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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 361 records · Page 20

Brittle-to-Ductile Transitions of Polyelectrolyte Complexes: Humidity, Temperature, and Salt

Polyelectrolyte complexation is an entropically driven, associative phase separation that results in a polymer-rich polyelectrolyte complex (PEC) and a polymer-poor supernatant. PECs show promise as a new class of sustainable materials since they can be processed using aqueous solutions rather than organic solvents. Previous reports have looked at the mechanical properties and glass transitions of PECs as a function of temperature, relative humidity (rH), and salt concentration (CS), but establishing a universal understanding of how these parameters affect PEC mechanics has yet to be achieved. We examined the effects of temperature, rH, and CS on the mechanical properties of PECs formed from poly(methacrylic acid) and poly(trimethyl aminoethyl methacrylate) with a goal of establishing design rules for their mechanical response. Relative humidity was shown to have the most dramatic effect on the mechanical properties, with temperature and salt concentration having far less of an impact. Furthermore, we observed that the glass transition of PECs is tied to both temperature and relative humidity, creating a glass transition rH g /T g line that can be modulated by added salt. Finally, we looked at the thermodynamics behind the glass transition of PECs, which yielded similar energies as the condensation of water. Here, we propose the use of water and/or salt as a low energy and efficient method of processing PECs for various applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Tunable Nanostructures from Inverse Surfactants

Hierarchical materials in the natural world are often made through the self-assembly of amphiphilic molecules. Achieving similar structural complexity in synthetic materials requires understanding how various molecular parameters affect assembly behavior. In recent years, inverse surfactants─molecules with hydrophobic head groups and hydrophilic macromolecular tails─have been shown to self-assemble into supramolecular assemblies in aqueous solutions that show promise for a number of applications, including drug delivery. Here, we build an understanding of the morphological phase diagram of inverse surfactants using insights from scattering experiments, computer simulations, and statistical mechanics. The scattering and simulation results reveal that changing the headgroup size is an important molecular knob in controlling morphological transitions. The molecular size ratio of the hydrophobic group to the hydrophilic group emerges as a crucial dimensionless quantity in our theory and plays a determining role in setting the micelle structure and the transition from mesoscale to macroscale aggregates. Our minimal theory is able to qualitatively explain the key features of the morphological phase diagram, including the prevalence of fiber-like structures in comparison to spherical and planar micelles. Together, these findings provide a more complete picture of the molecular dependencies of assemblies of inverse surfactants, which we hope may aid in the de novo design of supramolecular structures.

Christakopoulos, Panagiotis [ORNL] (ORCID:00090004↗

Surfactant Effects on Carbon Black Slurries for Aqueous Flow-Electrode Applications

Aqueous carbon black (CB) slurries are promising for flow-electrode applications due to their low cost and high electrical conductivity. Here, in this study, we investigate the impact of introducing a nonionic surfactant (Tween 20) on the rheological and electrical properties of 5 wt % Vulcan XC72R CB slurries in a 50 mM NaCl aqueous solution. We observe a Tween 20 critical concentration around 1.2 wt % that triggers an abrupt transition from a conductive gel to a high-resistance Newtonian fluid. This sudden network collapse coincides with a 250-fold reduction in settled mass, a 1–2 order of magnitude drop in viscosity, and a nearly 100-fold decrease in slurry conductivity. Centrifuged pellet conductivity measurements support the conclusion that this performance loss is largely due to the destruction of the gel network, rather than increased particle-to-particle resistance. SEM imaging suggests that the network is built from large 10 to 50 μm agglomerates that are fully dissolved above the critical surfactant concentration. We found that subcritical surfactant addition improved slurry shelf stability over 90 days, but that electrochemical cell testing revealed progressive performance degradation during operation. These results highlight the need for strategies that maximize long-term electrical conductivity without compromising viscosity, sedimentation stability, or resistance to accumulation on internal surfaces.

Materials science↗

Dithieno[3,2-c:3′,2′‑ h ][2,6]naphthyridine-4,9(5H,10H)-dione-Based Conjugated Polymers for High Stable n‑Type Organic Electrochemical Transistors

Amide/imide-based conjugated polymers have been utilized as n-type OECT materials and have demonstrated promising device performance. However, their performance remains insufficient in terms of both efficiency and stability, which limits their practical applications. The development of conjugated polymers based on amide and imide groups represents a promising approach to address this issue. Here, in this study, we introduced dithieno­[3,2-c:3′,2′-h]­[2,6]­naphthyridine-4,9­(5H,10H)-dione (TVTDA) into the design of the OECT materials for the first time. By copolymerizing it with (E)-2,2′-(ethene-1,2-diyl)­bis­(thiophene-3-carbonitrile), we prepared two polymers, TVTDA-2CNTVT-ST and TVTDA-2CNTVT-BR, which contain linear or branched ethylene glycol side chains, respectively. OECT devices based on these polymers demonstrate n-type charge transport characteristics, achieving promising μC* values of 7.17 and 26.5 F cm –1 V –1 s –1 for TVTDA-2CNTVT-ST and TVTDA-2CNTVT-BR, respectively. The higher electron mobility and μC* of TVTDA-2CNTVT-BR can be attributed to its mixed edge-on and face-on stacking mode, larger crystalline coherence length, and larger domain size in the thin film. To our delight, the OECT devices based on both polymers exhibit good operational stability after operating in an aqueous solution for 2000 s, with current retention rates exceeding 93%, representing the high level among the OECT devices based on amide/imide-conjugated polymers. Our study demonstrates that the TVTDA unit holds great potential for constructing high-performance n-type OECT materials.

36 MATERIALS SCIENCE↗

Dual-Wavelength Simultaneous Patterning of Degradable Thermoset Supports for One-Pot Embedded 3D Printing

Vat photopolymerization (VP) techniques have enabled the fabrication of complex geometries while balancing high precision and fast processing times. 3D printed objects are traditionally built layer-by-layer with newly cured layers being structurally supported by previous ones. Fabricating unsupported features such as overhangs and arches risks misalignment and sagging, limiting the range of accessible designs. To overcome this issue, support structures are fabricated along with the primary object as temporary scaffolds that provide stability and conserve print fidelity. For VP specifically, patterning dissolvable sacrificial supports is attractive to avoid manual removal after printing. In this study, we demonstrate a base-degradable thermoset to pattern print supports in a one-pot formulation along with the primary structural material. Efficient printing is enabled using a dual-wavelength negative imaging (DWNI) DLP printer that patterns the degradable thermoset with visible light and the permanent network with UV light, which are simultaneously projected using a single digital micromirror device (DMD). Printed objects undergo thermal postprocessing to enhance the final conversion of the primary material, after which thermoset supports are degraded in a basic, aqueous solution. This approach provides a robust method for the dual-wavelength patterning of sacrificial thermoset supports, broadening the range of accessible 3D printable materials and geometries.

3D printing↗

Construction of MoS 2 /MoO 3 Heterostructure with Ultrafast-Charged and Superior Low-Temperature Sodium Storage Properties

The electrochemical reaction kinetics of sodium-ion batteries (SIBs) become sluggish at low temperatures, resulting in significant reductions in energy density and power density. Rational design of anode materials with excellent low-temperature performance is of great significance for promoting the application of SIBs under extreme conditions. Here, in this study, the spontaneous hydrolysis and oxidation reactions of MoS 2 in aqueous solution are used to successfully construct the MoS 2 /MoO 3 heterostructure. The formation of built-in electric fields at the MoS 2 /MoO 3 heterointerfaces improves the electrochemical reaction kinetics, thereby enhancing the rate performance. In addition, the dual-phase material can effectively buffer the volume strain during the cycle process, thereby improving the cycle stability. Thus, the MoS 2 /MoO 3 displays ultrafast charging properties at room temperature (up to 244.6 mAh g –1 at 40 A g –1 , discharge/charge in 22 s). Even at −40 °C, it also exhibits a high capacity of 303.7 mAh g –1 and superior cycling performance (capacity retention rate up to 92.9% after 900 cycles at 2 A g –1 ).

MoS2↗

Spinel-Structured High Entropy Oxides: Low Temperature Synthesis, Characterization, and Potential Applications

High entropy oxides (HEOs) have recently attracted increasing attention due to their remarkable properties and relatively low cost. Herein we report a simple, highly scalable, and low temperature method for synthesizing spinel (FeNiCoCuZn) 3 O 4 (HEO). We heated an aqueous solution containing divalent cations in high alkali environments to temperatures of 25 - 95 °C for 24 h under atmospheric pressure. The HEO, synthesized at 95 °C for 24 h in 1 M KOH, was paramagnetic at room temperature, with a magnetic mass susceptibility of χ = (7.5 ± 0.2) × 10 –7 m 3 ·kg –1 . It demonstrated stable electrochemical lithium storage performance, with a gravimetric capacity of ∼300 mAh·g –1 at 100 mA·g –1 . It was also active in the electrocatalytic oxygen evolution reaction with an overpotential of 460 mV in alkaline media. The band gap energies were in the range of 2.4 eV. Our advancement in the synthesis and processing of transition metal-based HEOs will undoubtedly render them a viable solution for next generation materials for energy production and storage.

diffraction↗

Techno-Economic and Life Cycle Assessment of Chemical Recycling and Upcycling of Mixed Plastics Waste Containing Poly-vinyl-chloride

Developing technologies that completely remove chlorine from plastic waste can allow its chemical recycling and upcycling with catalytic methods. Here, this study compares eight processes involving different dechlorination methods (absorption columns, adsorption in beds of zeolites, catalytic dechlorination, and dissolution in ionic liquids) and chemical conversion technologies (incineration, pyrolysis, hydrogenolysis) to upgrade mixed plastics waste to various products (e.g., electricity, fuels, virgin polymers, and lubricant oil). The analysis determines that the absorption of chlorine in columns with basic aqueous solutions is limited to plastics waste with PVC concentrations below 0.1%. Dissolution in ionic liquids is not cost-competitive. On the contrary, two-step processes with catalytic dechlorination followed by thermochemical catalytic depolymerization, either pyrolysis or hydrogenolysis, significantly improve process economics and emissions. The most economically viable alternative is hydrogenolysis for producing lubricants, while the technology with the lowest global warming potential is chemical recycling via catalytic pyrolysis.

circular economy↗

Hydrogen Generation and Serpentinization of Olivine Under Flow Conditions

Serpentinization of olivine is often studied in the laboratory under batch conditions. Olivine conversion in situ with enhanced natural hydrogen production will likely be implemented via injection of aqueous solutions. Hence, transport is relevant to the extent of olivine reaction and, potentially, the morphology of precipitates formed. To test conditions for optimal H 2 generation and outcomes, serpentinization was induced by injecting pH = 12.5 brine at 0.015 cm 3 /min (0.5 pore volumes per day) into an olivine sand pack (250 to <355 μm grain size) at 245°C generating, at minimum 76 and 89 mol% H 2 at 35 and 57 d, respectively. Grain-coating serpentine with radiating needles cemented the reacted sand grains. Importantly, pore space was maintained between the dissolving grains and the serpentine precipitates. Hence, reactivity continued as a result of fluid access to mineral surfaces, the large grain size, and the continuous injection of undersaturated alkaline fluids.

08 HYDROGEN↗

Solar-driven selective conversion of millimolar dissolved carbon to fuels with molecular flux generation

Abstract The direct utilization of dissolved inorganic carbon in seawater for CO 2 conversion promises chemical production on-demand and with zero carbon footprint. Photoelectrochemical (PEC) CO 2 reduction (CO 2 R) devices promise the sustainable conversion of dissolved carbon in seawater to carbon products using sunlight as the only energy input. However, the diffusion-dominant transport mechanism and the near-zero concentration of CO 2 (aq) (CO 2 dissolved in aqueous solution) in static seawater has made it extremely challenging to achieve high solar-to-fuel (STF) efficiency and high carbon-product selectivity. Here, where CO 2 (aq) as a reactant generated in situ by acidification of HCO 3 - flows continuously from BiVO 4 photoanodes to Si photocathodes, enabling a single-step conversion of dissolved carbon into products. Our PEC device significantly increases the CO selectivity from 3% to 21%, which approaches the 30% theoretical limit according to multi-physics modeling. Meanwhile, the Si/BiVO 4 PEC CO 2 R device achieved a STF efficiency of 0.71%. Such flow engineering achieves flow-dependent selectivity, rate, and stability in simulated seawater, thus promising practical solar fuel production at scale.

Liu, Bin↗

UV-Vis spectrophotometric determination of rare earth elements (REE) speciation at near-neutral to alkaline pH. Part I: m-cresol purple properties from 25-75 °C and Er hydrolysis

The speciation and mobility of rare earth elements (REE) strongly depends on pH which controls the formation of charged aqueous hydroxyl species. The latter potentially play an important role in controlling heavy REE adsorption on clay minerals in near-neutral to alkaline waters such as in regolith-hosted REE mineral deposits. However, accurate REE hydrolysis constants are needed for developing geochemical models that can predict the role of these charged species in natural systems. Here, we develop a robust experimental UV-Vis spectrophotometric method using m-cresol purple to determine in situ pH from 25 to 75 °C. This method is used to derive the average ligand number and hydrolysis constants of erbium (Er) at 25 °C in aqueous solutions with low ionic strength (≤ 0.001 mol/L) at pH from ~7 to 9.5 and in the presence of Er concentrations from 0 to 0.057 mM. The average ligand number ranges between 1 and 3 indicating that Er(OH) 2+ , Er(OH) 2 + and Er(OH) 3 0 control speciation in the experiments. The logarithm of the Er hydrolysis constants (log*β n ° , n= 1 to 3) derived at infinite dilution for the reaction Er 3+ + nH 2 O = Er(OH) n 3-n + nH + are: *β 1 ° = –7.22 ± 0.10, *β 2 ° = –14.52 ± 0.08, *β 3 ° = –23.24 ± 0.04. Implementation of these experimental data into a geochemical model indicates that the Er(OH) 2 + and Er(OH) 3 0 species are both stable in a much wider pH range than previously predicted. Consequently, the positively charged REE hydroxyl complexes can potentially control the fractionation of light vs. heavy REE via adsorption as observed in the formation of certain regolith-hosted REE deposits.

58 GEOSCIENCES↗

Surfactant-like peptide gels are based on cross-β amyloid fibrils

Surfactant-like peptides, in which hydrophilic and hydrophobic residues are encoded within different domains in the peptide sequence, undergo facile self-assembly in aqueous solution to form supramolecular hydrogels. These peptides have been explored extensively as substrates for the creation of functional materials since a wide variety of amphipathic sequences can be prepared from commonly available amino acid precursors. The self-assembly behavior of surfactant-like peptides has been compared to that observed for small molecule amphiphiles in which nanoscale phase separation of the hydrophobic domains drives the self-assembly of supramolecular structures. Here, we investigate the relationship between sequence and supramolecular structure for a pair of bola-amphiphilic peptides, Ac-KLIIIK-NH 2 (L2) and Ac-KIIILK-NH 2 (L5). Despite similar length, composition, and polar sequence pattern, L2 and L5 form morphologically distinct assemblies, nanosheets and nanotubes, respectively. Cryo-EM helical reconstruction was employed to determine the structure of the L5 nanotube at near-atomic resolution. Rather than displaying self-assembly behavior analogous to conventional amphiphiles, the packing arrangement of peptides in the L5 nanotube displayed steric zipper interfaces that resembled those observed in the structures of β-amyloid fibrils. Like amyloids, the supramolecular structures of the L2 and L5 assemblies were sensitive to conservative amino acid substitutions within an otherwise identical amphipathic sequence pattern. This study highlights the need to better understand the relationship between sequence and supramolecular structure to facilitate the development of functional peptide-based materials for biomaterials applications.

Das, Abhinaba [Emory University, Atlanta, GA (Unit↗

From small changes to big gains: pyridinium-based tetralactam macrocycle for enhanced sugar recognition in water

The complex distribution of functional groups in carbohydrates, coupled with their strong solvation in water, makes them challenging targets for synthetic receptors. Despite extensive research into various molecular frameworks, most synthetic carbohydrate receptors have exhibited low affinities, and their interactions with sugars in aqueous environments remain poorly understood. In this work, we present a simple pyridinium-based hydrogen-bonding receptor derived from a subtle structural modification of a well-known tetralactam macrocycle. This small structural change resulted in a dramatic enhancement of glucose binding affinity, increasing from 56 M −1 to 3001 M −1 . Remarkably, the performance of our synthetic lectin surpasses that of the natural lectin, concanavalin A, by over fivefold. X-ray crystallography of the macrocycle–glucose complex reveals a distinctive hydrogen bonding pattern, which allows for a larger surface overlap between the receptor and glucose, contributing to the enhanced affinity. Furthermore, this receptor possesses allosteric binding sites, which involve chloride binding and trigger receptor aggregation. This unique allosteric process reveals the critical role of structural flexibility in this hydrogen-bonding receptor for the effective recognition of sugars. We also demonstrate the potential of this synthetic lectin as a highly sensitive glucose sensor in aqueous solutions.

Zhai, Canjia↗

Barium ion sensing with IPG K + molecular probes

Fluorophores covalently bound to azacrown ether ionophores can be assembled into sensitive turn-on chemosensors. The size specificity and electron-rich nature of the ionophore's binding domain contribute to both selectivity and strong turn-on fluorescence sensing by various mechanisms when properly constructed. Aza-18-crown-6 ethers are quite selective for binding to K + and Ba 2+ , yet the more electron-withdrawing dicationic nature of barium imposes a larger electronic effect on turn-on fluorescent sensors. Barium chemosensors can be important for measuring soluble Ba 2+ in drinking water and have gained recent attention for their potential to enhance the detection of rare events in xenon decay. Here we quantify the capability of three chemosensors, marketed for biologically useful K + sensing, as effective probes for Ba 2+ ions. Here, we present measurements from bulk spectrofluorometry to characterize the system in aqueous solutions and demonstrate the usefulness of these species for low-background single-ion fluorescence microscopy, revealing new candidates for Ba 2+ sensing.

Miller, R. L. [Department of Chemistry and Biochem↗

Systematic improvement of redox potential calculation of Fe(III)/Fe(II) complexes using a three-layer micro-solvation model

Electrochemical transformations of metal ions in aqueous media are challenging to model accurately due to the dynamic solvation structure surrounding ions at different charge states. Predictive modeling at the atomistic scale is essential for understanding these solvation architectures but is often computationally prohibitive. In this contribution, we present a simple, fast, and accurate three-layer micro-solvation model to evaluate the redox potential of metal ions in aqueous solutions. Our model, developed and validated for Fe 3+ /Fe 2+ redox potentials, combines the DFT-based geometry optimizations of the octahedral Fe complex with two layers of explicit water molecules to capture solute–solvent interactions and an implicit solvation model to account for bulk solvent effects. This approach yields accurate predictions for Fe 3+ /Fe 2+ redox potentials in water, achieving errors of 0.02 V with ωB97X-V, 0.01 V with ωB97X-D3, 0.04 V with ωB97M-V, and 0.02 V with B3LYP-D3 functionals. We further demonstrate the generality of our model by applying it to additional metal complexes, including the challenging Fe(CN) 6 3−/4− system, where our model successfully achieves close agreement with experimental values, with an error of 0.07 V and an average error of 0.21 V for all five systems. In summary, the presented simple solvation model has broad applicability and potential for enhancing computational efficiency in redox potential predictions across various chemical and industrial processes of metal ions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The inorganic chemist's guide to actinide radiation chemistry: a review

This review aims to provide an overview of the current state of radiation chemistry with respect to the actinide elements, thorium through californium. Despite the inherent radioactivity of the actinides, only a few studies explore the effects of ionizing radiation on their redox chemistry and surrounding environment. This fundamental knowledge gap, coupled with the current renaissance in actinide-based technologies such as nuclear power, space exploration, and medicine, underscores the importance of research in this interdisciplinary area. This review will focus on the interactions between reactive species formed by radiolysis with actinides and their complexes, offering an inorganic chemist's perspective on research in radiation chemistry. In addition, a thorough discussion of our current understanding of radiation-induced changes in actinide speciation in both aqueous solution and the solid-state will be provided, focusing on changes in oxidation state distribution, complexation, and secondary coordination effects within inorganic materials. Finally, this review will discuss challenges and opportunities for inorganic chemists to explore this unique intersection of fields.

Actinides↗

Editors’ Choice—Molten Salt Electrolysis in Chloride Melts for Energy-Efficient Iron Metal Production

This study explores chloride molten salt electrolysis (CMSE) as a promising route for energy-efficient iron metal (Fe) production. Moderate temperature (500 °C) LiCl-KCl molten salts offer excellent thermodynamic stability, high ionic conductivity and diffusivity, and high solubility for FeCl 3 , thereby enabling efficient Fe metal extraction at high electrowinning rates. Here, we demonstrate the two essential steps for converting taconite ore into Fe metal. First, Fe 2 O 3 from taconite pellets was selectively leached in HCl yielding a high-purity FeCl 3 aqueous solution, while the gangue components settled at the bottom. Then, anhydrous FeCl 3 was electrolyzed in a LiCl-KCl eutectic molten salt at 500 °C at high current density (1 A cm −2 ) and at high Coulombic efficiency (>85%). Analysis of the electrowon Fe deposits revealed dendritic structures with purity of >99 wt%, which could be further improved to nearly 100 wt% through arc re-melting. CMSE offers low specific energy consumption (3.7 kWhr kg −1 ), competitive with H 2 -DRI and other electrolytic approaches being pursued globally. Our findings underscore the potential of CMSE as an energy-efficient route for electrosynthesis of Fe metal.

36 MATERIALS SCIENCE↗