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DOE OSTI2024

Inverse bremsstrahlung absorption rate for super-Gaussian electron distribution functions including plasma screening

Here we provide analytic expressions for the effective Coulomb logarithm for inverse bremsstrahlung absorption which predict significant corrections to the Langdon effect and overall absorption rate compared to previous estimates. The calculation of the collisional absorption rate of laser energy in a plasma by the inverse bremsstrahlung mechanism usually makes the approximation of a constant Coulomb logarithm. We dispense with this approximation and instead take into account the velocity dependence of the Coulomb logarithm, leading to a more accurate expression for the absorption rate valid in both classical and quantum conditions. In contrast to previous work, the laser intensity enters into the Coulomb logarithm. In most laser-plasma interactions the electron distribution function is super-Gaussian [Langdon, Phys. Rev. Lett. 44, 575 (1980)], and we find the absorption rate under these conditions is increased by as much as ≈ 30% compared to previous estimates at low density. In many cases of interest the correction to Langdon's predicted reduction in absorption is large; for example at Z = 6 and Te = 400 eV the Langdon prediction for the absorption is in error by a factor of ≈ 2. However, we also account for the additional effect of plasma screening, which predicts a reduction in absorption by a similar amount (up to ≈ 30%). These two effects compete to determine the overall absorption, which may be increased or decreased, depending on the conditions. The corrections can be incorporated into radiation-hydrodynamics simulation codes by replacing the familiar Coulomb logarithm with an analytic expression which depends on the super-Gaussian order “M” and the screening length.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS2015

Study of the Residual Background Events in Ground Data from the ASTRO-HSXS Microcalorimeter

The measured instrumental background of the XRS calorimeter spectrometer of Suzaku had several sources, including primary cosmic rays and secondary particles interacting with the pixels and with the silicon structure of the array. Prior to the launch of Suzaku, several data sets were taken without x-ray illumination to study the characteristics and timing of background signals produced in the array and anti-coincidence detector. Even though the source of the background in the laboratory was different from that in low-earth orbit (muons and environmental gamma-rays on the ground versus Galactic cosmic-ray (GCR) protons and alpha particles in space), the study of correlations and properties of populations of rare events was useful for establishing the preliminary screening parameters needed for selection of good science data. Sea-level muons are singly charged minimum-ionizing particles, like the GCR protons, and thus were good probes of the effectiveness of screening via the signals from the anti-coincidence detector. Here we present the first analysis of the on-ground background of the SXS calorimeter of Astro-H. On XRS, the background prior to screening was completely dominated by coincident events on many pixels resulting from the temperature pulse arising from each large energy deposition (greater than 200 keV) into the silicon frame around the array. The improved heat-sinking of the SXS array compared with XRS eliminated these thermal disturbances, greatly reducing the measured count rate in the absence of illumination. The removal of these events has made it easier to study the nature of the residual background and to look for additional event populations. We compare the SXS residual background to that measured in equivalent ground data for XRS and discuss these preliminary results.

ASTRO-H↗

DOE OSTI2024

Enhancing Site Screening for Underground Hydrogen Storage: Qualitative Site Quality Assessment - SHASTA: Subsurface Hydrogen Assessment, Storage, and Technology Acceleration Project

The global shift towards renewable energy sources to mitigate fossil fuel dependency and meet carbon emission targets by 2050 has underscored the importance of innovative solutions to address energy supply-demand imbalances. Underground Hydrogen Storage (UHS) has emerged as a promising strategy to store excess renewable energy in subsurface formations for future retrieval and utilization. This report focuses on enhancing the site screening process for UHS facilities. By drawing on insights from prior research to identify key criteria influencing site suitability, our objective is to present a comprehensive set of sixteen specific criteria essential for refining the selection of UHS sites. These criteria cover various aspects such as reservoir performance, legal access, regulatory compliance, economic viability, public acceptance, and safety and security considerations. Our proposed methodology allows users to evaluate potential sites using binary responses, transitioning from isolated factors to broader considerations that facilitate a qualitative assessment of site suitability. This method enables comparative analysis and informed decision-making, supporting stakeholders in the site selection process. Our approach is designed as a guiding framework rather than a rigid template for site screening, emphasizing the importance of customizing approaches to individual circumstances. As UHS site development project evolves, adopting a comprehensive selection methodology that integrates holistic evaluations will be essential for ensuring efficient and effective site screening processes tailored to specific project needs.

08 HYDROGEN↗

DOE OSTI2024

Enhancing Site Screening for Underground Hydrogen Storage: Qualitative Site Quality Assessment - SHASTA: Subsurface Hydrogen Assessment, Storage, and Technology Acceleration Project

08 HYDROGEN↗

NASA NTRS2013

Centrifugal Sieve for Gravity-Level-Independent Size Segregation of Granular Materials

Conventional size segregation or screening in batch mode, using stacked vibrated screens, is often a time-consuming process. Utilization of centrifugal force instead of gravity as the primary body force can significantly shorten the time to segregate feedstock into a set of different-sized fractions. Likewise, under reduced gravity or microgravity, a centrifugal sieve system would function as well as it does terrestrially. When vibratory and mechanical blade sieving screens designed for terrestrial conditions were tested under lunar gravity conditions, they did not function well. The centrifugal sieving design of this technology overcomes the issues that prevented sieves designed for terrestrial conditions from functioning under reduced gravity. These sieves feature a rotating outer (cylindrical or conical) screen wall, rotating fast enough for the centrifugal forces near the wall to hold granular material against the rotating screen. Conventional centrifugal sieves have a stationary screen and rapidly rotating blades that shear the granular solid near the stationary screen, and effect the sieving process assisted by the airflow inside the unit. The centrifugal sieves of this new design may (or may not) have an inner blade or blades, moving relative to the rotating wall screen. Some continuous flow embodiments would have no inner auger or blades, but achieve axial motion through vibration. In all cases, the shearing action is gentler than conventional centrifugal sieves, which have very high velocity differences between the stationary outer screen and the rapidly rotating blades. The new design does not depend on airflow in the sieving unit, so it will function just as well in vacuum as in air. One advantage of the innovation for batch sieving is that a batch-mode centrifugal sieve may accomplish the same sieving operation in much less time than a conventional stacked set of vibrated screens (which utilize gravity as the primary driving force for size separation). In continuous mode, the centrifugal sieves can provide steady streams of fine and coarse material separated from a mixed feedstock flow stream. The centrifugal sieves can be scaled to any desired size and/or mass flow rate. Thus, they could be made in sizes suitable for small robotic exploratory missions, or for semi-permanent processing of regolith for extraction of volatiles of minerals. An advantage of the continuous-mode system is that it can be made with absolutely no gravity flow components for feeding material into, or for extracting the separated size streams from, the centrifugal sieve. Thus, the system is capable of functioning in a true microgravity environment. Another advantage of the continuous-mode system is that some embodiments of the innovation have no internal blades or vanes, and thus, can be designed to handle a very wide range of feedstock sizes, including occasional very large oversized pieces, without jamming or seizing up.

Walton, Otis R.↗

DOE OSTI2014

Composition Driven, Statistical Review of Cast Stone Screening Matrix Results

Recent studies in support of Cast Stone development for the Hanford Site were designed to screen the effects of mix components on properties and performance of the waste form. Dry blend components, including portland cement, blast furnace slag, and Class F fly ash, sourced from both southeastern and northwestern suppliers, were included in the screening matrix. Multiple decontaminated salt solutions (simulated) were combined with the dry blend components at various liquid to solid ratios following a statistically designed matrix of compositions. Properties of the resulting mixes and performance of the cured materials were then measured and related to the dry blend components and salt solutions that were used for each mix. At the conclusion of the screening matrix work, SRNL felt that additional insight into the study might be obtained by relating the properties and performance of the materials to the composition of each Cast Stone mix, as opposed to just the dry blend – salt solution combination. This memorandum provides the results of a statistically driven review of the screening matrix data as a function of the composition of each mix. It is meant to augment the results obtained by reviewing the screening matrix data as a function of the dry blend and salt solution combination.

Edwards, T. B.↗

DOE OSTI2020

Interference of electrical double layers: Confinement effects on structure, dynamics, and screening of ionic liquids

Ionic liquids are widely used as electrolytes in electronic devices in which they are subject to nanoconfinement within nanopores or nanofilms. Because the intrinsic width of an electrical double layer is on the order of several nanometers, nanoconfinement is expected to fundamentally alter the double layer properties. Furthermore, in confined systems, a large portion of the ions are interfacial, e.g., at the electrode interface, leading to significant deviations of electrostatic screening and ion dynamics as compared to bulk properties. In this article, we systematically investigate the interference between electrical double layers for nanoconfined ionic liquids and the resulting influence on the structure, dynamics, and screening behavior. We perform molecular dynamics simulations for the ionic liquids [BMIm + ][BF$^-_4$] and [BMIm + ][PF$^-_6$] confined between two flat electrodes at systematic separation distances between 1.5 nm and 4.5 nm for both conducting and insulating boundary conditions. We find that while ion dynamics is expectedly slower than in the bulk (by ~2 orders of magnitude), there is an unexpected non-linear trend with the confinement length that leads to a local maximum in dynamic rates at ~3.5–4.5 nm confinement. We show that this nonlinear trend is due to the ion correlation that arises from the interference between opposite double layers. We further evaluate confinement effects on the ion structure and capacitance and investigate the influence of electronic polarization of the ionic liquid on the resulting properties. This systematic evaluation of the connection between electrostatic screening and structure and dynamics of ionic liquids in confined systems is important for the fundamental understanding of electrochemical supercapacitors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

High voltage studies of inverted-geometry ceramic insulators for a 350 kV DC polarized electron gun

Jefferson Lab is constructing a 350 kV direct current high voltage photoemission gun employing a compact inverted-geometry insulator. This photogun will produce polarized electron beams at an injector test facility intended for low energy nuclear physics experiments, and to assist the development of new technology for the Continuous Electron Beam Accelerator Facility. A photogun operating at 350kV bias voltage reduces the complexity of the injector design, by eliminating the need for a graded-beta radio frequency “capture” section employed to boost lower voltage beams to relativistic speed. However, reliable photogun operation at 350 kV necessitates solving serious high voltage problems related to breakdown and field emission. This study focuses on developing effective methods to avoid breakdown at the interface between the insulator and the commercial high voltage cable that connects the photogun to the high voltage power supply. Three types of inverted insulators were tested, in combination with two electrode configurations. Our results indicate that tailoring the conductivity of the insulator material, and/or adding a cathode triple-junction screening electrode, effectively serves to increase the hold-off voltage from 300kV to more than 375kV. In conclusion, electrostatic field maps suggest these configurations serve to produce a more uniform potential gradient across the insulator.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRS1979

Reduction of rotor-turbulence interaction noise in static fan noise testing

Three effective inlet cleanup methods are described. A flared reverse cone inlet is used to eliminate wakes from the fan casings and/or probe supports. Boundary layer suction is employed ahead of the fan rotor and on the outer flare of the cone to reduce the boundary layer turbulence and remove any residual wakes. To reduce the midstream turbulent intensity and length scales, a turbulence control structure is used which is constructed with both a layer of honeycomb and a fine mesh screen. The effects of these cleanup methods are quantified by measuring the far-field noise in an anechoic chamber, using a high-speed 20-in.-diam fan of the current high passband type. The changes in the turbulent field impinging on this rotor are quantified by mapping the streamwise and transverse turbulent properties (spectra, intensity and length scale) with crossed hot film probes. It is convincingly shown that it is possible to clean up the inlet flow of a static fan noise test facility to a point where the static acoustic data simulate flight data.

Kantola, R. A.↗

DOE OSTI2022

Molecular Functionalization of Semiconductor Surfaces

The presence of molecules on semiconductor surfaces can have a profound impact on their properties and applications in solar energy conversion. In this chapter we discuss the methods used to effect functionalization of semiconductor surfaces with molecular dipoles and catalysts. A major focus is the energetic impacts such molecules have to the fields at the semiconductor|contact interface. These field modulations are strongly dependent on the nature of the surface-bound molecule including its dipole moment and orientation as well as the distance of the dipole from the semiconductor surface. The contacting phase also has a strong impact on the energetics, since ions in the liquid electrolytes relevant to inorganic photochemistry partially screen dipolar effects at the surface. In addition to detailed description of these fundamentals, we present the history of this field as well as state-of-the-art chemistries that leverage the preceding decades of knowledge to impart the molecular interfacial layer with dynamic properties such as light absorption and catalysis. The challenges of establishing stable molecular attachment schemes at semiconductor|electrolyte interfaces are interwoven throughout the chapter. We conclude with a prognosis and future outlook that we hope will be a useful guide to those interested in developing the next generation of molecular chemistries at photoelectrode interfaces.

CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS,I↗

DOE OSTI2019

Rigid Band Shifts in Two-Dimensional Semiconductors through External Dielectric Screening

In this work, we investigate the effects of external dielectric screening on the electronic dispersion and the band gap in the atomically thin, quasi-two-dimensional (2D) semiconductor WS 2 using angle-resolved photoemission and optical spectroscopies, along with first-principles calculations. We find the main effect of increased external dielectric screening to be a reduction of the quasiparticle band gap, with rigid shifts to the bands themselves. Specifically, the band gap of monolayer WS 2 is decreased by about 140 meV on a graphite substrate as compared to a hexagonal boron nitride substrate, while the electronic dispersion of WS 2 remains unchanged within our experimental precision of 17 meV. These essentially rigid shifts of the valence and conduction bands result from the special spatial structure of the changes in the Coulomb potential induced by the dielectric environment of the monolayer.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Values of the phase space factors for double beta decay

We report an up-date list of the experimentally most interesting phase space factors for double beta decay (DBD). The electron/positron wave functions are obtained by solving the Dirac equations with a Coulomb potential derived from a realistic proton density distribution in nucleus and with inclusion of the finite nuclear size (FNS) and electron screening (ES) effects. We build up new numerical routines which allow us a good control of the accuracy of calculations. We found several notable differences as compared with previous results reported in literature and possible sources of these discrepancies are discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRSDate not supplied

Analysis of Igniter/Promoter Material Effects on Burn Length Variability in Astm G124 Standard Testing

ASTM G124 refers to the “Standard Test Method for Determining the Combustion Behavior of Metallic Materials in Oxygen Enriched Atmospheres”. Major test parameters are well defined in the standard and a detailed description of how to set up and conduct the test is also included. However, one variable - the igniter/promoter system - is not clearly restricted or specified. Due to the fact that this igniter/promoter system is not definitively specified, multiple materials have been used. This lack of specificity in igniter/promoter material was identified as a potential source of variability in test results, and as such has been selected for this study as a parameter to analyze and identify if the igniters/promoters should be standardized. For that purpose, several igniter/promoter systems have been selected (that were currently in use at various laboratories) which would be tested via ASTM G124 with Inconel 718 test rods. Testing was conducted over two phases – the first for screening promoter effects in the transition region of the material, and the second for comparing measured flammability thresholds identified through testing by each igniter/promoter type. The results of this study have found that igniter/promoter material is not a statistically significant factor in the variability of burn length in test samples. Initial results showing variability was likely due to small sample size, as the issue became less pronounced once more samples were tested and more data generated. Each of the igniter/promoter systems tested were effective at determining flammability thresholds and so it is concluded that no specific igniter/promoter needs to be identified in the ASTM G124 test standard.

oxygen compatibility↗

DOE OSTI2014

Self-screening of the quantum confined Stark effect by the polarization induced bulk charges in the quantum barriers

InGaN/GaN light-emitting diodes (LEDs) grown along the polar orientations significantly suffer from the quantum confined Stark effect (QCSE) caused by the strong polarization induced electric field in the quantum wells, which is a fundamental problem intrinsic to the III-nitrides. Here, we show that the QCSE is self-screened by the polarization induced bulk charges enabled by designing quantum barriers. The InN composition of the InGaN quantum barrier graded along the growth orientation opportunely generates the polarization induced bulk charges in the quantum barrier, which well compensate the polarization induced interface charges, thus avoiding the electric field in the quantum wells. Consequently, the optical output power and the external quantum efficiency are substantially improved for the LEDs. The ability to self-screen the QCSE using polarization induced bulk charges opens up new possibilities for device engineering of III-nitrides not only in LEDs but also in other optoelectronic devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Optimal Decision Making in High-Throughput Virtual Screening Pipelines

ABSTRACT Effective selection of the potential candidates that meet certain conditions in a tremendously large search space has been one of the major concerns in many real-world applications. In addition to the nearly infinitely large search space, rigorous evaluation of a sample based on the reliable experimental or computational platform is often prohibitively expensive, making the screening problem more challenging. In such a case, constructing a high-throughput screening (HTS) pipeline that pre-sifts the samples expected to be potential candidates through the efficient earlier stages, results in a significant amount of savings in resources. However, to the best of our knowledge, despite many successful applications, no one has studied optimal pipeline design or optimal pipeline operations. In this study, we propose two optimization frameworks, applying to most (if not all) screening campaigns involving experimental or/and computational evaluations, for optimally determining the screening thresholds of an HTS pipeline. We validate the proposed frameworks on both analytic and practical scenarios. In particular, we consider the optimal computational campaign for the long non-coding RNA (lncRNA) classification as a practical example. To accomplish this, we built the high-throughput virtual screening (HTVS) pipeline for classifying the lncRNA. The simulation results demonstrate that the proposed frameworks significantly reduce the effective selection cost per potential candidate and make the HTS pipelines less sensitive to their structural variations. In addition to the validation, we provide insights on constructing a better HTS pipeline based on the simulation results.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2015

Effect of extended strain fields on point defect phonon scattering in thermoelectric materials

The design of thermoelectric materials often involves the integration of point defects (alloying) as a route to reduce the lattice thermal conductivity. Classically, the point defect scattering strength follows from simple considerations such as mass contrast and the presence of induced strain fields (e.g. radius contrast, coordination changes). While the mass contrast can be easily calculated, the associated strain fields induced by defect chemistry are not readily predicted and are poorly understood. In this work, we use classical and first principles calculations to provide insight into the strain field component of phonon scattering from isoelectronic point defects. Our results also integrate experimental measurements on bulk samples of SnSe and associated alloys with S, Te, Ge, Sr and Ba. These efforts highlight that the strength and extent of the resulting strain field depends strongly on defect chemistry. Strain fields can have a profound impact on the local structure. For example, in alloys containing Ba, the strain fields have significant spatial extent (1 nm in diameter) and produce large shifts in the atomic equilibrium positions (up to 0.5 A). Such chemical complexity suggests that computational assessment of point defects for thermal conductivity depression should be hindered. However, in this work, we present and verify several computational descriptors that correlate well with the experimentally measured strain fields. Furthermore, these descriptors are conceptually transparent and computationally inexpensive, allowing computation to provide a pivotal role in the screening of effective alloys. The further development of point defect engineering could complement or replace nanostructuring when optimizing the thermal conductivity, offering the benefits of thermodynamic stability, and providing more clearly defined defect chemistry.

30 DIRECT ENERGY CONVERSION↗

DOE OSTI2025

Charge Regulation Stabilizes the Formation of Ionic Liquid‐Based Amphiphilic Oligomer Droplet Interface Bilayers

Amphiphilic charged oligomers (oligodimethylsiloxane – methylimidazolium cation, ODMS-MIM (+) ), assemble into bilayers using the droplet interface bilayer (DIB) platform, possess similar size and functionality as phospholipid bilayers, but exhibit increased stability. The oligomer ionic headgroups (MIM (+) ) are covalently bound to monodisperse, short-chain (n = 13) hydrophobic tails (ODMS). These self-assemble as monolayer brushes at the oil–aqueous interface of water droplets that are influenced by both the charged cationic headgroups, and the nature of the covalently attached tails in the organic phase. Charge regulation (CR) stabilizes the formation of ordered, molecularly close-packed brush phases, which results in highly insulating, stable DIB membranes, with contributions from specific ion-pairing effects, Debye screening, and voltage-dependent electrocompressive stresses. In the oil phase, interactions between hexadecane, a good solvent for ODMS, and the hydrophobic tails result in extended waiting times for bilayer formation compared to phospholipid DIBs, for which hexadecane is a poor solvent. Close agreement between experimental values and predictions for two key parameters, the critical membrane thickness, h c , and maximal grafted headgroup density, Γ 0 , validate an electrostatic CR model consisting of adsorption and partial neutralization of counterions at a charged interface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Ab initio approaches to high-entropy alloys: a comparison of CPA, SQS, and supercell methods

In this work, we present a comparative study of different modeling approaches to the electronic properties of the Hf 0.05 Nb 0.05 Ta 0.8 Ti 0.05 Zr 0.05 high-entropy alloy. Common to our modeling is the methodology to compute the one-particle Green’s function in the framework of density functional theory. We demonstrate that the special quasi-random structures modeling and the supercell, i.e., the locally self-consistent multiple-scattering methods, provide very similar results for the ground state properties such as the spectral function (density of states) and the equilibrium lattice parameter. To reconcile the multiple-scattering single-site coherent potential approximation with the real space supercell methods, we included the effect of screening of the net charges of the alloy components. Based on the analysis of the total energy and spectral functions computed within the density functional theory, we found no signature for the long-range or local magnetic moments formation in the Hf 0.05 Nb 0.05 Ta 0.8 Ti 0.05 Zr 0.05 high-entropy alloy; instead, we find possible superconductivity below ~9K.

36 MATERIALS SCIENCE↗