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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 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Nitric acid treated multi-walled carbon nanotubes optimized by Taguchi method

Electron transfer rate (ETR) of CNTs can be enhanced by increasing the amounts of COOH groups to their wall and opened tips. With the aim to achieve the highest production amount of COOH, Taguchi robust design has been used for the first time to optimize the surface modification of MWCNTs by nitric acid oxidation. Three main oxidation parameters which are concentration of acid, treatment temperature and treatment time have been selected as the control factors that will be optimized. The amounts of COOH produced are measured by using FTIR spectroscopy through the absorbance intensity. From the analysis, we found that acid concentration and treatment time had the most important influence on the production of COOH. Meanwhile, the treatment temperature will only give intermediate effect. The optimum amount of COOH can be achieved with the treatment by 8.0 M concentration of nitric acid at 120 °C for 2 hour.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Investigation of N2 adsorption on Fe3O4(001) using ambient pressure X-ray photoelectron spectroscopy and density functional theory

Reactions on iron oxide surfaces are prevalent in various chemical processes from heterogeneous catalysts to minerals. Nitrogen (N2) is known to dissociate on iron surfaces, a precursor for ammonia production in the Haber–Bosch process, where the dissociation of N2 is the limiting step in the reaction under equilibrium conditions. However, little is known about N2 adsorption on other iron-based materials, such as iron oxide surfaces that are ubiquitous in soils, steel pipelines, and other industrial materials. An atomistic description is reported for the binding of N2 on the Fe3O4(001) surface using first principles calculations with ambient pressure X-ray photoelectron spectroscopy. Two primary adsorption sites are experimentally identified from N2 dissociation on Fe3O4(001). The electronic signatures associated with the valence band region unambiguously show how the electronic structure of magnetite transforms near ambient pressures due to the binding of atomic nitrogen to different surface sites. Overall, the experimental and theoretical results of our study bridge the gap between ultra-high vacuum studies and reaction conditions to provide insight into other nitrogen-based chemistry on iron oxide surfaces that impact the agriculture and energy industries.

Degaga, Gemechis D. (ORCID:0000000205097118)↗
DOE OSTI2024

Torsional force microscopy of van der Waals moirés and atomic lattices

In a stack of atomically thin van der Waals layers, introducing interlayer twist creates a moiré superlattice whose period is a function of twist angle. Changes in that twist angle of even hundredths of a degree can dramatically transform the system’s electronic properties. Setting a precise and uniform twist angle for a stack remains difficult; hence, determining that twist angle and mapping its spatial variation is very important. Techniques have emerged to do this by imaging the moiré, but most of these require sophisticated infrastructure, time-consuming sample preparation beyond stack synthesis, or both. In this work, we show that torsional force microscopy (TFM), a scanning probe technique sensitive to dynamic friction, can reveal surface and shallow subsurface structure of van der Waals stacks on multiple length scales: the moirés formed between bi-layers of graphene and between graphene and hexagonal boron nitride (hBN) and also the atomic crystal lattices of graphene and hBN. In TFM, torsional motion of an Atomic Force Microscope (AFM) cantilever is monitored as it is actively driven at a torsional resonance while a feedback loop maintains contact at a set force with the sample surface. TFM works at room temperature in air, with no need for an electrical bias between the tip and the sample, making it applicable to a wide array of samples. It should enable determination of precise structural information including twist angles and strain in moiré superlattices and crystallographic orientation of van der Waals flakes to support predictable moiré heterostructure fabrication.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

BCS-BEC crossover in a (t 2g ) 4 excitonic magnet

The condensation of spin-orbit-induced excitons in t 2 g 4 electronic systems is attracting considerable attention. At large Hubbard U , antiferromagnetism was proposed to emerge from the Bose-Einstein Condensation (BEC) of triplons ( J eff = 1 ). Furthermore, we show that even at intermediate U regimes, the spin-orbit exciton condensation is possible leading also to staggered magnetic order. The canonical electron-hole excitations (excitons) transform into local triplon excitations at large U , and this BEC strong coupling regime is smoothly connected to the intermediate U excitonic insulator region. We solved the degenerate three-orbital Hubbard model with spin-orbit coupling ( λ ) in one dimension using the density matrix renormalization group, while in two dimensions we use the Hartree-Fock approximation (HFA). Employing these techniques, we provide the full λ versus U phase diagrams for both one- and two-dimensional lattices. Our main result is that at intermediate Hubbard U , increasing λ at fixed U the system transitions from an incommensurate spin-density-wave metal to a Bardeen-Cooper-Schrieffer (BCS) excitonic insulator, with coherence length r coh of O ( a ) and O ( 10 a ) in 1 d and 2 d , respectively, with a being the lattice spacing. Further increasing λ , the system eventually crosses over to the BEC limit (with r coh ≪ a ).

1-dimensional systems↗
DOE OSTI2016

Erratum: Creation of X-Ray Transparency of Matter by Stimulated Elastic Forward Scattering [Phys. Rev. Lett. 115 , 107402 (2015)]

X-ray absorption by matter has long been described by the famous Beer-Lambert law. Here we show how this fundamental law needs to be modified for high-intensity coherent x-ray pulses, now available at x-ray free electron lasers, due to the onset of stimulated elastic forward scattering. We present an analytical expression for the modified polarization-dependent Beer-Lambert law for the case of resonant core-to-valence electronic transitions and incident transform limited x-ray pulses. Upon transmission through a solid, the absorption and dichroic contrasts are found to vanish with increasing x-ray intensity, with the stimulation threshold lowered by orders of magnitude through a super-radiative coherent effect. Our results have broad implications for the study of matter with x-ray lasers.

MATSCI↗
DOE OSTI2020

Potential of Attosecond Coherent Diffractive Imaging

Attosecond science has been transforming our understanding of electron dynamics in atoms, molecules, and solids. However, to date almost all of the attoscience experiments have been based on spectroscopic measurements because attosecond pulses have intrinsically very broad spectra due to the uncertainty principle and are incompatible with conventional imaging systems. In this paper we report an important advance towards achieving attosecond coherent diffractive imaging. Using simulated attosecond pulses, we simultaneously reconstruct the spectrum, 17 probes, and 17 spectral images of extended objects from a set of ptychographic diffraction patterns. We further confirm the principle and feasibility of this method by successfully performing a ptychographic coherent diffractive imaging experiment using a light-emitting diode with a broad spectrum. We believe this work clears the way to an unexplored domain of attosecond imaging science, which could have a far-reaching impact across different disciplines.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A design of resonant inelastic X-ray scattering (RIXS) spectrometer for spatial- and time-resolved spectroscopy

The optical design of a Hettrick–Underwood-style soft X-ray spectrometer with Wolter type 1 mirrors is presented. The spectrometer with a nominal length of 3.1 m can achieve a high resolving power (resolving power higher than 10000) in the soft X-ray regime when a small source beam (<3 µm in the grating dispersion direction) and small pixel detector (5 µm effective pixel size) are used. Adding Wolter mirrors to the spectrometer before its dispersive elements can realize the spatial imaging capability, which finds applications in the spectroscopic studies of spatially dependent electronic structures in tandem catalysts, heterostructures, etc . In the pump–probe experiments where the pump beam perturbs the materials followed by the time-delayed probe beam to reveal the transient evolution of electronic structures, the imaging capability of the Wolter mirrors can offer the pixel-equivalent femtosecond time delay between the pump and probe beams when their wavefronts are not collinear. In combination with some special sample handing systems, such as liquid jets and droplets, the imaging capability can also be used to study the time-dependent electronic structure of chemical transformation spanning multiple time domains from microseconds to nanoseconds. The proposed Wolter mirrors can also be adopted to the existing soft X-ray spectrometers that use the Hettrick–Underwood optical scheme, expanding their capabilities in materials research.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Investigation of Various Transformer Topologies for HF Isolation Applications

High-frequency (HF) transformers are an essential part of many power electronic devices. The performance and behavior of HF transformers can greatly affect the efficiency and performance of all systems, particularly, from a parasitic parameter point of view. In this article, HF transformers' parasitic parameters, such as leakage inductances and parasitic capacitances, are analyzed using a novel analytical method, finite element method (FEM), and experimental measurements of different structures and winding arrangements. Also, the magnetic field, electric field, electric displacement field, and electric potential distribution within the transformers are simulated and analyzed. Four different HF transformers with E and U cores with different windings are designed and analyzed. Investigation outcomes help to classify structures according to the trade-off between leakage inductances and series parasitic capacitances. This information can later be used for the optimal selection and design of transformers as a function of their operating frequency for any power rating and voltage level. Moreover, 3-D FEM and experimental results validate the proposed methodology to be used for designing HF transformers in high-voltage/power applications.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2012

Gain and loss mechanisms for neutral species in low pressure fluorocarbon plasmas by infrared spectroscopy

This article examines the chemical reaction pathways of stable neutral species in fluorocarbon plasmas. Octafluorocyclobutane (c-C{sub 4}F{sub 8}) inductively coupled plasma discharges were found to primarily produce stable and metastable products downstream from the discharge, including c-C{sub 4}F{sub 8}, C{sub 2}F{sub 4}, C{sub 2}F{sub 6}, CF{sub 4}, C{sub 3}F{sub 8}, C{sub 4}F{sub 10}, C{sub 3}F{sub 6}, and CF{sub 2}. A novel analysis technique allows the estimation of gain and loss rates for neutral species in the steady state as functions of residence time, pressure, and discharge power. The gain and loss rates show that CF{sub 4}, C{sub 2}F{sub 6}, C{sub 3}F{sub 8}, and C{sub 4}F{sub 10} share related gain mechanisms, speculated to occur at the surface. Further analysis confirms that CF{sub 2} is predominantly produced at the chamber walls through electron impact dissociation of C{sub 2}F{sub 4} and lost through gas-phase addition reactions to form C{sub 2}F{sub 4}. Additionally, time-resolved FTIR spectra provide a second-order rate coefficient of 1.8 Multiplication-Sign 10{sup -14} cm{sup 3}/s for the gas-phase addition of CF{sub 2} to form C{sub 2}F{sub 4}. Finally, C{sub 2}F{sub 4,} which is much more abundant than CF{sub 2} in the discharge, is shown to be dominantly produced through electron impact dissociation of c-C{sub 4}F{sub 8} and lost through either surface or gas-phase addition reactions.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Electrochemical characteristics of plasma-etched black silicon as anodes for Li-ion batteries

Nanostructured silicon as an anode material for Li-ion batteries is produced for the first time by inductively coupled plasma–plasma etching of Si wafers in the black silicon regime. The microscopic structure strongly resembles other types of nanostructured silicon, with a well-arranged nanostructure possessing a sufficient porosity for accommodating large volume expansion. Despite these features, however, a high first-cycle irreversible capacity loss and a poor cycle life are observed. The main reason for these poor features is the formation of a thick solid-electrolyte interphase (SEI) layer related to the surface condition of the pristine nanostructured black silicon (b-Si) electrode. Therefore, the cycle life of the b-Si electrode is heavily influenced by the constant reformation of the SEI layer depending upon the surface composition in spite of the presence of nanostructured Si. In the fast lithiation experiments, the nanostructure region of the b-Si electrode is detached from the Si substrate owing to the kinetics difference between the lithium ion diffusion and the electron injection and phase transformation in the nanostructured Si region. This means that more Si substrate is involved in lithiation at high current rates. It is therefore important to maintain balance in the chemical kinetics during the lithiation of nanostructured Si electrodes with a Si substrate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Experimental (X-ray, FT-IR, and UV-Vis Spectroscopy) and Theoretical Methods (DFT Study) of N'-(Dipyridin-2-ylmethylene)-4-methylbenzenesulfonohydrazide

A new hydrazone derivative was synthesized and characterized by IR, UV-Vis spectroscopy, elemental analysis and single-crystal X-ray diffraction. The compound was established to reveal antibacterial activity. The compound (C{sub 18}H{sub 16}N{sub 4}O{sub 2}S) crystallizes in monoclinic crystal system with C2/c space group. The molecular structure is stabilized by a C–H···O intermolecular hydrogen bond. Quantum chemical calculations based on DFT/B3LYP/6-31G(d, p) were carried out and the results were compared with the experimental data. The calculated vibrational frequencies were used to determine the types of molecular motions associated with each of the observed experimental bands. UV-Vis absorption spectra of the compound calculated by TD-DFT have been ascribed to their corresponding molecular structure and electron transitions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Quantum and classical correlations in electron-nuclear spin echo

The quantum properties of dynamic correlations in a system of an electron spin surrounded by nuclear spins under the conditions of free induction decay and electron spin echo have been studied. Analytical results for the time evolution of mutual information, classical part of correlations, and quantum part characterized by quantum discord have been obtained within the central-spin model in the high-temperature approximation. The same formulas describe discord in both free induction decay and spin echo although the time and magnetic field dependences are different because of difference in the parameters entering into the formulas. Changes in discord in the presence of the nuclear polarization β{sub I} in addition to the electron polarization β{sub S} have been calculated. It has been shown that the method of reduction of the density matrix to a two-spin electron-nuclear system provides a qualitatively correct description of pair correlations playing the main role at β{sub S} ≈ β{sub I} and small times. At large times, such correlations decay and multispin correlations ensuring nonzero mutual information and zero quantum discord become dominant.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Molecular Engineering toward Stabilized Interface: An Electrolyte Additive for High-Performance Li-Ion Battery

A novel electrolyte additive, 3-oxabicyclo[3.1.0]hexane-2,4-dione (OHD), has been discovered and evaluated in Li- 1.1 (Mn 1/3 Ni 1/3 Co 1/3 ) 0.9 O 2 /graphite cells under elevated temperature. When an appropriate amount of OHD is used, the cell capacity retention is improved from 60% (Gen 2 electrolyte alone) to 82% (Gen 2 electrolyte plus OHD) after 200 cycles with no obvious impedance increase. The amount of OHD added is the key to achieving the superior cell performance. In conclusion, the effect of OHD additive was investigated by means of electrochemical analysis, fourier transform infrared spectroscopy, scanning electron microscopy, and density functional theory computation.

25 ENERGY STORAGE↗
DOE OSTI2012

Analysis of Casein Biopolymers Adsorption to Lignocellulosic Biomass as a Potential Cellulase Stabilizer

Although lignocellulosic materials have a good potential to substitute current feedstocks used for ethanol production, conversion of these materials to fermentable sugars is still not economical through enzymatic hydrolysis. High cost of cellulase has prompted research to explore techniques that can prevent from enzyme deactivation. Colloidal proteins of casein can form monolayers on hydrophobic surfaces that alleviate the de-activation of protein of interest. Scanning electron microscope (SEM), fourier transform infrared spectroscopy (FT-IR), capillary electrophoresis (CE), and Kjeldahl and BSA protein assays were used to investigate the unknown mechanism of action of induced cellulase activity during hydrolysis of casein-treated biomass. Adsorption of casein to biomass was observed with all of the analytical techniques used and varied depending on the pretreatment techniques of biomass. FT-IR analysis of amides I and II suggested that the substructure of protein from casein or skim milk were deformed at the time of contact with biomass. With no additive, the majority of one of the cellulase mono-component, 97.1 ± 1.1, was adsorbed to CS within 24 h, this adsorption was irreversible and increased by 2% after 72 h. However, biomass treatment with skim-milk and casein reduced the adsorption to 32.9% ± 6.0 and 82.8% ± 6.0, respectively.

Eckard, Anahita Dehkhoda↗
DOE OSTI2017

Preparation and characterization of flax, hemp and sisal fiber-derived mesoporous activated carbon adsorbents

The first aim of this study was to investigate mesoporous activated carbon adsorbents from sisal, hemp, and flax fibers by cost-effective methods. Fibers were impregnated with low concentration (20 wt.%) phosphoric acid. Carbonization temperatures were defined by thermal analysis. Bast fibers (hemp, flax) decompose at lower temperatures (419.36°C, 434.96°C) than leaf fibers (sisal, 512.92°C). The second aim was to compare bast and leaf fibers-derived activated carbon adsorbents by determining physical adsorption properties, chemical compositions, scanning electron microscope, and Fourier transform infrared spectroscopy. Results showed that natural fibers have good candidates to prepare mesoporous activated carbon adsorbents with high surface area (1186–1359 m2/g), high mesopore percentage (60–72%), and high C content (80–86%). Even though leaf-derived activated carbon developed more mesoporous structure (72%), bast-derived activated carbons provided higher surface areas (S hemp = 1359 m 2 /g; S flax = 1257 m 2 /g) and C content. Fourier transform infrared spectra for bast fibers-derived activated carbon adsorbents were quite similar while leaf fiber-derived activated carbon adsorbent had a different spectrum.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Ultrafast visualization of phase transitions in nonequilibrium warm dense matter

Intense ultrafast laser excitation brings materials into highly nonequilibrium states with complex solid–liquid phase transitions. These ultrafast processes yield warm dense matter (WDM) conditions characterized by comparable thermal and Fermi energies, and strong ion–ion coupling. Here, we review recent studies employing mega-electron-volt ultrafast electron diffraction to resolve the structural dynamics of nonequilibrium WDM created by femtosecond laser heating of solids. Furthermore, for the study of warm dense gold, the results showed homogeneous melting that occurs within tens of picoseconds at absorbed energy densities of 0.4–1.4 MJ/kg. These results constrained the electron–ion coupling rate and revealed the melting sensitivity to nucleation seeds. For the study of radiation-damaged tungsten, the results showed a melting transition below the melting temperature. Molecular dynamics simulations suggested that this melting behavior is driven by vacancy defect clusters from radiation damage. These studies provided atomic-level insights into the melting behavior of materials under extreme conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Seeing is Believing: Autonomous Microscopy and the Data Revolution in Materials Science

This presentation explores the transformative potential of autonomous electron microscopy and artificial intelligence (AI) in accelerating materials science discovery, particularly for energy applications and materials operating in extreme environments. We discuss pioneering self-driving laboratories at NREL designed to intelligently probe material synthesis and degradation across multiple scales, aiming to rapidly bridge the gap between atomic-level understanding and the development of high-performance, reliable materials. Utilizing advanced machine learning techniques, such as few-shot learning and multimodal analysis integrating imaging and spectroscopy, we demonstrate methods to extract actionable descriptors for material behavior, quantify complex microstructural evolution, and statistically link synthesis parameters to defect populations. This AI-driven approach promises to accelerate the creation of predictive materials tailored for specific missions, enabling faster development cycles and enhanced material assurance.

36 MATERIALS SCIENCE↗