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Results for “MOLECULAR THEORY”

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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
NASA NTRS1983

Laboratory studies at high resolution of the infrared absorption spectra of a number of gases found in planetary atmospheres

The infrared absorption spectra of a number of gases found in planetary atmospheres were studied at high resolution. Absorption line measurements which can be of value for the interpretation of planetary spectra in terms of molecular abundances and conditions in the planetary atmospheres were provided. The high resolution spectra have yielded measurements of individual vibration rotation line parameters including positions, strengths, pressure broadened widths and, where assignments were unknown, the temperature sensitivity of the strengths. Such information allows the determinations of the absorption of a given molecular gas under planetary conditions of temperature and pressure and at the same time it provides the data necessary if the spectra are to be understood in terms of basic molecular theory. Thus this work has included spectral analysis in the form of line assignments as well as fitting of the data to Hamiltonian models. Such fitting is very useful in that it helps to confirm and extend the assignments.

Hunt, R. H.↗
NASA NTRS1988

Electrohydrodynamic migration of charged droplets in an insulating fluid

The motion of charged, conducting droplets present in an insulating fluid medium is analyzed under the action of an electric field, in microgravity. Previous analyses of this problem have considered the Maxwell stresses as the only driving force. In the present study, arguments from macroscopic thermodynamics and the molecular theory of surface tension are used to show that the surface tension gradients can be induced due to the variation of the electric potential on the interface. In the limit of Reynolds numbers small compared to unity, the terminal velocity of migration of the droplet is calculated under the combined action of the Maxwell stresses and the surface tension gradients. The results show that there are no surface tension gradients (i.e., no electric potential variation at the interface) in a case that is due to the convection of the surface charges, surface tension gradients do exist and tend to reduce the terminal velocity of the droplet. The shape of the droplet altered by the motion was also calculated, when the deformations from the spherical shape are small.

Balasubramaniam, R.↗
NASA NTRS1988

Electrohydrodynamic migration of charged droplets in an insulating fluid

The motion of charged, conducting droplets present in an insulating fluid medium is analyzed under the action of an electric field, in microgravity. Previous analyses of this problem have considered the Maxwell stresses as the only driving force. In the present study, arguments from macroscopic thermodynamics and the molecular theory of surface tension are used to show that the surface tension gradients can be induced due to the variation of the electric potential on the interface. In the limit of Reynolds numbers small compared to unity, the terminal velocity of migration of the droplet is calculated under the combined action of the Maxwell stresses and the surface tension gradients. The results show that there are no surface tension gradients (i.e., no electric potential variation at the interface) in a case that is due to the convection of the surface charges, surface tension gradients do exist and tend to reduce the terminal velocity of the droplet. The shape of the droplet altered by the motion was also calculated, when the deformations from the speherical shape are small.

Balasubramaniam, R.↗
NASA NTRS2014

Computational Design of Materials: Planetary Entry to Electric Aircraft and Beyond

NASA's projects and missions push the bounds of what is possible. To support the agency's work, materials development must stay on the cutting edge in order to keep pace. Today, researchers at NASA Ames Research Center perform multiscale modeling to aid the development of new materials and provide insight into existing ones. Multiscale modeling enables researchers to determine micro- and macroscale properties by connecting computational methods ranging from the atomic level (density functional theory, molecular dynamics) to the macroscale (finite element method). The output of one level is passed on as input to the next level, creating a powerful predictive model.

Materials Design↗
NASA NTRS1982

Surface tension and contact angles: Molecular origins and associated microstructure

Gradient theory converts the molecular theory of inhomogeneous fluid into nonlinear boundary value problems for density and stress distributions in fluid interfaces, contact line regions, nuclei and microdroplets, and other fluid microstructures. The relationship between the basic patterns of fluid phase behavior and the occurrence and stability of fluid microstructures was clearly established by the theory. All the inputs of the theory have molecular expressions which are computable from simple models. On another level, the theory becomes a phenomenological framework in which the equation of state of homogeneous fluid and sets of influence parameters of inhomogeneous fluids are the inputs and the structures, stress tensions and contact angles of menisci are the outputs. These outputs, which find applications in the science and technology of drops and bubbles, are discussed.

Davis, H. T.↗
NASA NTRS1973

Glauber-theory approach for molecular vibrational excitations

Molecular vibrational excitations by charged-particle impact are investigated within the Glauber-theory approach. Theoretical results for electron-H2 scattering give good agreement with experimental data. We study the physical effects responsible for the structures in the differential cross section.

Chang, T. N.↗
NASA NTRS1994

An improved quasistatic line-shape theory: The effects of molecular motion on the line wings

A theory is presented for the modification of the line-shape functions and absorption coefficient due to the breakdown of the quasistatic approximation. This breakdown arises from the effects of molecular motion and increases the absorption in the near wings. Numerical calculations for the high-frequency wing of the nu(sub 3) band of CO2 broadened by Ar are reported and it is shown that these effects are significant near the bandhead. The importance of such corrections in other spectral regions and for other systems is discussed briefly.

Ma, Q.↗
NASA NTRS1982

On-orbit free molecular flow aerodynamic characteristics of a proposal space operations center configuration

A proposed configuration for a Space Operations Center is presented in its eight stages of buildup. The on orbit aerodynamic force and moment characteristics were calculated for each stage based upon free molecular flow theory. Calculation of the aerodynamic characteristics was accomplished through the use of an orbital aerodynamic computer program, and the computation method is described with respect to the free molecular theory used. The aerodynamic characteristics are presented in tabulated form for each buildup stage at angles of attack from 0 to 360 degrees and roll angles from -60 to +60 degrees. The reference altitude is 490 kilometers, however, the data should be applicable for altitudes below 490 kilometers down to approximately 185 kilometers.

Romere, P. O.↗
NASA NTRS1995

Applications of Quantum Theory of Atomic and Molecular Scattering to Problems in Hypersonic Flow

The general status of a grant to investigate the applications of quantum theory in atomic and molecular scattering problems in hypersonic flow is summarized. Abstracts of five articles and eleven full-length articles published or submitted for publication are included as attachments. The following topics are addressed in these articles: fragmentation of heavy ions (HZE particles); parameterization of absorption cross sections; light ion transport; emission of light fragments as an indicator of equilibrated populations; quantum mechanical, optical model methods for calculating cross sections for particle fragmentation by hydrogen; evaluation of NUCFRG2, the semi-empirical nuclear fragmentation database; investigation of the single- and double-ionization of He by proton and anti-proton collisions; Bose-Einstein condensation of nuclei; and a liquid drop model in HZE particle fragmentation by hydrogen.

Malik, F. Bary↗
NASA NTRS1989

The effect of ionization on the infrared absorption spectra of PAHs: A preliminary report

The emission lines observed in many interstellar IR sources at 3.28, 6.2, 7.7, 8.7, and 11.3 microns are theorized to originate from polycyclic aromatic hydrocarbons (PAHs). These assignments are based on analyses of lab IR spectra of neutral PAHs. However, it is likely that in the interstellar medium that PAHs are ionized, i.e., are positively charged. Besides, as pointed out by Allamandola et al., although the IR emission band spectrum resembles what one might expect from a mixture of PAHs, it does not match in details such as frequency, band profile, or relative intensities predicted from the absorption spectra of any known PAH molecule. One source of more information to test the PAH theory is ab initio molecular orbital theory. It can be used to compute, from first principles, the geometries, vibrational frequencies, and vibrational intensities for model PAH compounds which are difficult to study in the lab. The Gaussian 86 computer program was used to determine the effect of ionization on the infrared absorption spectra of several small PAHs: naphthalene and anthracene. A preliminary report is presented of the results of these calculations.

Defrees, Doug J.↗
NASA NTRS1987

Star formation in molecular clouds - Observation and theory

Star-formation (SF) processes occurring on the scale of giant molecular clouds (10 to the 6th solar masses and 10 to the 20th cm) or smaller are discussed, reviewing the results of recent theoretical and observational investigations. Topics examined include the origin of stellar masses; bimodal SF; initial mass functions; binary stars, bound clusters, and hierarchical fragmentation; and the efficiency of SF. The properties of molecular clouds and the origin of substructures in molecular clumps are explored in detail, and consideration is given to gravitational collapse and protostars, bipolar outflows from young stellar objects, visible young stellar objects, and the implications for binary-star and planetary-system formation.

Shu, Frank H.↗
NASA NTRSDate not supplied

An Ongoing Quantum Chemistry Study of Molecules with Potential for Molecular Quantum Communications Using Density Functional Theory (DFT) and Other Techniques

Molecular quantum communications (the term here being used to define the transfer of information using the movement of quantum states between molecules or between molecules and a sensing environment that can be queried) can be achieved with a wide range of phenomena. Although there are excellent materials databases such as the Open Quantum Materials Database (http://oqmd.org/analysis/gclp/) and the Materials Project (https://materialsproject.org/), there is no centralized database of materials correlated to their quantum communications possibilities.

Harry Shaw↗