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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Stabilizing Aqueous Three-Dimensional Printed Constructs Using Chitosan-Cellulose Nanocrystal Assemblies

The assembly and binding of nanoparticles at the interfaces of aqueous two-phase systems enable the three-dimensional (3D) printing of all-aqueous naturally occurring materials. When a dispersion of cellulose nanocrystals (CNCs) in an aqueous solution of polyethylene glycol (PEG) is brought into contact with chitosan dissolved in an aqueous solution of dextran, the CNCs and chitosan diffuse to the interface between the two immiscible aqueous solutions, electrostatically interact, and form a solid, membranous layer sufficiently rapidly to 3D print tubules of one liquid in the other. Additionally, the diameter, length, spatial arrangement, and stability of the printed tubules can be broadly controlled. Adsorption and directional diffusion of ionic species across the membranous layer make heavy metal ion removal possible. The results present a platform for fabricating and developing all-aqueous compartmentalized systems where function can be independently coupled to the inherent functionality of the nanoparticles or ligands.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1986

Laser microprobe characterization of C species in Interplanetary Dust Particles (IDP)

Preliminary results of a study whose aim is the characterization of carbon (C) species in microvolumes of materials by means of laser ionization mass spectrometry (LIMS) are presented. The LIMS instrument employs a pulsed UV laser to produce nearly instantaneous vaporization and ionization of materials, followed by acceleration and time-of-flight analysis of the ions produced. LIMS provides a survey technique with nearly simultaneous acquisition of mass spectra covering the entire elemental range. The main limitation of the LIMS technique at present is its limited ability to perform quantitative analysis, due in part to insufficient knowledge of the mechanism of laser-solid interaction. However, considerable effort is now being directed at making LIMS a more quantitative technique. A variety of different C samples, both natural and man made were analyzed to establish the ability of LIMS to differentiate among the various C phases. The results of preliminary analyses performed on meteoritical and interplanetary dust samples are also presented. The C standards selected for the LIMS characterization range from essentially amorphous soot to diamond, which exhibits the highest degree of ordering.

Dibrozolo, F. R.↗
DOE OSTI2021

Chemical Interplay of Silicon and Graphite in a Composite Electrode in SEI Formation

In this study, we investigated the effect of the Si/graphite weight ratio in half-cells on the solid electrolyte interphase (SEI) layer's chemistry. The nominal concentrations of active materials were (wt % Si/wt % Gr) 15/73, 30/58, 60/28, and 80/0. The electrolyte in the cells consisted of either 1.2 M LiPF 6 in ethylene carbonate/ethyl methyl carbonate (3:7 by wt) or 1.2 M LiPF 6 in ethylene carbonate:ethyl methyl carbonate (3:7 by wt) + 10 wt % fluoroethylene carbonate. These coin cells were cycled five times at the C/10 rate. As expected, the addition of silicon to the electrode significantly increased the measured capacity. Examination of the aged composite material showed that the electrolyte influenced the concentration of chemical environments on the surface. Depth profiling revealed that these concentrations of surface environments changed with sputtering time. A statistics-of-mixtures model was used to deconvolute how silicon and graphite interacted during the formation of these species and how the interaction changed with depth.

25 ENERGY STORAGE↗
DOE OSTI2021

Exploring the Ion Solvation Environments in Solid-State Polymer Electrolytes through Free-Energy Sampling

The success of poly(ethylene oxide) (PEO) in solid-state polymer electrolytes for lithium-ion batteries is well established. Recently, in order to understand this success and to explore possible alternatives, we studied polyacetal electrolytes to deepen the understanding of the effect of the local chemical structure on ion transport. Advanced molecular dynamics techniques using newly developed, tailored interaction potentials have helped elucidate the various coordination environments of ions in these systems. In particular, the competition between cation-Anion pairing and coordination by the polymer has been explored using free-energy sampling (metadynamics). At equivalent reduced temperatures, with respect to the polymer-specific glass-Transition temperature, two-dimensional free-energy plots reveal the existence of multiple coordination environments for the lithium (Li) ions in these systems and their relative stabilities. Furthermore, we observe that the Li-ion movement in PEO follows a serial, stepwise pathway when moving from one coordination state to another, whereas this happens in a more continuous and concerted fashion in a polyacetal such as poly(1,3-dioxalane) [P(EO-MO)]. The implication is that interconversion between coordination states of the Li ions may be easier in P(EO-MO). However, the overarching observation from our free-energy analysis is that Li-ion coordination is dominated by the polymer (in either case) and contact-ion pairs are rare. We rationalize the observed higher increase in glass-Transition temperature (Tg) with salt loading in polyacetals as due to intermolecular Li-ion coordination involving multiple polymer chains, rather than just one chain for PEO-based electrolytes. This interchain coupling in the polyacetals, resulting in the higher Tg, works against any gains due to variations in Li-ion coordination that might enhance transport processes over PEO. Further research is required to overcome the interdependence between local coordination and macroscopic properties to compete with PEO electrolytes at the same absolute working temperature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1985

Accelerators for critical experiments involving single-particle upset in solid-state microcircuits

Charged-particle interactions in microelectronic circuit chips (integrated circuits) present a particularly insidious problem for solid-state electronic systems due to the generation of soft errors or single-particle event upset (SEU) by either cosmic rays or other radiation sources. Particle accelerators are used to provide both light and heavy ions in order to assess the propensity of integrated circuit chips for SEU. Critical aspects of this assessment involve the ability to analytically model SEU for the prediction of error rates in known radiation environments. In order to accurately model SEU, the measurement and prediction of energy deposition in the form of an electron-hole plasma generated along an ion track is of paramount importance. This requires the use of accelerators which allow for ease in both energy control (change of energy) and change of ion species. This and other aspects of ion-beam control and diagnostics (e.g., uniformity and flux) are of critical concern for the experimental verification of theoretical SEU models.

Zoutendyk, J. A.↗
NASA NTRS1986

The development of shell-like distributions from newborn cometary ions

One-dimensional hybrid computer simulations that are spatially homogeneous are used to investigate the evolution of newborn cometary ions that interact self-consistently with the solar wind. Cometary ions injected at a constant rate are scattered by the growing electromagnetic fluctuations resulting from the associated free energy, and the scattering at relatively low fluctuating field amplitudes leads to shell-like velocity distributions which subtend about 4 pi in solid angle but which have small spread in speed. Shell-like distributions are found to occur when the ion injection rate is relatively slow, when the injected ion mass is relatively light, and when the energy density of the fluctuating magnetic fields exhibits linear growth.

Gary, S. Peter↗
DOE OSTI2024

High-Fidelity Arc-Discharge Model for Hydrogen-Plasma-Smelting-Reduction of Iron Ore

Electrification and use of renewable hydrogen is currently a necessity for decarbonizing the iron-and-steel industry. In this regard, hydrogen plasma smelting reduction (HPSR) is a novel pathway that is being explored for reduction of iron ore. HPSR provides several decarbonization merits compared to conventional blast furnaces. Firstly, the use of renewable hydrogen drastically reduces the CO2 emissions compared to the use of coke. Secondly, renewable electricity in the form of a thermal plasma for making reactive hydrogen species (radicals, ions) are more efficient at reducing iron ore compared to neutral H2. Thirdly, a molten product compatible with downstream processes is obtained from the intense heat transfer from the plasma. However, the scale-up of this technology requires fundamental exploration of hydrogen plasma dynamics and its interaction with complex solid material that include phase changing iron-ore and slag. In this work, we present a first principles continuum scale model for thermal plasmas in Ar/H2 gas mixtures typically used for HPSR. The thermal plasma governing equations for mass, momentum and energy with Lorentz force and Joule heating source terms are solved along with electromagnetic equations for electrostatic and magnetic vector potential. Our solver will be based on Pele, a suite of reacting flow solvers designed for advanced scientific computing architectures (Henry De Frahan et al., Proceedings of SIAM Parallel Processing, 13-25, 2024), and will utilize adaptive mesh generation for enhanced resolutions at locations of intense physicochemical interactions. This study will present the impact of Ar to H2 ratios on excited/dissociated hydrogen species concentrations, plasma temperature and conductivity along with the impact of outgassed species (water, metal vapor, O, OH radicals) from ore surface on gas phase chemistry. Furthermore, the heat and species flux to the surface will be quantified as a function of applied voltages in a transferred arc configuration.

hydrogen plasma↗
DOE OSTI2021

Amorphous dispersions of flubendazole in hydroxypropyl methylcellulose: Formulation stability assisted by pair distribution function analysis

Here, we use X-ray pair distribution function (PDF) analysis applied to high-energy synchrotron X-ray powder diffraction data to evaluate the amorphous solid dispersions interactions and their aging stability. The obtained systems are based on hydroxypropyl methylcellulose (hypromellose) derivatives and flubendazole (FBZ) drug dispersions prepared using a spray-dryer technique. We carry out stability studies under aging parameters (40 °C/75% relative humidity) to tune the systems’ recrystallization. The results reveal that ion-base interactions between the drug-polymer matrix are responsible for reducing clustering processes yielding slower recrystallization and different ordering in the hypromellose phthalate (HPMCP/FBZ) and hypromellose acetate succinate (HPMC-AS/FBZ) systems and complete drug clustering in hypromellose (HPMC-E3/FBZ). The structural ordering was accessed using differential X-ray PDFs that revealed the region between 3.5 Å and 5.0 Å could be related to FBZ intermolecular interactions and is more ordered for the least stable system (HPMC-E3/FBZ) and less ordered for the most stable system (HPMCP/FBZ). These results show that the ion-base interactions between drug and matrix occur at these intermolecular distances.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1991

Heavy ion measurement on LDEF

The Kiel Long Duration Exposure Facility (LDEF) experiment M0002, mounted on experiment tray E6, was designed to measure the heavy ion environment by means of CR-39 plastic solid state track detectors. The detector stack with a size of 40x34x4.5 cu cm was exposed in vacuum covered by thermal protection foils with a total thickness of approx. 14 mg/sq cm. After etching small samples of the detector foils tracks with Z greater than or = 6 could be easily detected on a background of small etch pits, which were probably produced by secondaries from proton interactions. The LDEF orientation with respect to the magnetic field lines within the South Atlantic Anomaly (SAA) is expected to be constant during the mission. Therefore, the azimuth angle distribution was measured on the detector foils for low energy stopping particles. All detected arrival directions are close to a plane perpendicular to the magnetic field line of -20 deg declination and -40 deg inclination at location 34 deg W and 27 deg S. Together with the steep energy spectrum, this spatial distribution close to the mirror plane in the SAA is an evidence that heavy ions were detected from a radiation belt population.

Beaujean, R.↗
DOE OSTI2022

Enhanced ionic conductivity and lack of paddle-wheel effect in pseudohalogen-substituted Li argyrodites

Superionic conductors are key to the development of safe and high-energy-density, all-solid-state batteries. Using a combined theoretical and experimental approach, we explore the feasibility of increasing the ionic conductivity through pseudohalogen substitution in the Li argyrodite structure. Under the guidance of calculated thermodynamic stability, BH 4 -substituted Li argyrodite, Li 5.91 PS 4.91 (BH 4 ) 1.09 , was successfully synthesized via a mechanochemical method. As-synthesized BH 4- substituted Li argyrodite displays an ionic conductivity of 4.8 mS/cm at 25°C. Ab initio molecular dynamics simulation trajectory analysis was used to investigate how BH 4 facilitates Li-ion diffusion and indicates only a weak correlation with the B–H bond motion. Here, we find that the enhanced conductivity mainly originates from the weak interaction between Li and BH 4 and find no evidence of a paddle-wheel effect from the polyanion. This work provides insight into how cluster ions enhance Li diffusion and systematically describes how to explore superionic conductors with pseudohalogen substitution.

25 ENERGY STORAGE↗
DOE OSTI2024

Site Disorder Drives Cyanide Dynamics and Fast Ion Transport in Li 6 PS 5 CN

Halide argyrodite solid-state electrolytes of the general formula Li 6 PS 5 X exhibit complex static and dynamic disorder that plays a crucial role in ion transport processes. Here, we unravel the rich interplay between site disorder and dynamics in the plastic crystal argyrodite Li 6 PS 5 CN and the impact on ion diffusion processes through a suite of experimental and computational methodologies, including temperature-dependent synchrotron powder X-ray diffraction, AC electrochemical impedance spectroscopy, 7 Li solid-state NMR, and machine learning-assisted molecular dynamics simulations. Sulfide and (pseudo)halide site disorder between the two anion sublattices unilaterally improves long-range lithium diffusion irrespective of the (pseudo)halide identity, which demonstrates the importance of site disorder in dictating bulk ionic conductivity in the argyrodite family. Furthermore, we find that anion site disorder modulates the presence and time scales of cyanide rotational dynamics. Ordered configurations of anions enable fast, quasi-free rotations of cyanides that occur on time scales of 10 11 Hz at T = 300 K. In contrast, we find that cyanide dynamics are slow or frozen in Li 6 PS 5 CN when site disorder between the cyanide and sulfide sublattices is present at T = 300 K. We rationalize the observed differences in cyanide dynamics in the context of elastic dipole interactions between neighboring cyanide anions and local strain induced by the configurations of site disorder that may impact the energetic landscape for cyanide rotational dynamics. Through this study, we find that anion disorder plays a decisive role in dictating the extent and time scales of both lithium ion and cyanide dynamics in Li 6 PS 5 CN.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Quantitative Analysis of Origin of Lithium Inventory Loss and Interface Evolution over Extended Fast Charge Aging in Li Ion Batteries

During the extreme fast charging (XFC) of lithium-ion batteries, lithium inventory loss (LLI) and reaction mechanisms at the anode/electrolyte interface are crucial factors in performance and safety. Determining the causes of LLI and quantifying them remain an essential challenge. We present mechanistic research on the evolution and interactions of aging mechanisms at the anode/electrolyte interface. We used NMC 532 /graphite pouch cells charged at rates of 1, 6, and 9 C up to 1000 cycles for our investigation. The cell components were characterized after cycling using electrochemical measurements, inductively coupled plasma optical emission spectroscopy, 7 Li solid-state nuclear magnetic resonance spectroscopy, and high-performance liquid chromatography/mass spectrometry. The results indicate that cells charged at 1 C exhibit no Li plating, and the increase of SEI thickness is the dominant source of the Li loss. In contrast, Li loss in cells charged at 9 C is related to the formation of the metallic plating layers (42%) the SEI layer (38.1%) and irreversible intercalation into the bulk graphite (19%). XPS analysis suggests that the charging rate has little influence on the evolution of SEI composition. The interactions between competing aging mechanisms were evaluated by a correlation analysis. In conclusion, the quantitative method established in this work provides a comprehensive analytical framework for understanding the synergistic coupling of anodic degradation mechanisms, forecasting SEI failure scenarios, and assessing the XFC lithium-ion battery capacity fade.

25 ENERGY STORAGE↗
DOE OSTI2023

Interaction of methanol with a layered α-Sn(IV) phosphate on its surface: A solid-state NMR study

Here, a layered crystalline phosphate, α-Sn(HPO 4 ) 2 ·H 2 O, treated with CD 3 OD was characterized by the 31 P, 119 Sn, 1 H and 2 H solid-state NMR techniques. The 2 H solid-echo MAS NMR spectra of the product have unexpectedly revealed deuterated hydronium ions on the surface of this material instead of intercalated methanol. According to the 13 C NMR and GC–MS studies, these ions are formed by water molecules following a dehydration of the methanol-d 4 to yield deuterated dimethyl ether.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Insights into palladium poisoning of Cu/SSZ-13 selective catalytic reduction catalysts

Here, the impacts of Pd poisoning to the activity, selectivity, and hydrothermal stability of Cu/SSZ-13 selective catalytic reduction (SCR) catalysts are reported. Pd lowers DeNOx efficiency of Cu/SSZ-13 via two mechanisms: (1) displacing SCR active sites in the form of isolated Pd-ions, and (2) catalyzing non-selective NH 3 oxidation in the form of PdO. The first mechanism works by the diffusion of isolated Pd-ions into chabazite cages to displace ZCu II OH SCR active species, and it occurs on Cu/SSZ-13 catalysts with and without external surface CuO clusters in similar fashion. In contrast, the second mechanism works differently with and without external surface CuO clusters. For Cu/SSZ-13 catalyst without external CuO clusters (i.e., primarily isolated Cu-ions), PdO leads to significant decrease of DeNOx efficiency at reaction temperatures above ~400°C due to its non-selective NH 3 oxidation activity at high temperatures. However, this poisoning effect becomes much less impactful on Cu/SSZ-13 catalyst containing CuO clusters. This is due to the formation of CuO-PdO solid solution via interactions between CuO and PdO, which reduces non-selective NH 3 oxidation potential. Furthermore, this solid solution formation even mitigates adverse effects caused by hydrothermal aging. Hence, the poisoning effects of Pd are closely related to Cu speciation and spatial distribution of a Cu/SSZ-13 catalyst. Finally, this study suggests a strategy in eliminating Pd poisoning, that is, the introduction of an oxide phase that effectively traps PdO but does not adversely influence SCR.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Supercritical water desalination and oxidation (SCWDO): Effectiveness on complex solutions, technoeconomic, and CO 2 impact for produced water treatment

The modern energy-economy is increasingly causing the production of highly saline brines, including from produced water. Supercritical water desalination can concentrate and extract minerals from these brines, but the effects of mixed salt interactions, organic degradation with additives, and the technology's economics are not well understood at supercritical condition. The present study evaluated and experimentally studied an integrated supercritical water desalination and oxidation (SCWDO) process for treating real-produced water samples from oil/natural gas field. The complex interactions between the various anions and cations in produced water were extensively evaluated. Most of the divalent and trivalent ions were extracted below 250 °C while the majority of the monovalent salt were removed between 380 to 410 °C. The treated real produced water was of drinking water quality, with <500 mg/l of total dissolved solid (TDS) and with 100% organics removal. Furthermore, the heat liberated during the organic oxidation could be utilized internally and for electricity generation for enhanced the energy efficiency and lower cost of produced water treatment. With system optimization, the proposed SCWDO process can essentially be made a net zero energy process. A novel process flow diagram for the commercial scale self-powered hybrid SCWDO technology was proposed as a cost-effective produced water treatment to mitigate the environmental crises. Techno-economic analysis showed that produced water treatment cost with SCWDO can be reduced to 2–3 $/m 3 and can be up to 60 % cheaper to traditional deep well reinjection. Additionally, the proposed SCWDO process could achieve net negative CO 2 emission.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
NASA NTRS2020

Chemistry of Ionic Silver and Implications for Design of Potable Water Systems

Ionic silver (Ag+) at approximately 400 µg/L is proposed as an ingestible biocide for potable water systems in future human spacecraft. This paper investigates the underlying chemistry of the silver ion at potable concentrations and its interactions with other solutes and surfaces. This chemistry evaluation will elucidate ionic silver behavior in potable water systems and enable design optimization to minimize ionic silver depletion during long duration crewed and uncrewed segments of missions. Ionic silver can be lost from the water phase to the water-solid interface via adsorption as the cation and oxidation-reduction reactions with passivation defects. The adsorption and oxidation-reduction reactions of heritage piping materials used on spacecraft – stainless steel 316L, titanium, Inconel 718, and Teflon flex hoses – are considered. Conceptual models of adsorption isotherms and pH adsorption edges are applied to understand the role of pH and the surface-to-volume ratio of pipes and tanks on the partitioning of ionic silver between the aqueous and the solid phase during aging. The effect of repeated exposure-aging to an Ag+ containing solution of two passivated alloys (316L and Inconel 718) is evaluated to determine if an equilibrium concentration of ionic silver in the potable range is attainable for a given alloy and surface-to-volume ratio. Aging unpassivated and passivated 316L reduced the ionic silver depletion rate relative to first time exposures, but the same beneficial effect was not observed for Inconel 718.

Water↗
DOE OSTI2023

Revealing the Anion–Solvent Interaction for Ultralow Temperature Lithium Metal Batteries

Anion solvation in electrolytes can largely change the electrochemical performance of the electrolytes, yet has been rarely investigated. Herein, three anions of bis(trifluoromethanesulfonyl)imide (TFSI), bis(fluorosulfonyl)imide (FSI), and derived asymmetric (fluorosulfonyl)(trifluoro-methanesulfonyl)imide (FTFSI) are systematically examined in a weakly Li + cation solvating solvent of bis(3-fluoropropyl)ether (BFPE). In-situ liquid secondary ion mass spectrometry demonstrates that FTFSI - and FSI - anions are associated with BFPE solvent, while weak TFSI - /BFPE cluster signals are detected. Molecular modeling further reveals that the anion–solvent interaction is accompanied by the formation of H-bonding-like interactions. Further, anion solvation enhances the Li + cation transfer number and reduces the organic component in solid electrolyte interphase, which enhances the Li plating/stripping Coulombic efficiency at a low temperature of -30 °C from 42.4% in TFSI-based electrolytes to 98.7% in 1.5 m LiFTFSI and 97.9% in LiFSI-BFPE electrolytes. The anion–solvent interactions, especially asymmetric anion solvation also accelerate the Li + desolvation kinetics. The 1.5 m LiFTFSI-BFPE electrolyte with strong anion–solvent interaction enables LiNi 0.8 Mn 0.1 Co 0.1 O 2 (NMC811)||Li (20 µm) full cell with stable cyclability even under -40 °C, retaining over 92% of initial capacity (115 mAh g -1 , after 100 cycles). The anion–solvent interactions insights allow to rational design the electrolyte for lithium metal batteries and beyond to achieve high performance.

25 ENERGY STORAGE↗