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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Competition between Abelian and Zeeman magnetic field effects in a two dimensional ultracold gas of fermions

The ground state of ultracold fermions in the presence of effects of orbital and Zeeman magnetic fields is analyzed. Five different states are found: unpolarized superconducting state, partially and fully polarized normal states and phase separated regions, partially or fully polarized. The system, in the presence of orbital synthetic magnetic field effects, shows non-monotonous changes of the phase boundaries when electron concentration is varied. We observe not only reentrant phenomena, but also density dependent oscillations of different areas of the phase diagram. Moreover the chemical potential shows oscillatory behavior and discontinuities with respect to changes in the number of fermions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Liquid-phase turbulence measurements in air-water two-phase flows using particle image velocimetry

Liquid-phase turbulence plays a vital role in determining various gas-liquid two-phase flow parameters, such as void fraction distribution, bubble morphology, bubble-bubble interactions, and interfacial area concentration. In this study, a two-phase flow database including both the gas- and liquid-phases measurements was developed focusing on three bubbly flow conditions in an air-water two-phase flow loop with a vertical one-inch diameter circular pipe test section. A particle image velocimetry (PIV) system integrating an optical phase separation method, i.e., the planar laser-induced fluorescence (PLIF) technique using fluorescent particles and optical filtration, was applied to measure the liquid-phase turbulence information, including the time-averaged velocity, Reynolds stress, and turbulent kinetic energy for the liquid phase. The PIV measurements were taken at three ports along the test section at 14.5, 51.5, and 88.5 pipe inner diameters downstream of a bubble injector. In addition, a double-sensor conductivity probe was used to measure radial distributions of the local time-averaged void fraction and gas velocity. The measured liquid-phase turbulence was used to benchmark Sato's turbulence model considering the bubble-induced shear stress for the three tested bubbly flows. The benchmark results showed good agreement between the PIV measurements and model predictions. Lastly, in the two bubbly flows tested that have low void fractions being less than 3%, the effect of the bubble-induced turbulence was found not significant. However, the bubble-induced shear stress becomes important with the increase of the void fraction.

42 ENGINEERING↗
DOE OSTI2015

Design of an artificial photosynthetic system for production of alcohols in high concentration from CO 2

Artificial photosynthesis of liquid fuels is a potential source for clean energy. Alcohols are particularly attractive products because of their high energy density and market value per amount of energy input. The major challenges in photo/electrochemical synthesis of alcohols from sunlight, water and CO 2 are low product selectivity, high membrane fuel-crossover losses, and high cost of product separation from the electrolyte. Here we propose an artificial photosynthesis scheme for direct synthesis and separation to almost pure ethanol with minimum product crossover using saturated salt electrolytes. The ethanol produced in the saturated salt electrolytes can be readily phase separated into a microemulsion, which can be collected as pure products in a liquid–liquid extractor. A novel design of an integrated artificial photosynthetic system is proposed that continuously produces >90 wt% pure ethanol using a polycrystalline copper cathode at a current density of 0.85 mA cm -2 . The annual production rate of >90 wt% ethanol using such a photosynthesis system operating at 10 mA cm -2 (12% solar-to-fuel (STF) efficiency) can be 15.27 million gallons per year per square kilometer, which corresponds to 7% of the industrial ethanol production capacity of California.

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

Phase coexistence implications of violating Newton’s third law

Newton’s third law, action = reaction, is a foundational statement of classical mechanics. However, in natural and living systems, this law appears to be routinely violated for constituents interacting in a nonequilibrium environment. Here, we use computer simulations to explore the macroscopic phase behavior implications of breaking microscopic interaction reciprocity for a simple model system. We consider a binary mixture of attractive particles and introduce a parameter that is a continuous measure of the degree to which interaction reciprocity is broken. In the reciprocal limit, the species are indistinguishable, and the system phase separates into domains with distinct densities and identical compositions. Furthermore, increasing nonreciprocity is found to drive the system to explore a rich assortment of phases, including phases with strong composition asymmetries and three-phase coexistence. Many of the states induced by these forces, including traveling crystals and liquids, have no equilibrium analogs. By mapping the complete phase diagram for this model system and characterizing these unique phases, our findings offer a concrete path forward toward understanding how nonreciprocity shapes the structures found in living systems and how this might be leveraged in the design of synthetic materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

First-order melting of a weak spin-orbit mott insulator into a correlated metal

Herein, the electronic phase diagram of the weak spin-orbit Mott insulator (Sr 1-x La x ) 3 Ir 2 O 7 is determined via an exhaustive experimental study. Upon doping electrons via La substitution, an immediate collapse in resistivity occurs along with a narrow regime of nanoscale phase separation comprised of antiferromagnetic, insulating regions and paramagnetic, metallic puddles persisting until x≈0.04. Continued electron doping results in an abrupt, first-order phase boundary where the Néel state is suppressed and a homogenous, correlated, metallic state appears with an enhanced spin susceptibility and local moments. In conclusion, as the metallic state is stabilized, a weak structural distortion develops and suggests a competing instability with the parent spin-orbit Mott state.

36 MATERIALS SCIENCE↗
NASA NTRS1982

Countercurrent distribution of biological cells

Detailed physiochemical studies of dextran/poly(ethylene glycol) (PEG) two phase systems were carried out to characterize and provide understanding of the properties of the systems which determine cell partition and the electrophoretic behavior of phase drops responsible for electric field driven phase separation. A detailed study of the electrostatic and electrokinetic potentials developed in these systems was carried out. The salt partition was examined both in phase systems and with pure polymer solutions via equilibrium dialysis and mechanism of sulfate, chloride and phosphate partition shown to be exclusion by PEG rather than binding by dextran. Salt partition was shown to have a strong effect on the polymer compositions of the phases as well, an effect which produces large changes in the interfacial tension between them. These effects were characterized and the interfacial tension shown to obey a power law with respect to its dependence on the length of the tie line describing the system composition on a phase diagram. The electrostatic potential differences measured via salt bridges were shown to obey thermodynamic predictions. The electrophoretic mobilities measured were utilized to provide a partial test of Levine's incomplete theory of phase drop electrophoresis. The data were consistent with Levine's expression over a limited range of the variables tested.

Brooks, D. E.↗
DOE OSTI2019

Chemical Imaging of Atmospheric Organic Particles in the Southern Great Plains Field Campaign Report

The main goal of this field project was to characterize the chemical and physical properties of atmospheric particles representative of the Southern Great Plains (SGP) environment to establish a relationship between the composition of aerosol particles and their atmospheric impacts. The specific research efforts were focused on in-depth microscopy studies of chemical and physical properties of atmospheric organic particles collected at the U.S. Department of Energy’s Atmospheric Radiation Measurement (ARM) SGP observatory. An array of novel molecular-level characterization and chemical imaging approaches were used to characterize chemical composition of particles and elucidate fundamental processes governing their atmospheric aging, evolution of chemical composition, optical properties, cloud formation ability, and implications for particle-cloud interactions – the most challenging problems relevant to predictive understanding of aerosol effects on climate.(1, 2) Atmospheric particles consist of a complex mixture of organic compounds with a wide range of molecular structures, morphologies, physical properties, and chemical reactivity. The chemical composition, morphology, and phase state of atmospheric particles are of crucial importance for understanding the formation and reaction mechanisms of particles, their atmospheric evolution, and their impact on climate. It is of great interest to understand how the chemical and morphological particle microstructure affects their physicochemical properties such as chemical reactivity, thermodynamics of gas-particle partitioning, phase separations inside individual particles, hygroscopicity, optical properties, and ability to form liquid droplets (cloud condensation nuclei) and ice crystals (ice nuclei) in clouds. The phase state of organic particles, which yet remains poorly understood, plays a key role in their physicochemical properties and has important implications in various atmospheric processes. Fundamental understanding of these physicochemical properties and their possible evolution in time requires advanced analytical approaches for chemical imaging of particles with a resolution on the scale of 10-100 nm.(3) Comprehensive characterization of the size-dependent chemical composition of individual particles collected at the site was carried out using advanced molecular-level characterization and imaging approaches to identify their possible sources and to correlate to their climatic properties.

Southern Great Plains, aerosols, HI-SCALE field ca↗
DOE OSTI2018

Advanced Modeling of Ions in Solutions, on Surfaces, and in Biological Environments (Final Scientific/Technical Report)

The research supported by this grant focused on modeling liquid water from basic microscopic theory and on developing advanced methodologies for molecular simulation and electronic structure calculation of large and disordered systems. Water is arguably the most important molecule on earth: without it there would be no life, as we know it. Water does not behave as a simple liquid. Understanding its unique and anomalous properties at the molecular level has been the focus of intense study during the entire last century and still is a major goal of research today. To address the problem we adopted a multipronged approach that included methodological and algorithmic developments as well as simulations of important model systems. We made progress on several key issues. (i) We implemented accurate electronic structure schemes for modeling water from quantum mechanical theory that make accessible in simulations processes driven by formation and breaking of chemical bonds. We studied in this way neat bulk water and simple solvated ions. We could understand, in particular, why hydronium, i.e. the positive water ion, diffuses faster than its negative counterpart, the hydroxyl, solving a 200-year-old ionic mystery of water, as reported in a news article featuring our study on Chemistry World, the magazine of the Royal Society of Chemistry (U.K.). (ii) Using advanced statistical mechanical techniques we studied water in the deeply undercooled regime, which may hold the clue to understanding many of the water anomalies. These conditions are currently only accessible to simulations based on empirical force fields. We found that deeply undercooled water, as described by the popular force field ST2, possesses a secondary critical point, below which it would spontaneously separate into two liquids, one of low-density (LDL) and one of high-density (HDL), much in the same way in which water and oil phase-separate at room temperature. The secondary critical point is supported indirectly by many experiments, but rapid ice nucleation has so far hindered direct observation. In related studies we gained new insight on the connection of the two metastable liquids with the two corresponding amorphous ice phases, LDA and HDA, which are observed experimentally. (iii) We developed and implemented several new algorithms for computing the electronic structure of large systems and to accelerate the calculation of electron exchange energies. We applied these methodologies to model nanomaterials, such as nanoribbons and nanoflakes, and to study water absorption and splitting on nanomaterials. (iv) We developed new local order descriptors. (v) In the last year of the project we developed a methodology based on deep neural networks to construct model interatomic potentials that can accurately reproduce ab-initio quantum mechanical simulations at the computational cost of empirical force fields. These potentials will make possible to access the size and time scales that are currently only accessible with empirical force fields without loosing the predictive power of ab-initio simulations.

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

An end-to-end deep learning method for solving nonlocal Allen–Cahn and Cahn–Hilliard phase-field models

Here, we propose an efficient end-to-end deep learning method for solving nonlocal Allen–Cahn (AC) and Cahn–Hilliard (CH) phase-field models. One motivation for this effort emanates from the fact that discretized partial differential equation-based AC or CH phase-field models result in diffuse interfaces between phases, with the only recourse for remediation is to severely refine the spatial grids in the vicinity of the true moving sharp interface whose width is determined by a grid-independent parameter that is substantially larger than the local grid size. In this work, we introduce non-mass conserving nonlocal AC or CH phase-field models with regular, logarithmic, or obstacle double-well potentials. Because of non-locality, some of these models feature totally sharp interfaces separating phases. The discretization of such models can lead to a transition between phases whose width is only a single grid cell wide. Another motivation is to use deep learning approaches to ameliorate the otherwise high cost of solving discretized nonlocal phase-field models. To this end, loss functions of the customized neural networks are defined using the residual of the fully discrete approximations of the AC or CH models, which results from applying a Fourier collocation method and a temporal semi-implicit approximation. To address the long-range interactions in the models, we tailor the architecture of the neural network by incorporating a nonlocal kernel as an input channel to the neural network model. We then provide the results of extensive computational experiments to illustrate the accuracy, predictive capabilities, and cost reductions of the proposed method.

42 ENGINEERING↗
DOE OSTI2014

Dielectric function in the NIR-VUV spectral range of (In{sub x}Ga{sub 1−x}){sub 2}O{sub 3} thin films

We determined the dielectric function of the alloy system (In{sub x}Ga{sub 1−x}){sub 2}O{sub 3} by spectroscopic ellipsometry in the wide spectral range from 0.5 eV to 8.5 eV and for In contents ranging from x = 0.02 to x = 0.61. The predicted optical transitions for binary, monoclinic β-Ga{sub 2}O{sub 3}, and cubic bcc-In{sub 2}O{sub 3} are well reflected by the change of the dielectric functions' lineshape as a function of the In content. In an intermediate composition range with phase-separated material (x ≈ 0.3…0.4), the lineshape differs considerably, which we assign to the presence of the high-pressure rhombohedral InGaO{sub 3}-II phase, which we also observe in Raman experiments in this range. By model analysis of the dielectric function, we derived spectra of the refractive index and the absorption coefficient and energy parameters of electronic band-band transitions. We discuss the sub-band gap absorption tail in relation to the influence of the In 4d orbitals on the valence bands. The data presented here provide a basis for a deeper understanding of the electronic properties of this technologically important material system and may be useful for device engineering.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Nanocarbon-copper thin film as transparent electrode

Researchers seeking to enhance the properties of metals have long pursued incorporating carbon in the metallic host lattice in order to combine the strongly bonded electrons in the metal lattice that yield high ampacity and the free electrons available in carbon nanostructures that give rise to high conductivity. The incorporation of carbon nanostructures into the copper lattice has the potential to improve the current density of copper to meet the ever-increasing demands of nanoelectronic devices. We report on the structure and properties of carbon incorporated in concentrations up to 5 wt. % (∼22 at. %) into the crystal structure of copper. Carbon nanoparticles of 5 nm–200 nm in diameter in an interconnecting carbon matrix are formed within the bulk Cu samples. The carbon does not phase separate after subsequent melting and re-solidification despite the absence of a predicted solid solution at such concentrations in the C-Cu binary phase diagram. This material, so-called, Cu covetic, makes deposition of Cu films containing carbon with similar microstructure to the metal possible. Copper covetic films exhibit greater transparency, higher conductivity, and resistance to oxidation than pure copper films of the same thickness, making them a suitable choice for transparent conductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2025

Transit Habitat Government-Reference Conceptual Design Reaction Control System Propulsion Concept Design Data Book

The function of Transit Habitat (TH) Reaction Control System (RCS) propulsion is to provide free-flying spacecraft capabilities and to augment Gateway stack control when docked on Gateway. The requirements of multiple propellant replenishments and extensive life operation have significant impacts on selection of the propulsion system concept and components for the RCS. The intent of this document is to provide insight into the government-reference conceptual design of a propulsion system for TH element. A pressure-fed hypergolic bi-propellant system is the assumed propulsion approach for the RCS. Its architectural concept is being traded within the NASA Moon to Mars architecture. A pressure-regulated system is examined. The propellants under consideration are Monomethyl Hydrazine (MMH) and Mixed Oxides of Nitrogen with 3% Nitric Oxide (MON3). A peer review was conducted to assess the flow schematic design and propulsion component selection, compliant with a set of assumed requirements. Redundant components to satisfy one-fault tolerance for function and two-fault tolerance against catastrophic events are incorporated in the propulsion concept design. Instrumentation laid out on the schematic would be used to gather data to monitor the health of the propulsion system and to support quantity gauging of the propulsion system fluids. Venting propellant ullage gas overboard during the refilling operations poses a significant concern to the external surfaces of the TH. A liquid/gas separator would be required to eliminate, or at least reduce, the amount of liquid propellant expelled in the vent gas mixture. The technology readiness level of the phase separator for the TH must be advanced. Metal diaphragm and non-positive-expulsion PMD propellant tank systems were traded against each other, with the PMD architecture being selected. A blowdown concept is also considered for the TH RCS propulsion. Its fluid schematic is derived from the pressure-regulated schematic with removal of assemblies involving the helium pressurization and ullage venting. Its system wet mass is 10% heavier than the pressure-regulated due to thruster performance loss and larger propellant tanks. There is no firm constraint on the propulsion system mass at this phase of the design. The blowdown concept can offer reduction in component count and operation, that would lead to a more reliable propulsion system. The blowdown concept would also benefit avionics, thermal, power, and structures on the TH. Assessing these benefits will be carried as a future work. Drawbacks of thrust and minimum impulse bit (MIB) variations due to the blowdown operation would be acceptable to Guidance, Navigation, and Control (GNC). Although the blowdown concept has been selected as a current baseline, further evaluation of the concept will be the subject of future work to ensure that the blowdown propulsion operation is appropriate for the HT RCS propulsion. This document also highlights key trade studies and design decisions, including pros and cons of the selected concept. Other appropriate options for components are pointed out for future assessments. Additional background information and documents for further review are referenced in this report.

spacecraft propulsion↗
DOE OSTI2015

Quantitative Phase Fraction Detection in Organic Photovoltaic Materials through EELS Imaging

Organic photovoltaic materials have recently seen intense interest from the research community. Improvements in device performance are occurring at an impressive rate; however, visualization of the active layer phase separation still remains a challenge. Our paper outlines the application of two electron energy-loss spectroscopic (EELS) imaging techniques that can complement and enhance current phase detection techniques. Specifically, the bulk plasmon peak position, often used to produce contrast between phases in energy filtered transmission electron microscopy (EFTEM), is quantitatively mapped across a sample cross section. One complementary spectrum image capturing the carbon and sulfur core loss edges is compared with the plasmon peak map and found to agree quite well, indicating that carbon and sulfur density differences between the two phases also allows phase discrimination. Additionally, an analytical technique for determining absolute atomic areal density is used to produce an absolute carbon and sulfur areal density map. We also show how these maps may be re-interpreted as a phase ratio map, giving quantitative information about the purity of the phases within the junction.

14 SOLAR ENERGY↗
NASA NTRS2003

Rod/Coil Block Copolyimides for Ion-Conducting Membranes

Rod/coil block copolyimides that exhibit high levels of ionic conduction can be made into diverse products, including dimensionally stable solid electrolyte membranes that function well over wide temperature ranges in fuel cells and in lithium-ion electrochemical cells. These rod/coil block copolyimides were invented to overcome the limitations of polymers now used to make such membranes. They could also be useful in other electrochemical and perhaps some optical applications, as described below. The membranes of amorphous polyethylene oxide (PEO) now used in lithium-ion cells have acceptably large ionic conductivities only at temperatures above 60 C, precluding use in what would otherwise be many potential applications at lower temperatures. PEO is difficult to process, and, except at the highest molecular weights it is not very dimensionally stable. It would be desirable to operate fuel cells at temperatures above 80 C to take advantage of better kinetics of redox reactions and to reduce contamination of catalysts. Unfortunately, proton-conduction performance of a typical perfluorosulfonic polymer membrane now used as a solid electrolyte in a fuel cell decreases with increasing temperature above 80 C because of loss of water from within the membrane. The loss of water has been attributed to the hydrophobic nature of the polymer backbone. In addition, perfluorosulfonic polymers are expensive and are not sufficiently stable for long-term use. Rod/coil block copolyimides are so named because each molecule of such a polymer comprises short polyimide rod segments alternating with flexible polyether coil segments (see figure). The rods and coils can be linear, branched, or mixtures of linear and branched. A unique feature of these polymers is that the rods and coils are highly incompatible, giving rise to a phase separation with a high degree of ordering that creates nanoscale channels in which ions can travel freely. The conduction of ions can occur in the coil phase, the rod phase, or both phases.

Meador, Mary Ann B.↗
NASA NTRS1984

Separator plugs for liquid helium

Work performed during Summer 1984 (from June to Sept. 30) in the area of porous media for use in low temperature applications is discussed. Recent applications are in the area of vapor - liquid phase separation, pumping based on the fountain effect and related subsystems. Areas of potential applications of the latter are outlined in supplementary work. Experimental data have been developed. The linear equations of the two-fluid model are inspected critically in the light of forced convection evidence reported recently. It is emphasized that the Darcy permeability is a unique throughput quantity in the porous media application areas whose use will permit meaningful comparisons of data not only in one lab but also within a group of labs doing porous plug studies.

Lee, J. M.↗
DOE OSTI2014

The dynamics of spontaneous hydrogen segregation in LaFe{sub 13−x}Si{sub x}H{sub y}

By means of time- and temperature-dependent magnetization measurements, we demonstrate that the timescale of hydrogen diffusion in partially hydrogenated LaFe{sub 13−x}Si{sub x}H{sub y} is of the order of hours, when the material is held at temperatures close to its as-prepared Curie temperature, T{sub C0}. The diffusion constant is estimated to be D ≈ 10{sup −15}–10{sup −16} m{sup 2} s{sup −1} at room temperature. We examine the evolution of a magnetically phase-separated state upon annealing for 3 days at a range of temperatures around T{sub C0} and show that the thermodynamic driving force behind hydrogen diffusion and phase segregation may be attributed to the lower free energy of hydrogen interstitials in the ferromagnetic state relative to the paramagnetic state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Phase transition in bulk single crystals and thin films of V O 2 by nanoscale infrared spectroscopy and imaging

We have systematically studied a variety of vanadium dioxide (VO 2 ) crystalline forms, including bulk single crystals and oriented thin films, using infrared (IR) near-field spectroscopic imaging techniques. By measuring the IR spectroscopic responses of electrons and phonons in VO 2 with sub-grain-size spatial resolution (~20nm), we show that epitaxial strain in VO 2 thin films not only triggers spontaneous local phase separations, but leads to intermediate electronic and lattice states that are intrinsically different from those found in bulk. Generalized rules of strain- and symmetry-dependent mesoscopic phase inhomogeneity are also discussed. Furthermore, these results set the stage for a comprehensive understanding of complex energy landscapes that may not be readily determined by macroscopic approaches.

36 MATERIALS SCIENCE↗