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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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
NASA NTRS1989

On the Nature of Navier-stokes Turbulence

Several turbulent and nonturbulent solutions of the Navier-Stokes equations are obtained. The unaveraged equations are used numerically in conjunction with tools and concepts from nonlinear dynamics, including time series, phase portraits, Poincare sections, largest Liapunov exponents, power spectra, and strange attractors. Initially neighboring solutions for a low-Reynolds-number fully developed turbulence are compared. The solutions, separate exponentially with time, having a positive Liapunov exponent. Thus the turbulence is characterized as chaotic. In a search for solutions which contrast with the turbulent ones, the Reynolds number is reduced. Several qualitatively different flows are noted. These are, fully chaotic, complex period, weakly chaotic, simple periodic, and fixed-point. Of these, only the fully chaotic flows are classified as turbulent. Those flows have both a positive Liapunov exponent and Poincare sections without pattern. By contrast, the weakly chaotic flows have some pattern in their Poincare sections. The fixed-point and periodic flows are nonturbulent, since turbulence, is both time-dependent and aperiodic. Turbulent solutions are obtained in which energy cascades from large to small-scale motions. In general, the spectral energy transfer takes place between wavenumber bands that are considerably separated. The special transfer can occur either as a result of nonlinear turbulence self-interaction or by interaction of turbulence with mean gradients. Turbulent systems are compared with those studied in kinetic theory. The two types of systems are fundamentally different (continuous and dissipative as opposed to discrete and conservative), but there are similarities. For instance, both are nonlinear and show sensitive dependence on initial conditions. Also, the turbulent and molecular stress tensors are identical if the macroscopic velocities for the turbulent stress are replaced by molecular velocities.

Deissler, Robert G.↗
NASA NTRS1990

Electron energetics in the inner coma of Comet Halley

A quasi-two-dimensional model of the spatial and energy distribution of electrons in the inner coma of Comet Halley has been constructed from a spherically symmetric ion density profile based on Giotto measurements, using the two-stream electron transport method and the time-dependent electron energy equation. A sharp jump in the electron temperature was found to be present at a cometocentric distance of about 15,000 km. This thermal boundary separates an inner region where cooling processes are dominant from an outer region where heat transport is more important. Both thermal and suprathermal electron populations exist inside the thermal boundary with comparable kinetic pressures. Outside the thermal boundary, a cloud electron population does not exist, and the electrons are almost isothermal along the magnetic field lines.

Gan, LU↗
DOE OSTI2023

Long‐Range Confinement‐Driven Enrichment of Surface Oxygen‐Relevant Species Promotes C−C Electrocoupling in CO 2 Reduction

Abstract CO 2 reduction is a highly attractive route to transform CO 2 into useful feedstocks, of which C 2 products are more desired than C 1 , yet face high kinetic barriers of C−C electrocoupling. Here, the engineering of pore‐enabled local confinement reaction environments is reported for tuning the enrichment of surface‐adsorbed oxygen‐relevant species and the establishment of their pronounced benefits in promoting C−C coupling over oxide‐derived Cu‐based catalysts. A new approach of utilizing the microphase separation of a block copolymer is developed to fabricate bicontinuous mesoporous CuO nanofibers (CuO‐BPNF). The enhanced confinement from long‐range mesochannels enables the adsorption of OH ad /O ad on the Cu surface at a wide negative potential range of −0.7 – −1.3 V in CO 2 reduction, which cannot be achieved over conventional deficient and short‐range pores. Constant‐potential DFT calculations reveal that the surface‐bound oxygen species weakens *CO affinity with the Cu (111) surface and lowers the kinetic barriers for both *CO−CO dimerization and *CO hydrogenation to enable *CO−CHO coupling. Accordingly, a CO 2 ‐to‐C 2 Faradaic efficiency of 74.7% over CuO‐BPNF is shown, significantly larger than counterparts with conventional pores. This work offers a general design principle of confinement engineering to manage the adsorption of reactive species for steering reaction pathways in interfacial catalysis.

Chemistry↗
DOE OSTI2023

In situ amplification of spin echoes within a kinetic inductance parametric amplifier

The use of superconducting microresonators together with quantum-limited Josephson parametric amplifiers has enhanced the sensitivity of pulsed electron spin resonance (ESR) measurements by more than four orders of magnitude. So far, the microwave resonators and amplifiers have been designed as separate components due to the incompatibility of Josephson junction–based devices with magnetic fields. This has produced complex spectrometers and raised technical barriers toward adoption of the technique. Here, we circumvent this issue by coupling an ensemble of spins directly to a weakly nonlinear and magnetic field–resilient superconducting microwave resonator. We perform pulsed ESR measurements with a 1-pL mode volume containing 6 × 10 7 spins and amplify the resulting signals within the device. When considering only those spins that contribute to the detected signals, we find a sensitivity of 2.8 x 10 3 spins / $\sqrt{Hz}$ for a Hahn echo sequence at a temperature of 400 mK. In situ amplification is demonstrated at fields up to 254 mT, highlighting the technique’s potential for application under conventional ESR operating conditions.

42 ENGINEERING↗
DOE OSTI2021

Preferential Direction of Electron Transfers at a Dye–Metal Oxide Interface with an Insulating Fluorinated Self-Assembled Monolayer and MgO

Slowing non-desirable electron transfer reactions at metal oxide-dye interfaces is important for many technologies. Specifically, after an interfacial photoinduced charge separation event at a metal oxide-dye interface, it is critically important to limit the rate of electron transfer reactions back to sensitizers and to limit electron transfer reactions between the electrolyte and the metal oxide. Ruthenium-based dyes at metal oxide interfaces are widely used in many fields; however, these dyes often have poor surface insulation resulting in fast recombination kinetics with transition metal-based redox shuttles in an electrolyte. This work explores two semiconductor surface modification strategies designed to minimize recombination events of electrons in TiO 2 with oxidized redox shuttles using a fluorinated siloxane insulator (PFTS) and a metal oxide insulator (MgO) with a well-known Ru dye, B11. Additionally, the influence of these treatments on the rate and duration of photoinduced interfacial charge separation at the TiO 2 -dye interface was examined. The TiO 2 -dye-redox shuttle systems were studied via dye-sensitized solar cell current-voltage curve, incident photon-to-current conversion efficiency, small-modulated photovoltage transient, time-correlated single photon counting, and transient absorption spectroscopy measurements. MgO was found to decrease the rate of the electron transfer reaction from the metal oxide to the electrolyte, decrease the rate of the electron transfer reaction to the oxidized dye from TiO 2 , increase the electron transfer reaction rate from a reduced redox shuttle to an oxidized dye, and decrease the electron injection rate from the photoexcited dye to TiO2. Interestingly, PFTS was found to desirably improve on these rates relative to MgO or untreated TiO 2 . Here, a model based on electrostatic interactions is presented to explain the exceptional behavior of PFTS with DFT computational analysis of PFTS supporting this model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

SCExAO/MEC and CHARIS Discovery of a Low-mass, 6 au Separation Companion to HIP 109427 Using Stochastic Speckle Discrimination and High-contrast Spectroscopy

We report the direct imaging discovery of a low-mass companion to the nearby accelerating A star, HIP 109427, with the Subaru Coronagraphic Extreme Adaptive Optics (SCExAO) instrument coupled with the Microwave Kinetic Inductance Detector Exoplanet Camera (MEC) and CHARIS integral field spectrograph. CHARIS data reduced with reference star point spread function (PSF) subtraction yield 1.1–2.4 μm spectra. MEC reveals the companion in Y and J band at a comparable signal-to-noise ratio using stochastic speckle discrimination, with no PSF subtraction techniques. Combined with complementary follow-up L {sub p} photometry from Keck/NIRC2, the SCExAO data favors a spectral type, effective temperature, and luminosity of M4–M5.5, 3000–3200 K, and log{sub 10}(L/L{sub ⊙})=−2.28{sub −0.04}{sup +0.04}, respectively. Relative astrometry of HIP 109427 B from SCExAO/CHARIS and Keck/NIRC2, and complementary Gaia–Hipparcos absolute astrometry of the primary favor a semimajor axis of 6.55{sup +3.0} {sub −0.48} au, an eccentricity of 0.54{sub −0.15}{sup +0.28}, an inclination of 66.7{sub −14}{sup +8.5} degrees, and a dynamical mass of 0.280{sub −0.059}{sup +0.18} M {sub ⊙}. This work shows the potential for extreme AO systems to utilize speckle statistics in addition to widely used postprocessing methods to directly image faint companions to nearby stars near the telescope diffraction limit.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Interpenetrated Structures for Enhancing Ion Diffusion Kinetics in Electrochemical Energy Storage Devices

The architectural design of electrodes offers new opportunities for next-generation electrochemical energy storage devices (EESDs) by increasing surface area, thickness, and active materials mass loading while maintaining good ion diffusion through optimized electrode tortuosity. However, conventional thick electrodes increase ion diffusion length and cause larger ion concentration gradients, limiting reaction kinetics. We demonstrate a strategy for building interpenetrated structures that shortens ion diffusion length and reduces ion concentration inhomogeneity. This free-standing device structure also avoids short-circuiting without needing a separator. The feature size and number of interpenetrated units can be adjusted during printing to balance surface area and ion diffusion. Starting with a 3D-printed interpenetrated polymer substrate, we metallize it to make it conductive. This substrate has two individually addressable electrodes, allowing selective electrodeposition of energy storage materials. Using a Zn//MnO 2 battery as a model system, the interpenetrated device outperforms conventional separate electrode configurations, improving volumetric energy density by 221% and exhibiting a higher capacity retention rate of 49% compared to 35% at temperatures from 20 to 0 °C. Our study introduces a new EESD architecture applicable to Li-ion, Na-ion batteries, supercapacitors, etc.

25 ENERGY STORAGE↗
DOE OSTI2020

Self-sustaining sound in collisionless, high- β plasma

Using analytical theory and hybrid-kinetic numerical simulations, we demonstrate that, in a collisionless plasma, long-wavelength ion-acoustic waves (IAWs) with amplitudes $δn/n_0≳2/β$ (where $β\gg1$ is the ratio of thermal to magnetic pressure) generate sufficient pressure anisotropy to destabilize the plasma to firehose and mirror instabilities. These kinetic instabilities grow rapidly to reduce the pressure anisotropy by pitch-angle scattering and trapping particles, respectively, thereby impeding the maintenance of Landau resonances that enable such waves’ otherwise potent collisionless damping. The result is wave dynamics that evince a weakly collisional plasma: the ion distribution function is near-Maxwellian, the field-parallel flow of heat resembles its Braginskii form (except in regions where large-amplitude magnetic mirrors strongly suppress particle transport), and the relations between various thermodynamic quantities are more ‘fluid-like’ than kinetic. A nonlinear fluctuation–dissipation relation for self-sustaining IAWs is obtained by solving a plasma-kinetic Langevin problem, which demonstrates suppressed damping, enhanced fluctuation levels and weakly collisional thermodynamics when IAWs with $δn/n_0≳2/β$ are stochastically driven. We investigate how our results depend upon the scale separation between the wavelength of the IAW and the Larmor radius of the ions, and discuss briefly their implications for our understanding of turbulence and transport in the solar wind and the intracluster medium of galaxy clusters.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Mixed gases in compressed cylinders: some popular misconceptions and explanations

Many industrial applications and scientific investigations require gaseous premixes. These are generally available in compressed gas cylinders from commercial vendors. Despite many decades of working knowledge with compressed premixed gases, various individuals from the production plants have expressed concerns regarding the ability of the gases to remain mixed in storage and delivery. In this brief tutorial, we show the mathematics and physics that underwrite our confidence in the use of premixed gases as we explain the following: The conditions in which separation of gases due to gravity is of practical concern; The conditions for preferential extraction of lighter gases from premixed gas tank; The time length necessary for homogeneous mixing of gases by molecular kinetics.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Hydration Mechanisms in Nanoparticle Interaction and Surface Energetics

Work on the project advanced molecular level understanding, prediction and control of nanoscale hydration in salt solutions under electric stimuli or ionic patterning. Permeation of nanoporous electrodes at preset voltage underlies the function of ultracapacitors. Transitory regulation of wetting in nanoporous media by electric field spans an array of applications in materials, energy storage, and separation sciences. The physically related modulation of nanoparticle solubility by surface charges can significantly extend the range of the nanomaterial applications, improve processing techniques, and potentially alleviate environmental concerns. Pore/solution equilibria, and activated kinetics of liquid gating by nanoconfined electrolytes are challenging problems at the forefront of experimental and theoretical research. Addressing these problems from a molecular perspective required the development of state-of-the-art simulation algorithms in statistical mechanics to capture complex processes in open systems under electric control. Parallel studies of wetting and dispersibility of polar and ionizing particles aim to uncover predictive relations between electrowetting, chemical functionalization, and geometry of nanomaterial particles. By nonequilibrium dynamic modeling, we elucidated electrolyte flow in nanochanels and associated electrokinetic energy conversion. Research on the program provided training opportunities for the next generation of scientists in computational chemistry. Insights, and methods from the project implicate broad segment of researchers in energy and nanosciences, materials and surface chemistry.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

An experimental and chemical kinetic modeling study of 4-butoxyheptane combustion

Here, the combustion kinetics of a novel oxygenated bioblendstock for diesel, 4-butoxyheptane (4-BH), was investigated experimentally using a flow reactor and a heated, high-pressure shock tube. The flow reactor experiments employed oxygen as the oxidizer and helium as the diluent with oxidation conducted at atmospheric pressure and 10 bar for temperatures from 400 to 1000 K at 20-K intervals. The fuel, oxidizer, and diluent flow rates were varied at different temperatures to maintain a constant initial fuel mole fraction of 1000 ppm, with stoichiometric equivalence ratio, and a residence time of 2.0 s. The reacted gas was fed to two separate GC systems that could qualitatively and quantitatively detect product species. Additionally, real fuel-air ignition delay time (IDT) data were collected using a heated, high-pressure shock-tube facility. Fuel lean (φ = 0.5) and stoichiometric (φ = 1.0) mixtures were investigated at 10 atm as well as at 30 atm for the fuel lean case for temperatures between 847 and 1259 K. A detailed chemical kinetics mechanism was developed to model the product distribution from the flow reactor and IDTs from the shock tube. The proposed model was able to predict the double NTC behavior in flow reactor experiments reasonably well. Model predictions at low temperatures were observed to be highly sensitive to the rate constants of ketohydroperoxide (KHP) decomposition in the case of the OOH group in α position which were modeled based on existing literature studies on ethers. It was noted that in the absence of theoretical or experimental studies, the rate constants for KHP decomposition used in the literature were empirically set. Additional studies are required to address the gap in model prediction obtained in this study and to reduce the uncertainty in kinetics models for ether oxidation. Predicted product concentrations and IDTs showed some quantitative agreement with experimental data, but the overall reactivity of the IDTs is underpredicted. Additionally, significant deviation is observed for the IDT results at 10 atm for the stoichiometric case with minor deviations for the other cases. The reaction pathways to the missing products were then further analyzed theoretically through quantum-mechanical calculations.

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

Structure–Function Relationships in Sequence-Controlled Copolymers for Rare Earth Element Chelation

The ability to tune material function through primary sequence is a defining feature of biological macromolecules, allowing precise control over structure and target interactions in complex aqueous environments. However, translating sequence–structure–function relationships to synthetic macromolecules is challenging due to their dispersity in sequence, conformation, and composition. Here, we report systematic studies of amphiphilic polymer chelators designed to probe how composition and patterning influence binding affinity and selectivity for rare earth elements (REEs), a series of technologically relevant metals with challenging separation profiles. A library of copolymers varying hydrophobic monomer composition and patterning was synthesized via reversible addition–fragmentation chain transfer (RAFT) polymerization, spanning statistical, gradient, and block architectures. REE binding was quantified using a high-throughput colorimetric assay, and reconstruction of polymer ensembles using kinetic stochastic simulations enabled quantitative comparisons of sequence heterogeneity, linking local monomer colocalization to emergent REE binding. Further, we investigated the role of different hydrophobic comonomers in tuning metal coordination, with binding trends linked to structural features that influence binding site desolvation. Complementary dynamic light scattering (DLS) and small-angle X-ray scattering (SAXS) measurements showed that both polymer and monomer architecture modulate metal-induced conformational changes, and that multichain assembly behavior emerges beyond critical hydrophobic thresholds. Sequence control also altered REE selectivity, with nonmonotonic differences observed across compositionally identical polymers with different sequence architectures. Together, these findings establish design principles that connect polymer sequence and structure to binding performance, guiding the design of macromolecular chelators with enhanced affinity and selectivity for applications in separations, sensing, and catalysis.

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

Zeolite Membrane Reactor for Pre-Combustion Carbon Dioxide Capture (Final Scientific/Technical Report)

Water-gas shift (WGS) reaction followed by carbon dioxide (CO 2 ) separation is a critical step in the integrated gasification combined cycle (IGCC) process for fossil-fuel-fired electrical power generation with CO 2 capture. To intensify the IGCC process hydrogen-permselective zeolite membrane reactor offers promise to replace the conventional energy-intensive fixed-bed reactors and solvent-based CO 2 capture units. The objectives of this project were to develop a bench-scale zeolite membrane reactor (total membrane area: 932 cm 2 for a 21-tube membrane bundle) for the water-gas-shift reaction of raw syngas from an oxygen-blown coal-gasifier for H 2 production with simultaneous CO 2 separation at the capability of about 2 kilograms H 2 per day (equivalent to 2 kW IGCC power plant) and to demonstrate significant progress toward achieving overall performance goal of 90% CO 2 capture rate with 95% CO 2 purity at the cost of electricity 30% less than the baseline carbon capture approaches. This report summarizes results obtained in this project on scaling up the zeolite membrane reactor by a factor of 200 in membrane area, tests of the bench-scale zeolite membrane reactor for the water-gas-shift reaction at high temperature and high-pressure, and techno-economic analysis of the integration of the zeolite membrane reactor in IGCC power plant for the electrical generation with CO 2 capture. With effective pore modification by catalytic cracking deposition of MDES (methyldiethoxysilane), fabrication of MFI-type zeolite membranes was successfully scaled-up from a lab-scale disk type to bench-scale multiple-tube bundles on low-cost alumina supports. A Co-Mo based sour shift catalyst was evaluated and used in the zeolite membrane reactors for water-gas-shift reaction. The reaction kinetic and gas-permeation equations were developed and employed in mathematic models to guide/predict experiments/performance of zeolite membrane reactors for water-gas shift reaction. Multiple-tube zeolite membrane bundles and reactors were designed, fabricated and tested for gas separation and water-gas-shift reactions with real raw syngas from a coal-fired gasifier operated at high temperature and pressure. The zeolite membrane reactors demonstrated good long-term thermal and chemical stability and constant H 2 permeance (>300 GPU) together with a Knudsen selectivity (~4.7) for H 2 over CO 2 in the field test (cumulative time >28 hours) with high-sulfur coal-derived syngas. The zeolite-membrane-reactor integrated IGCC process was designed using the performance experimentally measured by the University of Cincinnati team with a single-tube zeolite membrane reactor that offers a CO conversion >98% with more than 90% of CO 2 and H 2 captured. With the above integrative approaches, a techno-economic analysis for a cost-benefit comparison was performed to uncover features that determine the power output, capital expenditure, operating expenditure, cost of electricity and cost of CO 2 capture in a 550-MW zeolite-membrane-reactor integrated IGCC process. The integration of the zeolite membrane reactor in IGCC could provide a significant reduction of 80% and 27% in the power consumption for Selexol™ Acid Gas Removal and CO 2 compression, respectively, which lowers the total auxiliary power consumption by 12.5%. However, the low pressure required at permeate stream for maintaining the driving force of hydrogen permeation through the zeolite membrane costs a huge power in permeate compressor, compensating the power consumption reduction achieved with the membrane reactor. Thus, for coal-fired IGCC for electricity generation with 90% CO 2 captured, the integration of the membrane reactor could provide a CO conversion ~99% and a significant drop in cost-of-electricity using zeolite membrane with H 2 permeance >600 GPU and the H 2 /CO 2 selectivity over 70.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2022

Chemical transformations and transport phenomena at interfaces

Abstract Interfaces, the boundary that separates two or more chemical compositions and/or phases of matter, alters basic chemical and physical properties including the thermodynamics of selectivity, transition states, and pathways of chemical reactions, nucleation events and phase growth, and kinetic barriers and mechanisms for mass transport and heat transport. While progress has been made in advancing more interface‐sensitive experimental approaches, their interpretation requires new theoretical methods and models that in turn can further elaborate on the microscopic physics that make interfacial chemistry so unique compared to the bulk phase. In this review, we describe some of the most recent theoretical efforts in modeling interfaces, and what has been learned about the transport and chemical transformations that occur at the air–liquid and solid–liquid interfaces. This article is categorized under: Structure and Mechanism > Reaction Mechanisms and Catalysis Structure and Mechanism > Computational Materials Science Software > Quantum Chemistry Software > Simulation Methods

Hao, Hongxia↗
DOE OSTI2020

Controlling Ion Coordination Structure and Diffusion Kinetics for Optimized Electrode-Electrolyte Interphases and High Performance Si Anodes

The cycling performance of batteries is largely determined by electrode-electrolyte interphase associated with the chemical and electrochemical properties of electrolyte salts and solvents. In this work, we used a localized high concentration electrolyte (LHCE) that enables high performance of Si anodes as a model system and investigated the scientific mechanism behind the optimization of electrolyte. The correlation between electrode (cathode/anode)-electrolyte interphase and ion coordination structure and diffusion kinetics were elucidated systematically. Among all the LHCEs tested, the one with 1.8M LiFSI concentration and 1:2 molar ratio of carbonate solvents and fluorinated diluents has the highest proportion of solvent-separated ion pairs and contact ion pairs and fastest ion diffusion. It enables the most stable electrode-electrolyte interphase and hence the best Si anode performance. These results reveal the fundamental mechanism behind the stability of LHCEs and provide guidance on the new electrolyte design for Si anodes and other battery systems.

Jia, Haiping↗
NASA NTRS1986

Interaction of two collisionless shocks

Kinetic simulations of the interaction between two collisionless shocks are presented. During the collision of two perpendicular shocks, the shock electromagnetic field structures pass through each other, while the previously shocked ions are kept separate by the electric field arising in the collision. When two supercritical shocks collide, a fraction of ions are accelerated up to an order of magnitude in energy by first being reflected at one shock, then interacting with the electric fields of the other shock.

Cargill, P. J.↗
NASA NTRS1988

The mean flow structure around and within a turbulent junction or horseshoe vortex. I - The upstream and surrounding three-dimensional boundary layer

An experimental study of the mean flow structure upstream, around, and in a turbulent junction or horseshoe vortex is presented for the case of an incompressible subsonic flow. Mean velocity field and turbulent kinetic energy field measurements (obtained with hot film anemometry) and local wall shear stress measurements are used to monitor the upstream and surrounding three-dimensional turbulent boundary layer-like flow away from separation. Freestream or edge velocity and floor static pressure results are reported.

Menna, J. D.↗
NASA NTRS1993

A critical comparison of several low Reynolds number k-epsilon turbulence models for flow over a backward facing step

Turbulent backward-facing step flow was examined using four low turbulent Reynolds number k-epsilon models and one standard high Reynolds number technique. A tunnel configuration of 1:9 (step height: exit tunnel height) was used. The models tested include: the original Jones and Launder; Chien; Launder and Sharma; and the recent Shih and Lumley formulation. The experimental reference of Driver and Seegmiller was used to make detailed comparisons between reattachment length, velocity, pressure, turbulent kinetic energy, Reynolds shear stress, and skin friction predictions. The results indicated that the use of a wall function for the standard k-epsilon technique did not reduce the calculation accuracy for this separated flow when compared to the low turbulent Reynolds number techniques.

Steffen, C. J., Jr.↗