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NASA NTRS1976

In situ measurements of the mesosphere and stratosphere

The operation of a subsonic, Gerdien condenser probe for in situ measurements of the mesosphere and stratosphere is presented. The inclusion of a flashing Lyman alpha ultraviolet source provides an artifically produced ionization of particular constituents. Detailed theory of operation is presented and the data results from two flights are shown. A great deal of fine structure in mobility is observed due to the presence of various hydrated positive ions. The effect of the Lyman alpha source in the 35 km region was to dissociate a light hydrate ion rather than produce additional ionization. At the 70 km region, photodissociation of the heaviest ions (probably ice crystals) was also observed.

Crosky, C.↗

NASA NTRS1987

H-1 NMR study of ternary ammonia-alkali metal-graphite intercalation compounds

For the first-stage ternary ammonia-alkali metal-graphite intercalation compounds M(NH3)(x)C24(x of about 4, M = K, Rb, Cs), three sets of triplet H-1 NMR spectral lines have been observed at various temperatures and orientations due to the H-1 - H-1 and N-14 - H-1 dipolar interactions. The structures of these compounds have been inferred as mobile (liquid-like) intercalant layers of planar M(NH3)4 ions in between the carbon layers. For the intercalated ammonia molecules, the potential barrier is about 0.2 eV and the molecular geometry is very close to the free NH3 in gas phase.

Tsang, T.↗

DOE OSTI2026

Phase Stability and Electrochemical Performance of La-Site-Doped Li6La3Zr0.5Nb0.5Ta0.5Hf0.5O12 High-Entropy Garnets

We investigate La-site substitution in the high-entropy garnet Li6La3Zr0.5Nb0.5Ta0.5Hf0.5O12 (LLZNTH) using Ba2+, Sr2+, and Sm3+ to elucidate how dopant governs phase stability, Li-site distribution, and electrochemical behavior. X-ray diffraction shows that Sr2+ is incorporated homogeneously into the garnet lattice, whereas the larger Ba2+ and smaller Sm3+ ions partially exceed the structural tolerance, generating secondary phases. Nevertheless, the Sm-doped composition (x = 0.05) exhibits the highest room-temperature ionic conductivity (2.7 × 10–4 S cm–1). Neutron powder diffraction reveals that Sm substitution drives a redistribution of Li+ from the tetrahedral 24 d sites into the higher-mobility 96 h positions, enhancing the connectivity of the three-dimensional Li-ion migration network. A Sm-doping series (x = 0.01–0.05) further shows that only sufficiently high Sm levels induce this redistribution, whereas lower concentrations retain Li arrangements similar to the undoped garnet. Critical current density measurements demonstrate that La-site dopants also influence interfacial stability against Li metal, underscoring a trade-off between bulk transport enhancement and mechanical robustness. Collectively, these findings reveal that in high-entropy garnets improved ionic conductivity can originate not only from phase-pure structures but also from targeted modification of the Li sublattice, even when accompanied by secondary phases, offering a compositional design principle for garnet electrolytes.

Li, Chang [Mechanical Engineering, School of Scien↗

DOE OSTI2023

The influence of counterion structure identity on conductivity, dynamical correlations, and ion transport mechanisms in polymerized ionic liquids

We used equilibrium and non-equilibrium atomistic simulations to probe the influence of anion chemistry on the true conductivity, dynamical correlations, and ion transport mechanisms in polymeric ionic liquids. An inverse correlation was found between anion self-diffusivities, ionic mobilities, and the anion size for spherical anions. While some larger asymmetric anions had higher diffusivities than smaller spherical anions, their diffusivities and mobilities did not exhibit a direct correlation to the anion volumes. Here, the conductivity and anion dynamical correlations also followed the same trends as displayed by the diffusivity and mobility of anions. All the systems we examined displayed positively correlated motion among anions, suggesting a contribution that enhances the conductivity beyond the ideal Nernst–Einstein value. Analysis of ion transport mechanisms demonstrated very similar hopping characteristics among the spherical anions despite differences in their sizes.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Diffusioosmotic flow reversals due to ion–ion electrostatic correlations

Existing theories of diffusioosmosis have neglected ion–ion electrostatic correlations, which are important in concentrated electrolytes. Here, we develop a mathematical model to numerically compute the diffusioosmotic mobilities of binary symmetric electrolytes across low to high concentrations in a charged parallel-plate channel. We use the modified Poisson equation to model the ion–ion electrostatic correlations and the Bikerman model to account for the finite size of ions. We report two key findings. First, ion–ion electrostatic correlations can cause a unique reversal in the direction of diffusioosmosis. Such a reversal is not captured by existing theories, occurs at ≈ 0.4 M for a monovalent electrolyte, and at a much lower concentration of ≈ 0.003 M for a divalent electrolyte in a channel with the same surface charge. This highlights that diffusioosmosis of a concentrated electrolyte can be qualitatively different from that of a dilute electrolyte, not just in its magnitude but also its direction. Second, we predict a separate diffusioosmotic flow reversal, which is not due to electrostatic correlations but the competition between the underlying chemiosmosis and electroosmosis. This reversal can be achieved by varying the magnitude of the channel surface charge without changing its sign. However, electrostatic correlations can radically change how this flow reversal depends on the channel surface charge and ion diffusivity between a concentrated and a dilute electrolyte. Furthermore, the mathematical model developed here can be used to design diffusioosmosis of dilute and concentrated electrolytes, which is central to applications such as species mixing and separation, enhanced oil recovery, and reverse electrodialysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Double Paddle‐Wheel Enhanced Sodium Ion Conduction in an Antiperovskite Solid Electrolyte

Abstract Antiperovskite structure compounds (X 3 AB, where X is an alkali cation and A and B are anions) have the potential for highly correlated motion between the cation and a cluster anion on the A or B site. This so‐called “paddle‐wheel” mechanism may be the basis for enhanced cation mobility in solid electrolytes. Through combined experiments and modeling, the first instance of a double paddle‐wheel mechanism, leading to fast sodium ion conduction in the antiperovskite Na 3− x O 1− x (NH 2 ) x (BH 4 ), is shown. As the concentration of amide (NH 2 − ) cluster anions is increased, large positive deviations in ionic conductivity above that predicted from a vacancy diffusion model are observed. Using electrochemical impedance spectroscopy, powder X‐ray diffraction, synchrotron X‐ray diffraction, neutron diffraction, ab initio molecular dynamics simulations, and NMR, the cluster anion rotational dynamics are characterized and it is found that cation mobility is influenced by the rotation of both NH 2 − and BH 4 − species, resulting in sodium ion conductivity a factor of 10 2 higher at x = 1 than expected for the vacancy mechanism alone. Generalization of this phenomenon to other compounds could accelerate fast ion conductor exploration and design.

25 ENERGY STORAGE↗

DOE OSTI2022

Exceptionally Fast Ion Diffusion in Block Copolymer-Based Porous Carbon Fibers

Confined ionic liquids in hydrophilic porous media have disrupted lattices and can be divided into two layers: An immobile ion layer adheres to the pore surfaces, and an inner layer exhibits faster mobility than the bulk. In this work, we report the first study of ionic liquids confined in block copolymer-based porous carbon fibers (PCFs) synthesized from polyacrylonitrile-block-polymethyl methacrylate (PAN-b-PMMA). The PCFs contain a network of unimodal mesopores of 13.6 nm in diameter and contain more hydrophilic surface functional groups than previously studied porous carbon. Elastic neutron scattering shows no freezing point for 1-butyl-3-methylimidazolium tetrafluoroborate ([BMIM]BF 4 ) confined in PCFs down to 20 K. Quasi-elastic neutron scattering (QENS) is used to measure the diffusion of [BMIM]BF 4 confined in PCFs, which, surprisingly, is 7-fold faster than in the bulk. The unprecedentedly high ion diffusion remarks that PCFs hold exceptional potential for use in electrochemical catalysis, energy conversion, and storage.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Local p‐ and n‐Type Doping of an Oxide Semiconductor via Electric‐Field‐Driven Defect Migration

Layered oxides exhibit high ionic mobility and chemical flexibility, attracting interest as cathode materials for lithium-ion batteries and the pairing of hydrogen production and carbon capture. Recently, layered oxides emerged as highly tunable semiconductors. For example, by introducing anti-Frenkel defects, the electronic hopping conductance in hexagonal manganites is increased locally by orders of magnitude. Here, local acceptor and donor doping in Er(Mn,Ti)O3 is demonstrated, facilitated by the controlled splitting of anti-Frenkel defects under applied d.c. voltage. By combining density functional theory calculations, scanning probe microscopy, atom probe tomography, and scanning transmission electron microscopy, it is shown that the oxygen defects can readily be moved through the layered crystal structure, leading to nano-sized interstitial-rich (p-type) and vacancy-rich (n-type) regions. The resulting pattern is comparable to dipolar npn-junctions and stable on the timescale of days. These findings reveal the possibility of temporarily functionalizing oxide semiconductors at the nanoscale, giving additional opportunities for the field of oxide electronics and the development of transient electronics in general.

He, Jiali↗

DOE OSTI2025

Interface chemistry informs about cathode and anode degradation during fast charging

Here, the aim of this study is to examine the development and makeup of the Solid Electrolyte Interphase (SEI) and Cathode Electrolyte Interphase (CEI) in lithium-ion batteries during rapid charging. Using X-ray photoelectron spectroscopy (XPS) and depth profiling, we investigate the chemical modifications occurring on the electrode surfaces during the initial formation and subsequent fast charge-discharge cycles. Our research shows that the anode's SEI initially comprises a thin layer rich in ketones, which then transforms into a thicker layer dominated by carbonaceous compounds during rapid charging cycles. Following assembly, lithium fluoride (LiF) quickly becomes a key element of the SEI, and its presence continues to grow substantially during the formation cycle, remaining the primary component throughout subsequent cycles. Initially, the cathode forms a thin oxide layer rich in ketones, with no noticeable carbonaceous CEI. The CEI primarily comprises LiF, which experiences an increase during the formation cycle and retains a thin layer of carbon coating after the initial rapid discharge. These findings show how the interphase layers impact the performance and stability of lithium-ion batteries, especially during fast charging for electric vertical take-off and landing (eVTOL) vehicles.

Fast charging↗

DOE OSTI2023

Influence of ion-pairing reagents on the separation of intact glycoproteins using hydrophilic-interaction liquid chromatography - high-resolution mass spectrometry

Hydrophilic-interaction liquid chromatography (HILIC) of intact proteins offers high-resolution separations of glycoforms of glycoproteins differing in the number of (neutral) glycans. However, to obtain efficient separations it is essential that the positively charged sites of the proteins are shielded by acidic (negative) ion-pair reagents (IPRs), so as to enhance the contribution of the hydroxyl groups of the (neutral) sugars in the glycoprotein. Here, we studied the influence of various IPRs that differ in physico-chemical properties, such as hydrophobicity and acidity, on the capillary-scale HILIC separation of intact (glyco)proteins. We evaluated the use of fluoroacetic acid (MFA), difluoroacetic acid (DFA), trifluoroacetic acid (TFA), and heptafluorobutyric acid (HFBA) as diluents for sample preparation, as solvents for sample loading on a reversed-phase trap prior to the HILIC separation, and as mobile-phase components for HILIC and HILIC-MS. To reduce the contribution of ion-exchange interaction with the (silica-based) stationary phase, we used an acrylamide-based monolithic column. We studied the influence of the different IPRs on each step of the separation of a mixture of proteins of different size and hydrophilicity and on the separation of the five glycoforms of ribonuclease B. The content of IPR in the sample was shown not to affect the separation and the MS detection. However, a low content of TFA and DFA in the mobile phase is favourable, as it reduces adduct formation and leads to higher signal intensity. The optimized HILIC conditions successfully resolved nine major glycoforms groups of a ~40 kDa glycoprotein horseradish peroxidase (HRP), as an example of a complex glycoprotein.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Direct numerical simulation of a turbulent methane/air flame impinged by a sub-breakdown electric field

Here, the effects of an external electric field on a turbulent methane/air diffusion flame are analyzed in this work using direct numerical simulations. The analyzed configuration consists of a temporally evolving mixing layer of air and a mixture of methane and nitrogen at 1 atm that is impinged by an electric field in the direction normal to the mean mixing plane. The combustion and chemi-ionization reactions involved in the flow are modeled using finite-rate chemistry and a reduced reaction scheme consisting of 26 species and 134 reactions. The mass diffusion and ion-wind effects are modeled using a detailed description of the diffusion coefficients and electric mobilities based on kinetic theory. The presented calculations show that the turbulence generated within the mixing layer is mostly unaffected by the applied electric field for the configuration under exam. In fact, the electric body force is developed away from the mixing region where the flow is uniform. Conversely, the turbulence is able to introduce very high intermittency in the electrically charged species concentration and, consequently, in the electric body force. Such intermittency will constitute a challenge in the future formulation of combustion models that take into account ion-wind effects.

09 BIOMASS FUELS↗

DOE OSTI2020

Erratum to: Soft- and reactive landing of ions onto surfaces: concepts and applications

Soft- and reactive landing of mass-selected ions is gaining attention as a promising approach for the precisely-controlled preparation of materials on surfaces that are not amenable to deposition using conventional methods. A broad range of ionization sources and mass filters are available that make ion soft-landing a versatile tool for surface modification using beams of hyperthermal (<100?eV) ions. The ability to select the mass-to-charge ratio of the ion, its kinetic energy and charge state, along with precise control of the size, shape, and position of the ion beam on the deposition target distinguishes ion soft landing from other surface modification techniques. Soft- and reactive landing have been used to prepare interfaces for practical applications as well as precisely-defined model surfaces for fundamental investigations in chemistry, physics, and materials science. For instance, soft- and reactive landing have been applied to study the surface chemistry of ions isolated in the gas-phase, prepare arrays of proteins for high-throughput biological screening, produce novel carbon-based and polymer materials, enrich the secondary structure of peptides and the chirality of organic molecules, immobilize electrochemically-active proteins and organometallics on electrodes, create thin films of complex molecules, and immobilize catalytically active organometallics as well as ligated metal clusters. In addition, soft landing has enabled investigation of the size-dependent behavior of bare metal clusters in the critical subnanometer size regime where chemical and physical properties do not scale predictably with size. The morphology, aggregation, and immobilization of larger bare metal nanoparticles, which are directly relevant to the design of catalysts as well as improved memory and electronic devices, have also been studied using ion soft landing. This review article begins in section 1 with a brief introduction to the existing applications of ion soft- and reactive landing. Section 2 provides an overview of the ionization sources and mass filters that have been used to date for soft landing of mass-selected ions. A discussion of the competing processes that occur during ion deposition as well as the types of ions and surfaces that have been investigated follows in section 3. Section 4 discusses the physical phenomena that occur during and after ion soft landing, including retention and reduction of ionic charge along with factors that impact the efficiency of ion deposition. The influence of soft landing on the secondary structure and biological activity of complex ions is addressed in section 5. Lastly, an overview of the structure and mobility as well as the catalytic, optical, magnetic, and redox properties of bare ionic clusters and nanoparticles deposited onto surfaces is presented in section 6. © 2015 Wiley Periodicals, Inc. Mass Spec Rev 35:439–479, 2016.

Johnson, Grant E.↗

DOE OSTI2022

Highly enhanced ferroelectricity in HfO 2 -based ferroelectric thin film by light ion bombardment

Continuous advancement in nonvolatile and morphotropic beyond-Moore electronic devices requires integration of ferroelectric and semiconductor materials. The emergence of hafnium oxide (HfO 2 )–based ferroelectrics that are compatible with atomic-layer deposition has opened interesting and promising avenues of research. However, the origins of ferroelectricity and pathways to controlling it in HfO 2 are still mysterious. We demonstrate that local helium (He) implantation can activate ferroelectricity in these materials. Additionally, the possible competing mechanisms, including He ion–induced molar volume changes, vacancy redistribution, vacancy generation, and activation of vacancy mobility, are analyzed. These findings both reveal the origins of ferroelectricity in this system and open pathways for nanoengineered binary ferroelectrics.

36 MATERIALS SCIENCE↗

NASA NTRS1984

Deposition of diamondlike carbon films

A diamondlike carbon film is deposited in the surface of a substrate by exposing the surface to an argon ion beam containing a hydrocarbon. The current density in the ion beam is low during initial deposition of the film. Subsequent to this initial low current condition, the ion beam is increased to full power. At the same time, a second argon ion beam is directed toward the surface of the substrate. The second ion beam has an energy level much greater than that of the ion beam containing the hydrocarbon. This addition of energy to the system increases mobility of the condensing atoms and serves to remove lesser bound atoms.

Mirtich, M. J.↗

NASA NTRS2011

Design and Evaluation of a Water Recirculation Loop Maintenance Device for the Advanced Spacesuit Water Membrane Evaporator

A dual-bed device to maintain the water quality of the Advanced Spacesuit Water Membrane Evaporation (SWME) water recirculation loop has been designed and is undergoing testing. The SWME is a heat rejection device under development at the NASA Johnson Space Center to perform thermal control for advanced spacesuits. One advantage to this technology is the potential for a significantly greater degree of tolerance to contamination when compared to the existing Sublimator technology. The driver for the development of a water recirculation maintenance device is to further enhance this advantage through the leveraging of fluid loop management lessons-learned from the International Space Station (ISS). A bed design that was developed for a Hamilton Sundstrand military application, and considered for a potential ISS application with the Urine Processor Assembly, provides a low pressure drop means for water maintenance in a recirculation loop. The bed design is coupled with high capacity ion exchange resins, organic adsorbents, and a cyclic methodology developed for the Extravehicular Mobility Unit (EMU) Transport Water loop. The bed design further leverages a sorbent developed for ISS that introduces a biocide in a microgravity-compatible manner for the Internal Active Thermal Control System (IATCS). The leveraging of these water maintenance technologies to the SWME recirculation loop is a clear demonstration of applying the valuable lessons learned on the ISS to the next generation of manned spaceflight Environmental Control and Life Support System (ECLSS) hardware.

Steele, John W.↗

NASA NTRS2012

Design and Evaluation of a Water Recirculation Loop Maintenance Device for the Advanced Spacesuit Water Membrane Evaporator

A dual-bed device to maintain the water quality of the Advanced Spacesuit Water Membrane Evaporation (SWME) water recirculation loop has been designed and is undergoing testing. The SWME is a heat rejection device under development at the NASA Johnson Space Center to perform thermal control for advanced spacesuits. One advantage to this technology is the potential for a significantly greater degree of tolerance to contamination when compared to the existing sublimator technology. The driver for the development of a water recirculation maintenance device is to further enhance this advantage through the leveraging of fluid loop management lessons learned from the International Space Station (ISS). A bed design that was developed for a Hamilton Sundstrand military application, and considered for a potential ISS application with the Urine Processor Assembly, provides a low pressure drop means for water maintenance in a recirculation loop. The bed design is coupled with high-capacity ion exchange resins, organic adsorbents, and a cyclic methodology developed for the Extravehicular Mobility Unit Transport Water Loop. The bed design further leverages a sorbent developed for the ISS that introduces a biocide in a microgravity-compatible manner for the Internal Active Thermal Control System. The leveraging of these water maintenance technologies to the SWME recirculation loop is a unique demonstration of applying the valuable lessons learned on the ISS to the next generation of crewed spaceflight Environmental Control and Life Support System hardware.

Steele, John W.↗

NASA NTRS2012

Performance of a Water Recirculation Loop Maintenance Device and Process for the Advanced Spacesuit Water Membrane Evaporator

A water loop maintenance device and process to maintain the water quality of the Advanced Spacesuit Water Membrane Evaporation (SWME) water recirculation loop has been undergoing a performance evaluation. The SWME is a heat rejection device under development at the NASA Johnson Space Center to perform thermal control for advanced spacesuits. One advantage to this technology is the potential for a significantly greater degree of tolerance to contamination when compared to the existing Sublimator technology. The driver for the water recirculation maintenance device and process is to further enhance this advantage through the leveraging of fluid loop management lessons-learned from the International Space Station (ISS). A bed design that was developed for a Hamilton Sundstrand military application, and considered for a potential ISS application with the Urine Processor Assembly, provides a low pressure drop means for water maintenance in a recirculation loop. The bed design is coupled with high capacity ion exchange resins, organic adsorbents, and a cyclic methodology developed for the Extravehicular Mobility Unit (EMU) Transport Water loop. The maintenance process further leverages a sorbent developed for ISS that introduces a biocide in a microgravity-compatible manner for the Internal Active Thermal Control System (IATCS). The leveraging of these water maintenance technologies to the SWME recirculation loop is a unique demonstration of applying the valuable lessons learned on the ISS to the next generation of manned spaceflight Environmental Control and Life Support System (ECLSS) hardware. This

Rector, Tony↗

NASA NTRS2013

Performance of a Water Recirculation Loop Maintenance Device and Process for the Advanced Spacesuit Water Membrane Evaporator

A dual-bed device to maintain the water quality of the Advanced Spacesuit Water Membrane Evaporation (SWME) water recirculation loop has been designed and is undergoing testing. The SWME is a heat rejection device under development at the NASA Johnson Space Center to perform thermal control for advanced spacesuits. One advantage to this technology is the potential for a significantly greater degree of tolerance to contamination when compared to the existing Sublimator technology. The driver for the development of a water recirculation maintenance device is to further enhance this advantage through the leveraging of fluid loop management lessons-learned from the International Space Station (ISS). A bed design that was developed for a Hamilton Sundstrand military application, and considered for a potential ISS application with the Urine Processor Assembly, provides a low pressure drop means for water maintenance in a recirculation loop. The bed design is coupled with high capacity ion exchange resins, organic adsorbents, and a cyclic methodology developed for the Extravehicular Mobility Unit (EMU) Transport Water loop. The bed design further leverages a sorbent developed for ISS that introduces a biocide in a microgravity-compatible manner for the Internal Active Thermal Control System (IATCS). The leveraging of these water maintenance technologies to the SWME recirculation loop is a unique demonstration of applying the valuable lessons learned on the ISS to the next generation of manned spaceflight Environmental Control and Life Support System (ECLSS) hardware.

Steele, John W.↗