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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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All sourcesNASA NTRSDOE OSTI
NASA NTRS1959

Interactions Between Ground-State Nitrogen Atoms and Molecules

Potential-energy curves for nitrogen atom (N-N) interactions corresponding to the X (1)Sigma(sup +, sub g), A (3)Sigma(sup +, sub u), (5)Sigma(sup +, sub g), (7)Sigma(sup +, sub u), B (3) Pi(sub g), C (3)(Pi(su u)and a (1)Pi(sub g) states of the nitrogen molecule N2 as well as curves for the atom-molecules (N-N2) and molecule-molecule (N2-N2) interactions have been calculated. All calculations have been based as nearly as possible on experimental data, including spectroscopically determined vibrational energy levels, scattering cross sections of atomic beams in gases, and measured vibrational relaxation times. In cases where experimental data were not available, approximate quantum-mechanical calculations have been made. Results obtained by these various methods are remarkably consistent with one another and are believed to have good accuracy.

Vanderslice, Joseph T.↗
NASA NTRS2013

Uncertainty Determination for Aeroheating in Uranus and Saturn Probe Entries by the Monte Carlo Method

The 2013-2022 Decaedal survey for planetary exploration has identified probe missions to Uranus and Saturn as high priorities. This work endeavors to examine the uncertainty for determining aeroheating in such entry environments. Representative entry trajectories are constructed using the TRAJ software. Flowfields at selected points on the trajectories are then computed using the Data Parallel Line Relaxation (DPLR) Computational Fluid Dynamics Code. A Monte Carlo study is performed on the DPLR input parameters to determine the uncertainty in the predicted aeroheating, and correlation coefficients are examined to identify which input parameters show the most influence on the uncertainty. A review of the present best practices for input parameters (e.g. transport coefficient and vibrational relaxation time) is also conducted. It is found that the 2(sigma) - uncertainty for heating on Uranus entry is no more than 2.1%, assuming an equilibrium catalytic wall, with the uncertainty being determined primarily by diffusion and H(sub 2) recombination rate within the boundary layer. However, if the wall is assumed to be partially or non-catalytic, this uncertainty may increase to as large as 18%. The catalytic wall model can contribute over 3x change in heat flux and a 20% variation in film coefficient. Therefore, coupled material response/fluid dynamic models are recommended for this problem. It was also found that much of this variability is artificially suppressed when a constant Schmidt number approach is implemented. Because the boundary layer is reacting, it is necessary to employ self-consistent effective binary diffusion to obtain a correct thermal transport solution. For Saturn entries, the 2(sigma) - uncertainty for convective heating was less than 3.7%. The major uncertainty driver was dependent on shock temperature/velocity, changing from boundary layer thermal conductivity to diffusivity and then to shock layer ionization rate as velocity increases. While radiative heating for Uranus entry was negligible, the nominal solution for Saturn computed up to 20% radiative heating at the highest velocity examined. The radiative heating followed a non-normal distribution, with up to a 3x variation in magnitude. This uncertainty is driven by the H(sub 2) dissociation rate, as H(sub 2) that persists in the hot non-equilibrium zone contributes significantly to radiation.

Palmer, Grant↗
NASA NTRS1960

Interactions between Ground State Oxygen Atoms and Molecules: O - O and O (sub2) - O (sub2)

Potential energy curves for O - O interactions corresponding to the X (sup 3) Sigma - g, 1 delta g, 1 Sigma plus g, 3 delta u, A3 Sigma plus u, 1 Sigma - u, and B3 Sigma states of O (sub 2) have been calculated from spectroscopic data by the Rydberg‐Klein‐Rees method. Curves for the remaining twelve states of O (sub 2) dissociating to ground state atoms have been obtained from relations derived from approximate quantum‐mechanical calculations, and checked against the meager experimental information available. Two semi‐independent calculations have been made, and are in good agreement with each other. The quantum‐mechanical relations also lead to an approximate O (sub 2) - O (sub 2) interaction, which is consistent with interactions derived from vibrational relaxation times and from high‐temperature gas viscosity data.

Vanderslice, Joseph T.↗
NASA NTRS1964

Spin-lattice relaxation in ruby.

Spin-lattice relaxation times for ruby of very low chromium concentration at low temperatures for one-phonon kronig-van vleck process

LATTICE VIBRATION↗
NASA NTRS1985

Electron-impact vibrational excitation rates in the flow field of aeroassisted orbital transfer vehicles

This paper examines the vibrational excitation rate processes expected in the flow field of aeroassisted orbital transfer vehicles (AOTVs). An analysis of the multiple-quantum vibrational excitation processes by electron impact is made to predict the vibrational excitation cross sections, rate coefficients, and relaxation times which control vibrational temperature. The expression for the rate of electron-vibration energy transfer is derived by solving the system of master equations which account for the multiple-level transitions. The vibrational excitation coefficients, which are the prerequisite physical quantities in solving the obtained vibrational equation, are calculated based on the theoretically predicted cross sections. These cross sections are obtained from quantum mechanical calculations, based on the concept that vibrational excitation of molecules by electron impact occurs through formation of an intermediate negative ion state. Finally, the modified Landau-Teller-type rate equation, which is suitable for the numerical calculations for the AOTV flow fields, is suggested.

Lee, J.-H.↗
NASA NTRS1994

Theoretical studies of a molecular beam generator

We consider the problem of modeling a high temperature diatomic gas N2 flowing through a converging-diverging high expansion nozzle. The problem is modeled in two ways. The first model uses a single temperature with variable specific heats as functions of this temperature. For the second model we assume that the various degrees of freedom all have a Boltzmann population distribution which means that each degree of freedom has its own temperature and consequently each system state can be characterized by these temperatures. This suggests the formulation of a second model with a vibrational degree of freedom as having its own temperature along with a rotational-translational degree of freedom with its own temperature. Initially the vibrational degree of freedom is excited by heating the gas to a high temperature. As the high temperature gas expands through the nozzle throat there is a sudden drop in the rotational-translational temperature along with a finite relaxation time for the vibrational degree of freedom to achieve equilibrium with the rotational-translational degree of freedom. That is, the temperature change that occurs when the N2 gas passes through the nozzle throat is so great that the changes in the vibrational degree of freedom lags behind the rotational-translational energy changes. The resulting relaxation time is finite. It is in this context that the term nonequilibrium is used. That is, the term nonequilibrium denotes the fact that the energy content of the various degrees of freedom are characterized by two temperatures. We neglect any chemical reactions resulting from the high temperatures which could also add nonequilibrium effects. We develop the basic equations for the two models in various forms in order to check the derivations with other sources. The final form which is solved numerically consists of the scaled equations in a conservative dimensionless form.

Heinbockel, John H.↗
NASA NTRS1995

Nozzle flow with vibrational nonequilibrium

This research concerns the modeling and numerical solutions of the coupled system of compressible Navier-Stokes equations in cylindrical coordinates under conditions of equilibrium and nonequilibrium thermodynamics. The problem considered was the modeling of a high temperature diatomic gas N2 flowing through a converging-diverging high expansion nozzle. The problem was modeled in two ways. The first model uses a single temperature with variable specific heats as functions of this temperature. For the second model we assume that the various degrees of freedom all have a Boltzmann distribution and that there is a continuous redistribution of energy among the various degrees of freedom as the gas passes through the nozzle. Each degree of freedom is assumed to have its own temperature and, consequently, each system state can be characterized by these temperatures. This suggests that formulation of a second model with a vibrational degree of freedom along with a rotational-translation degree of freedom, each degree of freedom having its own temperature. Initially the vibrational degree of freedom is excited by heating the gas to a high temperature. As the high temperature gas passes through the nozzle throat there is a sudden drop in temperature along with a relaxation time for the vibrational degree of freedom to achieve equilibrium with the rotational-translation degree of freedom. That is, we assume that the temperature change upon passing through the throat is so great that the changes in the vibrational degree of freedom occur at a much slower pace and consequently lags behind the rotational-translational energy changes. This lag results in a finite relaxation time. In this context the term nonequilibrium is used to denote the fact that the energy content of the various degrees of freedom are characterized by two temperatures. We neglect any chemical reactions which could also add nonequilibrium effects. We develop the energy equations for the nonequilibrium model from first principles. The resulting equations, which model the nozzle flow, can be expressed in various forms. In most forms the resulting equations are coupled systems of nonlinear partial differential equations subject to certain boundary conditions. To solve the resulting coupled system of nonlinear partial differential equations, several numerical techniques were investigated: (1) the explicit MacCormack method, (2) the explicit-implicit MacCormack method, (3) the method of operator splitting, (4) factorization schemes, and (5) the Steger-Warming scheme.

Heinbockel, J. H.↗
NASA NTRS1970

Ultrasonic absorption in H2S

Ultrasonic absorption in hydrogen sulfide, measuring vibrational and rotational relaxation times as function of temperature

Bass, H. E.↗
NASA NTRS1995

Nozzle Flow with Vibrational Nonequilibrium

Flow of nitrogen gas through a converging-diverging nozzle is simulated. The flow is modeled using the Navier-Stokes equations that have been modified for vibrational nonequilibrium. The energy equation is replaced by two equations. One equation accounts for energy effects due to the translational and rotational degrees of freedom, and the other accounts for the affects due to the vibrational degree of freedom. The energy equations are coupled by a relaxation time which measures the time required for the vibrational energy component to equilibrate with the translational and rotational energy components. An improved relaxation time is used in this thesis. The equations are solved numerically using the Steger-Warming flux vector splitting method and the Implicit MacCormack method. The results show that uniform flow is produced outside of the boundary layer. Nonequilibrium exists in both the converging and diverging nozzle sections. The boundary layer region is characterized by a marked increase in translational-rotational temperature. The vibrational temperature remains frozen downstream of the nozzle, except in the boundary layer.

Landry, John Gary↗
DOE OSTI2021

Mode-Selective Vibrational Energy Transfer Dynamics in 1,3,5-Trinitroperhydro-1,3,5-triazine (RDX) Thin Films

The coupling of inter- and intramolecular vibrations plays a critical role in initiating chemistry during the shock-to-detonation transition in energetic materials. In this work, we report on the subpicosecond to subnanosecond vibrational energy transfer (VET) dynamics of the solid energetic material 1,3,5-trinitroperhydro-1,3,5-triazine (RDX) by using broadband, ultrafast infrared transient absorption spectroscopy. Experiments reveal VET occurring on three distinct time scales: subpicosecond, 5 ps, and 200 ps. The ultrafast appearance of signal at all probed modes in the mid-infrared suggests strong anharmonic coupling of all vibrations in the solid, whereas the long-lived evolution demonstrates that VET is incomplete, and thus thermal equilibrium is not attained, even on the 100 ps time scale. Density functional theory and classical molecular dynamics simulations provide valuable insights into the experimental observations, revealing compression-insensitive time scales for the initial VET dynamics of high-frequency vibrations and drastically extended relaxation times for low-frequency phonon modes under lattice compression. Mode selectivity of the longest dynamics suggests coupling of the N–N and axial NO2 stretching modes with the long-lived, excited phonon bath.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1992

Electron-impact vibrational relaxation in high-temperature nitrogen

Vibrational relaxation process of N2 molecules by electron-impact is examined for the future planetary entry environments. Multiple-quantum transitions from excited states to higher/lower states are considered for the electronic ground state of the nitrogen molecule N2 (X 1Sigma-g(+)). Vibrational excitation and deexcitation rate coefficients obtained by computational quantum chemistry are incorporated into the 'diffusion model' to evaluate the time variations of vibrational number densities of each energy state and total vibrational energy. Results show a non-Boltzmann distribution of number densities at the earlier stage of relaxation, which in turn suppresses the equilibrium process but affects little the time variation of total vibrational energy. An approximate rate equation and a corresponding relaxation time from the excited states, compatible with the system of flow conservation equations, are derived. The relaxation time from the excited states indicates the weak dependency of the initial vibrational temperature. The empirical curve-fit formula for the improved e-V relaxation time is obtained.

Lee, Jong-Hun↗
NASA NTRS1965

Approach to equilibrium.

Time dependent behavior of isolated system consisting of many spins in solid lattice, assuming spin-spin interactions

SPIN-LATTICE RELAXATION↗
DOE OSTI2025

Measurements and kinetic modeling of O 2 vibrational kinetics in O 2 –Ar mixtures partially dissociated by a Ns pulse discharge

Vibrational kinetics of O 2 is studied during the O atom recombination in an O 2 –Ar mixture, partially dissociated by a burst of ns discharge pulses in a heated plasma flow reactor. The time-resolved temperature in the discharge afterglow is determined by Rayleigh scattering. Time-resolved O atom number density is measured by ps Two-Photon absorption Laser Induced Fluorescence, calibrated in xenon. Time-resolved vibrational level populations of molecular oxygen, O 2 (v= 8–20), are measured by ps Laser Induced Fluorescence (LIF), with the absolute calibration by NO LIF. Time-resolved ozone number density is monitored by broadband UV absorption. The results are compared with the predictions of a state-specific kinetic model. The experimental data indicate a rapid initial decay of O 2 (v) populations generated by electron impact in the discharge, due to the vibration-translation (V–T) relaxation by O atoms. This is followed by a slower population reduction, on the time scale much longer compared to that for V–T relaxation or vibration-vibration (V–V) exchange. Both O atoms and the O 2 (v) populations decay on the same time scale, indicating that chemical reactions initiated by the O atom recombination result in the generation of vibrationally excited O 2 molecules. These trends are reproduced by the kinetic model, which shows that the reaction of O atoms with ozone is the dominant pathway of O 2 (v) generation at the present conditions. The predicted relative O 2 (v) populations are close to the experimental results, but absolute number densities differ from the experimental data. This is likely due to uncertainties in the absolute calibration of LIF measurements and in the spectroscopic model used in the data reduction. The present work demonstrates the capability for the absolute, time-resolved measurements of vibrationally excited O 2 in recombining gas flows, to quantify the energy partition in the recombination reactions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1994

Rotational relaxation of molecular hydrogen at moderate temperatures

Using a coupled rotation-vibration-dissociation model the rotational relaxation times for molecular hydrogen as a function of final temperature (500-5000 K), in a hypothetical scenario of sudden compression, are computed. The theoretical model is based on a master equation solver. The bound-bound and bound-free transition rates have been computed using a quasiclassical trajectory method. A review of the available experimental data on the rotational relaxation of hydrogen is presented, with a critical overview of the method of measurements and data reduction, including the sources of errors. These experimental data are then compared with the computed results.

COUPLED ROTATION VIBRATION DIS↗
NASA NTRS1992

Analysis of sonic boom data to quantify distortions of shock profiles

Researchers at Penn State have been examining some sonic boom waveforms recorded during overflights by the Air Force which have become available to NASA and its contractors. The quality of the digitized data and the supporting meteorological data was such that one could test the applicability of molecular relaxation theories. In the late sixties, it had been supposed that the finite rise times in the absence of turbulence had neglected the vibrational relaxation of nitrogen molecules. Bass et al. have demonstrated that molecular relaxation definitely gives the correct order of magnitude of the observed rise times. However, the Air Force data in conjunction with the recent steady-state shock profile model theory of Kang and Pierce give the first opportunity to make a detailed quantitative assessment of the molecular relaxation hypothesis. Currently an investigation is ongoing to establish a method of quantifying the distortion of a sonic boom wave from a classic N-wave shape using the Air Force data taken at Edwards AFB in 1987. Using the premise that energy will be conserved approximately for a sonic boom wave both before and after the boom passes through the Earth's turbulent boundary layer, a classic undistorted waveform is constructed from the distorted signature received at the ground. A correlation between the mean-squared deviation of the distorted and undistorted waveforms and the distance the boom travels through the turbulence is sought.

Gionfriddo, Thomas A.↗
NASA NTRS1960

A Technique for Determining Relaxation Times by Free-Flight Tests of Low-Fineness-Ratio Cones; with Experimental Results for Air at Equilibrium Temperatures up to 3440 K

This report describes a technique which combines theory and experiments for determining relaxation times in gases. The technique is based on the measurement of shapes of the bow shock waves of low-fineness-ratio cones fired from high-velocity guns. The theory presented in the report provides a means by which shadowgraph data showing the bow waves can be analyzed so as to furnish effective relaxation times. Relaxation times in air were obtained by this technique and the results have been compared with values estimated from shock tube measurements in pure oxygen and nitrogen. The tests were made at velocities ranging from 4600 to 12,000 feet per second corresponding to equilibrium temperatures from 35900 R (19900 K) to 6200 R (34400 K), under which conditions, at all but the highest temperatures, the effective relaxation times were determined primarily by the relaxation time for oxygen and nitrogen vibrations.

Stephenson, Jack D.↗