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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 1,027 records · Page 57
All sourcesNASA NTRSDOE OSTI
NASA NTRS1998

High-Density Plasma Reactors: Simulations for Design

The development of improved and more efficient plasma reactors is a costly process for the semiconductor industry. Until five years ago, the Industry made most of its advancements through a trial and error approach. More recently, the role of computational modeling in the design process has increased. Both conventional computational fluid dynamics (CFD) techniques like Navier-Stokes solvers as well as particle simulation methods are used to model plasma reactor flowfields. However, since high-density plasma reactors generally operate at low gas pressures on the order of 1 to 10 mTorr, a particle simulation may be necessary because of the failure of CFD techniques to model rarefaction effects. The direct simulation Monte Carlo method is the most widely accepted and employed particle simulation tool and has previously been used to investigate plasma reactor flowfields. A plasma DSMC code is currently under development at NASA Ames Research Center with its foundation as the object-oriented parallel Cornell DSMC code, MONACO. The present investigation is a follow up of a neutral flow investigation of the effects of process parameters as well as reactor design on etch rate and etch rate uniformity. The previous work concentrated on silicon etch of a chlorine flow in a configuration typical of electron cyclotron resonance (ECR) or helical resonator type reactors. The effects of the plasma on the dissociation chemistry were modeled by making assumptions about the electron temperature and number density. The electrons or ions themselves were not simulated.The present work extends these results by simulating the charged species.The electromagnetic fields are calculated such that power deposition is modeled self-consistently. Electron impact reactions are modeled along with mechanisms for charge exchange. An bipolar diffusion assumption is made whereby electrons remain tied to the ions. However, the velocities of tile electrons are allowed to be modified during collisions and are not confined to a Maxwellian distribution. The interaction between the neutral flow and plasma is examined, and results for etch rate uniformity from the previous research and the present plasma simulations are compared.

Hash, David B.↗
DOE OSTI2013

The effects of the ionization, the recombination, and the collision of the ions to the damping solitary waves in a dusty plasma

By considering the ionization and recombination of the ions, as well as the collision between ions and dust grains, we have studied the damping solitary wave solution in a dusty plasma. In this paper, we find that the damping rate of the solitary wave increases as both the mass and the density of the dust grains increase. However, it decreases as the charge of the dust grain increases.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1982

Analytical modeling of operating characteristics of premixing-prevaporizing fuel-air mixing passages. Volume 1: Analysis and results

A model for predicting the distribution of liquid fuel droplets and fuel vapor in premixing-prevaporizing fuel-air mixing passages of the direct injection type is reported. This model consists of three computer programs; a calculation of the two dimensional or axisymmetric air flow field neglecting the effects of fuel; a calculation of the three dimensional fuel droplet trajectories and evaporation rates in a known, moving air flow; a calculation of fuel vapor diffusing into a moving three dimensional air flow with source terms dependent on the droplet evaporation rates. The fuel droplets are treated as individual particle classes each satisfying Newton's law, a heat transfer, and a mass transfer equation. This fuel droplet model treats multicomponent fuels and incorporates the physics required for the treatment of elastic droplet collisions, droplet shattering, droplet coalescence and droplet wall interactions. The vapor diffusion calculation treats three dimensional, gas phase, turbulent diffusion processes. The analysis includes a model for the autoignition of the fuel air mixture based upon the rate of formation of an important intermediate chemical species during the preignition period.

Anderson, O. L.↗
NASA NTRS1984

Molecular processes in a high temperature shock layer

Models of the shock layer encountered by an Aeroassisted Orbital Transfer Vehicle require as input accurate cross sections and rate constants for the atomic and molecular processes that characterize the shock radiation. From the estimated atomic and molecular densities in the shock layer and the expected residence time of 1 m/s, it can be expected that electron-ion collision processes will be important in the shock model. Electron capture by molecular ions followed by dissociation, e.g., O2(+) + e(-) yields 0 + 0, can be expected to be of major importance since these processes are known to have high rates (e.g., 10 to the -7th power cu/cm/sec) at room temperature. However, there have been no experimental measurements of dissociative recombination (DR) at temperatures ( 12000K) that are expected to characterize the shock layer. Indeed, even at room temperature, it is often difficult to perform experiments that determine the dependence of the translational energy and quantum yields of the product atoms on the electronic and vibrational state of the reactant molecular ions. Presented are ab initio quantum chemical studies of DR for molecular ions that are likely to be important in the atmospheric shock layer.

Guberman, S. L.↗
DOE OSTI2022

Hedging direct simulation Monte Carlo bets via event splitting

We propose a new scheme for simulation of collisions with multiple possible outcomes in variable-weight DSMC computations. The scheme is applied to a 0-D ionization rate coefficient computation, and 1-D electrical breakdown simulation. We show that the scheme offers a significant (up to an order of magnitude) improvement in the level of stochastic noise over the usual acceptance-rejection algorithm, even when controlling for the slight additional computational costs. Furthermore, the benefits and performance of the scheme are analyzed in detail, and possible extensions are proposed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Electron efficiency measurements with the ATLAS detector using 2012 LHC proton–proton collision data

This paper describes the algorithms for the reconstruction and identification of electrons in the central region of the ATLAS detector at the Large Hadron Collider (LHC). These algorithms were used for all ATLAS results with electrons in the final state that are based on the 2012 pp collision data produced by the LHC at s = 8 TeV. The efficiency of these algorithms, together with the charge misidentification rate, is measured in data and evaluated in simulated samples using electrons from Z→ ee, Z→ eeγ and J/ ψ→ ee decays. For these efficiency measurements, the full recorded data set, corresponding to an integrated luminosity of 20.3 fb - 1 , is used. Based on a new reconstruction algorithm used in 2012, the electron reconstruction efficiency is 97% for electrons with E T = 15 GeV and 99% at E T = 50 GeV. Combining this with the efficiency of additional selection criteria to reject electrons from background processes or misidentified hadrons, the efficiency to reconstruct and identify electrons at the ATLAS experiment varies from 65 to 95%, depending on the transverse momentum of the electron and background rejection.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Spatiotemporal Variability in Wind Turbine Blade Leading Edge Erosion

Wind turbine blade leading edge erosion (LEE) reduces energy production and increases wind energy operation and maintenance costs. Degradation of the blade coating and ultimately damage to the underlying blade structure are caused by collisions of falling hydrometeors with rotating blades. The selection of optimal methods to mitigate/reduce LEE are critically dependent on the rates of coating fatigue accumulation at a given location and the time variance in the accumulation of material stresses. However, no such assessment currently exists for the United States of America (USA). To address this research gap, blade coating lifetimes at 883 sites across the USA are generated based on high-frequency (5-min) estimates of material fatigue derived using a mechanistic model and robust meteorological measurements. Results indicate blade coating failure at some sites in as few as 4 years, and that the frequency and intensity of material stresses are both highly episodic and spatially varying. Time series analyses indicate that up to one-third of blade coating lifetime is exhausted in just 360 5-min periods in the Southern Great Plains (SGP). Conversely, sites in the Pacific Northwest (PNW) exhibit the same level of coating lifetime depletion in over three times as many time periods. Thus, it may be more cost-effective to use wind turbine deregulation (erosion-safe mode) for damage reduction and blade lifetime extension in the SGP, while the application of blade leading edge protective measures may be more appropriate in the PNW. Annual total precipitation and mean wind speed are shown to be poor predictors of blade coating lifetime, re-emphasizing the need for detailed modeling studies such as that presented herein.

Pryor, Sara C. (ORCID:0000000348473440)↗
NASA NTRS1972

Self-contamination and environment of an orbiting satellite.

The flux of molecules emitted by the satellite and subsequently returning to its surface is investigated. The reflection occurs upon collision of these with ambient molecules. The evaluation of this flux is carried out from a knowledge of the outgassing rate of the satellite, its dimensions, and the orbit parameters. Condensation rates and adsorption layers on critical surfaces are calculated from the knowledge of this flux, and from the natures and temperatures of the gas and the surface. The calculation of these parameters, based on estimated and in some cases measured emission rates, has been carried out for a number of satellites. These developed relationships and graphs allow the estimation of several important parameters for an orbiting satellite. This report presents the pressures and densities at various distances from the satellite as produced by the surrounding ambient molecules and by the outgassing of the satellite.

Scialdone, J. J.↗
NASA NTRS1973

Vibrational deactivation of O3/101/ molecules in gas mixtures

The laser excited fluorescence method has been employed to determine rate constants for vibrational relaxation of O3(101) molecules by O3, O2, CO2, H2, D2, CH4, N2, He, and Ar collision partners at 298 K. Excitation of the O3(001) level by absorption of laser transitions on the CO2 9.5-micron band have permitted the first measurements of vibrational relaxation on O3.

Rosen, D. I.↗
NASA NTRS1990

Cyclotron maser and plasma wave growth in magnetic loops

Cyclotron maser and plasma wave growth which results from electrons accelerated in magnetic loops are studied. The evolution of the accelerated electron distribution is determined by solving the kinetic equation including Coulomb collisions and magnetic convergence. It is found that for modest values of the column depth of the loop the growth rates of instabilities are significantly reduced and that the reduction is much larger for the cyclotron modes than for the plasma wave modes. The large decrease in the growth rate with column depth suggests that solar coronal densities must be much lower than commonly accepted in order for the cyclotron maser to operate. The density depletion has to be similar to that which occurs during auroral kilometric radiation events in the magnetosphere. The resulting distributions are much more complicated than the idealized distributions used in many theoretical studies, but the fastest growing mode can still simply be determined by the ratio of electron plasma to gyrofrequency, U=omega(sub p)/Omega(sub e). However, the dominant modes are different than for the idealized situations with growth of the z-mode largest for U approximately less than 0.5, and second harmonic x-mode (s=2) or fundamental o-mode (s=1) the dominant modes for 0.5 approximately less than U approximately less than 1. The electron distributions typically contain more than one inverted feature which could give rise to wave growth. It is shown that this can result in simultaneous amplification of more than one mode with each mode driven by a different feature and can be observed, for example, by differences in the rise times of the right and left circularly polarized components of the associated spike bursts.

Hamilton, Russell J.↗
NASA NTRS1994

Solar cyclic behavior of trapped energetic electrons in Earth's inner radiation belt

Magnetic electron spectrometer data from six satellites (OV3-3, OV1-14, OGO 5, S3-2, S3-3, and CRRES) have been used to study long-term (1966-1991) behavior of trapped energetic electrons in the inner radiation belt. Comparison of the observed energy spectra at L equal to or greater than 1.35 for different phases of the solar cycle reveals a clear trend toward enhanced fluxes during periods of solar maximum for energies below a few hundred keV; we suggest that this is caused by an increase in the rate of inward radial diffusion from a source at higher L. In contrast, for L less than 1.30, where atmospheric collisions become increasingly important, the electron flux is reduced during solar maximum; we attribute this to the expected increase in upper atmospheric densities. The electron flux above 1 MeV exhibits a systematic decay beyond 1979 to values well below the current NASA AE-8 model. This indicates that the natural background of high-energy electrons has previously been overestimated due to the long lasting presence of electrons produced by nuclear detonations in the upper atmosphere in the late 1950s and early 1960s.

Abel, Bob↗
NASA NTRS2007

A Sensitivity Study on the Effectiveness of Active Debris Removal in LEO

The near-Earth orbital debris population will continue to increase in the future due to ongoing space activities, on-orbit explosions, and accidental collisions among resident space objects. Commonly adopted mitigation measures, such as limiting postmission orbital lifetimes of satellites to less than 25 years, will slow down the population growth, but may be insufficient to stabilize the environment. The nature of the growth, in the low Earth orbit (LEO) region, is further demonstrated by a recent study where no future space launches were conducted in the environment projection simulations. The results indicate that, even with no new launches, the LEO debris population would remain relatively constant for only the next 50 years. Beyond that, the debris population would begin to increase noticeably, due to the production of collisional debris. Therefore, to better limit the growth of future debris population to protect the environment, remediation option, i.e., removing existing large and massive objects from orbit, needs to be considered. This paper does not intend to address the technical or economical issues for active debris removal. Rather, the objective is to provide a sensitivity study to quantify the effectiveness of various remediation options. A removal criterion based upon mass and collision probability is developed to rank objects at the beginning of each projection year. This study includes simulations with removal rates ranging from 2 to 20 objects per year, starting in the year 2020. The outcome of each simulation is analyzed, and compared with others. The summary of the study serves as a general guideline for future debris removal consideration.

Liou, J. C.↗
DOE OSTI2016

Thermal relaxation of molecular oxygen in collisions with nitrogen atoms

Investigation of O{sub 2}–N collisions is performed by means of the quasi-classical trajectory method on the two lowest ab initio potential energy surfaces at temperatures relevant to hypersonic flows. A complete set of bound–bound and bound–free transition rates is obtained for each precollisional rovibrational state. Special attention is paid to the vibrational and rotational relaxations of oxygen as a result of chemically non-reactive interaction with nitrogen atoms. The vibrational relaxation of oxygen partially occurs via the formation of an intermediate NO{sub 2} complex. The efficient energy randomization results in rapid vibrational relaxation at low temperatures, compared to other molecular systems with a purely repulsive potential. The vibrational relaxation time, computed by means of master equation studies, is nearly an order of magnitude lower than the relaxation time in N{sub 2}–O collisions. The rotational nonequilibrium starts to play a significant effect at translational temperatures above 8000 K. The present work provides convenient relations for the vibrational and rotational relaxation times as well as for the quasi-steady dissociation rate coefficient and thus fills a gap in data due to a lack of experimental measurements for this system.

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

Radiation defect dynamics in Si at room temperature studied by pulsed ion beams

The evolution of radiation defects after the thermalization of collision cascades often plays the dominant role in the formation of stable radiation disorder in crystalline solids of interest to electronics and nuclear materials applications. Here, we explore a pulsed-ion-beam method to study defect interaction dynamics in Si crystals bombarded at room temperature with 500 keV Ne, Ar, Kr, and Xe ions. The effective time constant of defect interaction is measured directly by studying the dependence of lattice disorder, monitored by ion channeling, on the passive part of the beam duty cycle. The effective defect diffusion length is revealed by the dependence of damage on the active part of the beam duty cycle. Results show that the defect relaxation behavior obeys a second order kinetic process for all the cases studied, with a time constant in the range of ∼4–13 ms and a diffusion length of ∼15–50 nm. Both radiation dynamics parameters (the time constant and diffusion length) are essentially independent of the maximum instantaneous dose rate, total ion dose, and dopant concentration within the ranges studied. However, both the time constant and diffusion length increase with increasing ion mass. This demonstrates that the density of collision cascades influences not only defect production and annealing efficiencies but also the defect interaction dynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Influence of 3D plasmoid dynamics on the transition from collisional to kinetic reconnection

Within the resistive magnetohydrodynamic model, high-Lundquist number reconnection layers are unstable to the plasmoid instability, leading to a turbulent evolution where the reconnection rate can be independent of the underlying resistivity. However, the physical relevance of these results remains questionable for many applications. First, the reconnection electric field is often well above the runaway limit, implying that collisional resistivity is invalid. Furthermore, both theory and simulations suggest that plasmoid formation may rapidly induce a transition to kinetic scales, due to the formation of thin current sheets. Here, this problem is studied for the first time using a first-principles kinetic simulation with a Fokker-Planck collision operator in 3D. The low-β reconnecting current layer thins rapidly due to Joule heating before the onset of the oblique plasmoid instability. Linear growth rates for standard (k y = 0) tearing modes agree with semicollisional boundary layer theory, but the angular spectrum of oblique (|k y |>0) modes is significantly narrower than predicted. In the nonlinear regime, flux-ropes formed by the instability undergo complex interactions as they are advected and rotated by the reconnection outflow jets, leading to a turbulent state with stochastic magnetic field. In a manner similar to previous 2D results, super-Dreicer fields induce a transition to kinetic reconnection in thin current layers that form between flux-ropes. These results may be testable within new laboratory experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Association Kinetics for Perfluorinated n -Alkyl Radicals

Radical-radical reaction channels are important in the pyrolysis and oxidation chemistry of perfluoroalkyl substances (PFAS). In particular, unimolecular dissociation reactions within unbranched n-perfluoroalkyl chains, and their corresponding reverse barrierless association reactions, are expected to be significant contributors to the gas-phase thermal decomposition of families of species such as perfluorinated carboxylic acids and perfluorinated sulfonic acids. Unfortunately, experimental data for these reactions are scarce and uncertain. Furthermore, obtaining reliable theoretical predictions for such reactions is a laborious and computationally intensive task. Here, in this work, the chemical kinetics of the various association/decomposition reactions producing/decomposing the C 2 -C 4 series of unbranched n-perfluoroalkanes (C 2 F 6 , C 3 F 8 , and C 4 F 10 ) are examined using state-of-the-art ab initio transition-state-theory-based master-equation calculations. The variable-reaction-coordinate transition-state theory (VRC-TST) formalism is employed in computing the microcanonical and canonical rates for the association reactions. Reaction thermochemistry is obtained via composite quantum chemistry calculations and the laddering of error-canceling reaction schemes via a connectivity-based hierarchy approach employing ANL1/ANL0-style reference energies. Lennard-Jones collision model parameters for the considered systems were estimated by a direct dynamics approach, and collisional energy transfer parameters were obtained from analogies to systems of similar size and heavy-atom connectivity. A one-dimensional master equation approach was used to convert the microcanonical rate coefficients from the VRC-TST analysis into temperature- and pressure-dependent rate constants for the association reactions and the reverse dissociation reactions. The data are reported in standardized formats for usage in comprehensive chemical kinetic models for PFAS thermal destruction.

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

Chemical dynamics simulations of the monohydrated OH{sup −}(H{sub 2}O) + CH{sub 3}I reaction. Atomic-level mechanisms and comparison with experiment

Direct dynamics simulations, with B97-1/ECP/d theory, were performed to study the role of microsolvation for the OH{sup −}(H{sub 2}O) + CH{sub 3}I reaction. The S{sub N}2 reaction dominates at all reactant collision energies, but at higher collision energies proton transfer to form CH{sub 2}I{sup −}, and to a lesser extent CH{sub 2}I{sup −} (H{sub 2}O), becomes important. The S{sub N}2 reaction occurs by direct rebound and stripping mechanisms, and 28 different indirect atomistic mechanisms, with the latter dominating. Important components of the indirect mechanisms are the roundabout and formation of S{sub N}2 and proton transfer pre-reaction complexes and intermediates, including [CH{sub 3}--I--OH]{sup −}. In contrast, for the unsolvated OH{sup −} + CH{sub 3}I S{sub N}2 reaction, there are only seven indirect atomistic mechanisms and the direct mechanisms dominate. Overall, the simulation results for the OH{sup −}(H{sub 2}O) + CH{sub 3}I S{sub N}2 reaction are in good agreement with experiment with respect to reaction rate constant, product branching ratio, etc. Differences between simulation and experiment are present for the S{sub N}2 velocity scattering angle at high collision energies and the proton transfer probability at low collision energies. Equilibrium solvation by the H{sub 2}O molecule is unimportant. The S{sub N}2 reaction is dominated by events in which H{sub 2}O leaves the reactive system as CH{sub 3}OH is formed or before CH{sub 3}OH formation. Formation of solvated products is unimportant and participation of the (H{sub 2}O)CH{sub 3}OH---I{sup −} post-reaction complex for the S{sub N}2 reaction is negligible.

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

Universality and chaoticity in ultracold K+KRb chemical reactions

A fundamental question in the study of chemical reactions is how reactions proceed at a collision energy close to absolute zero. This question is no longer hypothetical: quantum degenerate gases of atoms and molecules can now be created at temperatures lower than a few tens of nanokelvin. Here we consider the benchmark ultracold reaction between, the most-celebrated ultracold molecule, KRb and K. We map out an accurate ab initio ground-state potential energy surface of the K 2 Rb complex in full dimensionality and report numerically-exact quantum-mechanical reaction dynamics. The distribution of rotationally resolved rates is shown to be Poissonian. An analysis of the hyperspherical adiabatic potential curves explains this statistical character revealing a chaotic distribution for the short-range collision complex that plays a key role in governing the reaction outcome.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗