Content, modes of occurrences, combustion behavior, and extraction methods

Rare earth elements and yttrium (REY) have attracted considerable attention over the last decade because of their vital roles in clean energy, consumer product, national defense and security applications, among other uses. Due to the retention of REY during coal burning, coal combustion ash is considered as potential alternative sources for REY. Understanding the content, speciation, retention and/or transformation behavior of REY during coal combustion not only expands our knowledge of the combustion behavior of the trace elements in coal, but also provides basis for modeling REY partitioning during coal combustion and for developing economically viable REY recovery technologies. This review makes a critical summary of recent progress in the study of REY in coal ash. The contents and the extraction potentials of REY in coal ash derived from 15 major coal-producing countries worldwide were summarized and evaluated. Various analytical methods for determining REY bulk contents and speciation, together with the solid sample pretreatment, analytical accuracy and precision, advantages and disadvantages were summarized and compared. Modern analytical approaches combined indirect methods (e.g., sequential extraction) shed light on the physical distribution, mineralogy, and the chemical state of REY in coal ash. Three types of REY occurrences in coal ash, including Si-Al glassy association, discrete minerals or compounds, and organic association (bound with unburned carbon) were defined in the review. The glassy association can be further divided into REY minerals closely bound to glass phases and dispersed throughout the glassy structure. REY partitioning in various emission streams, the size distribution, and their enrichment behavior in coal ash were discussed. Additionally, thermal behavior and transformation of various REY forms in coal during combustion process, including organic-associated REY, REY phosphates, REY carbonates, clay-bound REY and among others were summarized. Two possible retention mechanisms of REY by aluminosilicate glass at boiler temperature were proposed: the incorporation of the individual REY phases into the glass as inclusions and the diffusion of REY phases throughout Si-Al glass structures in the melting process. Feed coal mineral types, mineral-mineral associations, boiler conditions, and other factors control the retention process. After coal combustion, the speciation of REY in fly ash may be modified by the reactions of REY phases with flue gas components. Further, an overview of REY transformation mechanisms during coal combustion was deeply discussed. Finally, current extraction techniques for REY recovery from coal combustion ash were introduced. Future outlooks and research problems were also identified.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗