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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 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS1991

Theoretical molecular studies of astrophysical interest

When work under this grant began in 1974 there was a great need for state-to-state collisional excitation rates for interstellar molecules observed by radio astronomers. These were required to interpret observed line intensities in terms of local temperatures and densities, but, owing to lack of experimental or theoretical values, estimates then being used for this purpose ranged over several orders of magnitude. A problem of particular interest was collisional excitation of formaldehyde; Townes and Cheung had suggested that the relative size of different state-to-state rates (propensity rules) was responsible for the anomalous absorption observed for this species. We believed that numerical molecular scattering techniques (in particular the close coupling or coupled channel method) could be used to obtain accurate results, and that these would be computationally feasible since only a few molecular rotational levels are populated at the low temperatures thought to prevail in the observed regions. Such calculations also require detailed knowledge of the intermolecular forces, but we thought that those could also be obtained with sufficient accuracy by theoretical (quantum chemical) techniques. Others, notably Roy Gordon at Harvard, had made progress in solving the molecular scattering equations, generally using semi-empirical intermolecular potentials. Work done under this grant generalized Gordon's scattering code, and introduced the use of theoretical interaction potentials obtained by solving the molecular Schroedinger equation. Earlier work had considered only the excitation of a diatomic molecule by collisions with an atom, and we extended the formalism to include excitation of more general molecular rotors (e.g., H2CO, NH2, and H2O) and also collisions of two rotors (e.g., H2-H2).

Flynn, George↗
NASA NTRS1999

Pressure and Temperature Sensitive Paint Measurements on Rotors

Luminescent molecular probes imbedded in a polymer binder form a temperature or pressure paint. On excitation by light of the proper wavelength, the luminescence, which is quenched either thermally or by oxygen, is detected by a camera or photodetector. From the detected luminescent intensity, temperature and pressure can be determined. The basic photophysics, calibration, accuracy and time response of luminescent paints is described followed by applications in wind tunnels and in rotating machinery.

Sullivan, John↗
NASA NTRS1971

Molecular collisions. XIV

Atom rigid rotor problem, applying generalized phase shift rotational excitation treatment in lowest approximation

Bernstein, R. B.↗
NASA NTRS2013

Very-Low-Cost, Rugged Vacuum System

NASA, DoD, DHS, and commercial industry have a need for miniaturized, rugged, low-cost vacuum systems. Recent advances in sensor technology have led to the development of very small mass spectrometer detectors as well as other miniature analytical instruments. However, the vacuum systems to support these sensors remain large, heavy, and power-hungry. To meet this need, a miniaturized vacuum system was created based on a very small, rugged, and inexpensive- to-manufacture molecular drag pump (MDP). The MDP is enabled by the development of a miniature, veryhigh- speed, rugged, low-power, brushless DC motor optimized for wide temperature operation and long life. Such a pump represents an order-of-magnitude reduction in mass, volume, and cost over current, commercially available, state-ofthe- art vacuum pumps. The vacuum system consists of the MDP coupled to a ruggedized rough pump (for terrestrial applications or for planets with substantial atmospheres). The rotor in the MDP consists of a simple smooth cylinder of aluminum spinning at approximately 200,000 RPM inside an outer stator housing. The pump stator comprises a cylindrical aluminum housing with one or more specially designed grooves that serve as flow channels. To minimize the length of the pump, the gas is forced down the flow channels of the outer stator to the base of the pump. The gas is then turned and pulled toward the top through a second set of channels cut into an inner stator housing that surrounds the motor. The compressed gas then flows down channels in the motor housing to the exhaust port of the pump. The exhaust port of the pump is connected to a diaphragm or scroll pump. This pump delivers very high performance in a very small envelope. The design was simplified so that a smaller compression ratio, easier manufacturing process, and enhanced ruggedness can be achieved at the lowest possible cost. The machining of the rotor and stators is very simple compared to that necessary to fabricate TMP (turbo molecular pump) rotor and stator blades. Also, the symmetry of the rotor is such that dynamic balancing of the rotor is greatly simplified. Finally, because of the simplified design, the number of parts in the unit is cut by nearly a factor of three. In fact, there are only five parts, not counting the motor and off-the-shelf screws and O-rings. This reduces the amount of machining and also makes fit-up much simpler while allowing the maintenance of close tolerances.

Kline-Schoder, Robert↗
NASA NTRS1978

Effect of molecular anisotropy on beam scattering measurements

Within the energy sudden approximation, the total integral and total differential scattering cross sections are given by the angle average of scattering cross sections computed at fixed rotor orientations. Using this formalism the effect of molecular anisotropy on scattering of He by HCl and by CO is examined. Comparisons with accurate close coupling calculations indicate that this approximation is quite reliable, even at very low collision energies, for both of these systems. Comparisons are also made with predictions based on the spherical average of the interaction. For HCl the anisotropy is rather weak and its main effect is a slight quenching of the oscillations in the differential cross sections relative to predictions of the spherical averaged potential. For CO the anisotropy is much stronger, so that the oscillatory pattern is strongly quenched and somewhat shifted. It appears that the sudden approximation provides a simple yet accurate method for describing the effect of molecular anisotropy on scattering measurements.

Goldflam, R.↗
NASA NTRS1982

Millimeter and submillimeter laboratory spectroscopy - Recent results of astrophysical interest

Recent laboratory spectroscopic results on the transient neutral species CCH, NH2, and NaH, the molecular ions HCO(+), N2H(+), and CO(+), and the light asymmetric internal rotor HOOH are reviewed. It is shown that the shorter millimeter and submillimeter spectral region offers a number of advantages, even in the laboratory. Attention is also given to the requirements for theoretical models capable of the accurate spectral predictions required for many astrophysical applications. The results presented here are seen as demonstrating that millimeter and submillimeter microwave spectroscopy provides a sensitive and flexible means of studying short-lived species in the laboratory. It is believed that, in combination with the appropriate theoretical approach, studies of this type are capable of providing accurate spectral maps over wide spectral regions for most species of astrophysical importance.

De Lucia, F. C.↗
NASA NTRS2015

The Effect of Surface Chemical Functionality Upon Ice Adhesion

In nature, anti-freeze proteins present in fish utilize specific organic functionalities to disrupt ice crystal formation and propagation. Based on these structures, surfaces with controlled chemical functionality and chain length were evaluated both experimentally and computationally to assess the effect of both parameters in mitigating ice formation. Linear aliphatic dimethylethoxysilanes terminated with methyl or hydroxyl groups were prepared, characterized, and used to coat aluminum. The effect upon icing using a microdroplet freezing apparatus and the Adverse Environment Rotor Test Stand found hydroxyl-terminated materials exhibited a greater propensity for ice formation and adhesion. Molecular dynamics simulations of a silica substrate bearing functionalized species of similar composition were brought into contact with a pre-equilibrated ice crystal. Several parameters including chain mobility were monitored to ascertain the size of a quasi-liquid layer. The studies suggested that chain mobility affected the interface between ice and the surface more than terminal group chemical composition.

Smith, Joseph G., Jr.↗
NASA NTRS2000

The Rotational Spectrum of Iodine Dioxide, OIO

The rotational spectra of OIO in its ground vibrational and first excited bending states have been observed for the first time. OIO was formed initially from the products of a microwave discharge in O2 passing over molecular iodine and later with greater yield in a DC discharge through a mixture of O2 and I2 vapor. OIO is an asymmetric prolate rotor (kappa = -0.690) with a (sup 2)B(sub 1) electronic ground state. Over 550 ground state transitions and over 160 transitions of the excited bending state have been included in the fits. The resulting parameters are well determined and will be compared to those recently published for OBrO and OClO. These will be interpreted in terms of the molecular geometry, harmonic force field, and electronic structure.

Miller, Charles E.↗
NASA NTRS1991

Theoretical studies of molecular collisions

The following subject areas are covered: (1) total integral reactive cross sections and vibrationally resolved reaction probabilities for F + H2 = HF + H; (2) a theoretical study of inelastic O + N2 collisions; (3) body frame close coupling wave packet approach to gas phase atom-rigit rotor inelastic collisions; (4) wave packet study of gas phase atom-rigit motor scattering; (5) the application of optical potentials for reactive scattering; (6) time dependent, three dimensional body frame quantal wave packet treatment of the H + H2 exchange reaction; (7) a time dependent wave packet approach to atom-diatom reactive collision probabilities; (8) time dependent wave packet for the complete determination of s-matrix elements for reactive molecular collisions in three dimensions; (9) a comparison of three time dependent wave packet methods for calculating electron-atom elastic scattering cross sections; and (10) a numerically exact full wave packet approach to molecule-surface scattering.

Kouri, Donald J.↗
NASA NTRS1996

Ultralow Friction in a Superconducting Magnetic Bearing

Passive levitation by superconducting magnetic bearings can be utilized in flywheels for energy storage. Basic design criteria of such a bearing are high levitation force, sufficient vertical and horizontal stability and low friction. A test facility was built for the measurement and evaluation of friction in a superconducting magnetic bearing as a function of operating temperature and pressure in the vacuum vessel. The bearing consists of a commercial disk shaped magnet levitated above single grain, melt-textured YBCO high-temperature superconductor material. The superconductor was conduction cooled by an integrated AEG tactical cryocooler. The temperature could be varied from 50 K to 80 K. The pressure in the vacuum chamber was varied from 1 bar to 10(exp -5) mbar. At the lowest pressure setting, the drag torque shows a linear frequency dependence over the entire range investigated (0 less than f less than 40 Hz). Magnetic friction, the frequency independent contribution, is very low. The frequency dependent drag torque is generated by molecular friction from molecule-surface collisions and by eddy currents. Given the specific geometry of the set-up and gas pressure, the molecular drag torque can be estimated. At a speed of 40 Hz, the coefficient of friction (drag-to-lift ratio) was measured to be mu = 1.6 x 10(exp -7) at 10(exp -5) mbar and T = 60 K. This is equivalent to a drag torque of 7.6 x 10(exp -10) Nm. Magnetic friction causes approx. 1% of the total losses. Molecular friction accounts for about 13% of the frequency dependent drag torque, the remaining 87% being due to eddy currents and losses from rotor unbalance. The specific energy loss is only 0.3% per hour.

Bornemann, Hans J.↗
NASA NTRS1993

Calculation of molecular excitation rates

State-to-state collisional excitation rates for interstellar molecules observed by radio astronomers continue to be required to interpret observed line intensities in terms of local temperatures and densities. A problem of particular interest is collisional excitation of water which is important for modeling the observed interstellar masers. In earlier work supported by a different NASA Grant, excitation of water in collisions with He atoms was studied; after many years of successively more refined calculations that problem now seems to be well understood, and discrepancies with earlier experimental data for related (pressure broadening) phenomena are believed to reflect experimental errors. Because of interstellar abundances, excitation by H2, the dominant interstellar species, is much more important than excitation by He, although it has been argued that rates for excitation by these are similar. Under the current grant theoretical study of this problem has begun which is greatly complicated by the additional degrees of freedom which must be included both in determining the interaction potential and also in the molecular scattering calculation. We have now computed the interaction forces for nearly a thousand molecular geometries and are close to having an acceptable global fit to these points which is necessary for the molecular dynamics calculations. Also, extensive modifications have been made to the molecular scattering code, MOLSCAT. These included coding the rotational basis sets and coupling matrix elements required for collisions of an asymmetric top with a linear rotor. A new method for numerical solution of the coupled equations has been incorporated. Because of the long-ranged nature of the water-hydrogen interaction it is necessary to integrate the equations to rather large intermolecular separations, and the integration methods previously available in MOLSCAT are not ideal for such cases. However, the method used by Alexander in his HIBRIDON code is particularly suited for such cases. We have obtained this code and incorporated that part which solves the coupled differential equations as an option in the MOLSCAT program.

Flynn, George↗
NASA NTRS1974

Orientational invariance of the rotational transition probability in the sudden approximation

Semiclassical collisions of an atom with a rigid-rotor molecule are examined in the sudden approximation. The rotational transition probability is shown to be invariant with respect to the choice of orientation for the molecular coordinate system; this fact contradicts recently reported results of a computer analysis. The present analysis may lead to an improved interpretation of recent molecular beam measurements.

Stallcop, J. R.↗
NASA NTRS2020

Effects of Hydrogen Bonding and Molecular Chain Flexibility of Substituted n-Alkyldimethylsilanes On Impact Ice Adhesion Shear Strength

The effects of hydrogen bonding and molecular flexibility upon ice adhesion shear strength were investigated using aluminum substrates coated with substituted n-alkyldimethylalkoxysilanes. The location of the chemical group substitution was on the opposing end of the linear n-alkyl chain with respect to silicon. Three hydrogen-bonding characteristics were evaluated: 1) non-hydrogen bonding, 2) donor/acceptor, and 3) acceptor. Varying the length of the n-alkyl chain provided an assessment of molecular chain flexibility. Coated and uncoated aluminum surfaces were characterized by receding water contact angle and surface roughness. Ice adhesion shear strength was determined in the Adverse Environment Rotor Test Stand facility from -16 to -8°C that simulated aircraft in-flight icing conditions within the FAR Part 25/29 Appendix C icing envelope. Surface roughness of the coatings was similar allowing for comparison of the test results. An adhesion reduction factor, based on the ice adhesion shear strength data with respect to uncoated aluminum obtained at the same temperature, was calculated to compare the data. The results revealed complex interactions with impacting supercooled water droplets that were interdependent upon ice accretion temperature, surface energy characteristics of water and ice, hydrogen bonding characteristic of the substituent, and length of the n-alkyl chain. To aid in explaining the results, 1) changes in the surface energy component (i.e., non-polar and polar) values that water undergoes during its’ phase change from liquid to solid that arise from the freezing of impacting supercooled water droplets on the surface depended upon the temperature during accretion were taken into account and 2) the physical properties (i.e., water solubility and melting point) of small compounds analogous to the substituted n-alkyldimethylalkoxysilanes used in this study were compared.

Smith, Joseph G.↗
NASA NTRS1972

Classical scattering calculations for diatomic molecules: A general procedure and application to the microwave spectrum O2

Many properties of gaseous systems such as electromagnetic absorption and emission, sound dispersion and absorption, may be elucidated if the nature of collisions between the particles in the system is understood. A procedure for the calculation of the classical trajectories of two interacting diatomic molecules is described. The dynamics of the collision will be assumed to be that of two rigid rotors moving in a specified potential. The actual outcome of a representative sample of many trajectories at 298K was computed, and the use of these values at any temperature for calculations of various molecular properties will be described. Calculations performed for the O2 microwave spectrum are given to demonstrate the use of the procedure described.

Mingelgrin, U.↗