Search NASA⌕ Search

SEARCH · Search NASA

Results for “Aqueous interfaces”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 343 records · Page 19

Performance of a dynamic single bubbler in single and two-phase immiscible liquids

Ensuring nonproliferation and safeguards of special nuclear materials (SNM) is a critical aspect of advancing the nuclear fuel cycle. Traditional bubbler systems used to estimate liquid levels and densities in nuclear recycling processes have limitations, particularly in harsh environments where dip-tube corrosion and buildup necessitate frequent maintenance and recalibration. This study explores the Dynamic Single Bubbler (DSB) method, which utilizes a single dip-tube attached to a linear actuator to estimate liquid properties dynamically. This approach is extended to estimate liquid-liquid interfaces in immiscible liquids and employs a linear regression method to reduce uncertainties and improve accuracy. The DSB method achieved density estimate uncertainties of less than 0.5% and surface level estimate uncertainties typically under 0.5%, across various fluids including water, acetone, methanol, mineral oil, glycerol, and aqueous salt solutions. Results indicate that the DSB method provides accurate and robust estimates of liquid density and surface levels with minimal maintenance and without the need for calibration. Additionally, the method's applicability to immiscible liquids and various dip-tube geometries was demonstrated, showing promise for widespread use in nuclear and other industrial applications.

98 - NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL↗

Architecting a Stable High-Energy Aqueous Al-Ion Battery

Aqueous Al-ion batteries (AAIBs) are the subject of great interest due to the inherent safety and high theoretical capacity of aluminum. The high abundancy and easy accessibility of aluminum raw materials further make AAIBs appealing for grid-scale energy storage. However, the passivating oxide film formation and hydrogen side reactions at the aluminum anode as well as limited availability of the cathode lead to low discharge voltage and poor cycling stability. Here, we proposed a new AAIB system consisting of an Al x MnO 2 cathode, a zinc substrate-supported Zn-Al alloy anode, and an Al(OTF) 3 aqueous electrolyte. Through the in situ electrochemical activation of MnO, the cathode was synthesized to incorporate a two-electron reaction, thus enabling its high theoretical capacity. The anode was realized by a simple deposition process of Al 3+ onto Zn foil substrate. The featured alloy interface layer can effectively alleviate the passivation and suppress the dendrite growth, ensuring ultralong-term stable aluminum stripping/plating. The architected cell delivers a record-high discharge voltage plateau near 1.6 V and specific capacity of 460 mAh g -1 for over 80 cycles. Finally, this work provides new opportunities for the development of high-performance and low-cost AAIBs for practical applications.

25 ENERGY STORAGE↗

Ultrahigh-Rate and Long-Life Zinc–Metal Anodes Enabled by Self-Accelerated Cation Migration

Aqueous zinc ion batteries are receiving unprecedented attention owing to their markedly high safety and sustainability, yet their lifespan particularly at high rates is largely limited by the poor reversibility of zinc (Zn) metal anodes, due to the random ion diffusion and sluggish ion replenishment at reaction interface. In this work, we propose a tunnel-rich and corona-poled ferroelectric thin film coating for Zn metal anode to tackle above conundra. It is demonstrated that the poled ferroelectric coating can better deconcentrate and self-accelerate ion migration at coating/Zn interface upon electroplating process than untreated ferroelectric coating and bare Zn, thus enabling a compact and horizontally-aligned Zn morphology even at ultrahigh rates. Notably, a maximal cumulative plating capacity of over 6500 mAh cm -2 (at 10 mA cm -2 ) is achieved for the surface-modified Zn metal anode, showing extraordinary reversibility of Zn plating/stripping. This work provides new insights in stabilizing Zn metal electrodeposition at the scale of interfacial ion diffusion.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Probing and Tuning Spatiotemporal pH Evolution in Aqueous Zinc Ion Batteries

Aqueous zinc-ion batteries (AZIBs) offer a combination of safety and low cost, but they suffer from dynamic pH fluctuations that drive parasitic reactions and capacity fading. In this review, we report the current mechanistic understanding of the dynamic pH evolution across the electrolyte-electrode interface and its role in triggering interphase instability. We summarize advanced strategies to regulate pH, including electrolyte engineering, electrode surface modification, and interphase construction. We further discuss current methods for probing pH dynamics and outline potential future approaches for gaining deeper mechanistic and design insights.

Zheng, Xueli [SLAC]↗

Liquid Interfacial Electron Microscopy Identifies Nanogalvanic Corrosion in Pearlitic Steel

The nanoscale mechanisms of localized corrosion in low carbon steels have remained elusive due to the complexity of studying the degradative material behavior at nanoscale solid-liquid interfaces. We identified various steps in the nanogalvanic corrosion processes using in-situ liquid-cell scanning transmission electron microscopy (STEM) using a microfluidic holder by Hummingbird Scientific. Initial work, performed at low magnification, identified the initiation point on a 1018 low-carbon steel surface. This initiation point was determined to be a triple junction of two ferrite grains bridging a cementite grain in contact with a baseline electrolyte of 6 uM CO2 dissolved in a buffered (2.78 uM Na2SO4) aqueous solution, pH 6.1. The pre-etched low-carbon steel surface was prepared using focused ion beam lift-out procedures to extract a cross-section of the low-carbon steel surface, which then was thinned to about 150 nm and transferred to a SiN membrane microfluidic window. The transfer was made using a lift-out needle to attach the low-carbon steel lamella to the corner of the SiN window, and then Pt/C deposition held the lamella in contact with the window while it was released from the lift out needle. To identify the triple point on the low carbon steel lamella, prior to attachment on the SiN window, the sample was characterized for compositional variations with energy dispersive x-ray spectroscopy mapping, grain orientation and phase mapping with precession electron diffraction, and thickness mapping with energy filtered transmission electron microscopy. This pre-characterization prior to the in-situ experiment provided a map of the multiphase and multigrain structure, where the in-situ liquid cell imaging provided a clear understanding of the initiation point on the sample. These data were cross-correlated to paint a holistic picture of the triple junction site, enabling low electron-fluence in-situ snapshot imaging to avoid dominating the native corrosion reactions with effects from the incident electron beam. This initial result identified that localized, nanogalvanic corrosion at the phase interface was the dominant corrosion process in the low-carbon steel, so we next targeted the observation of an array of these nanogalvanic features phase boundaries in a pearlite grain. Near-surface ferrite/cementite phase interfaces that typify pearlitic low-carbon steel were extracted, pre-characterized, and imaged for the in-situ corrosion processes. The sample was a cross-section from a pearlite grain, with alternating ferrite and cementite grains that extended microns down from the pre-etched low-carbon steel pipe surface. After contact with a buffered aqueous solution, the phase boundaries between the ferrite and cementite began to dissolve, with observable material loss and thickness changes in the dark-field and bright-field STEM images. Within minutes, the corrosion front proceeded deeper into the material, claiming a thin layer of ferrite around all exposed phase boundaries before progressing laterally into the ferrite matrix, converting the ferrite to corrosion product normal to each buried cementite grain. Formation of the corrosion product causes a volumetric expansion, creating a lateral wedging force that mechanically ejects the cementite grains from their grooves and leaves behind percolation channels into the steel substructure. Rapid and deleterious, this nanogalvanic corrosion pathway represents an important target for understanding and preventing run-away degradation in this common building material. Observation of this corrosion mechanism was enabled by the combination of pre-characterization using standard structural, grain, and compositional analysis in the TEM, which provides maps for understanding the reaction propagation captured in low-dose, in-situ, liquid-cell STEM.

corrosion↗

Transport Processes in Solution Crystal Growth

The objective of this effort is to conduct fundamental research in reduced gravity on transport processes occurring during solution crystal growth. Experimental techniques will be developed to monitor and control key parameters at the interface between a growing crystal and the solution from which it grows. Techniques developed will lead to an in-space experiment in the Shuttle. The focus will be on non-incursive ground-based laboratory measurements of model systems and the definition of requirements for space experimentation. Initially, aqueous solutions will be used for easier control and instrumentation. Model systems with imposed steady flows and simplified boundary conditions will be studied for characterization. Various nonincursive measurement techniques are being investigated for proper applications in a newly built laboratory capable of flow visualization, laser Doppler velocimetry, Schlieren photography, specklegram, holographic interferometry, and Raman spectroscopy.

Chai, A. T.↗

Mechanistic Study of Controlled Zinc Electrodeposition Behaviors Facilitated by Nanoscale Electrolyte Additives at the Electrode Interface

Nanoparticle organic hybrid materials (NOHMs) are liquid-like materials composed of an inorganic core to which a polymeric canopy is ionically tethered. NOHMs have unique properties including negligible vapor pressure, high oxidative thermal stability, and the ability to bind to reactive species of interest due to the tunability of their polymeric canopy. This makes them promising multifunctional materials for a wide range of energy and environmental technologies, including electrolyte additives for electrochemical energy storage (e.g., flow batteries) and the electrochemical conversion of CO 2 to chemicals and fuels. Due to their unique transport behaviors in fluid systems, an understanding of the near-electrode surface behavior of NOHMs in electrolyte solutions and their effect on electrochemical reactions is still lacking. In this work, the complexation of zinc (Zn) by NOHMs with an ionically tethered polyetheramine canopy (HPE) (NOHM-I-HPE) was studied using attenuated total reflectance Fourier transform infrared and Carbon-13 nuclear magnetic resonance spectroscopy. Additionally, various electrochemical techniques were employed to discern the role of NOHM-I-HPE during zinc electrodeposition, and the results were compared to those of the electrochemical system containing untethered HPE polymers. Our findings confirmed that NOHM-I-HPE and HPE reversibly complex zinc in the aqueous electrolyte. NOHM-I-HPE and HPE were found to block some of the electrode active sites, reducing the overall current density during electrodeposition, while facilitating the formation of smooth zinc deposits, as revealed by surface imaging and diffraction techniques. Observed variations in the current density responses and the degree of passivation created by the NOHM-I-HPE and HPE adsorbed on the electrode surface revealed that their different packing behaviors at the electrode–electrolyte interface influence the zinc deposition mechanism. The presence of the nanoparticle and ordering offered by the NOHMs as well as the structured conformation of the polymeric canopy allowed the formation of void spaces and free volumes for enhanced transport behaviors. Furthermore, these findings provided insights into how structured electrolyte additives such as NOHMs can allow for advancements in electrolyte design for controlled deposition of metal species from energy-dense electrolytes or for other electrochemical reactions.

25 ENERGY STORAGE↗

Can electric fields drive chemistry for an aqueous microdroplet?

Abstract Reaction rates of common organic reactions have been reported to increase by one to six orders of magnitude in aqueous microdroplets compared to bulk solution, but the reasons for the rate acceleration are poorly understood. Using a coarse-grained electron model that describes structural organization and electron densities for water droplets without the expense of ab initio methods, we investigate the electric field distributions at the air-water interface to understand the origin of surface reactivity. We find that electric field alignments along free O–H bonds at the surface are ~16 MV/cm larger on average than that found for O–H bonds in the interior of the water droplet. Furthermore, electric field distributions can be an order of magnitude larger than the average due to non-linear coupling of intramolecular solvent polarization with intermolecular solvent modes which may contribute to even greater surface reactivity for weakening or breaking chemical bonds at the droplet surface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Corrosion Mitigation and Increased Discharge Capacity in Aqueous Processed Thick Cathodes using Phosphoric Acid Additives

Aqueous processed cathodes for lithium-ion batteries are favorable for both cost and environmental reasons; however, these electrodes still face significant problems with increasing areal capacities (i.e. thickness). Highly basic slurry conditions (pH in excess of 12) corrode the current collector surface and evolve hydrogen gas. Consequently, bubbling at the electrode interface causes substantial damage to the dried electrode. As the loading of these electrodes is increased, damage becomes severe and results in lack of adhesion and cohesion. Here introduction of phosphoric acid to combat the rise in pH and suppress the corrosion at the current collector surface is investigated. Phosphoric acid was added in increments of 0.5, 1.0, and 1.5 wt% and the subsequent effects on slurry rheology, particle size, adhesion, and electrochemical cycling were investigated. A technique is reported for obtaining thick (6-8 mAh/cm2) cathodes that exhibit reduced surface cracking and improved rate performance as compared to control samples.

Kukay, Alexander↗

Electric Field Effects on Water and Ion Structure and Diffusion at the Orthoclase (001)–Water Interface

Understanding the electrochemical properties of mineral–water interfaces tends to rely upon electrical double layer (EDL) models, but these models are based on the assumption that electrostatic equilibrium is constantly maintained. In reality, interfacial reactions, ion diffusion, and their electrochemical signatures are based in nonequilibrium conditions of locally or globally imbalanced electrical fields where current EDL models have limited purview. In this work, we performed molecular dynamics (MD) simulations of the orthoclase (001) surface in contact with a 1 M NaCl aqueous solution under various electric fields, to explore the interplay between EDL structure and dynamics when perturbed by electric fields of different direction and strength, by confinement, and by different distributions of structural surface charge. The simulations showed that confinement between two opposing (001) surfaces led to the development of an induced field when the applied field was perpendicular to the surfaces and, as a result, to ionic diffusion coefficients that were independent of electric field strength. In contrast, when the applied field was parallel to the surfaces, confinement resulted in ionic diffusion coefficients that were more strongly dependent on the magnitude of the electric field than in bulk water. Differences in the density and distribution of aluminol groups on the two surfaces had a significant impact on how the interfacial structure and dynamics varied in the presence of an electric field. Notably, these differences resulted in an electro-osmotic flow with opposite directions at the two surfaces under parallel applied electric field. Overall, the MD simulations highlighted the importance of considering atomic-level structure and heterogeneities when developing models of the electrochemical properties of mineral–water interfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Chasing protons in lithium-ion batteries

Parasitic reactions between delithiated cathode materials and non-aqueous electrolytes have been a major barrier that limits the upper cutoff potential of cathode materials. It is of great importance to suppress such parasitic reactions to unleash the high-energy-density potential of high voltage cathode materials. Although major effort has been made to identify the chemical composition of the cathode electrolyte interface using various cutting edge characterization tools, the chemical nature of parasitic reactions remains a puzzle. This severely hinders the rational development of stable high voltage cathode/electrolyte pairs for high-energy density lithium-ion batteries. This report highlights our latest effort in understanding the chemical/electrochemical role of the cathode electrolyte interface using protons as a chemical tracer for parasitic reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Alcove formation in dissolving cliffs driven by density inversion instability

We demonstrate conditions that give rise to cave-like features commonly found in dissolving cliffsides with a minimal two-phase physical model. Alcoves that are wider at the top and tapered at the bottom, with sharp-edged ceilings and sloping floors, are shown to develop on vertical solid surfaces dissolving in aqueous solvents. As evident from descending plumes, sufficiently large indentations evolve into alcoves as a result of the faster dissolution of the ceiling due to a solutal Rayleigh–Bénard density inversion instability. In contrast, defects of size below the boundary layer thickness set by the critical Rayleigh number smooth out, leading to stable planar interfaces. Furthermore, the ceiling recession rate and the alcove opening area evolution are shown to be given to first-order by the critical Rayleigh number. By tracking passive tracers in the fluid phase, we show that the alcoves are shaped by the detachment of the boundary layer flow and the appearance of a pinned vortex at the leading edge of the indentations. The attached boundary layer past the developing alcove is then found to lead to rounding of the other sides and the gradual sloping of the floor.

58 GEOSCIENCES↗

Understanding the electron-water interaction at the molecular level: Integrating theory and experiment in the cluster regime

In this final technical report, we summarize our major accomplishments resulting from a combined experimental-theoretical approach that exploits the unique properties of molecular clusters to elucidate how local interactions at the molecular level drive the macroscopic behavior of materials and chemical transformations in liquids. The specific targets for our efforts have need to elucidate how charged entities are accommodated by hydrogen-bonding networks and to establish how the behavior of room temperature ionic liquids can be tailored for specific chemical applications. Because of their central importance in aqueous electrolyte chemistry, we have placed particular emphasis understanding the accommodation of excess electrons and protons by water. These surprisingly complex fundamental electrical charges play a fundamental role in a wide range of chemical and biological processes, and yet even a qualitative picture of their speciation in water and at the air-water interface has proven elusive. The main experimental diagnostic in our approach is to measure and analyze vibrational spectra of temperature and composition controlled molecular aggregates that isolate and amplify the spectral markers for local interactions that are often obscured in measurement on bulk or interfacial water. Our combined experimental-theoretical program has led to a greatly enhanced understanding of the nature of excess electrons and protons in water and in the process developed new and powerful methods of chemical analysis that are currently in use across the chemical sciences.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Understanding the Mechanism of Secondary Cation Release from the (001) Surface of Li(Ni 1/3 Mn 1/3 Co 1/3 )O 2 : Insights from First-Principles

The transformations of complex metal oxides in aqueous settings must be studied to form a chemical understanding of how technologically relevant nanomaterials impact the environment upon disposal. Owing to the inherent heterogeneity and structural complexity of the ternary intercalation material Li(Ni x Mn y Co 1-x-y )O 2 (NMC), the mechanisms of chemical processes at the solid–water interfac e are challenging to model. Here, density functional theory (DFT) + solvent ion methodology is used to study the energetics of stepwise release of two surface metals following unique pathways. Further, the study spans different combinations of metal removal and also considers unique patterns of defects formed by modeling the NMC surface in supercells. The approach here also considers the equilibration of the surface with the surroundings between successive metal removals. A key finding is that a second metal removal prefers to proceed at a metal lattice site adjacent to the initial defect, and this is attributed in part to how the resulting slab with two metal vacancies maintains the most antiferromagnetic couplings between the remaining Ni/Mn.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Transition Metal Oxides as Cathodes in Li-O2 battery: A First Principles Investigation

Li-O2 batteries have traditionally used carbon based electrodes (graphite, buckypaper) as the cathode of choice due to its good electrical conductivity, stability against non-aqueous electrolytes like Dimethyl ether (DME) and ease of handling. But, the carbon cathode also leads to formation of carbonate by-products that increase overpotentials during charging leading to degradation of cathode and reduction of cyclability. In this work, we investigate some of the well-known oxides as cathodes with focus on the interface between the oxide surfaces and the discharge product: Li2O2, in the Li-O2 battery using first principles computations. Our results show that attention must be paid on choosing the appropriate surface of the oxides. We extend the analysis to suggest other possible oxide chemistries that should be investigated as cathodes in Li-O2 batteries.

Li-O2 battery↗

Differences in Mechanism and Rate of Zeolite-Catalyzed Cyclohexanol Dehydration in Apolar and Aqueous Phase

The rate of acid-base catalyzed dehydration of alcohols strongly depends on the solvent and the environment of the acid sites. In this work, we find that Brønsted acidic sites in large-pore zeolites, but not in medium-pore zeolites, catalyze cyclohexanol dehydration in decalin at significantly higher rates than hydrated hydronium ions in aqueous phase. Specifically, the difference in turnover rates between the two solvents amounts to two to three orders of magnitude on H-BEA and H-FAU, while being very modest (within a factor of 2) for H-MFI. Combining kinetic, isotopic tracer and 2H NMR measurements, it is established that cyclohexanol dehydration generally follows an E1-elimination pathway in decalin. A notable exception is the monomer dehydration route on H-MFI, which exhibits a much lower activation energy and a substantially negative activation entropy that appear to be associated with an E2-type mechanism. The C-O bond cleavage displays a dominant degree of rate control in decalin, which stands in contrast to deprotonation (C-H cleavage) being rate-limiting in aqueous-phase dehydration.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Quantitatively controlled electrophoretic deposition of nanocrystal films from non-aqueous suspensions

This study presents a novel method to correlate the mass and charge transfer kinetics during the electrophoretic deposition of nanocrystal films by using a purpose-built double quartz crystal microbalance combined with simultaneous current-measurement. Our data support a multistep process for film formation: generation of charged nanocrystal flux, charge transfer at the electrode, and polarization of neutral nanocrystals near the electrode surface. The polarized particles are then subject to dielectrophoretic forces that reduce diffusion away from the interface, generating a sufficiently high neutral particle concentration at the interface to form a film. The correlation of mass and charge transfer enables quantification of the nanocrystal charge, the fraction of charged nanocrystals, and the initial sticking coefficient of the particles. These quantities permit calculation of the film thickness, providing a theoretical basis for using concentration and voltage as process parameters to grow films of targeted thicknesses.

77 NANOSCIENCE AND NANOTECHNOLOGY↗