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Results for “Lennard-Jones”

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 NTRS1962

Estimated Viscosities and Thermal Conductivities of Gases at High Temperatures

Viscosities and thermal conductivities, suitable for heat-transfer calculations, were estimated for about 200 gases in the ground state from 100 to 5000 K and 1-atmosphere pressure. Free radicals were included, but excited states and ions were not. Calculations for the transport coefficients were based upon the Lennard-Jones (12-6) potential for all gases. This potential was selected because: (1) It is one of the most realistic models available and (2) intermolecular force constants can be estimated from physical properties or by other techniques when experimental data are not available; such methods for estimating force constants are not as readily available for other potentials. When experimental viscosity data were available, they were used to obtain the force constants; otherwise the constants were estimated. These constants were then used to calculate both the viscosities and thermal conductivities tabulated in this report. For thermal conductivities of polyatomic gases an Eucken-type correction was made to correct for exchange between internal and translational energies. Though this correction may be rather poor at low temperatures, it becomes more satisfactory with increasing temperature. It was not possible to obtain force constants from experimental thermal conductivity data except for the inert atoms, because most conductivity data are available at low temperatures only (200 to 400 K), the temperature range where the Eucken correction is probably most in error. However, if the same set of force constants is used for both viscosity and thermal conductivity, there is a large degree of cancellation of error when these properties are used in heat-transfer equations such as the Dittus-Boelter equation. It is therefore concluded that the properties tabulated in this report are suitable for heat-transfer calculations of gaseous systems.

HEAT TRANSFER↗
NASA NTRS1964

Second and third virial coefficients for hydrogen

Second and third virial coefficients for parahydrogen have been derived from closely spaced PVT data from 24 to 100 "K. They are in good agreement at 100 OK with published data for normal hydrogen. Analytical representations of the combined data from about 20 to 423 "K are presented which may be useful in computation of thermodynamic functions of the gas. These formulas are related to those resulting from the use of the Lennard-Jones potential.

HYDROGEN↗
NASA NTRS1972

Comparison of experimental and theoretical pressure-broadened atomic line shapes.

Line-structure calculations of the longer wavelength resonance line of cesium pressurized by argon are compared with experimental values over a range of perturber relative densities from 0.5 to 61. The main features of the line shapes are reproduced by the general pressures method using Lennard-Jones potentials. The calculations indicate that results are very sensitive to the potential parameters employed, but are not sensitive to changes in the temperature. The data are also compared with the method that makes the quasi-static approximation and with the high-pressure limit that leads to a Gaussian line profile. The former technique yields good agreement over the range of pressures where the approximation is warranted, and the latter appears to have several disadvantages.

Atakan, A. K.↗
NASA NTRS1972

Collision integrals for isotopic hydrogen molecules.

The study was undertaken to determine the effects of reduced mass and differences in asymmetry on the collision integrals and thermal diffusion factors of isotopic hydrogen systems. Each system selected for study consisted of two diatoms, one in the j = 0 rotation state and the other in the j = 1 state. The molecules interacted with a Lennard-Jones type potential modified to include angular terms. A set of cross sections and collision integrals were obtained for each system.

Brown, N. J.↗
NASA NTRS1973

Theory of satellite structures on spectral-line profiles.

A systematic comparison with experiment of various explanations for the problem of satellite-band formation on spectral-line profiles was initiated. The experiments were performed under a variety of conditions in an effort to construct a consistent model of entire line shapes. A composite theory is detailed which is the result of the insights of many individuals. The calculations indicate that the main features of the problem, the line, the high-intensity red satellites, and the blue satellite can be described simultaneously. The results also indicate that widely different potentials can lead to very similar line profiles. Ancillary conclusions are presented concerning the role of Lennard-Jones potentials in line-shape calculations.

Atakan, A. K.↗
NASA NTRS1974

Transport properties of N2 gas at cryogenic temperatures

The viscosity and thermal conductivity of nitrogen gas for the temperature range 5 K - 135 K have been computed from the second Chapman-Enskog approximation. Quantum effects, which become appreciable at the lower temperatures, are included by utilizing collision integrals based on quantum theory. A Lennard-Jones (12-6) potential was assumed. The computations yield viscosities about 20 percent lower than those predicted for the high end of this temperature range by the method of corresponding states, but the agreement is excellent when the computed values are compared with existing experimental data.

Pearson, W. E.↗
NASA NTRS1974

Nonequilibrium boundary layer at a stagnation point for a hydrogen-helium stream over ablating graphite

The nonequilibrium axisymmetric stagnation point boundary layer over an ablating graphite surface is considered. The external stream is a high temperature mixture of hydrogen and helium. Variable thermodynamic and transport properties are assumed. Lennard-Jones potential model is used to calculate the transport coefficients of each species. Although the mixture rules for viscosity of the gas mixture are used, the weighting functions are more sophisticated than those commonly employed. For the conductivity of the mixture, generalized Wassiljewa coefficients are used. Seven species with 28 dissociation/recombination reactions are considered. Hansen's model for the dissociation rate constants is employed. The recombination rate constants are obtained by invoking detailed balance principles assisted by the JANAF thermodynamic data and the Hansen-Pearson thermodynamic data for C3.

Liu, T.-M.↗