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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 1,441 records · Page 80
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

High-Performance Titanium Oxynitride Thin Films for Electrocatalytic Water Oxidation

TiN x O y (TiNO) thin films with superior electrochemical properties have been synthesized in situ using a pulsed laser deposition method and a varied oxygen partial pressure from 5 to 25 mTorr. In this study, the electrochemical overpotential of these TiNO films for water oxidation was found to be as low as 290 mV at 10 mA/cm 2 , which is among the lowest overpotential values reported. The Tafel slopes, indicative of a rate of increase of electrode potential with respect to current, for these films are determined to be in the range of 85–57 mV/decade. These results further demonstrate the superiority of TiNO thin film as electrocatalyst for water oxidation to generate fossil-free fuels. The improvement in the electrocatalytic behavior of the semiconducting TiNO thin films is explained based on an adjustment in the valence band maximum edge and an enhancement in the number of electrochemically active sites. Both effects are realized by the substitution of N by O, forming a TiNO lattice that is isostructural with the rock-salt TiN lattice. These findings appear to assume significant importance in light of water electrolysis to produce fuels for the development of environmentally friendly power sources.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Static Corrosion Summary: Static Corrosion Testing, Haynes 230 Recession Rate, Chloride Salts

In this project, the best material and processes that we have available now are used build a pump for validation testing and to be able to provide a quotation for a pump for the Gen3 CSP Phase 3 test facility. Enough high temperature and aged material data is collected to be able to safely design a pump with a high level of confidence of good performance. Manufacturing processes for the nano-composite material including spray coating and joining methods are investigated. These processes enable application of this novel material to pump components.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Four-dimensional dose reconstruction through in vivo phase matching of cine images of electronic portal imaging device

Purpose: A method is proposed to reconstruct a four-dimensional (4D) dose distribution using phase matching of measured cine images to precalculated images of electronic portal imaging device (EPID). Methods: (1) A phantom, designed to simulate a tumor in lung (a polystyrene block with a 3 cm diameter embedded in cork), was placed on a sinusoidally moving platform with an amplitude of 1 cm and a period of 4 s. Ten-phase 4D computed tomography (CT) images of the phantom were acquired. A planning target volume (PTV) was created by adding a margin of 1 cm around the internal target volume of the tumor. (2) Three beams were designed, which included a static beam, a theoretical dynamic beam, and a planning-optimized dynamic beam (PODB). While the theoretical beam was made by manually programming a simplistic sliding leaf motion, the planning-optimized beam was obtained from treatment planning. From the three beams, three-dimensional (3D) doses on the phantom were calculated; 4D dose was calculated by means of the ten phase images (integrated over phases afterward); serving as “reference” images, phase-specific EPID dose images under the lung phantom were also calculated for each of the ten phases. (3) Cine EPID images were acquired while the beams were irradiated to the moving phantom. (4) Each cine image was phase-matched to a phase-specific CT image at which common irradiation occurred by intercomparing the cine image with the reference images. (5) Each cine image was used to reconstruct dose in the phase-matched CT image, and the reconstructed doses were summed over all phases. (6) The summation was compared with forwardly calculated 4D and 3D dose distributions. Accounting for realistic situations, intratreatment breathing irregularity was simulated by assuming an amplitude of 0.5 cm for the phantom during a portion of breathing trace in which the phase matching could not be performed. Intertreatment breathing irregularity between the time of treatment and the time of planning CT was considered by utilizing the same reduced amplitude when the phantom was irradiated. To examine the phase matching in a humanoid environment, the matching was also performed in a digital phantom (4D XCAT phantom). Results: For the static, the theoretical, and the planning-optimized dynamic beams, the 4D reconstructed doses showed agreement with the forwardly calculated 4D doses within the gamma pass rates of 92.7%, 100%, and 98.1%, respectively, at the isocenter plane given by 3%/3 mm criteria. Excellent agreement in dose volume histogram of PTV and lung-PTV was also found between the two 4D doses, while substantial differences were found between the 3D and the 4D doses. The significant breathing irregularities modeled in this study were found not to be noticeably affecting the reconstructed dose. The phase matching was performed equally well in a digital phantom. Conclusions: The method of retrospective phase determination of a moving object under irradiation provided successful 4D dose reconstruction. This method will provide accurate quality assurance and facilitate adaptive therapy when distinguishable objects such as well-defined tumors, diaphragm, and organs with markers (pancreas and liver) are covered by treatment beam apertures.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Laboratory-Based X-ray Absorption Spectroscopy on a Working Pouch Cell Battery at Industrially-Relevant Charging Rates

Li-ion battery (LIB) research has continuing importance for the entire range of applications from consumer products to vehicle electrification and grid stabilization. In many cases, standard electrochemical methods only provide an overall voltage or specific capacity, giving an inadequate description of parallel redox processes or chemical gradients at the particle and pack level. X-ray absorption fine structure (XAFS) is frequently used to augment bulk electrochemical data, as it provides element-specific changes in oxidation state and local atomic structure. Such microscopic descriptors are crucial for elucidating charge transfer and structural changes associated with bonding or site mixing, two key factors in evaluating state of charge and modes of cell failure. However, the impact of XAFS on LIB research has been significantly constrained by a logistical barrier: contemporary XAFS work is performed almost exclusively at synchrotron X-ray light sources, where beamtime is infrequent and experiment time-frames are limited. In this report we show that modern laboratory-based XAFS cannot only be applied to, e.g., characterization of ex situ LIB electrode materials, but can also be used for operando studies at industrially-relevant charging rates in a standard pouch cell preparation. Such capability enables accelerated discovery of new materials and improved operation modes for LIBs.

25 ENERGY STORAGE↗
DOE OSTI2024

Multivariate Machine Learning Models of Nanoscale Porosity from Ultrafast NMR Relaxometry

Abstract Nanoporous materials are of great interest in many applications, such as catalysis, separation, and energy storage. The performance of these materials is closely related to their pore sizes, which are inefficient to determine through the conventional measurement of gas adsorption isotherms. Nuclear magnetic resonance (NMR) relaxometry has emerged as a technique highly sensitive to porosity in such materials. Nonetheless, streamlined methods to estimate pore size from NMR relaxometry remain elusive. Previous attempts have been hindered by inverting a time domain signal to relaxation rate distribution, and dealing with resulting parameters that vary in number, location, and magnitude. Here we invoke well‐established machine learning techniques to directly correlate time domain signals to BET surface areas for a set of metal‐organic frameworks (MOFs) imbibed with solvent at varied concentrations. We employ this series of MOFs to establish a correlation between NMR signal and surface area via partial least squares (PLS), following screening with principal component analysis, and apply the PLS model to predict surface area of various nanoporous materials. This approach offers a high‐throughput, non‐destructive way to assess porosity in c.a. one minute. We anticipate this work will contribute to the development of new materials with optimized pore sizes for various applications.

Fricke, Sophia N.↗
DOE OSTI2024

Multivariate Machine Learning Models of Nanoscale Porosity from Ultrafast NMR Relaxometry

Abstract Nanoporous materials are of great interest in many applications, such as catalysis, separation, and energy storage. The performance of these materials is closely related to their pore sizes, which are inefficient to determine through the conventional measurement of gas adsorption isotherms. Nuclear magnetic resonance (NMR) relaxometry has emerged as a technique highly sensitive to porosity in such materials. Nonetheless, streamlined methods to estimate pore size from NMR relaxometry remain elusive. Previous attempts have been hindered by inverting a time domain signal to relaxation rate distribution, and dealing with resulting parameters that vary in number, location, and magnitude. Here we invoke well‐established machine learning techniques to directly correlate time domain signals to BET surface areas for a set of metal‐organic frameworks (MOFs) imbibed with solvent at varied concentrations. We employ this series of MOFs to establish a correlation between NMR signal and surface area via partial least squares (PLS), following screening with principal component analysis, and apply the PLS model to predict surface area of various nanoporous materials. This approach offers a high‐throughput, non‐destructive way to assess porosity in c.a. one minute. We anticipate this work will contribute to the development of new materials with optimized pore sizes for various applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

AlF 3 Surface-Coated Li[Li 0.2 Ni 0.17 Co 0.07 Mn 0.56 ]O 2 Nanoparticles with Superior Electrochemical Performance for Lithium-Ion Batteries

For Li-rich layered cathode materials considerable attention has been paid owing to their high capacity performance for Li-ion batteries (LIBs). In our work, layered Li-rich Li[Li 0.2 Ni 0.17 Co 0.07 Mn 0.56 ]O 2 nanoparticles are surface-modified with AlF 3 through a facile chemical deposition method. The AlF 3 surface layers have little impact on the structure of the material and act as buffers to prevent the direct contact of the electrode with the electrolyte; thus, they enhance the electrochemical performance significantly. The 3 wt% AlF 3 -coated Li-rich electrode exhibits the best cycling capability and has a considerably enhanced capacity retention of 83.1% after 50 cycles. Moreover, the rate performance and thermal stability of the 3 wt% AlF3-coated electrode are also clearly improved. Finally, surface analysis indicates that the AlF 3 coating layer can largely suppress the undesirable growth of solid electrolyte interphase (SEI) film and, therefore, stabilizes the structure upon cycling.

25 ENERGY STORAGE↗
DOE OSTI2019

Relativistic large scale CI calculations of energies, transition rates and lifetimes in Ca-like ions between Co VIII and Zn XI

Energies, E1, E2 and M1 transition rates and lifetimes are reported for the lowest 134 fine-structure levels of the 3p{sup 6}3d{sup 2}, 3p{sup 6}3d4s, 3p{sup 5}3d{sup 3} and 3p{sup 6}3d4p configurations in all Ca-like ions between Co VIII and Zn XI. The calculations have been performed using the multiconfiguration Dirac–Hartree–Fock (MCDHF) and relativistic configuration interaction (RCI) methods. Important core–valance and core–core electron correlation effects are systematically accounted with large scale configuration interaction expansion. The Breit interaction and leading quantum-electrodynamical (QED) contributions such as the vacuum polarization and self-energy corrections are also included in the RCI calculations. The results are compared with the compiled data from the NIST ASD and other calculations to evaluate the accuracy of the present calculations. Our results have good agreement with previous relativistic many-body perturbation theory (RMBPT) calculations and the data from the NIST ASD, except for Zn XI. Present calculations provide some missing data, especially for Cu X and Zn XI, in the NIST ASD.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Non-Straub type actin from molluscan catch muscle

We have developed a method of obtaining natural actin from smooth muscles of the bivalves on the example of the Crenomytilus grayanus catch muscle. The muscles were previously rigorized to prevent a loss of thin filaments during homogenization and washings. Thin filaments were isolated with a low ionic strength solution in the presence of ATP and sodium pyrophosphate. Surface proteins of thin filaments-tropomyosin, troponin, calponin and some minor actin-binding proteins-were dissociated from actin filaments by increasing the ionic strength to 0.6 M KCL. Natural fibrillar actin obtained in that way depolymerizes easily in low ionic strength solutions commonly used for the extraction of Straub-type actin from acetone powder. Purification of natural actin was carried out by the polymerization–depolymerization cycle. The content of inactivated actin remaining in the supernatant is much less than at a similar purification of Straub-type actin. A comparative investigation was performed between the natural mussel actin and the Straub-type rabbit skeletal actin in terms of the key properties of actin: polymerization, activation of Mg-ATPase activity of myosin, and the electron-microscopic structure of actin polymers. -- Highlights: •We developed method of repolymerizable invertebrate smooth muscle actin obtaining. •Our method does not involve use of denaturating agents, which could modify proteins. •Viscosity and polymerization rate of actin, gained that way, is similar to Straub one. •Electron microscopy showed that repolymerized mussel actin is similar to Straub one. •Repolymerized mussel actin has greater ATPase activating capacity, than Straub actin.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Quality of Life in Relation to Pain Response to Radiation Therapy for Painful Bone Metastases

Purpose: To study quality of life (QoL) in responders and nonresponders after radiation therapy for painful bone metastases; and to identify factors predictive for a pain response. Patients and Methods: The prospectively collected data of 956 patients with breast, prostate, and lung cancer within the Dutch Bone Metastasis Study were used. These patients, irradiated for painful bone metastases, rated pain, QoL, and overall health at baseline and weekly afterward for 12 weeks. Using generalized estimating equations analysis, the course of QoL was studied, adjusted for primary tumor. To identify predictive variables, proportional hazard analyses were performed, taking into account death as a competing risk, and C-statistics were calculated for discriminative value. Results: In total, 722 patients (76%) responded to radiation therapy. During follow-up, responders had a better QoL in all domains compared with nonresponders. Patients with breast or prostate cancer had a better QoL than patients with lung cancer. In multivariate analysis, baseline predictors for a pain response were breast or prostate cancer as primary tumor, younger age, good performance status, absence of visceral metastases, and using opioids. The discriminative ability of the model was low (C-statistic: 0.56). Conclusions: Responding patients show a better QoL after radiation therapy for painful bone metastases than nonresponders. Our model did not have enough discriminative power to predict which patients are likely to respond to radiation therapy. Therefore, radiation therapy should be offered to all patients with painful bone metastases, aiming to decrease pain and improve QoL.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2015

Fast, quantitative, and nondestructive evaluation of hydrided LWR fuel cladding by small angle incoherent neutron scattering of hydrogen

A non-destructive neutron scattering method to precisely measure the uptake of hydrogen and the distribution of hydride precipitates in light water reactor (LWR) fuel cladding was developed. Zircaloy-4 cladding used in commercial LWRs was used to produce hydrided specimens. The hydriding apparatus consists of a closed stainless steel vessel that contains Zr alloy specimens and hydrogen gas. Following hydrogen charging, the hydrogen content of the hydrided specimens was measured using the vacuum hot extraction method, by which the samples with desired hydrogen concentration were selected for the neutron study. Optical microscopy shows that our hydriding procedure results in uniform distribution of circumferential hydrides across the wall. Small angle neutron incoherent scattering was performed in the High Flux Isotope Reactor at Oak Ridge National Laboratory. This study demonstrates that the hydrogen in commercial Zircaloy-4 cladding can be measured very accurately in minutes by this nondestructive method over a wide range of hydrogen concentrations from a very small amount ( 20 ppm) to over 1000 ppm. The hydrogen distribution in a tube sample was obtained by scaling the neutron scattering rate with a factor determined by a calibration process using standard, destructive direct chemical analysis methods on the specimens. This scale factor will be used in future tests with unknown hydrogen concentrations, thus providing a nondestructive method for absolute hydrogen concentration determination.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2023

Formulation and testing of a high-tin borosilicate nuclear waste glass for in-can melting

Here, borosilicate waste glasses were successfully developed to immobilize two high-level waste raffinate streams via an in-can melter process with an Inconel 601 canister at 1050 °C. Measured viscosity and crystallinity thermal profiles were within the targeted processing constraints for the in-can melter process. Measured chemical durability of the glass by ASTM C1285–21 (Method A), ranged from normalized loss of boron, NL(B) = 1.44 – 2.65 g•m -2 , and NL(B) decreased with increased waste loading, accompanied by increased SnO 2 crystallinity. Measured corrosion of the in-can melter canister by a glass melt showed that Inconel 601 performed well at 1100 °C for up to 500 hr. Resistance polarization measurements versus time revealed that Inconel 601 corrosion rates in (and by) glass melts decreased from an initial rate of 63 mm•y -1 down to 10.2 mm•y -1 after 137 h with increased duration, which was attributed to formation of an oxide passivation layer (mainly Cr 2 O 3 ) at the alloy-glass interface.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2016

Self-supported porous CoO semisphere arrays as binder-free electrodes for high-performance lithium ion batteries

Highlights: • CoO semisphere arrays are prepared by a template-assisted electrodeposition method. • Interconnected semisphere arrays are favorable for fast ion/electron transfer. • CoO semisphere arrays show excellent Li ion storage performance. - Abstract: Construction of hierarchical porous metal oxides arrays is critical for the development of high-performance electrochemical energy storage devices. Herein we report porous CoO semisphere arrays using an electrodeposited polystyrene template method. Interestingly, the as-prepared porous CoO semisphere arrays consist of bowl-like semispheres with diameters of ∼500 nm and show highly porous structure. As a preliminary test as anode for lithium ion batteries (LIBs), the porous CoO semispheres arrays exhibit superior electrochemical performances with good cyclability (695.5 mAh g{sup −1} after 150 cycles at 0.5 A g{sup −1}) and high-rate capability. The porous semispherical architecture provides positive roles in the enhancement of electrochemical properties, including fast electronic transportation path, short diffusion of Li ion and high sufficient interfacial contact area between the active material and the electrolyte. The developed methodology enables a new fabrication of porous metal oxides with applications in electro-catalysis, optical and electrochemical devices.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Directional preparation of cobalt oxide nanoflakes grown on cobalt nanowires as composite cathode for high-performance alkaline batteries

Graphical abstract: Self-supported hierarchical porous CoO@Co core/shell arrays are prepared by combined hydrothermal plus electrodeposition methods and exhibit good electrochemical performances with high capacity & stable cycling life. - Highlights: • Construct self-supported porous CoO@Co core/branch arrays. • Porous CoO@Co composite arrays show high capacity and good cycling life. • Hierarchical porous composite structure is favorable for fast ion/electron transfer. - Abstract: Synthesis of multicomponent core/branch arrays is important for development of advanced energy storage devices. Herein we fabricate porous CoO@Co core/branch arrays by successive hydrothermal + electrodeposition methods CoO nanoflakes branch is uniformly coated on the Co nanowire core forming composite core/branch arrays (CBAs). The CoO@Co CBAs possess combined properties of highly porous structure and strong mechanical stability. As cathode for alkaline batteries, the obtained CoO@Co CBAs exhibit good electrochemical performances with high a capacity of 91.5 mAh g{sup −1} at 1 A g{sup −1} and stable high-rate cycling life (73.5 mAh g{sup −1} after 12,000 cycles at 10 A g{sup −1}). The hierarchical core/branch architecture provides positive roles in the enhancement of electrochemical properties with fast electronic transportation path, and short diffusion channels of ions. Our finding offers a new way to construct high-performance cathode of alkaline batteries.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Atomic resolution scanning transmission electron microscopy at liquid helium temperatures for quantum materials

Fundamental quantum phenomena in condensed matter, ranging from correlated electron systems to quantum information processors, manifest their emergent characteristics and behaviors predominantly at low temperatures. This necessitates the use of liquid helium (LHe) cooling for experimental observation. Atomic resolution scanning transmission electron microscopy combined with LHe cooling (cryo-STEM) provides a powerful characterization technique to probe local atomic structural modulations and their coupling with charge, spin and orbital degrees-of-freedom in quantum materials. However, achieving atomic resolution in cryo-STEM is exceptionally challenging, primarily due to sample drifts arising from temperature changes and noises associated with LHe bubbling, turbulent gas flow, etc. In this work, we demonstrate atomic resolution cryo-STEM imaging at LHe temperatures using a commercial side-entry LHe cooling holder. Firstly, we examine STEM imaging performance as a function of He gas flow rate, identifying two primary noise sources: He-gas pulsing and He-gas bubbling. Secondly, we propose two strategies to achieve low noise conditions for atomic resolution STEM imaging: either by temporarily suppressing He gas flow rate using the needle valve or by acquiring images during the natural warming process. Lastly, we show the applications of image acquisition methods and image processing techniques in investigating structural phase transitions in Cr 2 Ge 2 Te 6 , CuIr 2 S 4 , and CrCl 3 . In conclusion, our findings represent an advance in the field of atomic resolution electron microscopy imaging for quantum materials and devices at LHe temperatures, which can be applied to other commercial side-entry LHe cooling TEM holders.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Probing Conformational Evolution and Associated Dynamics of Mg(N(SO 2 CF 3 ) 2 ) 2 ·Dimethoxyethane Adduct Using Solid-State 19 F and 1 H NMR

Bis(trifluoromethanesulfonimide) or TFSI is widely used as a counter anion in electrolyte design due to its structural flexibility and chemical stability. Here we studied the conformational variations and associated dynamics of TFSI in adduct of Mg(TFSI) 2 with dimethoxyethane (DME), a solvate crystalline material using solid-state 1 H and 19 F NMR. TFSI molecular motion in this solvate structure falls within the timescale of the 19 F NMR experiment, yielding spectroscopic signatures for unique TFSI conformers under the coordination environment of Mg 2+ cation. Within the temperature range of -5 to 82 °C, we observe nine distinct TFSI sites in both crystalline and disordered regions using 19 F NMR, reflecting complexity of structural and dynamics of TFS1 anions within solvate structure. The four distinguishable sites in the disordered region for the two CF 3 groups of the same TFSI molecule are identified using chemical shift analysis. The exchange rate constants from site to site are calculated through variable temperature 19 F NMR and two-dimensional (2D) exchange spectroscopy (EXSY) experiments, along with respective activation enthalpies using Eyring's formulation. The flip rate of CF 3 around the S-C bond is estimated as ~ 15 s -1 at 8 °C with ΔH ≠ ~ 22 kJ/mol, but the rotation of the entire TFSI is 4.8 s -1 at 8 °C with a significantly greater ΔH ≠ = 98 ± 10 kJ/mol. Furthermore, the slow conversion of trans to cis conformers at a lower temperature (T ≤ 1 °C) in the crystalline region is monitored, with a conversion rate of ~ 2 x 10 -5 s -1 at -5 °C. Density functional theory (DFT)-based calculations were performed to support further the assignment of experimental chemical shifts, and the activation energy E a = 21.1 kJ/mol obtained for the cis to trans transition is consistent with experimental values. The combined set of 19 F and 1 H under both one-dimensional (1D) and 2D NMR methods demonstrated here can be further used for examining electrode-electrolyte interfaces to probe the motions of various constituents that can enable detailed studies of interfacial processes and dynamics. Ultimately, such studies will aid in the design and discovery of interfacial constructs in which directed defect chemistry, chemical moiety distribution, and nanostructure are employed to drive efficient charge transport.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Machine Learning-Based Upscaling of Finite-Size Molecular Dynamics Diffusion Simulations for Binary Fluids

Molecular diffusion coefficients calculated using molecular dynamics (MD) simulations suffer from finite-size (i.e., finite box size and finite particle number) effects. Results from finite-sized MD simulations can be upscaled to infinite simulation size by applying a correction factor. For self-diffusion of single-component fluids, this correction has been well-studied by many researchers including Yeh and Hummer (YH); for binary fluid mixtures, a modified YH correction was recently proposed for correcting MD-predicted Maxwell–Stephan (MS) diffusion rates. In this study we use both empirical and machine learning methods to identify improvements to the finite-size correction factors for both self-diffusion and MS diffusion of binary Lennard-Jones (LJ) fluid mixtures. Using artificial neural networks (ANNs), the error in the corrected LJ fluid diffusion is reduced by an order of magnitude versus existing YH corrections, and the ANN models perform well for mixtures with large dissimilarities in size and interaction energies where the YH correction proves insufficient.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗