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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Demonstration of an x-ray Raman spectroscopy setup to study warm dense carbon at the high energy density instrument of European XFEL

We present a proof-of-principle study demonstrating x-ray Raman Spectroscopy (XRS) from carbon samples at ambient conditions in conjunction with other common diagnostics to study warm dense matter, performed at the high energy density scientific instrument of the European x-ray Free Electron Laser (European XFEL). We obtain sufficient spectral resolution to identify the local structure and chemical bonding of diamond and graphite samples, using highly annealed pyrolytic graphite spectrometers. Due to the high crystal reflectivity and XFEL brightness, we obtain signal strengths that will enable accurate XRS measurements in upcoming pump–probe experiments with a high repetition-rate, where the samples will be pumped with high-power lasers. Molecular dynamics simulations based on density functional theory together with XRS simulations demonstrate the potential of this technique and show predictions for high-energy-density conditions. Our setup allows simultaneous implementation of several different diagnostic methods to reduce ambiguities in the analysis of the experimental results, which, for warm dense matter, often relies on simplifying model assumptions. The promising capabilities demonstrated here provide unprecedented insights into chemical and structural dynamics in warm dense matter states of light elements, including conditions similar to the interiors of planets, low-mass stars, and other celestial bodies.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Probing the thermodynamics and kinetics of ethylene carbonate reduction at the electrode–electrolyte interface with molecular simulations

Understanding the formation of the solid-electrolyte interphase (SEI) in lithium-ion batteries (LIBs) is an ongoing area of research due to its high degree of complexity and the difficulties encountered by experimental studies. Herein, we investigate the initial stage of SEI growth, the reduction reaction of ethylene carbonate (EC), from both a thermodynamic and kinetic approach with theory and molecular simulation. We employed both the potential distribution theorem (PDT) and the SMD implicit solvent model to EC solvation for the estimation of reduction potentials of Li$^+$, EC, and Li$^+$-solvating EC (s-EC), as well as reduction rate constants of EC and s-EC. We find that solvation effects greatly influence these quantities of interest, particularly the Li$^+$/Li reference electrode potential in EC solvent. Further, we also compute the inner- and outer-sphere reorganization energies for both EC and s-EC at the interface of liquid EC and a hydroxyl-terminated graphite surface, where total reorganization energies are predicted to be 76.6 and 88.9 kcal/mol, respectively. With the computed reorganization energies, we estimate reduction rate constants across a range of overpotentials and show that EC has a larger electron transfer rate constant than s-EC at equilibrium, despite s-EC being more thermodynamically favorable. Furthermore, this manuscript demonstrates how ion solvation effects largely govern the prediction of reduction potentials and electron transfer rate constants at the electrode-electrolyte interface.

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

Ethane and methane at high pressures: Structure and stability

We have performed a combined experimental and theoretical study of ethane and methane at high pressures of up to 120 GPa at 300 K using x-ray diffraction and Raman spectroscopies and the USPEX ab initio evolutionary structural search algorithm, respectively. For ethane, we have determined the crystallization point, for room temperature, at 2.7 GPa and also the low pressure crystal structure (phase A). This crystal structure is orientationally disordered (plastic phase) and deviates from the known crystal structures for ethane at low temperatures. Moreover, a pressure induced phase transition has been identified, for the first time, at 13.6 GPa to a monoclinic phase B, the structure of which is solved based on good agreement with the experimental results and theoretical predictions. For methane, our x-ray diffraction measurements are in agreement with the previously reported high-pressure structures and equation of state (EOS). Finally, we have determined the EOSs of ethane and methane, which provides a solid basis for the discussion of their relative stability at high pressures.

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

High repetition rate mapping of the interaction between a laser plasma and magnetized background plasma via laser induced fluorescence

In this work, the laminar coupling of energy between a laser-produced plasma and a background magnetized plasma was investigated via planar laser induced fluorescence diagnostic and magnetic flux probes. Experiments performed on the Large Plasma Device at the University of California, Los Angeles, mapped out the two-dimensional spatiotemporal evolution of the laser-plasma (debris) ion velocity distribution function (VDF) to assess debris-background coupling in a sub-Alfvénic regime. The acquisition of these data necessitates high repetition rate (1 Hz) as each dataset is the accumulation of thousands of laser shots, which would not be feasible in single-shot experiments. Fully kinetic, three-dimensional particle-in-cell simulations are compared to the measured VDFs to provide a framework in which we can understand the coupling of a sub-Alfvénic plasma flow through a preformed, magnetized plasma. The simulations display the same departure from the expected gyromotion of the debris plasma as observed in the experimental data, and in conjunction with the measured magnetic field traces, have led to the direct observation of the collisionless coupling via laminar fields.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Absolute calibration of the conical crystal configuration of the zinc spectrometer (ZSPEC) at the OMEGA laser facility

In this study, we present the absolute calibration of the conical crystal for the zinc spectrometer (ZSPEC), an x-ray spectrometer at the OMEGA laser facility at the Laboratory for Laser Energetics. The ZSPEC was originally designed to measure x-ray Thomson scattering using flat or cylindrically curved highly oriented pyrolytic graphite crystals centered around Zn He-alpha emission at 9 keV. To improve the useful spectral range and collection efficiency of the ZSPEC, a conical highly annealed pyrolytic graphite crystal was fabricated for the ZSPEC. The conically bent crystal in the Hall geometry produces a line focus perpendicular to the spectrometer axis, corresponding to the detector plane of electronic detectors at large scale laser facilities such as OMEGA, extending the useful range of the spectrometer to 7–11 keV. Further, using data collected using a microfocus Mo x-ray source, we determine important characteristics of ZSPEC such as the dispersion, spatial resolution, and absolute sensitivity of the instrument. A ray-trace model of ZSPEC provides another point of agreement in calculations of the ZSPEC dispersion and crystal response.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

The Vacuum Cherenkov Detector (VCD) for γ-ray measurements in inertial confinement fusion experiments

Inertial confinement fusion experiments at both the National Ignition Facility (NIF) and the Laboratory for Laser Energetics OMEGA laser facility currently utilize Cherenkov detectors, with fused silica as the Cherenkov medium. At the NIF, the Quartz Cherenkov Detectors improve the precision of neutron time-of-flight measurements; and at OMEGA, the Diagnostic for Areal Density provides measurements of capsule shell areal densities. An inherent property of fused silica is the radiator’s relatively low energy threshold for Cherenkov photon production (E threshold < 1 MeV), making it advantageous over gas-based Cherenkov detectors for experiments requiring low-energy γ detection. The Vacuum Cherenkov Detector (VCD) has been specifically designed for efficient detection of low energy γ’s. Its primary use is in implosion experiments, which will study reactions relevant to stellar and big-bang nucleosynthesis, such as T( 4 He,γ) 7 Li, 4 He( 3 He,γ) 7 Be, and 12 C(p,γ) 13 N. Further, the VCD is compatible with LLE’s standard Ten-Inch Manipulator diagnostic insertion module. This work will outline the design and characterization of the VCD as well as provide results from recent experiments conducted at the OMEGA laser facility.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

X-ray continuum spectroscopy of inertial confinement fusion implosions at the National Ignition Facility

A methodology for measuring x-ray continuum spectra of inertial confinement fusion (ICF) implosions is described. The method relies on the use of ConSpec, a high-throughput spectrometer using a highly annealed pyrolytic graphite crystal , which measures the spectra in the ≃20–30 keV range. Due to its conical shape, the crystal is sagittally focusing a Bragg-reflected x-ray spectrum into a line, which enhances the recorded x-ray emission signal above the high neutron-induced background accompanying ICF implosions at the National Ignition Facility. To improve the overall measurement accuracy, the sensitivity of the spectrometer measured in an off-line x-ray laboratory setting was revised. The error analysis was expanded to include the accuracy of the off-line measurements, the effect of the neutron-induced background, as well as the influence of possible errors in alignment of the instrument to the ICF target. Here we demonstrate how the improved methodology is applied in the analysis of ConSpec data with examples of a relatively low-neutron-yield implosion using a tritium–hydrogen–deuterium mix as a fuel and a high-yield deuterium–tritium (DT) implosion producing high level of the background. In both cases, the shape of the measured spectrum agrees with the exponentially decaying spectral shape of bremsstrahlung emission to within ±10%. In the case of the high-yield DT experiment, non-monotonic deviations slightly exceeding the measurement uncertainties are observed and discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Effects of mosaic crystal instrument functions on x-ray Thomson scattering diagnostics

Mosaic crystals, with their high integrated reflectivities, are widely employed in spectrometers used to diagnose high energy density systems. X-ray Thomson scattering (XRTS) has emerged as a powerful diagnostic tool of these systems, providing in principle direct access to important properties such as the temperature via detailed balance. However, the measured XRTS spectrum is broadened by the spectrometer instrument function (IF), and without careful consideration of the IF one risks misdiagnosing system conditions. Here, we consider in detail the IF of 40 and 100 μm mosaic Highly Annealed Pyrolytic Graphite crystals, and how the broadening varies across the spectrometer in an energy range of 6.7–8.6 keV. Notably, we find a strong asymmetry in the shape of the IF toward higher energies. As an example, we consider the effect of the asymmetry in the IF on the temperature inferred via XRTS for simulated 80 eV CH plasmas and find that the temperature can be overestimated if an approximate symmetric IF is used. We, therefore, expect a detailed consideration of the full IF will have an important impact on system properties inferred via XRTS in both forward modeling and model-free approaches.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Molecular aspect ratio effect on axial thermal transport in solution-spun carbon nanotube fibers

Neat, densely packed, and highly aligned carbon nanotube fibers (CNTFs) have appealing room-temperature axial thermal conductivity (⁠k⁠) and thermal diffusivity (⁠α⁠) for applications in lightweight heat spreading, flexible thermal connections, and thermoelectric active cooling. Although CNTFs are regularly produced from different input carbon nanotubes (CNTs), prior work has not quantified how the CNT molecular aspect ratio r (i.e., molecular length-to-diameter ratio) influences k and in well-aligned, packed CNTFs. Here, we perform self-heated steady-state and three-omega thermal measurements at room temperature on CNTF suspended in vacuum. Our results show that k increases from 150 to 380 W / mK for viscosity-averaged molecular aspect ratios increasing from r = 960 to 5600 and nanotube diameters of ~2 nm, which we attribute to the effects of thermal resistances between CNT bundles. CNTFs made with varying volume fraction Φ of constituent high-r and low-r CNT have properties that fall within or below the typical macroscopic rule-of-mixtures bounds. The thermal diffusivity α scales with k, leading to a sample-averaged volumetric heat capacity of 1.5 ± 0.3 MJ / m 3 K⁠. This work's findings that fibers made from longer CNT have larger k and α at room temperature motivate further investigation into thermal transport in solution-spun CNTF.

42 ENGINEERING↗
DOE OSTI2025

Ground state rotational and kinetic temperatures of C 2 molecules in a laser-produced plasma

This study presents an experimental comparison between rotational and kinetic temperatures of molecular species in a laser-produced plasma, utilizing tunable laser absorption spectroscopy. We analyzed high-resolution and time-resolved absorption spectra of 31 rotational transitions within the Phillips A 1 II u –X 1 Σ g 3-0 band of the C 2 molecule, measured from a laser-produced graphite plasma in ~2 Torr argon, within the 771–781 nm spectral range. Spectral fitting provided quantitative state column densities of C 2 rotational energy levels in the ground electronic and vibrational states. Boltzmann analysis revealed thermalized rotational distributions showing rotational temperatures decreasing from 3000 to 600 K within 5–500 μs following the onset of the laser plasma. The measured kinetic and rotational temperatures of C 2 molecules are comparable, suggesting that collisional processes in the laser-produced plasma are sufficient to maintain thermal equilibrium between the C 2 molecules and the Ar background gas.

Absorption spectroscopy↗
DOE OSTI2026

High-Q superconducting lumped-element resonators for low-mass axion searches

Low-frequency superconducting lumped-element resonators have recently attracted significant attention in the context of axion dark matter searches. Here, we present the design and implementation of a fixed-frequency superconducting resonator operating near 250 kHz, possessing an inductor volume of ∼1 liter and achieving an unloaded quality factor Q ≈ 2.1 × 10 6 . This resonator represents a significant improvement over the state of the art and informs the design of searches for low-mass axions.

Bosons↗
DOE OSTI2020

Field emission microscopy of carbon nanotube fibers: Evaluating and interpreting spatial emission

In this work, the authors quantify field emission properties of cathodes made from carbon nanotube (CNT) fibers. The cathodes were arranged in different configurations to determine the effect of cathode geometry on the emission properties. Various geometries were investigated including (1) flat cut fiber tip, (2) folded fiber, (3) looped fiber, and (4) fibers wound around a cylinder. The authors employ a custom field emission microscope to quantify I-V characteristics in combination with laterally resolved field-dependent electron emission area. Additionally, they look at the very early emission stages, first when a CNT fiber is turned on for the first time, which is then followed by multiple ramp-up/down runs. Upon the first turn on, all fibers demonstrated limited and discrete emission area. During ramping runs, all CNT fibers underwent multiple (minor and/or major) breakdowns, which improved emission properties in that turn-on field decreased and field enhancement factor and emission area both increased. It is proposed that breakdowns are responsible for removing initially undesirable emission sites caused by stray fibers higher than average. This initial breakdown process gives way to a larger emission area that is created when the CNT fiber subcomponents unfold and align with the electric field. Overall, the authors' results form the basis for careful evaluation of CNT fiber cathodes for dc or low frequency pulsed power systems in which large uniform area emission is required or for narrow beam high frequency applications in which high brightness is a must.

Image processing↗
DOE OSTI2023

Bias-pulsed atomic layer etching of 4H-silicon carbide producing subangstrom surface roughness

A new approach to atomic layer etching (ALE) has been demonstrated, and its application to 4H-SiC is reported here. By pulsing only the DC bias for an Ar/Cl2 inductively coupled plasma-reactive ion etching system, the etch cycle duration is reduced by more than an order of magnitude relative to conventional ALE processes. Gas flows are not changed throughout the ALE process. With this process protocol, we achieved an etch rate of 2.48±0.09 Å/cycle with 6 s cycles, an RMS surface roughness (Rq) of 0.83±0.08 Å, and an ALE synergy value of S = 99%. The parameters explored within this ALE process demonstrate effective subangstrom smoothening of 4H-SiC surfaces and is well-suited for a variety of classical and quantum device nanofabrication.

42 ENGINEERING↗
DOE OSTI2025

Development and transferability of neural-network models for plasma-surface interactions

Plasma-surface interactions are increasingly critical to modern technologies; yet, accurate molecular dynamics simulations remain limited by the capabilities of interatomic potentials. Deep Potentials (DPs) promise to revolutionize the field by providing a systematic method for producing accurate interatomic potentials. The primary challenge of DP development is selecting a dataset, which efficiently spans the set of atomic environments one expects to encounter in the subsequent molecular dynamics simulations. The computational cost of density functional theory calculations, which are the typical basis for DP development, makes it impossible to directly verify the quality of a given DP. To address this challenge, we explore the development of a deep-learned interatomic potential, “DeepREBO,” trained to reproduce the behavior of the REBO2 empirical potential, enabling direct validation of training methodology and transferability. Using an active learning framework, we begin with a minimal dataset and iteratively expand it to train a Deep Potential-Smooth Edition model that faithfully reproduces REBO2 results for 25 eV hydrogen bombardment of diamond (001), a particularly challenging case. We show that small, carefully curated datasets can outperform large, unguided ones, with effective models requiring fewer than 15 000 snapshots. Subsequent transferability tests demonstrate that while DeepREBO generalizes well to diamond (111) surfaces, performance degrades for amorphous carbon or higher-energy impacts, highlighting the need for use-case-specific training data. We also evaluate methods to improve short-range repulsion. This study outlines best practices for training robust deep potentials and underscores the importance of dataset design for predictive plasma simulations.

Ab-initio molecular dynamics↗
DOE OSTI2020

Slag Management of Carbon Feedstock Used in Gasification FY17 TCF between Eastman Chemical and NETL (Final Report)

NETL, in collaboration with Eastman Chemical Corp (Kingsport, TN), targeted the joint evaluation and refinement of a slag management program developed by NETL (NETL IP, patent applied for) to control gasifier slag properties formed from ash in individual or combinations of different coal-based carbon feedstock materials and specific slag modifiers used in gasification. Slag forms from mineral or organic-metallic impurities in the carbon feedstock that melt at the high temperatures of gasification, coalescing to form a liquid (slag) that must flow from the gasifier. Slag additives, also known as slag modifiers, are often added to the carbon feedstock to modify the ash chemistry and achieve desired slag flow properties at target temperatures used in gasification. If slag does not flow from a gasifier, its buildup within the gasification chamber will cause either gasifier shutdown to physically remove the slag (consuming time and damaging the protective refractory lining), or the gasification temperature must be increased to lower slag viscosity so it can flow from the gasifier, leading to greater refractory wear/corrosion, along with increased fouling and downstream component wear. Because of these issues, gasification is typically targeted at the lowest temperature possible where slag will flow in a controlled manner (a temperature range called T100 for the lowest temperature, with T250 being the highest temperature where the slag has achieved the desired fluidity). That temperature range also needs to yield a desired syngas composition, highlighting the importance of knowing and being able to control carbon feedstock slag viscosity and the temperature of thermal breakdown of the carbon feedstock. Slag viscosity varies with changes in the gasification chamber temperature, oxygen partial pressure, and slag chemistry. The slag model work with Eastman Chemical targeted predicting and controlling molten coal ash slag behavior at specific gasification conditions. The final goal of the refined model was to develop/refine the NETL slag model so a gasifier operator would be able to predict slag behavior prior to purchasing or using a carbon feedstock and control slag properties once a carbon feedstock is being gasified, allowing a gasifier user to determine what mineral additives or blends of different carbon materials would be needed to achieve desired slag properties at targeted gasification conditions. For a given carbon feedstock and desired gasification condition, the actual gasification cost and slag behavior would be able to be predicted using the slag management program in advance of purchasing or using the carbon feedstock – allowing accurate control of slag ash behavior in real time. As part of the TCF project work with Eastman Chemical, the viscosity of several ash compositions of interest to them would be measured and used to populate the slag model, along with a large database of historical slag temperature, chemistry, and viscosity information they possess – information that would in-crease the predictive accuracy of the slag management model with slag ash chemistry of interest to them. As part of the model evaluation and refinement, the predictive model and its database will be installed on computers at Eastman Chemical and used to manage slag properties in a gasifier during real-time operation of their gasifier. In summary, success of the slag management program at Eastman Chemical would support its use by other gasifier operators to manage slag chemistry and properties over other desired gasification temperature ranges, allowing greater process control and efficiency of their carbon feedstock conversion during gasification.

01 COAL, LIGNITE, AND PEAT↗
NASA NTRS1984

Alternate nozzle ablative materials program

Four subscale solid rocket motor tests were conducted successfully to evaluate alternate nozzle liner, insulation, and exit cone structural overwrap components for possible application to the Space Shuttle Solid Rocket Motor (SRM) nozzle asasembly. The 10,000 lb propellant motor tests were simulated, as close as practical, the configuration and operational environment of the full scale SRM. Fifteen PAN based and three pitch based materials had no filler in the phenolic resin, four PAN based materials had carbon microballoons in the resin, and the rest of the materials had carbon powder in the resin. Three nozzle insulation materials were evaluated; an aluminum oxide silicon oxide ceramic fiber mat phenolic material with no resin filler and two E-glass fiber mat phenolic materials with no resin filler. It was concluded by MTI/WD (the fabricator and evaluator of the test nozzles) and NASA-MSFC that it was possible to design an alternate material full scale SRM nozzle assembly, which could provide an estimated 360 lb increased payload capability for Space Shuttle launches over that obtainable with the current qualified SRM design.

Kimmel, N. A.↗
NASA NTRS2015

Structural CNT Composites: Developing a Carbon Nanotube Filament Winder - Part I

Carbon nanotube (CNT) based materials promise advances in the production of high strength and multifunctional components for aerospace and other applications. Specifically, in tension dominated applications, the latest CNT based filaments are yielding composite properties comparable to or exceeding composites from more established fibers such as Kevlar and carbon fiber. However, for the properties of these materials to be fully realized at the component level, suitable manufacturing processes have to be developed. These materials handle differently from conventional fibers, with different wetting characteristics and behavior under load. The limited availability of bulk forms also requires that the equipment be scaled down accordingly to tailor the process development approach to material availability. Here, the development of hardware and software for filament winding of carbon nanotube based tapes and yarns is described. This hardware features precision guidance of the CNT material and control of the winding tension over a wide range in an open architecture that allows for effective process control and troubleshooting during winding. Use of the filament winder to develop CNT based Composite Overwrapped Pressure Vessels (COPVs) shall also be discussed.

Sauti, Godfrey↗
NASA NTRSDate not supplied

Investigation of the Effect of Etch Pits on the Material Properties of Carbon Fiber Structures

It is well known that etch pits are formed on carbon surfaces during their consumption in reactive gas environments such as during ablation of carbon-based thermal protection system (TPS) materials. These pits start out from atomic defects on the carbon surface, grow in size and then ultimately lead to the complete removal of the solid carbon material. However, the effect of such etch pits on the material properties of carbon ablators such as FiberForm are poorly understood, as the maximum size of pits are on the order of microns in size, which makes them hard to observe experimentally. Hence, we have developed a module within the Porous Microstructure Analysis code PuMA that can generate etch pits on an arbitrary material surface, with a prescribed distribution of pit size and density. We use this newly developed module to calculate material properties of FiberForm, which is the base material for one of the most commonly used TPS materials - Phenolic Impregnated Carbon Ablator (PICA). The detailed microstructure of FiberForm in PuMA will either be generated synthetically or obtained from X-ray microtomography. Our simulations show that material properties such as the thermal conductivity and tortuosity decrease with increasing degree of pitting. This will be helpful to more accurately predict the degradation of carbon-based TPS during ablation, and furthermore may allow us to identify previously unknown TPS failure modes due to pitting.

PuMA↗