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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 271 records · Page 15

Probing time-resolved plasma-driven solution electrochemistry in a falling liquid film plasma reactor: Identification of HO$^−_2$ as a plasma-derived reducing agent

Many applications involving plasma–liquid interactions depend on the reactive processes occurring at the plasma–liquid interface. In this article, we report on a falling liquid film plasma reactor allowing for in situ optical absorption measurements of the time-dependence of the ferricyanide/ferrocyanide redox reactivity, complemented with ex situ measurement of the decomposition of formate. We found excellent agreement between the measured decomposition percentages and the diffusion-limited decomposition of formate by interfacial plasma-enabled reactions, except at high pH in thin liquid films, indicating the involvement of previously unexplored plasma-induced liquid phase chemistry enabled by long-lived reactive species. We also determined that high pH facilitates a reduction-favoring environment in ferricyanide/ferrocyanide redox solutions. In situ conversion measurements of a 1:1 ferricyanide/ferrocyanide redox mixture exceed the measured ex situ conversion and show that conversion of a 1:1 ferricyanide/ferrocyanide mixture is strongly dependent on film thickness. We identified three dominant processes: reduction faster than ms time scales for film thicknesses >100 µm, •OH-driven oxidation on time scales of <10 ms, and reduction on 15 ms time scales for film thickness <100 µm. We attribute the slow reduction and larger formate decomposition at high pH to HO$^−_2$ formed from plasma-produced H 2 O 2 enabled by the high pH at the plasma–liquid interface as confirmed experimentally and by computed reaction rates of HO$^−_2$ with ferricyanide. Overall, this work demonstrates the utility of liquid film reactors in enabling the discovery of new plasma-interfacial chemistry and the utility of atmospheric plasmas for electrodeless electrochemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Analysis of liquid metal embrittlement from a bond energy viewpoint

Absorption induced embrittlement of solid metals by certain liquid metals is analyzed through an Engel-Brewer calculation of the solid-liquid interaction energy, and of the effect of the latter in reducing fracture surface energy. The reduction in fracture surface energy is estimated by comparison of the electronic contribution to the solid-liquid interaction energy with solid-solid bond energy for some 40 liquid-solid couples. Regular solution theory is used to estimate mutual solubility as the relative difference in parameter values. Embrittlement can be predicted by using reduction in fracture surface energy and solubility parameter difference as critical variables. The effect of solute additions to the liquid on the degree of embrittlement is interpreted via the same two variables; the principal effect of solutes is to modify solubility relationships at the solid-liquid interface.

Kelley, M. J.↗

Developments in REDES: The rocket engine design expert system

The Rocket Engine Design Expert System (REDES) is being developed at the NASA-Lewis to collect, automate, and perpetuate the existing expertise of performing a comprehensive rocket engine analysis and design. Currently, REDES uses the rigorous JANNAF methodology to analyze the performance of the thrust chamber and perform computational studies of liquid rocket engine problems. The following computer codes were included in REDES: a gas properties program named GASP, a nozzle design program named RAO, a regenerative cooling channel performance evaluation code named RTE, and the JANNAF standard liquid rocket engine performance prediction code TDK (including performance evaluation modules ODE, ODK, TDE, TDK, and BLM). Computational analyses are being conducted by REDES to provide solutions to liquid rocket engine thrust chamber problems. REDES is built in the Knowledge Engineering Environment (KEE) expert system shell and runs on a Sun 4/110 computer.

Davidian, Kenneth O.↗

Developments in REDES: The Rocket Engine Design Expert System

The Rocket Engine Design Expert System (REDES) was developed at NASA-Lewis to collect, automate, and perpetuate the existing expertise of performing a comprehensive rocket engine analysis and design. Currently, REDES uses the rigorous JANNAF methodology to analyze the performance of the thrust chamber and perform computational studies of liquid rocket engine problems. The following computer codes were included in REDES: a gas properties program named GASP; a nozzle design program named RAO; a regenerative cooling channel performance evaluation code named RTE; and the JANNAF standard liquid rocket engine performance prediction code TDK (including performance evaluation modules ODE, ODK, TDE, TDK, and BLM). Computational analyses are being conducted by REDES to provide solutions to liquid rocket engine thrust chamber problems. REDES was built in the Knowledge Engineering Environment (KEE) expert system shell and runs on a Sun 4/110 computer.

Davidian, Kenneth O.↗

Laser-induced chemical liquid phase deposition of copper from aqueous solutions without reducing agents

Laser-induced chemical liquid phase deposition of copper without a traditional reducing agent has been used for the first time to obtain conductive patterns on a dielectric surface having a reducing ability. It is shown that phenol-formaldehyde binder of the dielectric (glass fibre) can successfully play the role of a reducing agent in this process. The resulting copper sediments have low electrical resistance and good topology. (interaction of laser radiation with matter. laser plasmas)

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

A fast Huygens sweeping method for capturing paraxial multi-color optical self-focusing in nematic liquid crystals

We propose a numerically efficient algorithm for simulating the multi-color optical self-focusing phenomena in nematic liquid crystals. The propagation of the nematicon is modeled by a parabolic wave equation coupled with a nonlinear elliptic partial differential equation governing the angle between the crystal and the direction of propagation. Numerically, the paraxial parabolic wave equation is solved by a fast Huygens sweeping method, while the nonlinear elliptic PDE is handled by the alternating direction explicit (ADE) method. The overall algorithm is shown to be numerically efficient for computing high frequency beam propagations. - Highlights: • A simple strategy can already improve the fast Huygens sweeping method for high frequency asymptotic solutions. • The Alternating Direction Explicit method can significant improve the computational efficiency. • Numerical solutions match the Fredericks transition.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Ab initio simulations of liquid electrolytes for energy conversion and storage

Understanding physicochemical properties of liquid electrolytes is essential for predicting and optimizing device performance for a wide variety of emerging energy technologies, including photoelectrochemical water splitting, supercapacitors, and batteries. We review recent progress and open challenges in predicting structural, dynamical, and electronic properties of the liquids using first-principles approaches. We briefly summarize the basic concepts of first-principles molecular dynamics (FPMD), and we discuss how FPMD methods have enriched our understanding of a number of liquids, including aqueous solutions, organic electrolytes and ionic liquids. We also discuss technical challenges in extending FPMD simulations to the study of liquid electrolytes in more complex environments, including the interface between electrolytes and electrodes, which is a key component in many energy storage and conversion systems.

25 ENERGY STORAGE↗

Draw solutions and methods of treating an aqueous liquid

A method of treating an aqueous liquid. The method comprises providing an aqueous feed liquid comprising water and at least one solute to a first side of a membrane. A draw solution comprising water and a draw solute comprising at least one of a phosphazene compound and a triazine compound is provided to a second side of the membrane. At least a portion of the water of the aqueous feed liquid is osmosed across the membrane and into the draw solution to form a diluted draw solution comprising water and the draw solute. The water of the diluted draw solution is separated from the draw solute of the diluted draw solution to form a purified water product. Draw solutes comprising phosphazene compounds and draw solutes comprising triazine compounds are also disclosed, as are methods of forming the draw solutes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Liquid crystals of neat boron nitride nanotubes and their assembly into ordered macroscopic materials

Boron nitride nanotubes (BNNTs) have attracted attention for their predicted extraordinary properties; yet, challenges in synthesis and processing have stifled progress on macroscopic materials. Recent advances have led to the production of highly pure BNNTs. Here we report that neat BNNTs dissolve in chlorosulfonic acid (CSA) and form birefringent liquid crystal domains at concentrations above 170 ppmw. These tactoidal domains merge into millimeter- sized regions upon light sonication in capillaries. Cryogenic electron microscopy directly shows nematic alignment of BNNTs in solution. BNNT liquid crystals can be processed into aligned films and extruded into neat BNNT fibers. This study of nematic liquid crystals of BNNTs demonstrates their ability to form macroscopic materials to be used in high- performance applications.

Cedric J. Simonsen Ginestra↗

Coordination Chemistry of Solvated Metal Ions in Soft Donor Solvents

The structures of hexaammine solvated indium(III) and thallium(III) ions in liquid ammonia solution are determined by EXAFS. Both complexes have regular octahedral coordination geometry with mean In-N and Tl-N bond distances of 2.23(1) and 2.29(2) Å, respectively. Ammine solvated thallium(III) in liquid ammonia is characterized with 205Tl NMR measurements. Solvents such as liquid ammonia, N,N-dimethylthioformamide (DMTF), trialkyl and triphenyl phosphite and phosphine are strong electron pair donors and thereby able to form bonds with a large covalent contribution with strong electron pair acceptors. A survey of reported structures of ammine, DMTF, trialkyl and triphenyl phosphite and phosphine solvated metal ions in the solid state and solution is presented. The M-N and M-S bond distances in ammine and DMTF solvated metal ions are compared with the M-O bond distance in the corresponding metal ion hydrates, expected to form mainly electrostatic interactions with metal ions. The d10 metal ions have high ability to form bonds with a high degree of covalency with increasing ability down the group and with decreasing charge of the metal ion. The difference in M-N and M-O bond distances between ammine solvated and hydrated metal ions with the same coordination geometry decreases significantly with the increasing ability of the metal ion to form bonds with a large covalent contribution. This difference correlates well with the covalent bonding index, γM2*r.

Biochemistry & Molecular Biology↗

Crystalline, liquid crystalline, and isotropic phases of sodium deoxycholate in water

Sodium deoxycholate (NaDC) is an important example of bile salts, representing systems with complex phase behavior involving both crystalline and mesophase structures. In this study, properties of NaDC-water mixtures were evaluated as a function of composition and temperature via X-ray diffraction with synchrotron (sXRD) and laboratory radiation sources, water sorption, polarized light, hot-stage microscopy, and freezing-point osmometry. Several phases were detected depending on the composition and temperature, including isotropic solution phase, liquid crystalline (LC) phase, crystalline hydrate, and ice. The LC phase was identified as hexagonal structure by sXRD, with up to 14 high-order reflections detected. The crystalline phase was found to be nonstoichiometric hydrate, based on XRD and water sorption data. The phase diagram of NaDC-water system has been refined based on both results of this study and other reports in literature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

MOBI: Microgravity Observations of Bubble Interactions

One of the greatest uncertainties affecting the design of multiphase flow technologies for space exploration is the spatial distribution of phases that will arise in microgravity or reduced gravity. On Earth, buoyancy-driven motion predominates whereas the shearing of the bubble suspension controls its behavior in microgravity. We are conducting a series of ground-based experiments and a flight experiment spanning the full range of ratios of buoyancy to shear. These include: (1) bubbles rising in a quiescent liquid in a vertical channel; (2) weak shear flow induced by slightly inclining the channel; (3) moderate shear flow in a terrestrial vertical pipe flow; and (4) shearing of a bubble suspension in a cylindrical Couette cell in microgravity. We consider nearly monodisperse suspensions of 1 to 1.8 mm diameter bubbles in aqueous electrolyte solutions. The liquid velocity disturbance produced by bubbles in this size range can often be described using an inviscid analysis. Electrolytic solutions lead to hydrophilic repulsion forces that stabilize the bubble suspension without causing Marangoni stresses. We will discuss the mechanisms that control the flow behavior and phase distribution in the ground-based experiments and speculate on the factors that may influence the suspension flow and bubble volume fraction distribution in the flight experiment.

Koch, Donald L.↗

Liquid crystals of neat boron nitride nanotubes and their assembly into ordered macroscopic materials

Abstract Boron nitride nanotubes (BNNTs) have attracted attention for their predicted extraordinary properties; yet, challenges in synthesis and processing have stifled progress on macroscopic materials. Recent advances have led to the production of highly pure BNNTs. Here we report that neat BNNTs dissolve in chlorosulfonic acid (CSA) and form birefringent liquid crystal domains at concentrations above 170 ppmw. These tactoidal domains merge into millimeter-sized regions upon light sonication in capillaries. Cryogenic electron microscopy directly shows nematic alignment of BNNTs in solution. BNNT liquid crystals can be processed into aligned films and extruded into neat BNNT fibers. This study of nematic liquid crystals of BNNTs demonstrates their ability to form macroscopic materials to be used in high-performance applications.

36 MATERIALS SCIENCE↗

Structural and phase transition changes of sodium dodecyl sulfate micellar solution in alcohols probed by small-angle neutron scattering (SANS)

Small-angle neutron scattering (SANS) measurements on 0.3M sodium dodecyl sulfate (SDS) micellar solutions have been performed in the presence of n-alcohols, from ethanol to decanol at different alcohol concentrations, 2–10 wt%. The ellipsoid micellar structure which occurred in the 0.3M SDS in aqueous solution with the size range of 30–50 Å has different behavior at various hydrocarbon chain length and concentration of alcohols. At low concentration and short chain-length of alcohols, such as ethanol, propanol, and butanol, the size of micelles reduced and had a spherical-like structure. The opposite effect occurred as medium to long chain alcohols, such as hexanol, octanol and decanol was added into the 0.3M SDS micellar solutions. The micelles structure changed to be more elongated in major axis and then crossed the critical phase transition from micellar solution into liquid crystal phase as lamellar structure emerged by further addition of alcohols. The inter-lamellar distances were also depending on the hydrocarbon chain length and concentration of alcohols. In the meantime, the persistent micellar structures occurred in addition of medium chain of n-alcohol, pentanol at all concentrations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Application of Raman Spectroscopy to Determine Uranium Content in ADUN Solution

The work presented in this report is part of the ongoing efforts to address the nuclear material control and accounting needs for advanced reactor fuel fabrication facilities. This work was supported by the Materials Protection, Accounting, and Control Technologies (MPACT) program under the US Department of Energy Office of Nuclear Energy‘s Nuclear Fuel Cycle and Supply Chain program. The activities and engagements under the MPACT program are designed to support a robust US civilian nuclear energy enterprise. In the work described in this report, we supported MPACT objectives by developing measurement techniques that could be used for material accounting and process monitoring and by working with industry partners to identify existing gaps and areas for improvement. Oak Ridge National Laboratory has been working with commercial tristructural isotropic (TRISO) fuel fabricators such as Standard Nuclear to develop technology for rapid and cost-effective uranium content assessment. This work has focused on demonstrating advanced measurement techniques (e.g., Raman spectroscopy) that can be used for rapid, reliable, and cost-effective routine measurements of uranium content in feed solutions and liquid waste streams as well as for monitoring in-line process measurements and product streams. Specifically, this report explores techniques for accurately determining uranium content in acid-deficient uranyl nitrate (ADUN) solutions and detecting low uranium concentrations in ammonia solutions. Developing such measurement techniques will benefit TRISO fuel fabrication facilities, facilities involved in other parts of the fuel cycle that require online monitoring of aqueous solutions, and potentially molten salt fuel reactors. This work supports developing Raman spectroscopy procedures to determine uranium concentrations in ADUN solutions, which are used as feedstock in the sol–gel process for creating TRISO fuel. Some additional benefits of using Raman spectroscopy for uranium quantification in fabrication facilities include enabling online monitoring of the chemical process, which would provide near real-time feedback; eliminating the need for sample transfers, preparation, or dilution; providing nondestructive measurements; and user friendliness. In this fiscal year, FY25, we determined the identity of the unknown Raman band at approximately 853 cm−1 that was discovered in ADUN Raman spectra in FY24, created calibration curves and determined uranium concentrations of two ADUN solutions, and compared the Raman results to results obtained from inductively coupled plasma mass spectrometry and Davies–Gray titration. Furthermore, we have identified focus areas for experimentation in future fiscal years. A key result is that the accuracy of using Raman can provide accuracy comparable to destructive analysist techniques, With a well-developed calibration curve, using standards and a large number of samples (more than five samples), uncertainty on the order of 1%–3% is achievable. Given that the uncertainties achieved by Raman spectroscopy were on the order of the uncertainties achieved using ICP-MS, we conclude that with a well-developed procedure Raman spectroscopy can be used to determine uranium concentrations in ADUN solutions for NMC&A applications. The benefits of such an approach are that the time and effort will be less than that of comparable destructive analysis techniques, with approximately the same level of technical expertise. This will be attractive to operators of fuel fabrication facilities as it will lower costs and improve efficiencies.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Solution-Based Synthesis of Crystalline Silicon from Liquid Silane through Laser and Chemical Annealing

We report a solution process for the synthesis of crystalline silicon from the liquid silane precursor cyclohexasilane (Si 6 H 12 ). Polysilane films were crystallized through thermal and laser annealing, with plasma hydrogenation at atmospheric pressure generating further structural changes in the films. The evolution from amorphous to microcrystalline is characterized using scanning electron microscopy (SEM), atomic force microscopy (AFM), Raman spectroscopy and impedance spectroscopy. A four-decade enhancement in the electrical conductivity is attributed to a disorder-order transition in a bonded Si network. Lastly, our results demonstrate a potentially attractive approach that employs a solution process coupled with ambient post-processing to produce crystalline silicon thin films.

36 MATERIALS SCIENCE↗

Nanoscale Structure and Dynamics in Geochemical Systems

Neutron scattering is a powerful tool to elucidate the structure and dynamics of systems that are important to geochemists, including ion association in complex aqueous solutions, solvent-exchange reactions at mineral–water interfaces, and reaction and transport of fluids in nanoporous materials. This article focusses on three techniques: neutron diffraction, which can reveal the atomic-level structure of aqueous solutions and solids; quasi-elastic neutron scattering, which measures the diffusional dynamics at mineral–water interfaces; and small-angle neutron scattering, which can show how properties of nanoporous systems change during gas, liquid, and solute imbibition and reaction. Furthermore, the usefulness and applicability of the experimental results are extended by rigorous comparison to computational simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗