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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 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
NASA NTRS1986

Estimated heats of fusion of fluoride salt mixtures suitable for thermal energy storage applications

The heats of fusion of several fluoride salt mixtures with melting points greater than 973 K were estimated from a coupled analysis of the available thermodynamic data and phase diagrams. Simple binary eutectic systems with and without terminal solid solutions, binary eutectics with congruent melting intermediate phases, and ternary eutectic systems were considered. Several combinations of salts were identified, most notable the eutectics LiF-22CaF2 and NaF-60MgF2 which melt at 1039 and 1273 K respectively which posses relatively high heats of fusion/gm (greater than 0.7 kJ/g). Such systems would seemingly be ideal candidates for the light weight, high energy storage media required by the thermal energy storage unit in advanced solar dynamic power systems envisioned for the future space missions.

Misra, A. K.↗
NASA NTRS1985

Nonlinear forcing of planetary scale waves by amplifying unstable baroclinic eddies generated in the troposphere

The present investigation is mainly concerned with isolating the effects of wave-wave coupling on the growth of planetary-scale baroclinic modes of zonal wavenumber 1-3. It is shown that a global distribution of amplifying intermediate-scale baroclinic modes can cause rapid growth of planetary-scale modes. The growth rates of the planetary modes are found to be comparable to the growth rates of the most unstable baroclinic modes during the first 5-10 days. Thereafter the planetary waves continue to grow (albeit at a slower rate and not necessarily monotonically), and do not exhibit a decay phase as pronounced as that which is characteristic of the intermediate-scale modes.

Young, R. E.↗
NASA NTRS1997

A Web-Based System for Monitoring and Controlling Multidisciplinary Design Projects

In today's competitive environment, both industry and government agencies are under enormous pressure to reduce the time and cost of multidisciplinary design projects. A number of frameworks have been introduced to assist in this process by facilitating the integration of and communication among diverse disciplinary codes. An examination of current frameworks reveals weaknesses in various areas such as sequencing, displaying, monitoring, and controlling the design process. The objective of this research is to explore how Web technology, in conjunction with an existing framework, can improve these areas of weakness. This paper describes a system that executes a sequence of programs, monitors and controls the design process through a Web-based interface, and visualizes intermediate and final results through the use of Java(Tm) applets. A small sample problem, which includes nine processes with two analysis programs that are coupled to an optimizer, is used to demonstrate the feasibility of this approach.

Salas, Andrea O.↗
NASA NTRS2016

Electrochemical, Polarization, and Crevice Corrosion Testing of Nitinol 60, A Supplement to the ECLSS Sustaining Materials Compatibility Study

In earlier trials, electrochemical test results were presented for six noble metals evaluated in test solutions representative of waste liquids processed in the Environmental Control and Life Support System (ECLSS) aboard the International Space Station (ISS). Subsequently, a seventh metal, Nitinol 60, was added for evaluation and subjected to the same test routines, data analysis, and theoretical methodologies. The previous six test metals included three titanium grades, (commercially pure, 6Al-4V alloy and 6Al-4V low interstitial alloy), two nickel-chromium alloys (Inconel(RegisteredTrademark) 625 and Hastelloy(RegisteredTrademark) C276), and one high-tier stainless steel (Cronidur(RegisteredTrademark) 30). The three titanium alloys gave the best results of all the metals, indicating superior corrosive nobility and galvanic protection properties. For this current effort, the results have clearly shown that Nitinol 60 is almost as noble as titanium, being very corrosion-resistant and galvanically compatible with the other six metals electrochemically and during long-term exposure. is also quite noble as it is very corrosion resistant and galvanically compatible with the other six metals from both an electrochemical perspective and long-term crevice corrosion scenario. This was clearly demonstrated utilizing the same techniques for linear, Tafel and cyclic polarization, and galvanic coupling of the metal candidate as was done for the previous study. The high nobility and low corrosion susceptibility for Nitinol 60 appear to be intermediate to the nickel/chromium alloys and the titanium metals with indications that are more reflective of the titanium metals in terms of general corrosion and pitting behavior.

Lee, R. E.↗
DOE OSTI2015

Fuel injection assembly for use in turbine engines and method of assembling same

A fuel injection assembly for use in a turbine engine is provided. The fuel injection assembly includes an end cover, an endcap assembly, a fluid supply chamber, and a plurality of tube assemblies positioned at the endcap assembly. Each of the tube assemblies includes housing having a fuel plenum and a cooling fluid plenum. The cooling fluid plenum is positioned downstream from the fuel plenum and separated from the fuel plenum by an intermediate wall. The plurality of tube assemblies also include a plurality of tubes that extends through the housing. Each of the plurality of tubes is coupled in flow communication with the fluid supply chamber and a combustion chamber positioned downstream from the tube assembly. The plurality of tube assemblies further includes an aft plate at a downstream end of the cooling fluid plenum. The plate includes at least one aperture.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2023

Using Co-Optimized Machine Learned Manifolds for Modeling Chemically Reacting Flows

Chemically reacting flows play a key role in a wide range of engineered systems, from chemical and polymer processing to combustion-based energy conversion technologies. Simulations of these flows involve solving a coupled set of partial differential equations for mass, momentum, energy, and all relevant chemical species in the system. Chemical reaction pathways may be extremely complex and involve hundreds or more intermediate species, with reactions that occur over timescales varying by several orders of magnitude - presenting a significant numerical stiffness challenge. The combination of these factors makes simulation of chemically reacting flows vastly more expensive than nonreactive simulations, and often makes direct solution of the governing equations intractable. It is necessary to apply lower-fidelity models in place of the detailed governing equations in order to reduce computational cost to enable reacting flow simulation tools to be used in the engineering design process. Many of the models employed for this purpose are based on reducing the dimension of the thermochemical state, motivated by the observation that the observed thermochemical states in a system lie on a low-dimensional manifold in thermochemical state space. This behavior occurs due to the fast equilibration of certain reactive and transport processes, and physics-based manifold models rely on idealized assumptions about the balance of timescales and the way in which chemistry and transport are coupled. In this work, we apply a novel method for data-driven manifold-based modeling that can leverage data from high-fidelity reacting flow simulations to improve model accuracy in cases where the physics-based modeling assumptions break down. The approach is designed to be broadly applicable across chemically reacting flow systems but is applied here to turbulent combustion modeling.

machine learning↗
NASA NTRS2018

Three Stage Cool Flame Droplet Burning Behavior of n-Alkane Droplets at Elevated Pressure Conditions: Hot, Warm and Cool Flame

Transient, isolated n-alkane droplet combustion is simulated at elevated pressure for helium-diluent substituted-air mixtures. We report the presence of unique quasi-steady, three-stage burning behavior of large sphero-symmetric n-alkane droplets at these elevated pressures and helium substituted ambient fractions. Upon initiation of reaction, hot-flame diffusive burning of large droplets is initiated that radiatively extinguishes to establish cool flame burning conditions in nitrogen/oxygen “air” at atmospheric and elevated pressures. However, at elevated pressure and moderate helium substitution for nitrogen ( X He > 20%), the initiated cool flame burning proceeds through two distinct, quasi-steady-state, cool flame burning conditions. The classical “Hot flame ” ( ∼1500 K) radiatively extinguishes into a “Warm flame ” burning mode at a moderate maximum reaction zone temperature ( ∼ 970 K), followed by a transition to a lower temperature ( ∼765 K), quasi-steady “Cool flame ” burning condition. The reaction zone (“flame”) temperatures are associated with distinctly different yields in intermediate reaction products within the reaction zones and surrounding near-field, and the flame-standoff ratios characterizing each burning mode progressively decrease. The presence of all three stages first appears with helium substitution near 20%, and the duration of each stage is observed to be strongly dependent on helium substitutions level between 20–60%. For helium substitution greater than 60%, the hot flame extinction is followed by only the lower temperature cool flame burning mode. In addition to the strong coupling between the diffusive loss of both energy and species and the slowly evolving degenerate branching in the low and negative temperature coefficient (NTC) kinetic regimes, the competition between the low-temperature chain branching and intermediate-temperature chain termination reactions control the “Warm” and “Cool ” flame quasi-steady conditions and transitioning dynamics.

Droplet Combustion↗
DOE OSTI2016

Ab Initio Reaction Kinetics of CH 3 O$\dot{C}$(=O) and $\dot{C}$H 2 OC(=O)H Radicals

The dissociation and isomerization kinetics of the methyl ester combustion intermediates methoxycarbonyl radical (CH3O$\dot{C}$(=O)) and (formyloxy)methyl radical ($\dot{C}$H2OC(=O)H) are investigated theoretically using high-level ab initio methods and Rice–Ramsperger–Kassel–Marcus (RRKM)/master equation (ME) theory. Geometries obtained at the hybrid density functional theory (DFT) and coupled cluster singles and doubles with perturbative triples correction (CCSD(T)) levels of theory are found to be similar. We employ high-level ab initio wave function methods to refine the potential energy surface: CCSD(T), multireference singles and doubles configuration interaction (MRSDCI) with the Davidson–Silver (DS) correction, and multireference averaged coupled-pair functional (MRACPF2) theory. MRSDCI+DS and MRACPF2 capture the multiconfigurational character of transition states (TSs) and predict lower barrier heights than CCSD(T). The temperature- and pressure-dependent rate coefficients are computed using RRKM/ME theory in the temperature range 300–2500 K and a pressure range of 0.01 atm to the high-pressure limit, which are then fitted to modified Arrhenius expressions. Dissociation of CH3O$\dot{C}$(=O) to $\dot{C}$H3 and CO2 is predicted to be much faster than dissociating to CH3$\dot{O}$ and CO, consistent with its greater exothermicity. Isomerization between CH3O$\dot{C}$(=O) and $\dot{C}$H2OC(=O)H is predicted to be the slowest among the studied reactions and rarely happens even at high temperature and high pressure, suggesting the decomposition pathways of the two radicals are not strongly coupled. The predicted rate coefficients and branching fractions at finite pressures differ significantly from the corresponding high-pressure-limit results, especially at relatively high temperatures. Finally, because it is one of the most important CH3$\dot{O}$ removal mechanisms under atmospheric conditions, the reaction kinetics of CH3$\dot{O}$ + CO was also studied along the PES of CH3O$\dot{C}$(=O); the resulting kinetics predictions are in remarkable agreement with experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Variations of Alloying Site Density in Pd 1 Cu Single‐Atom Alloy Catalysts Lead to Shifted Product Yields in Electrochemical CO Reduction

Single-atom alloy (SAA) catalysis research often reports that a SAA catalyst, in the general formulation of a single-atom metal M1 alloyed on the surface of the host metal M2, facilitates a probe reaction. However, for catalytic reactions that present decoupled rate- and selectivity-limiting steps, the alloying site density may significantly manipulate these independent steps, but it has rarely been explicitly examined for any SAA systems. Herein, using the electrocatalytic CO reduction as a probe reaction, we report that the nominal Pd 1 Cu cube SAA catalysts exhibit distinctive high reactivity toward ethylene or ethanol, respectively, depending on whether the Pd atoms are in dilute or crowded forms. Although the presence of single-atom Pd embedded on Cu uniformly promotes CHO* formation and C─C coupling, the dilute-Pd 1 Cu favors ethylene formation by enabling low-barrier C─O cleavage from a flat CH 2 CH 2 OH* intermediate, whereas the crowded-Pd 1 Cu promotes ethanol formation by stabilizing an upright hydrogenation transition state of the same intermediate. Furthermore, we present evidence that the catalytic chemistry of crowded Pd 1 species differs from that of the Pd 2 -dimer; the latter, albeit unstable, steers reaction selectivity to acetate instead. In conclusion, these results uncovered the underappreciated importance of controlling SAA catalytic chemistry from the perspective of single-atom site densities.

Jin, Zehua [Clemson University, SC (United States)↗
DOE OSTI2023

Non-bonding interaction of dual atom catalysts for enhanced oxygen reduction reaction

Here, we demonstrate the design of graphene-supported dual atom catalysts (DACs) for the four-electron oxygen reduction reaction (ORR), by utilizing the non-bonding interaction of counterpart metals (M) that synergistically tune the electronic properties and catalytic activity of the Fe active site in FeMN 6 -DAC and FeMN 8 -DAC systems, where M stands for Fe, Co, Ni, Cu, and Zn. More specifically, for Fe-M distances below 15Å, the non-bonding interaction is significant, making the system act as the DAC. We predicted that FeNiN 6 -DAC and FeNiN 8 -DAC exhibit a low ORR overpotential (η ORR ) of 0.28 V and 0.47 V, respectively, which are at the summits of volcano plots. This low η ORR originates from the high Bader charge transfer coupled with high spin density at the Fe site in both the FeNiN 6 -DAC and FeNiN 8 -DAC systems, which weakens the adsorption of OH* intermediate while enhancing its desorption to H 2 O. Guided by these density functional theory (DFT) computational results, we synthesized FeCoN 8 -DAC and FeNiN 8 -DAC along with N-doped graphene and confirmed their structures with scanning transmission electron microscopy (STEM), X-ray photoelectron spectroscopy (XPS), X-ray absorption near-edge structure (XANES), extended X-ray absorption fine structure (EXAFS), and electron spin resonance (ESR). We verify experimentally the catalytic activities and find that FeNiN 8 -DAC has the low experimental overpotential of 0.39 V with a Tafel slope of 47 mVdec -1 . Based on these results, we propose a DFT-guided strategy to tune the charge transfer and spin population of the active site toward designing DACs for electrochemical ORR.

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

Understanding Selectivity for the Electrochemical Reduction of Carbon Dioxide to Formic Acid and Carbon Monoxide on Metal Electrodes

Increases in energy demand and in chemical production, together with the rise in CO 2 levels in the atmosphere, motivate the development of renewable energy sources. Electrochemical CO 2 reduction to fuels and chemicals is an appealing alternative to traditional pathways to fuels and chemicals due to its intrinsic ability to couple to solar and wind energy sources. Formate (HCOO – ) is a key chemical for many industries; however, greater understanding is needed regarding the mechanism and key intermediates for HCOO – production. This work reports a joint experimental and theoretical investigation of the electrochemical reduction of CO 2 to HCOO – on polycrystalline Sn surfaces, which have been identified as promising catalysts for selectively producing HCOO – . Our results show that Sn electrodes produce HCOO – , carbon monoxide (CO), and hydrogen (H 2 ) across a range of potentials and that HCOO – production becomes favored at potentials more negative than –0.8 V vs RHE, reaching a maximum Faradaic efficiency of 70% at –0.9 V vs RHE. Scaling relations for Sn and other transition metals are examined using experimental current densities and density functional theory (DFT) binding energies. While *COOH was determined to be the key intermediate for CO production on metal surfaces, we suggest that it is unlikely to be the primary intermediate for HCOO – production. Instead, *OCHO is suggested to be the key intermediate for the CO 2 RR to HCOO – transformation, and Sn’s optimal *OCHO binding energy supports its high selectivity for HCOO – . Lastly, these results suggest that oxygen-bound intermediates are critical to understand the mechanism of CO 2 reduction to HCOO – on metal surfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Accurate rates of the complex mechanisms for growth and dissolu-tion of minerals using a combination of rare event theories

Mineral growth and dissolution are often treated as occurring via a single, reversible process that governs the rate of reaction. We show that multiple, distinct intermediate states can occur during both growth and dissolution. Specifically, we have used metadynamics, a method to efficiently explore the free energy landscape of a system, coupled to umbrella sampling and reactive flux calculations, to examine the mechanism and rates of attachment and detachment of a barium ion onto a stepped, barite (BaSO4) surface. The activation energies calculated for the rate limiting reactions, which are different for attachment and detachment, precisely match those measured experimentally during both growth and dissolution. These results can potentially explain anomalous, non-steady state mineral reaction rates observed experimentally, and will enable the design of more efficient growth inhibitors and facilitate an understanding of the effect of impurities.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

Conversion of Syngas-Derived C2+ Mixed Oxygenates to C3-C5 Olefins over ZnxZryOz Mixed Oxides Catalysts

In this study we report on a ZnxZryOz mixed oxide type catalyst capable of converting a syngas-derived C2+ mixed oxygenate feedstock to isobutene-rich olefins. Aqueous model feed comprising of ethanol, acetaldehyde, acetic acid, ethyl acetate, methanol, and propanol was used as representative liquid product derived from a Rh-based mixed oxygenate synthesis catalyst. Greater than 50% carbon yield to C3-C5 mixed olefins was demonstrated when operating at 400-450oC and 1 atm. In order to rationalize formation of the products observed feed components were individually evaluated. Major constituents of the feed mixture (ethanol, acetaldehyde, acetic acid, and ethyl acetate) were found to produce isobutene-rich olefins. C-C coupling was also demonstrated for propanol feedstock - a minor constituent of the mixed oxygenate feed - producing branched C6 olefins, revealing scalability to alcohols higher than ethanol following an analogous reaction pathway. Using ethanol and propanol feed mixtures, cross-coupling reactions produced mixtures of C4, C5, and C6 branched olefins. The presence of H2 in the feed was found to facilitate hydrogenation of the ketone intermediates, thus producing straight chain olefins as byproducts. While activity loss from coking is observed complete catalyst regeneration is achieved by employing mild oxidation. For conversion of the mixed oxygenate feed a Zr/Zn ratio of 2.5 and a reaction temperature of 450oC provides the best balance of stability, activity, and selectivity. X-ray diffraction and scanning transmission electron microscopy analysis reveals the presence of primarily cubic phase ZrO2 and a minor amount of the monoclinic phase, with ZnO being highly dispersed in the lattice. The presence of ZnO appears to stabilize the cubic phase resulting in less monoclinic phase as the ZnO concentration increases. Infrared spectroscopy shows the mixed oxide acid sites are characterized as primarily Lewis type acidity. The direct relationship between isobutene production and the ratio of basic/acidic sites was demonstrated. An optimized balance of active sites for isobutene production from acetone was obtained with a basic/acidic site ratio of ~2. This technology for the conversion of aqueous mixtures of C2+ mixed oxygenates provides significant advantages over other presently studied catalysts in that its unique properties permit the utilization of a variety of feeds in a consistently selective manner.

biomass, catalyst, mixed oxides, ethanol, acetic a↗
DOE OSTI2019

Electrochemical C–H oxygenation and alcohol dehydrogenation involving Fe-oxo species using water as the oxygen source

High-valent iron-oxo complexes are key intermediates in C–H functionalization reactions. Herein, we report the generation of a (TAML)Fe-oxo species (TAML = tetraamido macrocyclic ligand) via electrochemical proton-coupled oxidation of the corresponding (TAML)Fe III –OH 2 complex. Cyclic voltammetry (CV) and spectroelectrochemical studies are used to elucidate the relevant (TAML)Fe redox processes and determine the predominant (TAML)Fe species present in solution during bulk electrolysis. Evidence for iron( IV ) and iron( V ) species is presented, and these species are used in the electrochemical oxygenation of benzylic C–H bonds and dehydrogenation of alcohols to ketones.

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

Communication: Polymer entanglement dynamics: Role of attractive interactions

The coupled dynamics of entangled polymers, which span broad time and length scales, govern their unique viscoelastic properties. To follow chain mobility by numerical simulations from the intermediate Rouse and reptation regimes to the late time diffusive regime, highly coarse grained models with purely repulsive interactions between monomers are widely used since they are computationally the most efficient. In this paper, using large scale molecular dynamics simulations, the effect of including the attractive interaction between monomers on the dynamics of entangled polymer melts is explored for the first time over a wide temperature range. Attractive interactions have little effect on the local packing for all temperatures T and on the chain mobility for T higher than about twice the glass transition T g . Finally, these results, across a broad range of molecular weight, show that to study the dynamics of entangled polymer melts, the interactions can be treated as pure repulsive, confirming a posteriori the validity of previous studies and opening the way to new large scale numerical simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Reconstruction of current profiles from external magnetic and MSE measurements on DIII-D

This work introduces a new current model into the EFIT code for plasma current profile reconstruction. Using this model, edge-localized current density profiles are reconstructed solely from external magnetic measurements. Quantitative comparisons show that edge current profiles obtained with the new current model align closely with those from kinetic equilibrium reconstruction. The new model enables current density reconstruction with fewer diagnostics than kinetic equilibrium reconstruction (Lao et al 1990 Nucl. Fusion 30 1035–49), demonstrating that edge-localized current density information can be obtained from external magnetic measurements only, without the help of kinetic profiles and internal diagnostics, and without using the bootstrap current model. Furthermore, with the constraints of external magnetic and MSE measurements, current profiles in full radius obtained from the new model are in good agreement with the results of kinetic equilibrium reconstruction, which not only improves the efficiency of current reconstruction but also helps avoid possible errors caused by different kinds of diagnoses. Possible applications are also discussed, and a brief analysis of the evolution of the full-radius current density is performed. Noticeable decreases in both the magnitude and gradient of the edge current around the time of ELM bursts are observed. Moreover, analysis of the full radius current density profiles ( ρ N = 0 − 1.0, ρN denotes to square root of the normalized toroidal flux) reveals that as the edge current changes, the inner current also changes following a sinusoidal-like pattern at almost all time slices during four type-I ELMs in discharge 161493. The current evolution in the inner region ( ρ N = 0.2 − 0.6) is synchronized with the boundary region ( ρ N = 0.89 − 1.0), while the intermediate region ( ρ N = 0.6 − 0.89) shows opposite behavior. This sinusoidal-like variations in full-radius current density profile indicates strong core-pedestal coupling, suggesting ELMs significantly affect core plasmas, though current changes manifest differently across radial regions.

EFIT↗
DOE OSTI2016

Surface nematic order in iron pnictides

Electronic nematicity plays an important role in iron-based superconductors. These materials have a layered structure and the theoretical description of their magnetic and nematic transitions has been well established in the two-dimensional approximation, i.e., when the layers can be treated independently. However, the interaction between iron layers mediated by electron tunneling may cause nontrivial three-dimensional behavior. Starting from the simplest model for orbital nematic in a single layer, we investigate the influence of interlayer tunneling on the bulk nematic order and a possible preemptive state where this order is only formed near the surface. In addition, we found that the interlayer tunneling suppresses the bulk nematicity, which makes favorable the formation of a surface nematic order above the bulk transition temperature. The purely electronic tunneling Hamiltonian, however, favors a nematic order parameter that alternates from layer to layer. The uniform bulk state typically observed experimentally may be stabilized by the coupling with the elastic lattice deformation. Depending on the strength of this coupling, we found three regimes: (i) surface nematic and alternating bulk order, (ii) surface nematic and uniform bulk order, and (iii) uniform bulk order without the intermediate surface phase. Lastly, the intermediate surface-nematic state may resolve the current controversy about the existence of a weak nematic transition in the compound BaFe 2 As 2-x P x .

36 MATERIALS SCIENCE↗
DOE OSTI2011

Top quark forward-backward asymmetry, flavor-changing neutral-current decays, and like-sign pair production as a joint probe of new physics

The anomaly of the top quark forward-backward asymmetry A{sub FB}{sup t} observed at the Tevatron can be explained by the t-channel exchange of a neutral gauge boson (Z{sup '}) which has sizable flavor-changing coupling for top and up quarks. This gauge boson can also induce the top quark flavor-changing neutral-current (FCNC) decays and the like-sign top pair production at the LHC. In this work, we focus on two models which predict such a Z', namely, the left-right model and the U(1){sub X} model, to investigate the correlated effects on A{sub FB}{sup t}, the FCNC decays t{yields}uV (V=g, Z, {gamma}) and the like-sign top pair production at the LHC. We also pay special attention to the most recently measured A{sub FB}{sup t} in the large top pair invariant mass region. We find that under the current experimental constraints both models can alleviate the deviation of A{sub FB}{sup t} and, meanwhile, enhance the like-sign top pair production to the detectable level of the LHC. We also find that the two models give different predictions for the observables and their correlations, and thus they may even be distinguished by jointly studying these top quark observables.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗