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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
DOE OSTI2021

Uncertainty Quantification and Error Propagation in the Enthalpy and Entropy of Surface Reactions Arising from a Single DFT Functional

Accounting for parametric uncertainty in models is essential for quantifying the models’ predictive ability. Recently, approaches have been introduced to estimate parametric uncertainty in kinetic models while accounting for correlations among energy parameters. However, correlations have been estimated indirectly and correlations in entropies have not been accounted for. For surface-catalyzed microkinetic models of >C2 (more than two carbon-containing) molecules, which consist of thousands of reaction steps and intermediate surface species, first-principles density functional theory (DFT) is costly, and thus, estimation of thermochemistry and reaction barriers requires surrogate methods of DFT, such as group additivity and Brønsted–Evans–Polanyi relationships, respectively. For such parametrization, model uncertainty is unclear. This work develops a framework to overcome these gaps using group additivity and a single DFT functional. We estimate correlations in parameters of kinetic models and quantify uncertainty for thermochemistry, reaction barriers, reaction paths, and ultimately reaction rates, accounting also for the contribution of entropic uncertainty. Furthermore, the approach is illustrated on propane combustion and ethane oxidative dehydrogenation reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Shear propagation in the terahertz dynamics of water-glycerol mixtures

Inelastic X-ray and neutron scattering techniques were jointly used to investigate the dynamics of water-glycerol mixtures at different concentrations and temperatures. It was observed that even relatively low concentrations of glycerol increase the damping of shear modes, as a consequence of the known ability of glycerol to disrupt the hydrogen bond network of water. A similar trend was observed when increasing the temperature, which suggests the presence of a locus in the concentration-temperature plane marking a crossover in the shear modulus.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Collisional effects in the ion Weibel instability for two counter-propagating plasma streams

Experiments directed towards the study of the collisionless interaction between two counter-streaming plasma flows generated by high-power lasers are designed in such a way as to make collisions between the ions of the two flows negligibly rare. This is reached by making flow velocities v as high as possible and thereby exploiting the 1/v{sup 4} dependence of the Rutherford cross-section. At the same time, the plasma temperature of each flow may be relatively low so that collisional mean-free paths for the intra-stream particle collisions may be much smaller than the characteristic spatial scale of the unstable modes required for the shock formation. The corresponding effects are studied in this paper for the case of the ion Weibel (filamentation) instability. Dispersion relations for the case of strong intra-stream collisions are derived. It is shown that the growth-rates become significantly smaller than those stemming from a collisionless model. The underlying physics is mostly related to the increase of the electron stabilizing term. Additional effects are an increased “stiffness” of the collisional ion gas and the ion viscous dissipation. A parameter domain where collisions are important is identified.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

On filament structure and propagation within a commercial plasma globe

The filamentary discharge seen within commercial plasma globes is commonly enjoyed yet not well understood. Here, we investigate the discharge properties of a plasma globe using a variable high voltage amplifier. We find that increasing voltage magnitude increases the number of filaments while leaving their individual structure basically unchanged, a result typical of dielectric barrier discharges. The frequency of the voltage also affects filament population but more significantly changes filament structure, with more diffuse filaments seen at lower frequencies. Voltage polarity is observed to be important, especially at lower frequencies, where for negative-gradient voltages the discharge is more diffuse, not filamentary. At late stages of the discharge circular structures appear and expand on the glass boundaries. We find no trend of discharge speed with respect to voltage variables, though this may be due to manufacturer sample-to-sample variation. Each voltage cycle the discharge expands outward at ∼10–15 km/s, a speed significantly higher than the estimated electron drift yet considerably lower than that observed for most streamers. We discuss the physics of these observations and their relation to similar discharges that can be found within nature and industry.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Mobility propagation and dynamic facilitation in superionic conductors

In an earlier work [V. A. Annamareddy et al., Phys. Rev. E 89, 010301(R) (2014)], we showed the manifestation of dynamical heterogeneity (DH)—the presence of clustered mobile and immobile regions—in UO{sub 2}, a model type II superionic conductor. In the current work, we demonstrate the mechanism of dynamic facilitation (DF) in two superionic conductors (CaF{sub 2} and UO{sub 2}) using atomistic simulations. Using the mobility transfer function, DF is shown to vary non-monotonically with temperature with the intensity of DF peaking at temperatures close to the superionic transition temperature (T{sub λ}). Both the metrics quantifying DH and DF show remarkable correspondence implying that DF, in the framework of kinematically constrained models, underpins the heterogeneous dynamics in type II superionic conductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Time-dependent wave front propagation simulation of a hard x-ray split-and-delay unit: Towards a measurement of the temporal coherence properties of x-ray free electron lasers

For the European x-ray free electron laser (XFEL) a split-and-delay unit based on geometrical wavefront beam splitting and multilayer mirrors is built which covers the range of photon energies from 5 keV up to 20 keV. Maximum delays between Δτ = ±2.5 ps at hν=20 keV and up to Δτ = ±23 ps at hν = 5 keV will be possible. Time-dependent wave-optics simulations have been performed by means of Synchrotron Radiation Workshop software for XFEL pulses at hν = 5 keV. The XFEL radiation was simulated using results of time-dependent simulations applying the self-amplified spontaneous emission code FAST. Main features of the optical layout, including diffraction on the beam splitter edge and optics imperfections measured with a nanometer optic component measuring machine slope measuring profiler, were taken into account. The impact of these effects on the characterization of the temporal properties of XFEL pulses is analyzed. An approach based on fast Fourier transformation allows for the evaluation of the temporal coherence despite large wavefront distortions caused by the optics imperfections. In this manner, the fringes resulting from time-dependent two-beam interference can be filtered and evaluated yielding a coherence time of τ c = 0.187 fs (HWHM) for real, nonperfect mirrors, while for ideal mirrors a coherence time of τ c = 0.191 fs (HWHM) is expected.

36 MATERIALS SCIENCE↗