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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
NASA NTRS1959

A Study of Oxidation of Hydrogen Based on Flashback of Hydrogen-Oxygen-Nitrogen Burner Flames

The flashback of hydrogen-oxygen-nitrogen flames was studied as a function of pressure, burner diameter, equivalence ratio, and oxidant strength. The results were treated on the assumption that the product of the critical boundary velocity gradient for flashback and the initial concentration of that reactant which is not in excess is proportional to a mean reaction rate associated with the flame zone. It was further assumed that this reaction rate can be expressed in terms of initial concentrations and flame temperature. Measurements at constant flame temperature yield orders of reaction with respect to hydrogen and oxygen. These do not vary with flame temperature. Measurements in which pressure is varied for several values of oxidant strength at constant equivalence ratio yield a total order of reaction and a function describing the dependence of the mean reaction rate on flame temperature. The total reaction order is independent of flame temperature and equal to the sum of the orders for hydrogen and oxygen. The dependence of the reaction rate on flame temperature cannot be described by a constant activation energy. The activation energy obtained apparently increases with flame temperature. Flashback results can be described by a single rate constant which is independent of equivalence ratio. Values were estimated for this rate constant as a function of flame temperature.

Fine, Burton D.↗
DOE OSTI2015

Single atom catalysts on amorphous supports: A quenched disorder perspective

Phenomenological models that invoke catalyst sites with different adsorption constants and rate constants are well-established, but computational and experimental methods are just beginning to provide atomically resolved details about amorphous surfaces and their active sites. This letter develops a statistical transformation from the quenched disorder distribution of site structures to the distribution of activation energies for sites on amorphous supports. We show that the overall kinetics are highly sensitive to the precise nature of the low energy tail in the activation energy distribution. Our analysis motivates further development of systematic methods to identify and understand the most reactive members of the active site distribution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1994

Electrical characterization of 6H crystalline silicon carbide

Crystalline silicon carbide (SiC) substrates and epilayers, undoped as well as n- and p-doped, have been electrically characterized by performing Hall effect and resistivity measurements (van der Pauw) over the temperature range of approximately 85 K to 650 K (200 K to 500 K for p-type sample). By fitting the measured temperature dependent carrier concentration data to the single activation energy theoretical model: (1) the activation energy for the nitrogen donor ranged from 0.078 eV to 0.101 eV for a doping concentration range of 10(exp 17) cm(exp -3) to 10(exp 18) cm(exp -3) and (2) the activation energy for the aluminum acceptor was 0.252 eV for a doping concentration of 4.6 x 10(exp 18) cm(exp -3). By fitting the measured temperature dependent carrier concentration data to the double activation energy level theoretical model for the nitrogen donor: (1) the activation energy for the hexagonal site was 0.056 eV and 0.093 eV corresponding to doping concentrations of 3.33 x 10 (exp 17) cm(exp -3) and 1.6 x 10(exp 18) cm(exp -3) and (2) the activation energy for the cubic site was 0.113 and 0.126 eV corresponding to doping concentrations of 4.2 x 10(exp 17) cm(exp -3) and 5.4 x 10(exp 18) cm(exp -3).

Lempner, Stephen E.↗
DOE OSTI2020

Reconstruction and Measurement of $\mathcal{O}$(100) MeV Energy Electromagnetic Activity from $\pi^0 \rightarrow \gamma\gamma$ Decays in the MicroBooNE LArTPC

We present results on the reconstruction of electromagnetic (EM) activity from photons produced in charged current νμ interactions with final state π0s. We employ a fully-automated reconstruction chain capable of identifying EM showers of &calO;(100) MeV energy, relying on a combination of traditional reconstruction techniques together with novel machine-learning approaches. These studies demonstrate good energy resolution, and good agreement between data and simulation, relying on the reconstructed invariant π0 mass and other photon distributions for validation. The reconstruction techniques developed are applied to a selection of νμ + Ar → μ + π0 + X candidate events to demonstrate the potential for calorimetric separation of photons from electrons and reconstruction of π0 kinematics.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Reactions between cold methyl halide molecules and alkali-metal atoms

We investigate the potential energy surfaces and activation energies for reactions between methyl halide molecules CH{sub 3}X (X = F, Cl, Br, I) and alkali-metal atoms A (A = Li, Na, K, Rb) using high-level ab initio calculations. We examine the anisotropy of each intermolecular potential energy surface (PES) and the mechanism and energetics of the only available exothermic reaction pathway, CH{sub 3}X + A → CH{sub 3} + AX. The region of the transition state is explored using two-dimensional PES cuts and estimates of the activation energies are inferred. Nearly all combinations of methyl halide and alkali-metal atom have positive barrier heights, indicating that reactions at low temperatures will be slow.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Grain boundary scavenging through reactive sintering of strontium and iron in samarium doped ceria electrolyte for ITSOFC applications

Highlights: • Addition of iron and strontium to Samarium doped ceria by combustion method and sintered at 1000 °C, 1200 °C, 1300 °C. • Viscous phase sintering of iron at 1200 °C modified to reactive sintering of iron and strontium at 1300 °C. • Grain boundary activation energy lowered without compensating the grain activation energy. • The highest scavenging factor of 10.52 with the lowest activation energy of 1.02eV was achieved. - Abstract: Lowering the operational temperature of ceria based electrolytes is important for commercialization of solid oxide fuel cells. Here, we report the effect of iron, strontium and iron/strontium co-addition in samarium (20 mol %) doped ceria (SDC) with respect to sintering, microstructural modifications and ionic conductivity. The nanoparticle synthesized through glycine-nitrate combustion method was sintered at 1000, 1200 and 1300 °C. An increase in density was observed in iron doped SDC due to viscous flow sintering while co-addition of strontium and iron lead to the reactive sintering at 1300 °C by forming a eutectic liquid phase which resulted in the density of 99%. The presence of iron and strontium generated a compensatory tensile strain in the lattice and an enhancement in oxygen vacancy concentration which resulted in higher ionic conductivity. Co-addition of strontium and iron in SDC, not only increases the density but also reduces the activation energy for grain boundary conductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

High active nitrogen flux growth of GaN by plasma assisted molecular beam epitaxy

In the present study, the authors report on a modified Riber radio frequency (RF) nitrogen plasma source that provides active nitrogen fluxes more than 30 times higher than those commonly used for plasma assisted molecular beam epitaxy (PAMBE) growth of gallium nitride (GaN) and thus a significantly higher growth rate than has been previously reported. GaN films were grown using N{sub 2} gas flow rates between 5 and 25 sccm while varying the plasma source's RF forward power from 200 to 600 W. The highest growth rate, and therefore the highest active nitrogen flux, achieved was ∼7.6 μm/h. For optimized growth conditions, the surfaces displayed a clear step-terrace structure with an average RMS roughness (3 × 3 μm) on the order of 1 nm. Secondary ion mass spectroscopy impurity analysis demonstrates oxygen and hydrogen incorporation of 1 × 10{sup 16} and ∼5 × 10{sup 17}, respectively. In addition, the authors have achieved PAMBE growth of GaN at a substrate temperature more than 150 °C greater than our standard Ga rich GaN growth regime and ∼100 °C greater than any previously reported PAMBE growth of GaN. This growth temperature corresponds to GaN decomposition in vacuum of more than 20 nm/min; a regime previously unattainable with conventional nitrogen plasma sources. Arrhenius analysis of the decomposition rate shows that samples with a flux ratio below stoichiometry have an activation energy greater than decomposition of GaN in vacuum while samples grown at or above stoichiometry have decreased activation energy. The activation energy of decomposition for GaN in vacuum was previously determined to be ∼3.1 eV. For a Ga/N flux ratio of ∼1.5, this activation energy was found to be ∼2.8 eV, while for a Ga/N flux ratio of ∼0.5, it was found to be ∼7.9 eV.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Analysis of differential scanning calorimetry data for aged plutonium

Differential scanning calorimetry data for samples of a 52 year old plutonium alloy with 3.3 at. % Ga that were heated beyond the melting point is analyzed using transition state theory to find activation energies for the δ to ε and ε to liquid phase transitions. A Bayesian statistical method involving a Gaussian process model is used to find mean values and confidence intervals for the activation energies. The activation energy for the δ to ε phase transition increases by 3.3 ± 3.8% per decade, relative to the case when all age related plutonium lattice point defects have been removed through annealing. The corresponding increase in activation energy for the ε to liquid transition is shown to be 7.1 ± 1.8% per decade. It is postulated that the change in activation energy with age for both phase transitions is caused, in part, by the accumulation of the same type of lattice point defects associated with the observed increase in elastic bulk modulus over time.

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

Long-Term Degradation of Passivated Emitter and Rear Contact Silicon Solar Cell under Light and Heat

Advanced designs enable high-efficiency solar cells; however, more complex structures create new long-term stability concerns. Herein, the long-term degradation processes affecting advanced silicon solar cells using laboratory-based illumination and heating over hundreds of hours are investigated. The activation energy for the degradation of voltage is estimated and the degradation rates to normal solar cell operating temperature ranges are extrapolated. The cell degradation observed at high temperatures in the lab is kinetically similar to the process affecting field-deployed modules contributing to 0.37% year-1 of annualized degradation. Electroluminescence and photoluminescence mapping show that the degradation is dominated by minority carrier lifetime reduction. Suns-open-circuit voltage and light beam-induced current results indicate that the degradation could result from passivation degradation at the surface or defect formation in the near-subsurface region, leading to increased minority carrier recombination. This work highlights a long-term degradation process under elevated temperature and illumination that may continue to affect cells in an irreversible manner that is separate from recoverable light-induced degradation and light- and elevated temperature-induced degradation.

14 SOLAR ENERGY↗
DOE OSTI2013

Synthesis, electrical and dielectric characterization of cerium doped nano copper ferrites

Graphical abstract: Lattice constant (a) and activation energy (Ea) as a function of Ce (cerium) content. - Highlights: • The simple and economic method has been adopted for the synthesis of nanoferrites. • The electrical resistivity increases with cerium concentration. • DC electrical resistivity of these materials favours their use in microwave devices. • Dielectric measurements show semiconductor nature of the synthesized ferrites. - Abstract: The nanosized CuFe{sub 2−x}Ce{sub x}O{sub 4} (x = 0.0, 0.2, 0.4, 0.6, 0.8) ferrites doped with cerium are synthesized by chemical co-precipitation method. The synthesized materials are characterized by XRD, FTIR, TGA and SEM. XRD analysis of cerium substituted copper ferrites confirms the cubic spinel structure. The average crystallite size calculated by using Scherrer's formula ranges from 37 to 53 nm. The values of cell constant and cell volume vary with the dopant concentration. These variations can be explained in terms of their ionic radii. The DC electrical resistivity, measured by two point probe method, increases with increase in dopant concentration while it decreases with rise in temperature exhibiting semiconductor behaviour. Energy of activation of these ferrites is calculated by using Arrhenius type resistivity plots. Dielectric measurements of the synthesized compounds show exponential decrease in dielectric constant and dielectric loss factor with increase in frequency. This indicates the normal dielectric behaviour of ferrites.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Calculation of self-diffusion coefficients in iron

On the basis of available P-V-T equation of state of iron, the temperature and pressure dependence of self-diffusion coefficients in iron polymorphs (α, δ, γ and ε phases) have been successfully reproduced in terms of the bulk elastic and expansivity data by means of a thermodynamical model that interconnects point defects parameters with bulk properties. The calculated diffusion parameters, such as self-diffusion coefficient, activation energy and activation volume over a broad temperature range (500-2500 K) and pressure range (0-100 GPa), compare favorably well with experimental or theoretical ones when the uncertainties are considered.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Characterization of Hot Workability of 5052 Aluminum Alloy Based on Activation Energy-Processing Map

In the design of hot forming processes for aluminum alloys, hot processing maps are usually used as a powerful tool for processing parameters optimizations. Although the stability of deformation is considered in conventional hot processing (CHP) maps, the difficulty of deformation, i.e., whether deformation is easy to occur, is not taken into account. Therefore, it is difficult for CHP maps to efficiently and accurately obtain the optimal processing parameters and achieve satisfying hot workability. Hence, in this study, thermal compression tests were performed to investigate the hot forming behavior of 5052 aluminum alloy in the deformation temperature range of 553-733 K and strain rate range of 0.001-1 s{sup −1}. We proposed an activation energy-processing (AEP) map by coupling the CHP map and the activation energy value, and thereby applied it to evaluate the hot workability of 5052 aluminum alloy. In CHP maps, the region with the highest power dissipation efficiency is generally considered to be the best processing region. However, the AEP map shows that materials with satisfying hot workability not only depends on high power dissipation efficiency, but also on low activation energy values. At the strain of 0.7, the optimal hot processing region predicted by the CHP map lies in the temperature range of 583-673 K and strain rate range of 0.001-0.1 s{sup −1}, but that predicted by AEP map locates in the temperature range of 643-733 K and strain rate range of 0.001-0.1 s{sup −1}. Microstructure characterization implies that the optimal processing region predicted by the CHP map presents necklace-like structures, which are non-uniform and unbeneficial for deformation, while that predicted by the AEP map consists of fine, uniform and equiaxed grains. Thus, it is implied that the processing regions predicted by the AEP map are more suitable for forming, i.e., the reasonability of the AEP map is verified.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Impact of the LiPF6 Concentration on the Interfacial Charge Transfer and Fast-charging Capabilities of Lithium-Ion Batteries

Fast-charging lithium-ion batteries (LIB) demand optimized electrolyte formulations to balance ionic conductivity, viscosity, and interfacial charge transfer kinetics. This study examines how LiPF 6 concentration shapes solvation structure, desolvation energy, charge transfer activation energy, and solid electrolyte interphase (SEI) properties, which are critical for fast-charging performance. Using Raman spectroscopy, electrochemical cycling, X-ray photoelectron spectroscopy, and atomistic modeling, we analyze how varying LiPF 6 concentrations impact interfacial and bulk transport properties. Our findings show that increasing LiPF 6 concentration alters lithium solvation structures, reduces desolvation energy, and accelerates charge transfer at the electrode interface. Higher concentrations lower the activation energy for charge transfer and suppress excessive SEI growth, improving interfacial kinetics. However, concentrations above a certain threshold increase viscosity and reduce ionic conductivity, limiting transport efficiency. These results offer insights into electrolyte solvation and interfacial charge transfer mechanisms, providing guidelines for designing next-generation fast-charging LIB electrolytes with enhanced efficiency, stability, and longevity.

Son, Seoung-Bum [Argonne National Laboratory (ANL)↗
DOE OSTI2015

Electrochemical Study of the Energetics of the Oxygen Evolution Reaction at Nickel Iron (Oxy)Hydroxide Catalysts

Iron-doped nickel (oxy)hydroxide catalysts (Fe x Ni 1- x OOH) exhibit high electrocatalytic behavior for the oxygen evolution reaction in base. Recent findings suggest that the incorporation of Fe 3+ into a NiOOH lattice leads to nearly optimal adsorption energies for OER intermediates on active Fe sites. Utilizing electrochemical impedance spectroscopy and activation energy measurements, we find that pure NiOOH and FeOOH catalysts exhibit exceedingly high Faradaic resistances and activation energies 40-50 kJ/mol -1 higher than those of the most active Fe x Ni 1- x OOH catalysts. Furthermore, the most active Fe x Ni 1- x OOH catalysts in this study exhibit activation energies that approach those previously reported for IrO 2 OER catalysts.

Swierk, John R.↗
DOE OSTI2016

Crystallization kinetics of the Cu{sub 50}Zr{sub 50} metallic glass under isothermal conditions

Amorphous structure of the melt-spun Cu{sub 50}Zr{sub 50} amorphous alloy ribbons were confirmed by X-ray diffraction (XRD) and high-resolution transmission electron microscopy (HR-TEM). Isothermal crystallization kinetics of these alloy ribbons were investigated using differential scanning calorimetry (DSC). Besides, Arrhenius and Johnson-Mehl-Avrami (JMA) equations were utilized to obtain the isothermal crystallization kinetic parameters. As shown in the results, the local activation energy E{sub α} decreases by a large margin at the crystallized volume fraction α<0.1, which proves that crystallization process is increasingly easy. In addition, the local activation energy E{sub α} is basically constant at 0.1<α<0.9. Therefore, it turns out that the unchanged barrier is overcome in the crystallization process. Finally, E{sub α} rapidly decreases at 0.9<α<1, implying that crystallization becomes easier and easier to proceed. Nucleation activation energy E{sub nucleation} is greater than growth activation energy E{sub growth}, so nucleation is harder than growth in isothermal process. In terms of the local Avrami exponent n(α), it ranges 1.1–7.4, revealing that isothermal crystallization mechanism is interface-controlled one- two- or three-dimensional growth with different nucleation rates. - Graphical abstract: The local Avrami exponent n(α), it ranges 1.1–7.4, revealing that isothermal crystallization mechanism is interface-controlled one- two- or three-dimensional growth with different nucleation rates. - Highlights: • Isothermal crystallization kinetics of Cu{sub 50}Zr{sub 50} metallic glass was investigated. • The relationship between the local activation energy E{sub α} and the crystallized volume fraction α were determined. • The nucleation activation energy E{sub nucleation} and grain growth activation energy E{sub growth} were obtained. • The local Avrami exponent n(α) was calculated in isothermal model.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Coupling DAEM and CFD for simulating biomass fast pyrolysis in fluidized beds

We report results from computational simulations of an experimental, lab-scale bubbling bed biomass pyrolysis reactor that include a distributed activation energy model (DAEM) for the kinetics. In this study, we utilized multiphase computational fluid dynamics (CFD) to account for the turbulent hydrodynamics, and this was combined with the DAEM kinetics in a multi-component, multi-step reaction network. Our results indicate that it is possible to numerically integrate the coupled CFD–DAEM system without significantly increasing computational overhead. It is also clear, however, that reactor operating conditions, reaction kinetics, and multiphase flow dynamics all have major impacts on the pyrolysis products exiting the reactor. We find that, with the same pre-exponential factors and mean activation energies, inclusion of distributed activation energies in the kinetics can shift the predicted average value of the exit vapor-phase tar flux and its statistical distribution, compared to single-valued activation-energy kinetics. Perhaps the most interesting observed trend is that increasing the diversity of the DAEM activation energies appears to increase the mean tar yield, all else being equal. As a result, these findings imply that accurate resolution of the reaction activation energy distributions will be important for optimizing biomass pyrolysis processes.

09 BIOMASS FUELS↗
DOE OSTI2012

Conduction mechanisms in p-type Pb{sub 1-x}Eu{sub x}Te alloys in the insulator regime

Electrical resistivity measurements were performed on p-type Pb{sub 1-x}Eu{sub x}Te films with Eu content x = 4%, 5%, 6%, 8%, and 9%. The well-known metal-insulator transition that occurs around 5% at room temperature due to the introduction of Eu is observed, and we used the differential activation energy method to study the conduction mechanisms present in these samples. In the insulator regime (x > 6%), we found that band conduction is the dominating conduction mechanism for high temperatures with carriers excitation between the valence band and the 4f levels originated from the Eu atoms. We also verified that mix conduction dominates the low temperatures region. Samples with x = 4% and 5% present a temperature dependent metal insulator transition and we found that this dependence can be related to the relation between the thermal energy k{sub B}T and the activation energy {Delta}{epsilon}{sub a}. The physical description obtained through the activation energy analysis gives a new insight about the conduction mechanisms in insulating p-type Pb{sub 1-x}Eu{sub x}Te films and also shed some light over the influence of the 4f levels on the transport process in the insulator region.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Temperature dependence of contact resistance at metal/MWNT interface

Although contact resistance of carbon nanotube (CNT) is one of the most important factors for practical application of electronic devices, a study regarding temperature dependence on contact resistance of CNTs with metal electrodes has not been found. Here, we report an investigation of contact resistance at multiwalled nanotube (MWNT)/Ag interface as a function of temperature, using MWNT/polydimethylsiloxane (PDMS) composite. Electrical resistance of MWNT/PDMS composite revealed negative temperature coefficient (NTC). Excluding the contact resistance with Ag electrode, the NTC effect became less pronounced, showing lower intrinsic resistivity with the activation energy of 0.019 eV. Activation energy of the contact resistance of MWNT/Ag interface was determined to be 0.04 eV, two times larger than that of MWNT-MWNT network. The increase in the thermal fluctuation assisted electron tunneling is attributed to conductivity enhancement at both MWNT/MWNT and MWNT/Ag interfaces with increasing temperature.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗