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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 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
NASA NTRS1990

Transition research opportunities at subsonic and transonic speeds

A number of opportunities available to experimentalists in the subsonic- and transonic-flow regime is discussed, including the needs for improving the quality of flow in wind tunnels and the techniques used to measure it. Attention is focused on uncertainties in transition data obtained in wind-tunnel experiments, methods of flow quality improvements, relationships between Reynolds-number effects and flow quality, spanwise pressure gradient, and active transition control. Advances in stability theory and Navier-Stokes simulations are outlined, along with measurement/instrument needs, advantages of momentum-thickness transition criteria, and the effects of laminar flow on the induced drag of a wing.

Bobbitt, Percy J.↗
NASA NTRSDate not supplied

Disorder to Order in Interface Patterns: Thermal Noise to Limit Cycle Transition in Dendrite Sidebranch Formation

Thin sample directional solidification experiments have been carried out in the model succinonitrile-camphor system to examine the origin of secondary branches in dendrite morphologies. Thermal noise at the dendrite tip creates interface instabilities which amplify to form sidebranches. This is accepted as the primary mode of sidebranching in dendritic growth from an undercooled melt and occurs in directional solidification of dendrites. The proposed limit cycle couples the growth of the tip with the initiation of the sidebranch. Directional solidification of curved interfaces is a driven dissipative system with the potential to form a limit cycle. Two sets of experiments were performed, the first holding velocity constant and evolving the gradient and the second imposing oscillating velocities around the natural period of sidebranching. Both experimental methods were found to characterize a transition from disordered sidebranching induced by thermal noise to ordered sidebranching produced by the limit cycle mechanisms. This is the first quantitative measurement of previously hypothesized limit cycle growth. These experiment sets have been quantitatively analyzed for dynamic behavior seen in limit cycles. High-quality data sets of the tip and instability enable the measurement of the FFT and analysis through a power spectrum. At low gradients, the sidebranches are found to be excited by thermal noise far away from the tip. As the gradient increases and velocity is held constant, the distance between the instability and tip decreases until limit cycle growth is found between the tip of the primary dendrite and the first forming sidebranch. An alternative to the deterministic limit cycles seen in experiments of gradient evolution is a limit cycle actively driven through the square wave oscillation of velocity. Crucial observations of the solidified microstructure conclude that this produced periodic interconnected bridges between the primary dendrites. This is a finding with potentially significant implications for commercial applications.

Trevor Lyons↗
DOE OSTI2014

HOW TO DETERMINE AN EXOMOON'S SENSE OF ORBITAL MOTION

We present two methods to determine an exomoon's sense of orbital motion (SOM), one with respect to the planet's circumstellar orbit and one with respect to the planetary rotation. Our simulations show that the required measurements will be possible with the European Extremely Large Telescope (E-ELT). The first method relies on mutual planet-moon events during stellar transits. Eclipses with the moon passing behind (in front of) the planet will be late (early) with regard to the moon's mean orbital period due to the finite speed of light. This ''transit timing dichotomy'' (TTD) determines an exomoon's SOM with respect to the circumstellar motion. For the 10 largest moons in the solar system, TTDs range between 2 and 12 s. The E-ELT will enable such measurements for Earth-sized moons around nearby Sun-like stars. The second method measures distortions in the IR spectrum of the rotating giant planet when it is transited by its moon. This Rossiter-McLaughlin effect (RME) in the planetary spectrum reveals the angle between the planetary equator and the moon's circumplanetary orbital plane, and therefore unveils the moon's SOM with respect to the planet's rotation. A reasonably large moon transiting a directly imaged planet like β Pic b causes an RME amplitude of almost 100 m s{sup –1}, about twice the stellar RME amplitude of the transiting exoplanet HD209458 b. Both new methods can be used to probe the origin of exomoons, that is, whether they are regular or irregular in nature.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Formation of hierarchically structured martensites in pure iron with ultrahigh strength and stiffness

Strong steels are primarily fabricated by introducing spatial obstacles (e.g., stacking faults and precipitates) that inhibit dislocation slips under stress to achieve high strength. However, for most low-carbon steels, such obstacles are difficult to form mainly because the martensitic transition is kinetically unfavorable by conventional methods, which precludes the attainment of high-strength materials in these steels with low solute contents. Here, we report an innovative high-pressure preparation of martensitic pure Fe with involving nano-effect, which leads to the formation of ultrastrong bulk iron with exceptionally high yield strength, ultimate strength, and hardness of 2.9 GPa, 3.7 GPa, and 9.0 GPa, respectively, exceeding those of high-speed steels. Such extraordinary mechanical properties are closely attributed to its high-density martensites with unique multiscale hierarchical structures formed due to complex phase transitions under pressure.

Science & Technology - Other Topics↗
DOE OSTI2024

Deciphering Photoinduced Catalytic Reaction Mechanisms in Natural and Artificial Photosynthetic Systems on Multiple Temporal and Spatial Scales Using X-ray Probes

Utilization of renewable energies for catalytically generating value-added chemicals is highly desirable in this era of rising energy demands and climate change impacts. Artificial photosynthetic systems or photocatalysts utilize light to convert abundant CO 2 , H 2 O, and O 2 to fuels, such as carbohydrates and hydrogen, thus converting light energy to storable chemical resources. Here, the emergence of intense X-ray pulses from synchrotrons, ultrafast X-ray pulses from X-ray free electron lasers, and table-top laser-driven sources over the past decades opens new frontiers in deciphering photoinduced catalytic reaction mechanisms on the multiple temporal and spatial scales. Operando X-ray spectroscopic methods offer a new set of electronic transitions in probing the oxidation states, coordinating geometry, and spin states of the metal catalytic center and photosensitizers with unprecedented energy and time resolution. Operando X-ray scattering methods enable previously elusive reaction steps to be characterized on different length scales and time scales. The methodological progress and their application examples collected in this review will offer a glimpse into the accomplishments and current state in deciphering reaction mechanisms for both natural and synthetic systems. Looking forward, there are still many challenges and opportunities at the frontier of catalytic research that will require further advancement of the characterization techniques.

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

Thermal self-oscillations in radiative heat exchange

We report the effect of relaxation-type self-induced temperature oscillations in the system of two parallel plates of SiO{sub 2} and VO{sub 2} which exchange heat by thermal radiation in vacuum. The non-linear feedback in the self-oscillating system is provided by metal-insulator transition in VO{sub 2}. Using the method of fluctuational electrodynamics, we show that under the action of an external laser of a constant power, the temperature of VO{sub 2} plate oscillates around its phase transition value. The period and amplitude of oscillations depend on the geometry of the structure. We found that at 500 nm vacuum gap separating bulk SiO{sub 2} plate and 50 nm thick VO{sub 2} plate, the period of self-oscillations is 2 s and the amplitude is 4 K, which is determined by phase switching at threshold temperatures of phase transition.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Competing polar phases in 2D ferroelectric transition metal thio- and selenophosphates

The aim of this Perspective is to provide an in-depth discussion of a certain class of 2D ferroelectrics that feature a van der Waals gap where more than one polar phase can exist energetically close to the ground state. Polar phases of interest can include different ferroelectric, antiferroelectric, and paraelectric phases, which can be transformed into each other through external stimuli, offering unprecedented control over polar material properties. With this level of control, important size limitations and integration problems can be overcome, and material platforms with tunable polar properties for multi-functional devices and sensors can be developed for the next generation of information and energy technologies. We highlight the co-existence of polar properties that have been found on local scales using advanced local characterization techniques as well as methods to control polar properties in transition metal thio-/selenophosphates. In conclusion, we give an overview of future challenges and opportunities in this emerging field of energetically close polar phases.

36 MATERIALS SCIENCE↗
DOE OSTI2024

ELECTRONIC STRUCTURE METHODS AND PROTOCOLS WITH APPLICATION TO DYNAMICS, KINETICS AND THERMOCHEMISTRY

Hydrocarbon combustion involves the reaction dynamics of a tremendous number of species beginning with many-component fuel mixtures and proceeding via a complex system of intermediates to form primary and secondary products. Combustion conditions corresponding to new advanced engines and/or alternative fuels rely increasingly on autoignition and low-temperature-combustion chemistry. In these regimes various transient radical species such as HO2, ROO·, ·QOOH, HCO, NO2, HOCO, and Criegee intermediates play important roles in determining the detailed as well as more general dynamics. A clear understanding and accurate representation of these processes is needed for effective modeling. Given the difficulties associated with making reliable experimental measurements of these systems, computation can play an important role in developing these energy technologies. Accurate calculations have their own challenges since even within the simplest dynamical approximations such as transition state theory, the rates depend exponentially on critical barrier heights and these may be sensitive to the level of quantum chemistry. Moreover, it is well-known that in many cases it is necessary to go beyond statistical theories and consider the dynamics. Quantum tunneling, resonances, radiative transitions, and non-adiabatic effects governed by spin-orbit or derivative coupling can be determining factors in those dynamics. Building upon progress made during a period of prior support through the DOE Early Career Program, this project combines developments in the areas of potential energy surface (PES) fitting and multistate multireference quantum chemistry to allow spectroscopically and dynamically/kinetically accurate investigations of key molecular systems (such as those mentioned above), many of which are radicals with strong multireference character and have the possibility of multiple electronic states contributing to the observed dynamics. An ongoing area of investigation is to develop general strategies for robustly convergent electronic structure theory for global multichannel reactive surfaces including diabatization of energy and other relevant surfaces such as dipole transition. Combining advances in ab initio methods with automated interpolative PES fitting allows the construction of high-quality PESs (incorporating thousands of high-level data) to be done rapidly through parallel processing on high-performance computing (HPC) clusters. In addition, new methods and approaches to electronic structure theory will be developed and tested through applications. This project will explore limitations in traditional multireference calculations (e.g., MRCI) such as those imposed by internal contraction, lack of high-order correlation treatment and poor scaling. Methods such as DMRG-based extended active-space CASSCF and various Quantum Monte Carlo (QMC) methods will be applied (including VMC/DMC and FCIQMC). Insight into the relative significance of different orbital spaces and the robustness of application of these approaches on leadership class computing architectures will be gained. Synergy with other components of this research program such as automated PES fitting and multireference quantum chemistry will be used to address challenges encountered by the standard approaches to computational thermochemistry (those being single-reference quantum chemistry and perturbative treatments of the anharmonic vibrational energy, which break down for some cases of electronic structure or floppy strongly coupled vibrational modes).

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS2025

PSE-Based Aerodynamic Flow Transition Prediction Using Automated Unstructured CFD Integration

Accurate, robust, and efficient prediction of transition in viscous flows is a significant challenge in computational fluid dynamics. We present a coupled, high-fidelity, iterative approach that leverages the FUN3D flow solver and the LASTRAC stability code to predict transition in low-disturbance environments, initiated by the linear growth of boundary-layer instability modes. Our method integrates the ability of FUN3D to compute mixed laminar-transitional-turbulent mean flows via transition-sensitized Reynolds-Averaged Navier-Stokes equations with the ability of LASTRAC to perform linear stability analysis, all within an automated framework that requires no intermediate user involvement. Unlike conventional frameworks that rely on classical stability theory or reduced-order metamodels, our approach employs the parabolized stability equations to provide more accurate and reliable estimates of disturbance growth for multiple instability mechanisms, including Tollmien-Schlichting, Kelvin-Helmholtz, and crossflow modes. By accounting for the effects of mean-flow nonparallelism as well as the surface curvature, this approach lays the foundation for improved N-factor correlations for transition onset prediction in a broad class of flows. We apply this method to three distinct flow configurations: 1) flow over a zero-pressure-gradient flat plate, 2) the NLF-0416 airfoil with both natural and separation-induced transitions, and 3) a 6:1 prolate spheroid, where transition is primarily driven by crossflow instability. For the two-dimensional cases, a formulated intermittency distribution is used to model the transition zone in between the laminar and fully turbulent flows. The results include comparisons with experimental measurements, similar numerical approaches, and transport-equations-based models, demonstrating good agreement in surface pressure coefficients, transition onset locations, and skin-friction coefficients for all three configurations. Besides contributing a couple of new insights into boundary-layer transition in these canonical cases, this study provides a powerful tool for transition modeling in both research and design applications in aerodynamics.

Transition Prediction↗
DOE OSTI2014

Computational Studies of Water-Exchange Rates around Aqueous Mg2+ and Be2+

The water-exchange mechanisms occurring around aqueous divalent Mg2+ and Be2+ ions were studied using molecular dynamics simulations and rate theory methods. Properties associated with the water-exchange process, such as ion-water potentials of mean force, time-dependent transmission coefficients, and rate constants, were examined along with transition rate theory and the reactive flux method, which includes the role of solvent friction. The effects of pressure on water-exchange rates and activation volumes also were studied. The simulated activation volume values and mechanism were different for Mg2+ and Be2+ because of the nature of their solvation shells. We found the agreement with experiments was improved up on solvent effects were taken into account. The Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences (BES), of the U.S. Department of Energy (DOE) funded this work. Battelle operates Pacific Northwest National Laboratory for DOE. The calculations were carried out using computer resources provided by BES.

Dang, Liem X.↗
DOE OSTI2023

Framework for phase transitions between the Maxwell and Gibbs constructions

By taking the nucleon-to-quark phase transition within a neutron star as an example, we present a thermodynamically consistent method to calculate the equation of state of ambient matter so that transitions that are intermediate to those of the familiar Maxwell and Gibbs constructions can be described. This method does not address the poorly known surface tension between the two phases microscopically (as, for example, in the calculation of the core pasta phases via the Wigner-Seitz approximation) but instead combines the local and global charge neutrality conditions characteristic of the Maxwell and Gibbs constructions, respectively. Overall charge neutrality is achieved by dividing the leptons to those that obey local charge neutrality (Maxwell) and those that maintain global charge neutrality (Gibbs). The equation of state is obtained by using equilibrium constraints derived from minimizing the total energy density. The results of this minimization are then used to calculate neutron star mass-radius curves, tidal deformabilities, equilibrium and adiabatic sound speeds, and nonradial g-mode oscillation frequencies for several intermediate constructions. Various quantities of interest transform smoothly from their Gibbs structures to those of Maxwell as the local-to-total electron ratio η, introduced to mimic the hadron-to-quark interface tension from 0 (Gibbs) to ∞ (Maxwell), is raised from 0 to 1. As a result, a notable exception is the g-mode frequency for the specific case of η = 1 for which a gap appears between the quark and hadronic branches.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2008

Near-infrared Variability in the 2MASS Calibration Fields: A Search for Planetary Transit Candidates

The Two Micron All Sky Survey (2MASS) photometric calibration observations cover approximately 6 square degrees on the sky in 35 'calibration fields,' each sampled in nominal photometric conditions between 562 and 3692 times during the 4 years of the 2MASS mission. We compile a catalog of variables from the calibration observations to search for M dwarfs transited by extrasolar planets. We present our methods for measuring periodic and nonperiodic flux variability. From 7554 sources with apparent K(sub s) magnitudes between 5.6 and 16.1, we identify 247 variables, including extragalactic variables and 23 periodic variables. We have discovered three M dwarf eclipsing systems, including two candidates for transiting extrasolar planets.

statistical methods↗
DOE OSTI2026

Joint Optimization of Multimodal Transit Frequency and Shared Autonomous Vehicle Fleet Size with Hybrid Metaheuristic and Nonlinear Programming

Shared autonomous vehicles (SAVs) bring competition to traditional transit services but redesigning multimodal transit network can utilize SAVs as feeders to enhance service efficiency and coverage. This paper presents an optimization framework for the joint multimodal transit frequency and SAV fleet size problem, a variant of the transit network frequency setting problem. The objective is to maximize total transit ridership (including SAV-fed trips and subtracting boarding rejections) across multiple time periods under budget constraints, considering endogenous mode choice (transit, point-to-point SAVs, driving) and route selection, while allowing for strategic route removal by setting frequencies to zero. Due to the problem’s non-linear, non-convex nature and the computational challenges of large-scale networks, we develop a hybrid solution approach that combines a metaheuristic approach (particle swarm optimization) with nonlinear programming for local solution refinement. To ensure computational tractability, the framework integrates analytical approximation models for SAV waiting times based on fleet utilization, multimodal network assignment for route choice, and multinomial logit mode choice behavior, bypassing the need for computationally intensive simulations within the main optimization loop. Applied to the Chicago metropolitan area’s multimodal network, our method illustrates a 33.3% increase in transit ridership through optimized transit route frequencies and SAV integration, particularly enhancing off-peak service accessibility and strategically reallocating resources.

Ng, Max↗
DOE OSTI2022

Between Harmonic Crystal and Glass: Solids with Dimpled Potential-Energy Surfaces Having Multiple Local Energy Minima

Solids with dimpled potential-energy surfaces are ubiquitous in nature and, typically, exhibit structural (elastic or phonon) instabilities. Dimpled potentials are not harmonic; thus, the conventional quasiharmonic approximation at finite temperatures fails to describe anharmonic vibrations in such solids. At sufficiently high temperatures, their crystal structure is stabilized by entropy; in this phase, a diffraction pattern of a periodic crystal is combined with vibrational properties of a phonon glass. As temperature is lowered, the solid undergoes a symmetry-breaking transition and transforms into a lower-symmetry phase with lower lattice entropy. Here, we identify specific features in the potential-energy surface that lead to such polymorphic behavior; we establish reliable estimates for the relative energies and temperatures associated with the anharmonic vibrations and the solid–solid symmetry-breaking phase transitions. We show that computational phonon methods can be applied to address anharmonic vibrations in a polymorphic solid at fixed temperature. To illustrate the ubiquity of this class of materials, we present a range of examples (elemental metals, a shape-memory alloy, and a layered charge-density-wave system); we show that our theoretical predictions compare well with known experimental data.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Dual functionality of over-lithiated NMC for high energy silicon-based lithium-ion batteries

Owing to their high specific capacity and suitably low operating potential, silicon-based anodes are an attractive alternative to graphite in next-generation lithium-ion batteries. However, silicon anodes suffer from low initial coulombic efficiency and fast capacity decay, limiting their widespread application. Pre-lithiation strategies are highly appealing to compensate for irreversible active lithium loss and to boost the cell energy density. In this work, we maximize the cell energy density by direct pre-lithiation of the NMC (LiNi 0.5 Mn 0.3 Co 0.2 O 2 ) cathode to Li 1+x NMCO 2 without introducing inactive deadweight to either electrode. First, we demonstrate that Li 1+x NMCO 2 can be synthesized chemically, via reaction between NMC and lithium napthalide, and electrochemically. The NMC cathode is tolerant of a one-time over-lithiation up to 60 mA h g NMC -1 , giving capacity retention on par with untreated NMC in half cell electrochemical cycling. Using synchrotron X-ray absorption spectroscopy (ex situ) and diffraction (in situ), we demonstrate that higher amounts of over-lithiation lead to local structure distortion – driven by transition metal reduction to Jahn–Teller active Mn 3+ and Co 2+ – as well as bulk structural hysteresis during over-lithiation and layer “buckling” that increases the amount of lithium extracted from the structure in the charged state. The Li 1+x NMCO 2 with low-to-moderate over-lithiation capacity (23, 46, and 70 mA h g NMC -1 ) is proven to be a highly effective dual-purpose lithium source and cathode material in full cell tests with a commercially relevant Si–graphite anode. These cells show higher capacity, superior cycle life, and improved coulombic efficiencies when compared to those with stoichiometric NMC cathodes. Finally, this study introduces a new and simple method to pre-lithiate layered transition metal oxide cathodes, opening up new possibilities for the development of high energy density lithium-ion batteries with next-generation anodes.

25 ENERGY STORAGE↗
DOE OSTI2016

CORRELATIONS BETWEEN COMPOSITIONS AND ORBITS ESTABLISHED BY THE GIANT IMPACT ERA OF PLANET FORMATION

The giant impact phase of terrestrial planet formation establishes connections between super-Earths’ orbital properties (semimajor axis spacings, eccentricities, mutual inclinations) and interior compositions (the presence or absence of gaseous envelopes). Using N -body simulations and analytic arguments, we show that spacings derive not only from eccentricities, but also from inclinations. Flatter systems attain tighter spacings, a consequence of an eccentricity equilibrium between gravitational scatterings, which increase eccentricities, and mergers, which damp them. Dynamical friction by residual disk gas plays a critical role in regulating mergers and in damping inclinations and eccentricities. Systems with moderate gas damping and high solid surface density spawn gas-enveloped super-Earths with tight spacings, small eccentricities, and small inclinations. Systems in which super-Earths coagulate without as much ambient gas, in disks with low solid surface density, produce rocky planets with wider spacings, larger eccentricities, and larger mutual inclinations. A combination of both populations can reproduce the observed distributions of spacings, period ratios, transiting planet multiplicities, and transit duration ratios exhibited by Kepler super-Earths. The two populations, both formed in situ, also help to explain observed trends of eccentricity versus planet size, and bulk density versus method of mass measurement (radial velocities versus transit timing variations). Simplifications made in this study—including the limited time span of the simulations, and the approximate treatments of gas dynamical friction and gas depletion history—should be improved on in future work to enable a detailed quantitative comparison to the observations.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1980

A new asymptotic method for jump phenomena

Physical phenomena involving rapid and sudden transitions, such as snap buckling of elastic shells, explosions, and earthquakes, are characterized mathematically as a small disturbance causing a large-amplitude response. Because of this, standard asymptotic and perturbation methods are ill-suited to these problems. In the present paper, a new method of analyzing jump phenomena is proposed. The principal feature of the method is the representation of the response in terms of rational functions. For illustration, the method is applied to the snap buckling of an elastic arch and to a simple combustion problem.

Reiss, E. L.↗
DOE OSTI2022

Determination of transition metal ions in fossil fuel associated wastewaters using chelation ion chromatography

Here, this study outlines the development and subsequent validation of a method using chelation ion chromatography (CIC) pretreatment followed by traditional ion chromatography (IC) and post column UV/vis detection to measure transition metals in fossil fuel wastewaters, such as oil & gas (O&G) brines and coal mine drainage (CMD) waters. Measurement of transition metals is often an important characterization step in the research of environmental and energy systems. IC represents one way to measure these metals with the advantages of being versatile, simple and relatively low cost compared to other analytical methods. However, high concentrations of alkali and alkaline earth metals present in fossil fuel wastewaters will decrease IC detectability of transition metals in these waters. In this study, a CIC method was developed for the analysis of transition metal ions (Fe 3+ , Cu 2+ , Ni 2+ , Zn 2+ , Co 2+ , Mn 2+ , and Fe 2+ ) in fossil fuel associated wastewaters such as Appalachian CMD and O&G wastewaters from the Permian and Bakken shale basins in the United States. CIC system incorporated an on-line chelator column (e.g., the MetPac CC-1) with high selectivity for transition metals over alkali and alkaline earth metals for salt matrix removal prior to transition metal separation and detection. Additional method developments also included acidifying all samples to 2% v/v HCl and using gradient elution rather than isocratic. The recoverability of transition metals in simple salt solutions commonly found in CMD and brine samples (e.g. NaCl, Na 2 SO 4 , CaCl 2 ) using CIC was evaluated and compared to that using traditional IC. Our results found that the CIC system significantly improved transition metal recoveries for samples in 10,000 mg/L CaCl 2 matrix, reaching 87%-108% recovery for all analytes, as opposed to 2-323% recovery in traditional IC. The limits of detection in this study achieved 10.09 – 161.2 μg/L, comparable to reported values in similar IC studies. The developed method was also verified with certified water samples, resulting in 89% - 111% recoveries in samples with higher analyte concentrations (i.e. >4x the LoDs). The developed method achieved 87% -112% recoveries for most analytes in CMD samples and 72%-138% recoveries for Bakken shale samples, relative to ICP-MS values. Overall, the current IC method can be a very good screening tool for fast and cheap analysis for transition metals at mg/L level, to facilitate selection of samples for more detailed ICP-MS analysis.

01 COAL, LIGNITE, AND PEAT↗