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At least 127 records · Page 7

All sources NASA NTRS DOE OSTI

DOE OSTI2022

Effect of ion interactions on the Raman spectrum of NO 3 − : Toward monitoring of low-activity nuclear waste at Hanford

Raman spectroscopy is a valuable in-situ technique for many applications. The concentrations of species in complex ionic mixtures of nuclear waste can be estimated using Raman measurements. However, it has been experimentally observed that ion interactions can cause a modification of Raman peak intensities and positions. The present work explores the nonlinear behavior associated with the nitrate anion, NO 3 − , which is present in abundance in low activity nuclear waste. We examine changes in the main Raman peak of the nitrate anion in the presence of other ions. A wide range of concentrations are covered, including those expected during direct-feed low-activity waste (DFLAW) processing at the Hanford site in the State of Washington. The experiments showed that the ions interact and associate to form ion pairs, which results in a blue shift (i.e., a shift towards higher wavenumbers) in the main Raman peak of nitrate. The results indicate that cation concentration is a better predictor of the peak shift, compared to ionic strength, both for binary and multicomponent mixtures. These findings have direct implications on the development of spectra-to-composition models for the DFLAW system, since they show deviations from the linearity assumptions used in common chemometric models.

42 ENGINEERING↗

NASA NTRS1992

Energetic and magnetosheath energy particle signatures of the low-latitude boundary layer at low altitudes near noon

The low-latitude boundary layer (LBL) and its separation from the cusp have previously been identified using observations of particle precipitation at magnetosheath energies. Using S3-3 satellite observations, we have determined that these identifications can also be made from energetic particle observations on polar-orbiting satellites. It is found that the equatorward boundary of the LBL is identifiable as an approximately discontinuous decrease in 33-keV electron fluxes from low to high latitudes. Both the energetic ion and electron fluxes decrease discontinuously at the boundary between the LBL and the cusp or polar cap. A distinct LBL is nearly always identifiable in energetic particle measurements in the 10-14 MLT region when counting rates are statistically significant. The identifications obtained using the energetic particle measurements have been compared to those obtained using criteria developed by Newell and Meng (1988, 1989) for magnetosheath energy particle precipitation. In this way, we have evaluated the accuracy of both techniques and used the energetic particle measurements to supplement the identifications obtained using the Newell and Meng criteria. We propose that the Newell and Meng threshold on ion energy flux can be reduced by a factor of 6. This modification provides identification of the LBL for lower ion intensity levels than has previously been thought possible. Source, acceleration, and scattering processes have also been studied within and in the vicinity of the LBL. Observed trapped pitch angle distributions of energetic electrons imply that the LBL is at least partially on closed field lines. Strong scattering of energetic protons is found within and equatorward of the LBL and thus must occur at least partially along closed field lines. Field-aligned electron acceleration by parallel electric fields can be discerned within and poleward of the LBL, but a more detailed analysis is necessary for a statistical study. Conical ion acceleration was seen relatively frequently within the LBL and about half as often poleward of the LBL. Neither acceleration process could be identified anywhere equatorward of the LBL.

Roeder, J. L.↗

DOE OSTI2023

SYNTHESIS AND MODIFICATION OF HIGH-NICKEL CATHODE MATERIALS FOR NEXT GENERATION LITHIUM-ION BATTERIES

The limited worldwide Cobalt resource has spurred demand for new cathode materials with reduced Cobalt reliance. Substituting Cobalt with Nickel giving high-Nickel cathode material is a promising solution due to its high energy density and cheaper price. However, the poor cycling stability of high-nickel cathode materials is the major challenge that hinders their widespread adoption in electric vehicles and other energy storage applications. This work reports a significant advance in the development of high-nickel cathode materials with improved cycling stability. Firstly, a scalable synthesis route is developed to produce high-nickel cathodes with favorable morphology and high nickel content of 92%. Various low-cost doping elements including Mg, Al and Ti are screened to improve the structure of high-nickel cathodes during cycling. A Dual Protective strategy with AlPO4 nanoparticles as a representative is introduced as a low cost and effective approach to prolong the cycle stability of high-nickel cathodes. Finally, single-crystalline high-nickel cathodes are synthesized, and their electrochemical performance is compared with polycrystalline cathodes. The synthesized high-nickel cathode materials exhibit excellent electrochemical performance and significantly improved cycling stability. This work demonstrates promising pathways towards the commercialization of high-nickel cathode materials for Lithium Ion Batteries.

25 ENERGY STORAGE↗

DOE OSTI2020

Nanoscale lattice strains in self-ion implanted tungsten

Developing a comprehensive understanding of the modification of material properties by neutron irradiation is important for the design of future fission and fusion power reactors. Self-ion implantation is commonly used to mimic neutron irradiation damage, however an interesting question concerns the effect of ion energy on the resulting damage structures. The reduction in the thickness of the implanted layer as the implantation energy is reduced results in the significant quandary: Does one attempt to match the primary knock-on atom energy produced during neutron irradiation or implant at a much higher energy, such that a thicker damage layer is produced? In this work, we address this question by measuring the full strain tensor for two ion implantation energies, 2 MeV and 20 MeV in self-ion implanted tungsten, a critical material for the first wall and divertor of fusion reactors. A comparison of 2 MeV and 20 MeV implanted samples is shown to result in similar lattice swelling. Multi-reflection Bragg coherent diffractive imaging (MBCDI) shows that implantation induced strain is in fact heterogeneous at the nanoscale, suggesting that there is a non-uniform distribution of defects, an observation that is not fully captured by micro-beam Laue diffraction. At the surface, MBCDI and high-resolution electron back-scattered diffraction (HR-EBSD) strain measurements agree quite well in terms of this clustering/non-uniformity of the strain distribution. However, MBCDI reveals that the heterogeneity at greater depths in the sample is much larger than at the surface. This combination of techniques provides a powerful method for detailed investigation of the microstructural damage caused by ion bombardment, and more generally of strain related phenomena in micro-volumes that are inaccessible via any other technique.

36 MATERIALS SCIENCE↗

NASA NTRS1982

Plasma deposition and surface modification techniques for wear resistance

The ion-assisted or plasma coating technology is discussed as it applies to the deposition of hard, wear resistant refractory compound films. Of the many sputtering and ion plating modes and configurations the reactive magnetron sputtering and the reactive triode ion plating techniques are the preferred ones to deposit wear resistant coatings for tribological applications. Both of these techniques incorporate additional means to enhance the ionization efficiency and chemical reaction to precision tailor desirable tribological characteristics. Interrelationships between film formation, structure, and ribological properties are strictly controlled by the deposition parameters and the substrate condition. The enhanced ionization contributes to the excellent adherence and coherence, reduced internal stresses and improved structural growth to form dense, cohesive, equiaxed grain structure for improved wear resistance and control.

Spalvins, T.↗

NASA NTRS1980

Thermal bremsstrahlung from high-temperature plasmas

Analytic expressions are derived for the total bremsstrahlung energy-loss rate per unit volume and the spectral emission rate of a very hot (10 million K to 1 billion K) plasma. At these temperatures the principal contribution to emission can be computed from the nonrelativistic limit of electron-ion bremsstrahlung in the Born approximation. Modifications to this rate are evaluated from (1) relativistic corrections to the thermal-electron velocity distribution function, (2) relativistic and spin corrections to the nonrelativistic electron-ion bremsstrahlung cross section, (3) electron-electron bremsstrahlung, and (4) first-order Born approximation corrections to electron-ion bremsstrahlung.

Gould, R. J.↗

DOE OSTI2025

Surface modification of cathode material enhances electrochemical performance in dry-processed Li-ion battery electrodes

The transition to electric vehicles (EVs) is pivotal for achieving energy security and integrating grid stability, with lithium-ion batteries (LIBs) playing a central role in this transformation. However, the conventional wet electrode manufacturing relying on N-methyl-2-pyrrolidone (NMP) solvent is energy intensive and costly. Dry processing (DP) has emerged as a promising alternative, eliminating solvents and using polytetrafluoroethylene (PTFE) binder for electrode fabrications. Despite its advantages, DP faces a critical challenge: poor interfacial adhesion between the hydrophobic PTFE binder and the hydrophilic cathode active material (CAM), particularly LiNi 0.8 Mn 0.1 Co 0.1 O 2 (NMC811), which undermines electrode performance. Here, to address this, we introduced a novel vapor-phase trimethoxymethylsilane (TMMS) coating to hydrophobize the CAM surface, enhancing compatibility with PTFE. This surface modification significantly enhances binder – CAM interactions, enabling uniform mixing and robust electrode integrity without damaging the CAM particles. Our findings advance the feasibility of environmentally sustainable and cost-effective dry processing, representing a significant step toward sustainable battery manufacturing.

Choi, Junbin [Oak Ridge National Laboratory (ORNL)↗

DOE OSTI2023

Cyclic versus Linear Alkylammonium Cations: Preventing Phase Transitions at Operational Temperatures in 2D Perovskites

Two-dimensional lead halide perovskites offer numerous attractive features for optoelectronics owing to their soft, deformable lattices and high degree of chemical tunability. While alteration of the metal and halide ions gives rise to significant modification of the bandgap energy, the organic spacer cations offer in-roads to tuning phase behavior and more subtle functionalities in ways that remain to be understood. Here, we study six variations of 2D perovskites changing only the organic spacer cations and demonstrate that these components intrinsically impact material response in important ways such as altering crystallographic structure, temperature-induced phase transitions, and photoluminescence emission. Two-dimensional perovskites containing commonly utilized aliphatic linear spacers, such as butylammonium, undergo phase transitions near room temperature. These transitions and temperature changes induce spacer-dependent variations in the emission spectra. Conversely, 2D perovskites comprising cyclic aliphatic spacers, such as cyclobutylammonium, are found to lack first-order phase transitions. These cyclic molecules are more sterically hindered within the crystal lattice, leading to temperature-induced contraction or expansion along certain crystallographic planes but no other significant thermal effects; additionally, they undergo changes in their emission spectra that cannot be explained by simple thermal expansion. Finally, given the similarities in the dielectric and chemical makeup of this set of six alkylammonium molecules, these results are unexpected and suggest a large structural and thermal phase space via spacer manipulation that could lead to improved 2D perovskite functionalization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Towards a theoretical understanding of excitonic properties of phthalocyanine thin films. I. Low-temperature exciton absorption spectra

Phthalocyanine (Pc)-based molecular thin films have emerged in recent years as a promising class of organic semiconductor materials for optoelectronic applications owing to their long exciton coherence length and fast exciton diffusion. However, the dependence of their exciton properties on the dimensionality and thermodynamic conditions, presence of metal ions, and effects of chemical modifications to the PC systems is not yet fully understood. As a first step towards a more comprehensive theoretical understanding of the excitonic properties of Pc thin films, we model their low-temperature exciton absorption spectra by employing the Frenkel Hamiltonian. The latter is derived from quantum-chemical estimates of site energies and exciton–exciton couplings. The predicted exciton absorption spectra of octabutoxy phthalocyanine (H 2 OBPc) is found to be strongly dependent on the dimensionality of the model as well as the distance cutoff for including the monomer–monomer exciton coupling. We also caution that the widely used dipole–dipole approximation could substantially overestimate the excitonic coupling between different monomers compared to a more accurate evaluation using the respective transition densities.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Crystallization of nanopore-confined imidazolium ionic liquids probed by temperature-resolved in situ grazing-incidence wide angle X-ray scattering (GIWAXS)

The crystallization behavior of ionic liquids (ILs) 1-butyl-3-methylimidazolium [BMIM] hexafluorophosphate [PF 6 ] and chloride [Cl] is investigated upon confinement in 2.3 or 8.2 nm diameter silica nanopore arrays, along with the effects of covalently modifying the pore walls with 1-(3-trimethoxysilylpropyl)3-methylimidazolium [TMS-MIM] + groups. In situ grazing-incidence wide angle x-ray scattering (GIWAXS) is performed during heating from as low as -110 °C to room temperature. Partially ordered “nanodomains” are observed in both ILs in the bulk molten state, but they are disrupted by nanoconfinement. Melting point depression consistent with capillary effects is observed for [BMIM][PF 6 ] in 2.3 nm pores. However, the melting point is elevated for [BMIM][PF 6 ] in 8.2 nm pores, which provide sufficient space to stabilize the crystalline phase. For [BMIM][Cl], crystallization is observed only in 8.2 nm bare silica pores, but the melting point is severely depressed. Tethering with IL-like [TMS-MIM + ] also promotes the crystallization of [BMIM][PF 6 ], resulting in elevated melting points. The combined effects of a larger pore size and pore surface tethering on [BMIM][PF 6 ] result in a single stable crystal phase that persists from -140 °C to 25 °C (vs. the bulk melting point of -11 °C). These results show that when ILs are used in confined systems, complex crystallization behavior can emerge depending on the counterion, pore size, and surface modification that require consideration of ion layering in the confined space in addition to surface free energy effects.

He, Yuxin [University of Kentucky, Lexington, KY (↗

DOE OSTI2025

National User Resource for Biological Accelerator Mass Spectrometry (Final Report)

The National User Resource for Biological Accelerator Mass Spectrometry (User Resource) will provide isotopic analysis (primarily radiocarbon or 14C) by accelerator mass spectrometry (AMS) for NIH- funded researchers across the United States and will be the only User Resource of its type in the United States. The User Resource will provide measurement capability and expertise to a research community that requires highly sensitive, quantitative isotope analyses. Since commissioning a new accelerator mass spectrometer in June 2014, we have measured over 4000 samples a year for collaborators and service users. The User Resource will enable us to continue to meet these research needs, as well as provide for new users whose research programs would benefit from AMS as a measurement tool. The User Resource’s forte will be ultra-high sensitivity quantitation of radiocarbon and selected other radioisotopes for research studies where isotopes are required. Radioisotope labeling studies have been and will continue to be an important tool for addressing many complex biomedical science problems. AMS is a specialized and unique type of mass spectrometry that provides absolute quantitation of radiocarbon and other relevant radioisotopes with extreme sensitivity, having limits of detection in real samples on the order of a few attomol/mg of sample at measurement precisions of ~3%. It is the only instrumental method capable of quantifying radioisotope-labeled agents routinely in real-world samples with such precision and sensitivity. The sensitivity of AMS allows for the quantification of radiolabeled metabolites in extremely complex matrices of cells and organisms at very low concentrations and in small samples. AMS allows studies to be conducted without perturbing metabolism leading to more relevant quantification of metabolic rates and pathways. In addition, it enables quantification of pharmacokinetic and metabolic properties of toxicants at environmentally relevant concentrations in model systems as well as the ability to quantify pharmacokinetics and other molecular endpoints directly in humans. Such quantitative assessments can 1) improve risk assessment for toxicants, 2) address safety and efficacy considerations for therapeutic entities, 3) deepen understanding of xenobiotic and intermediary metabolism, 4) help understand the interactions between critical molecular pathways, and 5) improve efforts to model and predict various metabolic and biological states. These capabilities have been applied in a number of areas including research in carcinogenesis, toxicology, nutrition, pharmacology/drug development and basic biological science. As a NIGMS National Resource the National User Resource for Biological Accelerator Mass Spectrometry will help NIH funded scientists achieve a deeper understanding of the etiology of human health concerns by (1) enabling the quantification of pharmacokinetics and other molecular endpoints directly in humans; (2) offering the ability to conduct quantitative studies using biologics such as proteins or lipids, and thereby reducing the amount of radioisotope usage in biomedical labs; and (3) enabling more relevant studies of metabolic pathways in health and disease through the use of much lower, more biologically-relevant, concentrations of metabolic substrates in cells and intact organisms. Such studies support NIGMS’s basic biomedical research areas that contribute to the understanding of fundamental cellular and physiological principles and enable research supported by the Biophysics, Biomedical Technology, and Computational Biosciences (BBCB); Genetics and Molecular, Cellular, and Developmental Biology (GMCDB); Pharmacology, Physiology, Biological Chemistry (PPBC) and Training, Workforce Development, and Diversity (TWD) Divisions. Over the next five years, our goals are to: 1. Improve the efficiency of operation for AMS measurements through installation of new interfaces to our AMS systems, technical modifications to improve gas accepting ion source efficiency and upgrading our data analysis software for improved ease of use and data reporting. 2. Increase the accessibility and visibility of ultra-sensitive 14C measurements for the biomedical research community by training of new investigators and expanding our national user base. 3. Provide high throughput, ultra-sensitive 14C analysis for the NIGMS and NIH user community.

47 OTHER INSTRUMENTATION↗

NASA NTRS1989

Electron/Ion-Scattering Apparatus

In new apparatus, most of electrons scattered inelastically over wide range of angles measured simultaneously, with consequent increase in signal-to-noise ratio by factor of about 10 to 4th power. Beam of electrons and beam of ions aimed along low-intensity magnetic field between pair of electric-field plates. Crossed electric and magnetic fields hardly affect ions but cause electrons to drift toward ions by trochoidal motion. With modifications, apparatus used for measurements of excitation cross sections in neutral atoms, molecules, radicals, and excited states of atoms and molecules.

Chutjian, Ara↗

NASA NTRS1995

Active Experiments in Space Plasmas; Symposium D4.1 of Commission D, COSPAR Scientific Assembly, 30th, Hamburg, Germany, July 11-21, 1994

Papers from the conference are presented and cover the following topics: ion and electron beams; ionospheric modification; spacecraft interactions; chemical releases; and plasma waves. Auroras and plasma emissions are reported from electron beam injection experiments on the EXCEDE 3 rocket and APEX satellite respectively. The important parameters affecting the charging of spacecraft during the operation of electron guns is covered. The Active Magnetospheric Particle Acceleration Satellite (AMPAS) mission utilizing dual-payload tethered satellites and both up and downward directed electron beams is proposed to study the magnetosphere. Recent results and associated theories from the Sura, Arecibo and Troms ionospheric heating facitlites are presented. The effects of neutral gases on spacecraft charging are examined in a series of rocket flights. Many results from the Combined Release and Radiation Effects Satellite chemical release experiments are presented.

Rietveld, M. T.↗

NASA NTRS2003

Developing of a New Atmospheric Ionizing Radiation (AIR) Model

As a result of the research leading to the 1998 AIR workshop and the subsequent analysis, the neutron issues posed by Foelsche et al. and further analyzed by Hajnal have been adequately resolved. We are now engaged in developing a new atmospheric ionizing radiation (AIR) model for use in epidemiological studies and air transportation safety assessment. A team was formed to examine a promising code using the basic FLUKA software but with modifications to allow multiple charged ion breakup effects. A limited dataset of the ER-2 measurements and other cosmic ray data will be used to evaluate the use of this code.

Clem, John M.↗

NASA NTRS2011

Wind and Temperature Spectrometry of the Upper Atmosphere in Low-Earth Orbit

Wind and Temperature Spectrometry (WATS) is a new approach to measure the full wind vector, temperature, and relative densities of major neutral species in the Earth's thermosphere. The method uses an energy-angle spectrometer moving through the tenuous upper atmosphere to measure directly the angular and energy distributions of the air stream that enters the spectrometer. The angular distribution gives the direction of the total velocity of the air entering the spectrometer, and the energy distribution gives the magnitude of the total velocity. The wind velocity vector is uniquely determined since the measured total velocity depends on the wind vector and the orbiting velocity vector. The orbiting spectrometer moves supersonically, Mach 8 or greater, through the air and must point within a few degrees of its orbital velocity vector (the ram direction). Pointing knowledge is critical; for example, pointing errors 0.1 lead to errors of about 10 m/s in the wind. The WATS method may also be applied without modification to measure the ion-drift vector, ion temperature, and relative ion densities of major ionic species in the ionosphere. In such an application it may be called IDTS: Ion-Drift Temperature Spectrometry. A spectrometer-based coordinate system with one axis instantaneously pointing along the ram direction makes it possible to transform the Maxwellian velocity distribution of the air molecules to a Maxwellian energy-angle distribution for the molecular flux entering the spectrometer. This implementation of WATS is called the gas kinetic method (GKM) because it is applied to the case of the Maxwellian distribution. The WATS method follows from the recognition that in a supersonic platform moving at 8,000 m/s, the measurement of small wind velocities in the air on the order of a few 100 m/s and less requires precise knowledge of the angle of incidence of the neutral atoms and molecules. The same is true for the case of ion-drift measurements. WATS also provides a general approach that can obtain non-equilibrium distributions as may exist in the upper regions of the thermosphere, above 500 km and into the exosphere. Finally, WATS serves as a mass spectrometer, with very low mass resolution of roughly 1 part in 3, but easily separating atomic oxygen from molecular nitrogen.

Herrero, Federico↗

DOE OSTI2025

Polyethylene Glycol Surface Modification and Polythiophene Side-Chain Chemistry: A Combined Strategy toward High-Capacity Lithium-Ion Battery Anodes

In the development of high-capacity lithium-ion batteries (LIBs), the combined optimization of active material interfaces and polymer binder chemistry plays a critical role in improving electrode performance and longevity. This work explores a dual design strategy incorporating polyethylene glycol (PEG) surface modification and carboxylated polythiophene side-chain tailoring to enhance the electrochemical behavior of magnetite (Fe 3 O 4 )-based anodes. PEG is employed to improve interfacial stability, while carboxylated polythiophene binders with varying alkyl side-chain lengths─poly[3-(potassium-4-butanoate)thiophene-2,5-diyl] (P3KBT), poly[3-(potassium-5-pentanoate)thiophene-2,5-diyl] (P3KPT), and poly[3-(potassium-6-hexanoate)thiophene-2,5-diyl] (P3KHT)─are used to modulate molecular interactions and ion transport. Among these three analogs, the PEG–Fe 3 O 4 –P3KHT electrode exhibits superior ion-transfer kinetics, the highest capacity retention, and the lowest charge-transfer resistance after extended cycling. Compared to their non-PEG analogs, PEG-coated electrodes demonstrate enhanced structural integrity and electrochemical behavior, emphasizing the synergistic effects of surface modification and side-chain chemistry. These findings highlight the importance of interfacial interactions and molecular design in achieving robust and high-performance composite anodes for next-generation LIBs.

Fe3O4↗

DOE OSTI2025

Evolution of Mass Spectrometers for High m / z Biological Ion Formation, Transmission, Analysis and Detection: A Personal Perspective

Mass spectrometry (MS) has become an essential tool in virtually all academic, pharmaceutical, and biopharmaceutical analytical laboratories. The specialized and bespoke area of MS research and application of high m / z ion (> m / z 6000 and high mass, >150 kDa) formation, transmission, analysis, and detection is a relatively new area of focus for MS that has seen dramatic acceleration in interest over the last two decades. Herein we delve into this exciting aspect of MS, discussing how MS instrumentation has been refined and evolved for native-MS analysis. We cover the early groundbreaking experiments showing high m / z ion formation, transmission, and preservation of protein structure in the gas phase. Additionally, we discuss specific instrument optimizations and modifications that have advanced high m / z ion generation, transmission, analysis, and detection, contributing to the research area known as gas-phase structural biology. Native-MS sample introduction methods, emerging technologies, and future perspectives are also examined. Finally, we share personal opinions, observations, and experiences that are new to the community or previously unpublished.

collisions↗

NASA NTRS2008

Photo-Double Ionization: Threshold Law and Low-Energy Behavior

The threshold law for photoejection of two electrons from atoms (PDI) is derived from a modification of the Coulomb-dipole (C-D) theory. The C-D theory applies to two-electron ejection from negative ions (photo-double detachment:PDD). The modification consists of correctly accounting for the fact that in PDI that the two escaping electrons see a Coulomb field, asymptotically no matter what their relative distances from the residual ion are. We find in the contralinear spherically symmetric model that the analytic threshold law Q(E),i. e. the yield of residual ions, to be Qf(E)approaches E + CwE(sup gamma(w)) + CE(sup 5/4)sin[1/2 ln(E + theta)]/ln(E). The first and third terms are beyond the Wannier law. Our threshold law can only be rigorously justified for residual energies less than or equal to 10(exp -3) eV. Nevertheless in the present experimental range (0.1 - 4 eV), the form, even without the second term, can be fitted to experimental results of PDI for He, Li, and Be, in contrast to the Wannier law which has a larger deviation from the data for Li and Be, for both of which the data show signs of modulation.

Bhatia, Anand↗