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Results for “Theoretical Kinetics”

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 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS1986

Theoretical kinetic computations in complex reacting systems

Nasa Lewis' studies of complex reacting systems at high temperature are discussed. The changes which occur are the result of many different chemical reactions occurring at the same time. Both an experimental and a theoretical approach are needed to fully understand what happens in these systems. The latter approach is discussed. The differential equations which describe the chemical and thermodynamic changes are given. Their solution by numerical techniques using a detailed chemical mechanism is described. Several different comparisons of computed results with experimental measurements are also given. These include the computation of (1) species concentration profiles in batch and flow reactions, (2) rocket performance in nozzle expansions, and (3) pressure versus time profiles in hydrocarbon ignition processes. The examples illustrate the use of detailed kinetic computations to elucidate a chemical mechanism and to compute practical quantities such as rocket performance, ignition delay times, and ignition lengths in flow processes.

Bittker, David A.↗
NASA NTRS1988

Current driven instabilities of an electromagnetically accelerated plasma

Quantitative measurements of the plasma instability that strongly affects the efficiency and lifetime of electromagnetic plasma accelerators were obtained. Experimental results are presented for the dispersion relations (wave phase velocities), spatial growth rates, and stability boundaries of accelerators. The measured critical wave parameters are found to agree well with theoretical predictions. A kinetic theoretical model was used to study current driven instabilities which are intrinsic to the high-current-carrying magnetized plasma of a magnetoplasmadynamic accelerator. Under certain conditions, marginally stable waves travelling almost perpendicular to the magnetic field are found which travel at a velocity equal to that of the electron current.

Kelly, A. J.↗
NASA NTRS1988

Current driven instabilities of an electromagnetically accelerated plasma

A plasma instability that strongly influences the efficiency and lifetime of electromagnetic plasma accelerators was quantitatively measured. Experimental measurements of dispersion relations (wave phase velocities), spatial growth rates, and stability boundaries are reported. The measured critical wave parameters are in excellent agreement with theoretical instability boundary predictions. The instability is current driven and affects a wide spectrum of longitudinal (electrostatic) oscillations. Current driven instabilities, which are intrinsic to the high-current-carrying magnetized plasma of the magnetoplasmadynmic (MPD) accelerator, were investigated with a kinetic theoretical model based on first principles. Analytical limits of the appropriate dispersion relation yield unstable ion acoustic waves for T(i)/T(e) much less than 1 and electron acoustic waves for T(i)/T(e) much greater than 1. The resulting set of nonlinear equations for the case of T(i)/T(e) = 1, of most interest to the MPD thruster Plasma Wave Experiment, was numerically solved to yield a multiparameter set of stability boundaries. Under certain conditions, marginally stable waves traveling almost perpendicular to the magnetic field would travel at a velocity equal to that of the electron current. Such waves were termed current waves. Unstable current waves near the upper stability boundary were observed experimentally and are in accordance with theoretical predictions. This provides unambiguous proof of the existence of such instabilites in electromagnetic plasma accelerators.

Chouetri, E. Y.↗
NASA NTRS1973

Turbojet emissions, hydrogen versus JP

Preliminary data from an experimental combustor show that the NOx emission index, g(NO2)/Kg fuel, is about three times greater for hydrogen than for JP at simulated cruise conditions. However, if these results are applied to aircraft designed for a given mission, hydrogen's higher heating value enables the aircraft to have a lower gross weight and a lower fuel flow rate so that the NOx emission rate, Kg (NO2)/hr may be reduced about 30 percent compared to JP. Theoretical kinetics calculations indicate that combustors may be designed for hydrogen that could further decrease NOx emissions by taking advantage of hydrogen's wide flammable limits and high burning velocity.

Grobman, J.↗
NASA NTRS1973

Turbojet emissions - Hydrogen versus JP.

Preliminary data from an experimental combustor show that the NO sub x emission index, g (NO2)/kg fuel, is about three times greater for hydrogen than for JP at simulated cruise conditions. However, if these results are applied to aircraft designed for a given mission, hydrogen's higher heating value enables the aircraft to have a lower gross weight and a lower fuel flow rate so that the NO sub x emission rate, kg(NO2)/hr may be reduced about 30% compared to JP. Theoretical kinetics calculations indicate that combustors may be designed for hydrogen that could further decrease NO sub x emissions by taking advantage of hydrogen's wide flammable limits and high burning velocity.

Grobman, J.↗
NASA NTRS1976

Electrochemical performance investigations on the hydrogen depolarized CO2 concentrator

An extensive investigation of anode and cathode polarization in complete cells and half cells was conducted to determine the factors affecting HDC electrode polarization and the nature of this polarization. Matrix-electrolyte-electrode interactions and cell electrolyte composition were also investigated. The electrodes were found to have normal performance capabilities. The HDC anode polarization characteristics were correlated with a theoretical kinetic analysis; and, except for some quantitative details, a rather complete understanding of the causes for HDC electrode polarization was formulated. One of the important finding resulting from the kinetic analysis was that platinum appears to catalyze the decomposition of carbonic acid to carbon dioxide and water. It was concluded that the abnormal voltage performance of the One Man ARS HDC cells was caused by insufficient cell electrolyte volume under normal operating conditions due to deficiencies in the reservoir to cell interfacing.

Aylward, J. R.↗
NASA NTRS2004

Computational studies of Ras and PI3K

Until recently, experimental techniques in molecular cell biology have been the primary means to investigate biological risk upon space radiation. However, computational modeling provides an alternative theoretical approach, which utilizes various computational tools to simulate proteins, nucleotides, and their interactions. In this study, we are focused on using molecular mechanics (MM) and molecular dynamics (MD) to study the mechanism of protein-protein binding and to estimate the binding free energy between proteins. Ras is a key element in a variety of cell processes, and its activation of phosphoinositide 3-kinase (PI3K) is important for survival of transformed cells. Different computational approaches for this particular study are presented to calculate the solvation energies and binding free energies of H-Ras and PI3K. The goal of this study is to establish computational methods to investigate the roles of different proteins played in the cellular responses to space radiation, including modification of protein function through gene mutation, and to support the studies in molecular cell biology and theoretical kinetics models for our risk assessment project.

Ren, Lei↗
NASA NTRS1979

Possible existence and role of excited ozone precursors in the stratosphere

Laboratory kinetic experiments, quantum theoretical studies and certain recently discovered infrared emissions from the stratosphere together imply the possible existence of a metastable, energetic, and reactive form of ozone in the upper atmosphere. This species can potentially affect the upper atmospheric photochemistry and heat balance. For these reasons there is a need for further quantum theoretical and laboratory chemical kinetic studies addressing some of the relevant properties of the internally excited ozone precursors.

Prasad, S. S.↗
NASA NTRS1983

The molten carbonate carbon dioxide concentrator - Cathode performance at high CO2 utilization

An experimental study of the cathode performance of the molten carbonate carbon dioxide concentrator (MCCDC) at typical gas concentrations is reported, and the behavior is described in terms of standard electrochemical kinetic analysis. Theoretical aspects of the MCCDC are discussed, including the current-generating processes, the overpotential, and the reaction kinetics. A final working equation is derived, and the electrochemical cell is described. The parameters determined by the experiments include cathode overpotentials and removal and current efficiency as a function of current density, as well as carbon dioxide removal rate as a function of flow rate. The results are compared with data for other cells; the agreement with data for the molten carbonate fuel cell suggests that the major difference between the two cells is in the wetting characteristics. The MCCDC achieves high removal efficiencies at high current efficiencies. The lowest current efficiency recorded was 80 percent, and at most current densities, current efficiencies were above 100 percent.

Weaver, J. L.↗
NASA NTRS1997

Simulation of radiation effects on three-dimensional computer optical memories

A model was developed to simulate the effects of heavy charged-particle (HCP) radiation on the information stored in three-dimensional computer optical memories. The model is based on (i) the HCP track radial dose distribution, (ii) the spatial and temporal distribution of temperature in the track, (iii) the matrix-specific radiation-induced changes that will affect the response, and (iv) the kinetics of transition of photochromic molecules from the colored to the colorless isomeric form (bit flip). It is shown that information stored in a volume of several nanometers radius around the particle's track axis may be lost. The magnitude of the effect is dependent on the particle's track structure.

Non-NASA Center↗
NASA NTRS1983

Electrode kinetics of oxygen reduction - A theoretical and experimental analysis of the rotating ring-disc electrode method

In order to calculate most of the rate constants for the intermediate formation of H2O2 in the electroreduction of O2 to H2O, the theoretical treatments of the rotating ring-disc electrode method by Damjanovic et al. (1966, 1967), Bagotskii et al. (1968, 1969), and Wroblowa et al. (1976) are modified. Rotating ring-disc electrode experimental data obtained for O2 reduction in Pt in 0.55 M H2SO4 are used to illustrate the calculations of rate constants according to the above theoretical treatments. A simple reaction model as proposed by the first author is consistent with the experimental data. The results indicate that O2 (97 percent) reduces to H2O in a direct four-electron transfer reaction. The adsorption of O2 is probably the rate-determining step in the potential region more negative than 0.5 V vs. reversible hydrogen electrode.

Hsueh, K.-L.↗
NASA NTRS1986

Kinetic efficiencies of stellar wind bubbles

The theoretical fraction of a stellar wind's energy converted into the kinetic energy of an expanding swept-up shell is 20 percent in the classical theory of stellar wind bubbles. Observational estimates of this conversion factor based on the amount of ionized material in wind-swept shells about Wolf-Rayet stars generally yield results of 1 percent. If there is a substantial amount of neutral material in the shell, it will not be counted and the kinetic efficiency will be underestimated. Presented here is a dynamical estimate which accounts for this neutral material in deducing the kinetic efficiencies of stellar wind bubbles. Bubbles classified as wind-blown shells have kinetic efficiencies in line with theoretical expectations for energy-conserving evolution in a homogeneous medium. Ringlike nebulae have significantly lower efficiencies, probably because they have been 'poisoned' by the photoevaporation of clouds engulfed during evolution into a cloudy substrate.

Van Buren, D.↗
NASA NTRS1978

Condensation processes and the formation of cosmic grains

The case of condensation from a gas in the absence of any preexisting grains or nuclei upon which condensation can occur is considered. Some of the analysis is expected to apply to condensation on grains already present. An attempt is made to examine the basic assumptions of the various procedures used to describe condensation and to examine their applicability to astronomical systems. Attention is given to thermodynamic equilibration calculations, nucleation theory, kinetic mechanisms, the theoretical mechanisms, and condensation experiments.

Donn, B.↗
NASA NTRS1994

Surfactant-based critical phenomena in microgravity

The objective of this research project is to characterize by experiment and theoretically both the kinetics of phase separation and the metastable structures produced during phase separation in a microgravity environment. The particular systems we are currently studying are mixtures of water, nonionic surfactants, and compressible supercritical fluids at temperatures and pressures where the coexisting liquid phases have equal densities (isopycnic phases). In this report, we describe experiments to locate equilibrium isopycnic phases and to determine the 'local' phase behavior and critical phenomena at nearby conditions of temperature, pressure, and composition. In addition, we report the results of preliminary small angle neutron scattering (SANS) experiments to characterize microstructures that exist in these mixtures at different fluid densities.

Kaler, Eric W.↗
NASA NTRS2012

Particle-In-Cell Simulations of the Solar Wind Interaction with Lunar Crustal Magnetic Anomalies: Magnetic Cusp Regions

As the solar wind is incident upon the lunar surface, it will occasionally encounter lunar crustal remanent magnetic fields. These magnetic fields are small-scale, highly non-dipolar, have strengths up to hundreds of nanotesla, and typically interact with the solar wind in a kinetic fashion. Simulations, theoretical analyses, and spacecraft observations have shown that crustal fields can reflect solar wind protons via a combination of magnetic and electrostatic reflection; however, analyses of surface properties have suggested that protons may still access the lunar surface in the cusp regions of crustal magnetic fields. In this first report from a planned series of studies, we use a 1 1/2-dimensional, electrostatic particle-in-cell code to model the self-consistent interaction between the solar wind, the cusp regions of lunar crustal remanent magnetic fields, and the lunar surface. We describe the self-consistent electrostatic environment within crustal cusp regions and discuss the implications of this work for the role that crustal fields may play regulating space weathering of the lunar surface via proton bombardment.

Solar↗
NASA NTRS2014

Measurements of Protein Crystal Face Growth Rates

Protein crystal growth rates will be determined for several hyperthermophile proteins.; The growth rates will be assessed using available theoretical models, including kinetic roughening.; If/when kinetic roughening supersaturations are established, determinations of protein crystal quality over a range of supersaturations will also be assessed.; The results of our ground based effort may well address the existence of a correlation between fundamental growth mechanisms and protein crystal quality.

Gorti, S.↗