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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 1,117 records · Page 62
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

X-ray Induced Cycling of Rare-Earth Elements between Bulk and Interfacial Liquid

Reversible cycling of rare-earth elements between an aqueous electrolyte solution and its free surface is achieved by X-ray exposure. This exposure alters the competitive equilibrium between lanthanide ions bound to a chelating ligand, diethylenetriamine pentaacetic acid (DTPA), in the bulk solution and to insoluble monolayers of extractant di-hexadecyl phosphoric acid (DHDP) at its surface. Evidence for the exposure-induced temporal variations in the lanthanide surface density is provided by X-ray fluorescence near total reflection measurements. Comparison of results when X-rays are confined to the aqueous surface region to results when X-rays transmit into the bulk solution suggests the importance of aqueous radiolysis in the adsorption cycle. Amine binding sites in DTPA are identified as a likely target of radiolysis products. The molecules DTPA and DHDP are like those used in the separation of lanthanides from ores and in the reprocessing of nuclear fuel. Furthermore, these results suggest that an external source of X-rays can be used to drive rare-earth element separations. More generally, use of X-rays to controllably dose a liquid interface with lanthanides could trigger a range of interfacial processes, including enhanced metal ion extraction, catalysis, and materials synthesis.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2011

Probing Aqueous Surfaces by ToF-SIMS

We report the first observations of aqueous surfaces by a time-of-flight secondary ion mass spectrometer (ToF-SIMS) via a self-contained microfluidic module compatible in vacuum. The interface uses a microfluidic channel with a 3 {micro}m diameter window into the flowing fluid beneath it. This window supports the liquid against the vacuum by the liquid's surface tension and limits the high-density vapor region traversed by the probe beams to only a few micrometers. We demonstrate detections of aqueous surfaces such as deuterium water and sodium iodide (NaI) solution through the small aperture by ToF-SIMS. Even more, molecular signals (M-H-) of glutamic acid (C5H8NO4-) are observed. ToF-SIMS coupled with the novel interface provides a molecular recognition capability, making it a great choice to detect short-lifetime reaction intermediates in aqueous solutions. This novel microfluidic interface makes multimodal vacuum based analysis of liquid surface possible.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Zinc Corrosion in Borated, Buffered Post-LOCA Solutions

This current research provides a broad assessment of recently evaluated zinc corrosion in simulated non-buffered and buffered post-LOCA solution as a function of pH, temperature, velocity, boron concentration and surface area. Corrosion rates obtained can be used for further zinc borate formation analysis or to plan further zinc corrosion studies. Experiments are conducted utilizing a three-electrode electrochemical system in a glass cell. Aqueous solutions used in testing simulate reactor containment building (RCB) pool water under various LOCA scenarios that are representative of US PWR RCB pool water: boric acid only, boric acid with trisodium phosphate, boric acid with sodium hydroxide, and boric acid with sodium tetraborate. The specimens used in this work are machined from 99.6% pure zinc rods that are used as a surrogate for the high purity zinc layer of galvanized steel. Prior to the experiment, the specimens are first polished and then left exposed to the atmosphere for approximately one day at room temperature. Prior to each test, the zinc specimen are sequentially rinsed with deionized water and acetone, and then dried by evaporation in air at room temperature. Prepared samples are then mounted in the glass cell test apparatus and rotated on a spindle at a desired velocity for a specified duration. Instantaneous corrosion rate as a function of time and total zinc mass corroded, which may either be released into solution or incorporated into surface scale, is determined by electrochemical impedance spectroscopy (EIS) analysis. Corrosion rates after 24 hours of immersion are determined from a full potential dynamic scan and from weight loss measurements of descaled post-test samples. The solution zinc concentration resulting from zinc corrosion is determined by inductively coupled plasma optical emission spectroscopy (ICP-OES). Preliminary results show that zinc corrosion with a zinc surface area-to-liquid volume ratio of 0.0003 m2/L in a borated, buffered solution (55 deg. C, pH 7.2) exposed to a velocity of 0.5 ft/s is between 4.9 X to 2.3 X less than that obtained by the Kyrk et al study, which examines a lower temperature, lower pH with a 5.5 X larger surface area-to-volume ratio. This initial finding suggests that the corrosion of zinc, which supplies a zinc source term to form zinc borates, may not be insignificant under conditions of interest (borated, buffered post-LOCA solutions). Further experiments are currently underway that evaluate the influence of pH, velocity, temperature, buffer type, boron concentration and surface area-to-volume ratio on zinc corrosion. Preliminary results suggest two of the three buffer types examined as conditions of interest to US PWRs likely produce zinc corrosion within the range observed by Kyrk et al. Current preliminary results indicate that buffer type, temperature, pH and velocity each have an impact on the zinc corrosion rate. Quantification of zinc mass lost to solution and incorporated into scale is currently underway, as is the characterization of velocity and boric acid effects on zinc corrosion.

36 MATERIALS SCIENCE↗
NASA NTRS1999

Investigation of the Influence of Microgravity on Transport Mechanism in a Virtual Spaceflight Chamber: A Flight Definition Program

A need exists for understanding precisely how particles move and interact in a fluid in the absence of gravity. Such understanding is required, for example, for modeling and predicting crystal growth in space where crystals grow from solution around nucleation sites as well as for any study of particles or bubbles in liquids or in experiments where particles are used as tracers for mapping microconvection. We have produced an exact solution to the general equation of motion of particles at extremely low Reynolds number in microgravity that covers a wide range of interesting conditions. We have also developed diagnostic tools and experimental techniques to test the validity of the general equation . This program, which started in May, 1998, will produce the flight definition for an experiment in a microgravity environment of space to validate the theoretical model. We will design an experiment with the help of the theoretical model that is optimized for testing the model, measuring g, g-jitter, and other microgravity phenomena. This paper describes the goals, rational, and approach for the flight definition program. The first objective of this research is to understand the physics of particle interactions with fluids and other particles in low Reynolds number flows in microgravity. Secondary objectives are to (1) observe and quantify g-jitter effects and microconvection on particles in fluids, (2) validate an exact solution to the general equation of motion of a particle in a fluid, and (3) to characterize the ability of isolation tables to isolate experiments containing particle in liquids. The objectives will be achieved by recording a large number of holograms of particle fields in microgravity under controlled conditions, extracting the precise three-dimensional position of all of the particles as a function of time and examining the effects of all parameters on the motion of the particles. The feasibility for achieving these results has already been established in the ongoing ground-based NRA, which led to the "virtual spaceflight chamber" concept.

Trolinger, James D.↗
NASA NTRS1984

Convection-induced distortion of a solid-liquid interface

Measurements of convective flow fields and solid-liquid interface shapes during the solidification of a pure and a slightly alloyed transparent material reveal that the convective transport of solute can cause a macroscopic depression to develop in the solid-liquid interface. This effect occurs under conditions close to those which are predicted to produce morphological instability of a planar interface. A cellular or dendritic microstructure later develops within the interface depression. The convection is attributed to the effect of radial temperature gradients in the crystal growth apparatus.

Schaefer, R. J.↗
DOE OSTI2016

Existence and Regularity Results for the Inviscid Primitive Equations with Lateral Periodicity

The article is devoted to prove the existence and regularity of the solutions of the 3D inviscid Linearized Primitive Equations (LPEs) in a channel with lateral periodicity. This was assumed in a previous work (Hamouda et al. in Discret Contin Dyn Syst Ser S 6(2):401–422, 2013) which is concerned with the boundary layers generated by the corresponding viscous problem. Although the equations under investigation here are of hyperbolic type, the standard methods do not apply because of the specificity of the hyperbolic system. A set of non-local boundary conditions for the inviscid LPEs has to be imposed at the lateral boundary of the channel making thus the system well-posed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1998

Utilization of Low Gravity Environment for Measuring Liquid Viscosity

The method of drop coalescence is used for determining the viscosity of highly viscous undercooled liquids. Low gravity environment is necessary in order to allow for examining large volumes affording much higher accuracy for the viscosity calculations than possible for smaller volumes available under 1 - g conditions. The drop coalescence method is preferred over the drop oscillation technique since the latter method can only be applied for liquids with vanishingly small viscosities. The technique developed relies on both the highly accurate solution of the Navier-Stokes equations as well as on data from experiments conducted in near zero gravity environment. Results are presented for method validation experiments recently performed on board the NASA/KC-135 aircraft. While the numerical solution was produced using the Boundary Element Method. In these tests the viscosity of a highly viscous liquid, glycerine at room temperature, was determined using the liquid coalescence method. The results from these experiments will be discussed.

Antar, Basil N.↗
DOE OSTI2013

Performance of a Microfluidic Device for In Situ ToF-SIMS Analysis of Selected Organic Molecules at Aqueous Surfaces

Time-of-flight secondary ion mass spectrometry (ToF-SIMS) is a unique surface analysis technique because it can provide molecular recognition for organic and biological molecules. However, analyzing aqueous solution surfaces by ToF-SIMS is difficult, because ToF-SIMS is a high-vacuum technique, while the vapor pressure of water is about 2.3 kPa at room temperature (20 C). We designed and fabricated a self-contained microfluidic device, enabling in situ analysis of aqueous surfaces by scanning electron microscope (SEM) and ToF-SIMS, which has been briefly reported.1,2 In this study, we report more performance data, focusing on the performance of this device for in situ analysis of organic molecules at aqueous surfaces using ToF-SIMS. Three representative organic compounds (formic acid, glycerol, and glutamic acid) were tested, and their molecular signals were successfully observed. The device can be self-running in vacuum for 8 hours, and SIMS measurements are feasible at any time in this time range. The stability of this device under primary ion beam bombardment is also impressive. High fluence (6 × 1012 ions cm-2 s-1) measurements can be operated continuously for up to 30 minutes without any significant damage to the aperture. However, extra-high fluence measurements (>1 × 1014 ions cm-2 s-1) may lead to liquid bumping in the aperture, and the aqueous solutions may spread out quickly. Signal reproducibility is reasonably good, and relative standard deviation (RSD) for molecular ion signals can be controlled to be smaller than ±15% for consecutive measurements. Measurements at long time intervals (e.g., 60 min) show RSDs of ±40-50%. In addition, the detection limits of formic acid, glycerol, and glutamic acid are estimated to be 0.04%, 0.008%, and 0.002% (weight ratio), respectively.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2021

Verification of numerical models for seismic fluid-structure interaction analysis of internal components in liquid-filled advanced reactors

Earthquake shaking of a liquid-filled advanced reactor induces fluid-structure interaction (FSI) between the reactor vessel (tank), its internal components, and the contained liquid. Seismic design, qualification, and risk assessment of such reactors must consider fluid-structure responses, their geometries and support conditions, and three-directional seismic inputs, all of which require numerical simulations. Numerical models used for analysis of safety-related nuclear equipment must be verified and validated. Here, this paper verifies numerical models of submerged components using analytical solutions. Seismic FSI analysis of the numerical models is performed using the Arbitrary Lagrangian-Eulerian (ALE) and Incompressible Computational Fluid Dynamics (ICFD) solvers in LS-DYNA. Prior analytical solutions are reworked in this paper, and calculation errors are identified and corrected. The solutions address frequencies of two concentric cylindrical pipes filled with liquid: the inner pipe is a submerged component, and the outer pipe contains the liquid. A unitless frequency coefficient is defined and presented for pipes of different materials, filled with different liquids, and with a range of dimensions for application to advanced reactors. The numerical models are verified here by comparing the lateral frequencies of submerged components with those calculated using the corrected analytical solutions. Recommendations for verification of numerical models of internal components in advanced reactors for seismic FSI analysis are provided. Although the unitless frequency coefficients and verification procedures are developed for application to advanced nuclear reactors, they are broadly applicable to FSI analysis of submerged components in liquid-filled vessels such as storage tanks, boilers, and steam generators.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2020

Nonequilibrium Solvent Effects during Photodissociation in Liquids: Dynamical Energy Surfaces, Caging and Chemical Identity

In the gas phase, potential energy surfaces can be used to provide insight into the details of photochemical reaction dynamics. In solution, however, it is unclear what potential energy surfaces, if any, can be used to describe even simple chemical reactions such as the photodissociation of a diatomic solute. In this paper, we use mixed quantum/classical (MQC) molecular dynamics (MD) to study the photodissociation of $Na$ $^+_2$ in both liquid Ar and liquid tetrahydrofuran (THF). We examine both the gas-phase potential surfaces and potentials of mean force (PMF), which assume that the solvent remains at equilibrium with the solute throughout the photodissociation process and show that neither resemble a nonequilibrium dynamical energy surface that is generated by taking the time integral of work. For the photodissociation of $Na$ $^+_2$ in liquid Ar, the dynamical energy surface shows clear signatures of solvent caging, and the degree of caging is directly related to the mass of the solvent atoms. For $Na$ $^+_2$ in liquid THF, local specific interactions between the solute and solvent lead to changes in chemical identity that create a kinetic trap that effectively prevents the molecule from dissociating. Here, the results show that nonequilibrium effects play an important role even in simple solution-phase reactions, requiring the use of dynamical energy surface to understand such chemical events.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Waste Form Development for Solidification of Liquid Secondary Wastes to Support Hanford Direct Feed Low Activity Waste Vitrification - 17484

The US Department of Energy/Office of River Protection DOE/ORP has funded a program led by Washington River Protection Solutions (WRPS) to develop and test cementitious waste forms for immobilization of liquid secondary waste (LSW) at the Hanford site in Southeastern Washington State. The LSW comprises a concentrated brine from processing liquid effluents at Hanford's Effluent Treatment Facility. The liquid effluents include condensates from the 242-A tank waste evaporator and future offgas condensates from the Low Activity Waste (LAW) Vitrification Facility. To facilitate waste form formulation development and testing, WRPS developed LSW simulants and engaged subject matter experts at the Savannah River National Laboratory (SRNL) and Pacific Northwest National Laboratory (PNNL). This paper describes results of recent work done to develop and test a grout formulation tailored to address the elevated sulfate levels in Hanford LSW. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS1978

Phase change in liquid face seals

A study is made of boiling (or phase change) in liquid face seals. An appropriate model is set up and approximate solutions obtained. Some practical illustrative examples are given. Major conclusions are that (1) boiling may occur more often than has been suspected particularly when the sealed liquid is near saturation conditions, (2) the temperature variation in a seal clearance region may not be very great and the main reason for boiling is the flashing which occurs as the pressure decreases through the seal clearance, and (3) there are two separate values of the parameter film-thickness/angular-velocity-squared (and associated radii where phase change takes place) which provide the same separating force under a given set of operating conditions. For a given speed seal face excursions about the larger spacing are stable, but excursions about the smaller spacing are unstable, leading to a growth to the larger spacing or a catastrophic collapse.

Hughes, W. F.↗
DOE OSTI2023

Pair Density Wave Order from Electron Repulsion

A pair density wave (PDW) is a superconductor whose order parameter is a periodic function of space, without an accompanying spatially uniform component. Since PDWs are not the outcome of a weak-coupling instability of a Fermi liquid, a generic pairing mechanism for PDW order has remained elusive. Here, we describe and solve models having robust PDW phases. To access the intermediate coupling limit, we invoke large-$N$ limits of Fermi liquids with repulsive BCS interactions that admit saddle point solutions. We show that the requirements for long-range PDW order are that the repulsive BCS couplings must be nonmonotonic in space and that their strength must exceed a threshold value. We obtain a phase diagram with both finite temperature transitions to PDW order and a $T = 0$ quantum critical point, where non-Fermi liquid behavior occurs.

2-dimensional systems↗
DOE OSTI2023

A Novel Platform for Evaluating Dose Rate Effects on Oxidative Damage to Peptides: Toward a High-Throughput Method to Characterize the Mechanisms Underlying the FLASH Effect

High dose rate radiation has gained considerable interest recently as a possible avenue for increasing the therapeutic window in cancer radiation treatment. The sparing of healthy tissue at high dose rates relative to conventional dose rates, while maintaining tumor control, has been termed the FLASH effect. Although the effect has been validated in animal models using multiple radiation sources, it is not yet well understood. Here, in this work, we demonstrate a new experimental platform for quantifying oxidative damage to protein sidechains in solution as a function of radiation dose rate and oxygen availability using liquid chromatography mass spectrometry. Using this reductionist approach, we show that for both X-ray and electron sources, isolated peptides in solution are oxidatively modified to different extents as a function of both dose rate and oxygen availability. Our method provides an experimental platform for exploring the parameter space of the dose rate effect on oxidative changes to proteins in solution.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2015

Finite-temperature coupled-cluster, many-body perturbation, and restricted and unrestricted Hartree–Fock study on one-dimensional solids: Luttinger liquids, Peierls transitions, and spin- and charge-density waves

One-dimensional (1D) solids exhibit a number of striking electronic structures including charge-density wave (CDW) and spin-density wave (SDW). Also, the Peierls theorem states that at zero temperature, a 1D system predicted by simple band theory to be a metal will spontaneously dimerize and open a finite fundamental bandgap, while at higher temperatures, it will assume the equidistant geometry with zero bandgap (a Peierls transition). We computationally study these unique electronic structures and transition in polyyne and all-trans polyacetylene using finite-temperature generalizations of ab initio spin-unrestricted Hartree–Fock (UHF) and spin-restricted coupled-cluster doubles (CCD) theories, extending upon previous work [He et al., J. Chem. Phys. 140, 024702 (2014)] that is based on spin-restricted Hartree–Fock (RHF) and second-order many-body perturbation (MP2) theories. Unlike RHF, UHF can predict SDW as well as CDW and metallic states, and unlike MP2, CCD does not diverge even if the underlying RHF reference wave function is metallic. UHF predicts a gapped SDW state with no dimerization at low temperatures, which gradually becomes metallic as the temperature is raised. CCD, meanwhile, confirms that electron correlation lowers the Peierls transition temperature. Furthermore, we show that the results from all theories for both polymers are subject to a unified interpretation in terms of the UHF solutions to the Hubbard–Peierls model using different values of the electron-electron interaction strength, U/t, in its Hamiltonian. The CCD wave function is shown to encompass the form of the exact solution of the Tomonaga–Luttinger model and is thus expected to describe accurately the electronic structure of Luttinger liquids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Role of the Solvent–Surfactant Duality of Ionic Liquids in Directing Two-Dimensional Particle Assembly

Nanoparticle self-assembly plays a key role in formation of superlattices, which exhibit remarkable physical and chemical properties. However, controlling assembly remains a challenge partly due to a lack of understanding of the assembly dynamics and the difficulty in linking interfacial solution properties to interparticle forces. In this study, using liquid-cell transmission electron microscopy, self-assembly of gold nanoparticles (NPs) into superlattices in mixtures of water and ionic liquid (IL) was visualized, revealing a dual role of the IL in the assembly process. At intermediate concentrations, the IL acts as a surfactant stabilizing the particles at a well-defined equilibrium separation corresponding to the length of hydrogen bonded IL cations adsorbed onto neighboring NPs. Analysis of the interparticle forces reveals attractive long-range interactions of a van der Waals nature. At separations of 1-3 nm, interactions are dominated by attractive ion correlation and repulsive hydration forces giving rise to an energy minimum at 1.5 nm separation. The superlattice is further stabilized by hydrogen bonding, which shifts the equilibrium interparticle distance to 1.1 nm. In contrast, at higher concentrations, IL accumulates and forms a structured network in the gap between nanoparticles, where it acts as a solvent that eliminates the repulsive barrier and thus promotes particle coalescence. This solvent-surfactant duality of IL opens new opportunities for their use in directing particle assembly.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Improving the reliability of machine learned potentials for modeling inhomogeneous liquids

The atomic-scale response of inhomogeneous fluids at interfaces and surrounding solute particles plays a critical role in governing chemical, electrochemical, and biological processes. Classical molecular dynamics simulations have been applied extensively to simulate the response of fluids to inhomogeneities directly, but are limited by the accuracy of the underlying interatomic potentials. Here, we use neural network potentials (NNPs) trained to ab initio simulations to accurately predict the inhomogeneous responses of two distinct fluids: liquid water and molten NaCl. Although NNPs can be readily trained to model complex bulk systems across a range of state points, we show that to appropriately model a fluid's response at an interface, relevant inhomogeneous configurations must be included in the training data. In order to sufficiently sample appropriate configurations of such inhomogeneous fluids, we develop protocols based on molecular dynamics simulations in the presence of external potentials. We demonstrate that NNPs trained on inhomogeneous fluid configurations can more accurately predict several key properties of fluids—including the density response, surface tension and size-dependent cavitation free energies—for liquid water and molten NaCl, compared to both empirical interatomic potentials and NNPs that are not trained on such inhomogeneous configurations. This work therefore provides a first demonstration and framework to extract the response of inhomogeneous fluids from first principles for classical density-functional treatment of fluids free from empirical potentials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗