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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Modifying Specific Ion Effects: Studies of Monovalent Ion Interactions with Amines

Specific ion effects in the interactions of monovalent anions with amine groups-one of the hydrophilic moieties found in proteins-were investigated using octadecylamine monolayers floating at air–aqueous solution interfaces. Here, we find that at solution pH 5.7, larger monovalent anions induce a nonzero pressure starting at higher areas/molecules, i.e., a wider “liquid expanded” region in the monolayer isotherms. Using X-ray fluorescence at near total reflection (XFNTR), an element- and surface-specific technique, ion adsorption to the amines at pH 5.7 is confirmed to be ion-specific and to follow the conventional Hofmeister series. However, at pH 4, this ion specificity is no longer observed. We propose that at the higher pH, the amine headgroups are only partially protonated, and large polarizable ions such as iodine are better able to boost amine protonation. At the lower pH, on the other hand, the monolayer is fully protonated, and electrostatic interactions dominate over ion specificity. These results demonstrate that ion specificity can be modified by changing the experimental conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2021

UiO-66 Metal–Organic Framework as an Anode for a Potassium-Ion Battery: Quantum Mechanical Analysis

The natural abundance of potassium in the earth’s crust is 1000 times higher than that of lithium, so energy technologies built on potassium are more sustainable. Potassium-ion batteries have attracted considerable attention because of their relatively low cost and high operating potential, but questions remain about the best anode material for such batteries. Here, in this paper, we report first-principles computations based on density functional theory to investigate the performance of the UiO-66 metal–organic framework as an anode material for potassium-ion batteries; the goal is to provide a fundamental understanding of metal–organic framework (MOF)-based electrodes to guide the design and development of high-performance potassium-ion batteries. Our study includes the stability and electronic properties of potassiated structures and the mechanisms of potassium intercalation and diffusion in the framework. The results indicate that UiO-66 has a maximum specific capacity of 644 mAh/g as the anode of a potassium-ion battery. During potassiation, we observe charge transfer from potassium to carbon or oxygen of UiO-66 near the intercalated K. During K diffusion, the K migrates along the UiO-66 framework with a maximal migration energy barrier of 0.377 eV in the optimal pathway, which is much lower than the barriers for Li and Na diffusion in UiO-66. The diffusion coefficient of K in the anode is several orders of magnitude larger than those of Li and Na. This favors potassium ions over lithium ions or sodium ions when UiO-66 is the anode.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Relationship between Ion Dissociation, Melt Morphology, and Electrochemical Performance of Lithium and Magnesium Single-Ion Conducting Block Copolymers

Single-ion conducting block copolymers, such as poly(ethylene oxide)-b-poly[(styrene-4-sulfonyltrifluoromethylsulfonyl)imide lithium] (PEO-P[(STFSI)Li]), represent an exciting new class of materials capable of improving the performance of solid-state batteries with metal anodes. In this work, we report on the synthesis and characterization of a matched set of lithiated (PEO-P[(STFSI)Li]) and magnesiated (PEO-P[(STFSI) 2 Mg]) single-ion conducting diblock copolymers. We measure the temperature dependence of ionic conductivity, and through analysis using the Vogel-Tamman-Fulcher (VTF) relation, demonstrate that ion dissociation is significantly lower for all PEO-P[(STFSI) 2 Mg] samples when compared to their PEO-P[(STFSI)Li] counterparts. The VTF parameter characterizing the activation barrier to ion hopping was similar for both cations, but the VTF prefactor that reflects effective charge carrier concentration was higher in the lithiated samples by an order of magnitude. We study the melt morphology of the single-ion conducting block copolymers using temperature-dependent X-ray scattering and use the mean-field theory of Leibler to extract the effective Flory-Huggins interaction parameter (χ) for PEO/P[(STFSI)Li] and PEO/P[(STFSI) 2 Mg] from the X-ray scattering data. Lastly, we demonstrate a linear relationship between the charge-concentration-related VTF parameter and the parameter quantifying the enthalpic contribution to χ. It is evident that ion dissociation and block copolymer thermodynamics are intimately coupled; ion dissociation in these systems suppresses microphase separation.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Exploring Oxygen Activity in the High Energy P2-Type Na 0.78 Ni 0.23 Mn 0.69 O 2 Cathode Material for Na-Ion Batteries

Large-scale electric energy storage is fundamental to the use of renewable energy. Recently, research and development efforts on room-temperature sodium-ion batteries (NIBs) have been revitalized, as NIBs are considered promising, low-cost alternatives to the current Li-ion battery technology for large-scale applications. Herein, we introduce a novel layered oxide cathode material, Na 0.78 Ni 0.23 Mn 0.69 O 2 . This new compound provides a high reversible capacity of 138 mAh g -1 and an average potential of 3.25 V vs Na + /Na with a single smooth voltage profile. Its remarkable rate and cycling performances are attributed to the elimination of the P2-O2 phase transition upon cycling to 4.5 V. The first charge process yields an abnormally excess capacity, which has yet to be observed in other P2 layered oxides. Metal K-edge XANES results show that the major charge compensation at the metal site during Na-ion deintercalation is achieved via the oxidation of nickel (Ni 2+ ) ions, whereas, to a large extent, manganese (Mn) ions remain in their Mn 4+ state. Interestingly, electron energy loss spectroscopy (EELS) and soft X-ray absorption spectroscopy (sXAS) results reveal differences in electronic structures in the bulk and at the surface of electrochemically cycled particles. At the surface, transition metal ions (TM ions) are in a lower valence state than in the bulk, and the O K-edge prepeak disappears. On the basis of previous reports on related Li-excess LIB cathodes, it is proposed that part of the charge compensation mechanism during the first cycle takes place at the lattice oxygen site, resulting in a surface to bulk transition metal gradient. We believe that by optimizing and controlling oxygen activity, Na layered oxide materials with higher capacities can be designed.

25 ENERGY STORAGE↗
DOE OSTI2015

Ion manipulations in structures for lossless ion manipulations (SLIM): computational evaluation of a 90° turn and a switch

The process of redirecting ions through 90° turns and ‘tee’ switches utilizing Structures for Lossless Ion Manipulations (SLIM) was evaluated using theoretical and simulation methods at 4 Torr pressure. SIMION simulations were used to optimize and evaluate conditions for performing turns without loss of signal intensity or ion mobility resolving power. Fundamental considerations indicated that the “race track” effect during ion turns may incur only small losses to the ion mobility resolving power at 4 Torr pressure for the typical plume widths predicted in an optimized SLIM ‘tee’ switch design. The dynamic switching of ions into orthogonal channels was also evaluated using SIMION ion trajectory simulations, and achieved similar performance. Simulation results were in close agreement with experimental results and were used to refine SLIM designs and applied potentials for their use.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Charging toward improved lithium-ion polymer electrolytes: exploiting synergistic experimental and computational approaches to facilitate materials design

Ion-conducting polymer electrolytes are attractive materials for all-solid-state lithium-ion batteries (LiBs) as a result of their potential to improve performance, mitigate safety concerns, and facilitate efficient device processing. Understanding how lithium-ionic transport is influenced by the macromolecular features, such as dielectric strength, solvation site connectivity, monomer segment relaxation timescales, segregation strength, and mesophase composition, is crucial for advancing ion-conducting materials. The integration of experimental and computational efforts can provide comprehensive links between chemical and structural characteristics (e.g., ion solvation, chain mobility, morphology) and macroscopic performance properties, accelerating the adoption of next-generation polymer electrolytes. Furthermore, this perspective highlights several synergistic experimental–computational approaches that have provided unique insights into local ion and polymer interactions, chain dynamics, and thermodynamics to promote the rational design of new ion-conducting polymers. Additionally, this work concludes with several suggested areas in which methodologies can be augmented, novel properties can be realized, and polymer electrolytes can be integrated to generate more robust LiB systems.

25 ENERGY STORAGE↗
DOE OSTI2017

Influence of neutral pressure on instability enhanced friction and ion velocities at the sheath edge of two-ion-species plasmas

The Instability Enhanced Friction theory [Baalrud et al., Phys. Rev. Lett. 103, 205002 (2009)] is extended to account for the influence of neutral pressure in predicting the flow speed of each ion species at the sheath edge of plasmas containing two ion species. Particle-in-cell simulations show that the theory accurately predicts both the neutral pressure cutoff of ion-ion two-stream instabilities and the ion flow speeds at the sheath edge as pressure is varied over several orders of magnitude. The simulations are used to directly calculate the instability-enhanced ion-ion friction force. Finally, at sufficiently high neutral pressure, the simulations also provide evidence for collisional modifications to the Bohm criterion

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Tuning the ion selectivity of tetrameric cation channels by changing the number of ion binding sites

Selective ion conduction across ion channel pores is central to cellular physiology. To understand the underlying principles of ion selectivity in tetrameric cation channels, we engineered a set of cation channel pores based on the nonselective NaK channel and determined their structures to high resolution. These structures showcase an ensemble of selectivity filters with a various number of contiguous ion binding sites ranging from 2 to 4, with each individual site maintaining a geometry and ligand environment virtually identical to that of equivalent sites in K{sup +} channel selectivity filters. Combined with single channel electrophysiology, we show that only the channel with four ion binding sites is K{sup +} selective, whereas those with two or three are nonselective and permeate Na{sup +} and K{sup +} equally well. These observations strongly suggest that the number of contiguous ion binding sites in a single file is the key determinant of the channel's selectivity properties and the presence of four sites in K{sup +} channels is essential for highly selective and efficient permeation of K{sup +} ions.

Derebe, Mehabaw G.↗
DOE OSTI2017

Collisionality dependence and ion species effects on heat transport in He and H plasma, and the role of ion scale turbulence in LHD

Here, surveys of the ion and electron heat transports of neutral beam (NB) heating plasma were carried out by power balance analysis in He and H rich plasma at LHD. Collisionality was scanned by changing density and heating power. The characteristics of the transport vary depending on collisionality. In low collisionality, with low density and high heating power, an ion internal transport barrier (ITB) was formed. The ion heat conductivity (χ i ) is lower than electron heat conductivity (χ e ) in the core region at ρ < 0.7. On the other hand, in high collisionality, with high density and low heating power, χ i is higher than χ e across the entire range of plasma. These different confinement regimes are associated with different fluctuation characteristics. In ion ITB, fluctuation has a peak at ρ = 0.7, and in normal confinement, fluctuation has a peak at ρ = 1.0. The two confinement modes change gradually depending on the collisionality. Scans of concentration ratio between He and H were also performed. The ion confinement improvements were investigated using gyro-Bohm normalization, taking account of the effective mass and charge. The concentration ratio affected the normalized χ i only in the edge region (ρ ~ 1.0). This indicates ion species effects vary depending on collisionality. Turbulence was modulated by the fast ion loss instability. The modulation of turbulence is higher in H rich than in He rich plasma.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2015

Two distinct modes of metal ion binding in the nuclease active site of a viral DNA-packaging terminase: insight into the two-metal-ion catalytic mechanism

Many dsDNA viruses encode DNA-packaging terminases, each containing a nuclease domain that resolves concatemeric DNA into genome-length units. Terminase nucleases resemble the RNase H-superfamily nucleotidyltransferases in folds, and share a two-metal-ion catalytic mechanism. Here we show that residue K428 of a bacteriophage terminase gp2 nuclease domain mediates binding of the metal cofactor Mg 2+ . A K428A mutation allows visualization, at high resolution, of a metal ion binding mode with a coupled-octahedral configuration at the active site, exhibiting an unusually short metal-metal distance of 2.42 Å. Such proximity of the two metal ions may play an essential role in catalysis by generating a highly positive electrostatic niche to enable formation of the negatively charged pentacovalent phosphate transition state, and provides the structural basis for distinguishing Mg 2+ from Ca 2+ . Using a metal ion chelator β-thujaplicinol as a molecular probe, we observed a second mode of metal ion binding at the active site, mimicking the DNA binding state. Arrangement of the active site residues differs drastically from those in RNase H-like nucleases, suggesting a drifting of the active site configuration during evolution. The two distinct metal ion binding modes unveiled mechanistic details of the two-metal-ion catalysis at atomic resolution.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Recoil ions from the β decay of Sb 134 confined in a Paul trap [Study of Recoil ions from the β decay of Sb 134 using the Beta-decay Paul trap]

The low-energy recoiling ions from the β decay of 134 Sb were studied by using the Beta-decay Paul Trap. Using this apparatus, singly charged ions were suspended in vacuum at the center of a detector array used to detect emitted β particles, γ rays, and recoil ions in coincidence. The recoil ions emerge from the trap with negligible scattering, allowing β-decay properties and the charge-state distribution of the daughter ions to be determined from the β-ion coincidences. First-forbidden β-decay theory predicts a β–ν correlation coefficient of nearly unity for the 0 – to 0 + transition from the ground state of 134 Sb to the ground state of 134 Te. Although this transition was expected to have a nearly 100% branching ratio, an additional 17.2(52)% of the β-decay strength must populate high-lying excited states to obtain an angular correlation consistent with unity. As a result, the extracted charge-state distribution of the recoiling ions was compared with existing β-decay results and the average charge state was found to be consistent with the results from lighter nuclei.

42 ENGINEERING↗
DOE OSTI2016

Realizing the Potential of Micro-Phase Separated Block Copolymer Electrolytes: Ion Domain Connectivity Plays a Prominent Role in Ion Conduction

Block copolymer electrolytes (BCEs) offer the prospect of membranes with high ionic conductivity at lower ion-exchange capacities leading to membranes with robust mechanical properties. However, the microphase separated structure of such BCE membranes and its impact on membrane conductivity is poorly understood. Most studies assume that aggregated ionic domains in microphase separated BCEs, or random copolymers, is sufficient to foster facile ion conductivity. However, microphase separation alone cannot spur rapid ion conduction. In this paper, we demonstrate that ion domain connectivity greatly influences ion conductivity in BCEs. The results emphasize the importance of maximizing ion domain connectivity while minimizing terminal defects to realize BCEs with optimal ion transport properties.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Study of Ion Generation by a ps-laser for External Injection into Electron Beam Ion Source

We investigated ion generation from Al, Ti, Cu, Nb and Ta target elements by a picosecond-laser in the range of 10 11 – 10 13 W/cm 2 power densities at the target surface. A ps-laser with 1.27 mJ maximum energy within a 8 ps pulse and repetition rate up to 400 Hz has been used to generate a laser-ablated plasma. Dependencies of ion current vs time, total charge of registered ions as well as ion kinetic energy distributions are characterized using a Faraday cup. Significant difference in ion current dynamics between first, second and following shots onto the same target spot was found for all five target elements. The total charge of ions registered by the Faraday cup increase linearly with increasing laser pulse energy and are almost independent on the target element and number of shots onto the same target spot for all five target elements studied. Target craters have been examined using a commercially available microscope (Nikon Eclipse LV150) and crater cross section areas were found to be in the range of 0.0076 – 0.0172 mm 2 within the first five shots onto the same target spot for different target elements. A linear dependence of crater cross section square on laser pulse energy has been observed for the Ta target. Ion energy distributions for all target elements have a plateau or a slight peak in the energy range of 10 - 100 eV and long low-intensity energy tail up to tens of keV.

43 PARTICLE ACCELERATORS↗
DOE OSTI2026

Porin-Inspired Ionomers with sub-nm Gated Ion Channels for High Ion Conductivity and Selectivity (Final Project Report (2026))

The physiological functions of living systems heavily rely on biological ion channels, whose malfunction can lead to disease. These channels enable selective and regulated transport of water, ions, or small molecules across membranes. Analogously, ionomers used in energy conversion and storage technologies govern ion transport within membrane separators and catalyst binder layers. This DOE Office of Science Early CAREER project aimed to achieve molecular-level control over ionic conductivity and ion permselectivity by translating the functionalities of biological, gated ion channels into a novel class of ion-conducting polymers (ionomers) incorporating macrocyclic calix[4]arene-based repeat units. The overarching goal was to establish fundamental design principles and elucidate proton conduction mechanisms through strategic design of macrocyclic calix[4]arene-containing ionomers, with close relevance to energy conversion and storage devices, including proton exchange membrane fuel cells (PEMFCs). The project leveraged sub-nm-sized macrocyclic pores to facilitate exceptionally fast ion transport (beneficial to addressing sluggish ORR kinetics of PEMFC electrodes) and achieve functionalities of ionic diodes under applied electrochemical fields, beneficial for selective transport/separation.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1980

Ion heating by strong electrostatic ion cyclotron turbulence

A theory of the ion heating due to electrostatic ion cyclotron (EIC) waves in the auroral zone is presented. Due to the slowly convecting nature of the EIC mode, quasi-linear plateau formation cannot stabilize the waves, and growth occurs until the nonlinear mechanisms of ion resonance broadening and electron trapping provide saturation. The large amplitude and coherent nature of the resulting wave imply that quasi-linear theory provides only a lower limit to the ion heating. An upper bound on the heating rate is derived using a time-average model of ion dynamics in the coherent waves. The effects of ion heating in the presence of the magnetic gradient force and parallel electric fields are considered, with the result that perpendicular energies over 100 eV are easily attainable from a 1 eV source plasma. Perpendicular heating in the absence of a parallel electric field yields conical ion distributions, which in the presence of an electric field become field-aligned beams.

Lysak, R. L.↗
NASA NTRS1983

Evolution of ion distributions across the nearly perpendicular bow shock - Specularly and non-specularly reflected-gyrating ions

Data from ISEE 1 and 2 spacecraft were used to study the evolution of the ion distributions in the perpendicular terrestrial bow shock. The plasma data were taken during passage of the spacecraft downstream of and through the shock. Solar wind ions had velocities ranging from Mach 2-12.4, and reflected ions featured a relative density of 1-3 percent of the solar wind density at Mach 2 to 15-25 percent at Mach 8-12. Computer simulations have indicated that the ions provide essential dissipation at the shock and gyrate about the magnetic field lines in the plasma rest frame at a speed twice that of the normal incident solar wind flow. The ion density decreases by up to two orders of magnitude at the forward end of the foot of the shock profile, suggesting that the ions are reflected by the shock specularly, and may enhance downstream ion thermalization.

Sckopke, N.↗
NASA NTRS1985

Simulations of heavy ion heating by electromagnetic ion cyclotron waves driven by proton temperature anisotropies

Heating of heavy ions by the electromagnetic ion cyclotron (EMIC) waves, which are driven by proton temperature anisotropies, is studied by means of hybrid particle simulations. Initially, relaxation of the temperature anisotropies in the proton distribution and isotropic heating of the heavy ions are observed (phase I), followed by substantial perpendicular heating of the heavy ions (phase II). The heavy ions are distinctly gyrophase modulated by the EMIC waves. The isotropic heating in phase I is due to magnetic trapping by the excited proton cyclotron waves. The perpendicular heating in phase II is attributed to cyclotron resonance with the EMIC waves, which becomes possible by means of the preceding heating in phase I. Saturation of the EMIC instability is instead attributed to magnetic trapping of the majority ions: protons. When the proton anisotropy is very large, frequency shift (decrease) of the proton cyclotron waves to less than 1/2 Ohm(p) is observed. The present mechanism is not only relevant to He(+) heating in the dayside equator of the magnetosphere, but it also predicts hot He2(+) ions behind the earth's bow shock.

Tanaka, M.↗