Partition functions and thermodynamic properties to high temperatures for H sub 3 and H sub 2 ions
Partition functions and thermodynamic properties to high temperatures for hydrogen triatomic and diatomic molecular ions
Mc Bride, B. J.↗
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Results for “molecular functionalization”
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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Molecular-beam time-of-flight spectroscopy.
Speed distribution and density of molecular beam from time domain measurements of propagated beam perturbations, discussing gate functions
Alcalay, J. A.↗
A variational method for the calculation of dynamic polarizabilities and two-photon transition moments - The dressed molecule approach
The solution of the time-dependent Schroedinger equation of the molecule + radiation field system is analyzed. A quantized radiation field is used. The relationship between the oscillatory wave function and the dressed state wave function is established, the oscillatory wave function being the solution if the radiation field is turned on at t = 0 and the dressed state being the stationary solution satisfying the boundary condition only if the field is present at t = negative infinity. In general, the oscillatory wave function can be expressed using a complete set of dressed states. However, in the presence of a nonresonant radiation field, the system is well represented by a single dressed state. Molecular properties such as dynamic polarizabilities and two-photon transition moments can be deduced from the dressed state wave function instead of the oscillatory wave function as in previous methods. Because of its stationary character, the dressed state is more amenable to approximate calculations. A CI method is developed for this purpose. The CI matrix is simple in form and can be readily constructed using existing computer codes. The present method can also be adapted to calculate other optical properties.
Huo, W. M.↗
Molecular dissociation and shock-induced cooling in fluid nitrogen at high densities and temperatures
Radiative temperatures and electrical conductivities were measured for fluid nitrogen compressed dynamically to pressures of 18-90 GPa, temperatures of 4000-14,000 K, and densities of 2-3 g/cu cm. The data show a continuous phase transition above 30 GPa shock pressure and confirm that (delta-P/delta-T)v is less than 0, as indicated previously by Hugoniot equation-of-state experiments. The first observation of shock-induced cooling is also reported. The data are interpreted in terms of molecular dissociation, and the concentration of dissociated molecules is calculated as a function of density and temperature.
Radousky, H. B.↗
Jovian seismology
It is hypothesized that observations of the Doppler shifting of IR and UV absorption lines may furnish a powerful method for the detection of 4.5-9 min standing acoustic waves trapped in a wave duct beneath the Jupiter tropopause. Similarly, data could be obtained on Jupiter's thermal and density structure, and on the depth to which its zonal winds penetrate. The present model of standing oscillations in the molecular hydrogen envelope gives attention to theoretical eigenfrequencies and to such forcing functions for wave generation as coupling with turbulent and convective motions, thermal instability due to radiative transfer, wave propagation effects in a saturated atmosphere, and ortho-to-parahydrogen conversion. The small contribution that the forcing mechanisms make to velocity amplitudes implies that the Doppler shifting caused by the waves may only be resolvable through the superposition of oscillation records to enhance S/N ratios.
Bercovici, D.↗
Accurate quantum chemical calculations
An important goal of quantum chemical calculations is to provide an understanding of chemical bonding and molecular electronic structure. A second goal, the prediction of energy differences to chemical accuracy, has been much harder to attain. First, the computational resources required to achieve such accuracy are very large, and second, it is not straightforward to demonstrate that an apparently accurate result, in terms of agreement with experiment, does not result from a cancellation of errors. Recent advances in electronic structure methodology, coupled with the power of vector supercomputers, have made it possible to solve a number of electronic structure problems exactly using the full configuration interaction (FCI) method within a subspace of the complete Hilbert space. These exact results can be used to benchmark approximate techniques that are applicable to a wider range of chemical and physical problems. The methodology of many-electron quantum chemistry is reviewed. Methods are considered in detail for performing FCI calculations. The application of FCI methods to several three-electron problems in molecular physics are discussed. A number of benchmark applications of FCI wave functions are described. Atomic basis sets and the development of improved methods for handling very large basis sets are discussed: these are then applied to a number of chemical and spectroscopic problems; to transition metals; and to problems involving potential energy surfaces. Although the experiences described give considerable grounds for optimism about the general ability to perform accurate calculations, there are several problems that have proved less tractable, at least with current computer resources, and these and possible solutions are discussed.
Bauschlicher, Charles W., Jr.↗
Shuttle primary reaction control system engine exhaust plume contamination effects
Space Shuttle proximity operations constitute an important part of the SSF induced external environment. The impingement of primary reaction control system (PRCS) engine plumes on SSF functional surfaces during docking or berthing and separation leads to concerns about molecular contamination and high speed particle impact. The Shuttle Plume Impingement flight Experiment (SPIE) was designed to provide a direct measure of both the molecular contamination and particle impact rates produced by Shuttle PRCS engines in the LEO environment. The measured permanent deposition produced by PRCS engine firings was less than that assumed in current SSF programatic assessments. Only two to three possible high velocity particle impact pits were observed on the RMS end effector hardware.
Koontz, Steve↗
The Schwinger Variational Method
Variational methods have proven invaluable in theoretical physics and chemistry, both for bound state problems and for the study of collision phenomena. The application of the Schwinger variational (SV) method to e-molecule collisions and molecular photoionization has been reviewed previously. The present chapter discusses the implementation of the SV method as applied to e-molecule collisions. Since this is not a review of cross section data, cross sections are presented only to server as illustrative examples. In the SV method, the correct boundary condition is automatically incorporated through the use of Green's function. Thus SV calculations can employ basis functions with arbitrary boundary conditions. The iterative Schwinger method has been used extensively to study molecular photoionization. For e-molecule collisions, it is used at the static exchange level to study elastic scattering and coupled with the distorted wave approximation to study electronically inelastic scattering.
Huo, Winifred M.↗
Potential energy curves and collision integrals of air components
Collision integrals are fundamental quantities required to determine the transport properties of the environment surrounding aerospace vehicles in the upper atmosphere. These collision integrals can be determined as a function of temperature from the potential energy curves describing the atomic and molecular collisions. Ab initio calculations provide a practical method of computing the required interaction potentials. In this work we will discuss recent advances with an emphasis on the accuracy that is obtainable. Results for interactions, e.g. N+N, N+O, O+O, and H+N2 will be reviewed and their application to the determination of transport properties, such as diffusion and viscosity coefficients, will be examined.
Partridge, Harry↗
Potential Energy Curves and Collisions Integrals of Air Components: Interactions Involving Ionized Atoms - 2
Collision integrals are fundamental quantities required to determine the transport properties of the environment surrounding aerospace vehicles in the upper atmosphere. These collision integrals can be determined as a function of temperature from the potential energy curves describing the atomic and molecular collisions. Ab initio calculations provide a practical method of computing the required interaction potentials. In this work we will discuss recent advances in scattering calculations with an emphasis on the accuracy that is obtainable. Results for interactions of the atoms and ionized atoms of nitrogen and oxygen will be reviewed and their application to the determination of transport properties, such as diffusion and viscosity coefficients, will be examined.
Stallcop, James R.↗
Unfolding of Proteins: Thermal and Mechanical Unfolding
We have employed a Hamiltonian model based on a self-consistent Gaussian appoximation to examine the unfolding process of proteins in external - both mechanical and thermal - force elds. The motivation was to investigate the unfolding pathways of proteins by including only the essence of the important interactions of the native-state topology. Furthermore, if such a model can indeed correctly predict the physics of protein unfolding, it can complement more computationally expensive simulations and theoretical work. The self-consistent Gaussian approximation by Micheletti et al. has been incorporated in our model to make the model mathematically tractable by signi cantly reducing the computational cost. All thermodynamic properties and pair contact probabilities are calculated by simply evaluating the values of a series of Incomplete Gamma functions in an iterative manner. We have compared our results to previous molecular dynamics simulation and experimental data for the mechanical unfolding of the giant muscle protein Titin (1TIT). Our model, especially in light of its simplicity and excellent agreement with experiment and simulation, demonstrates the basic physical elements necessary to capture the mechanism of protein unfolding in an external force field.
Hur, Joe S.↗
Nanotechnology with Carbon Nanotubes: Mechanics, Chemistry, and Electronics
This viewgraph presentation reviews the Nanotechnology of carbon nanotubes. The contents include: 1) Nanomechanics examples; 2) Experimental validation of nanotubes in composites; 3) Anisotropic plastic collapse; 4) Spatio-temporal scales, yielding single-wall nanotubes; 5) Side-wall functionalization of nanotubes; 6) multi-wall Y junction carbon nanotubes; 7) Molecular electronics with Nanotube junctions; 8) Single-wall carbon nanotube junctions; welding; 9) biomimetic dendritic neurons: Carbon nanotube, nanotube electronics (basics), and nanotube junctions for Devices,
Srivastava, Deepak↗
An optical study of the faint end of the stellar luminosity function
We implement a new method by which to study the faint end of the field star luminosity function. The method relies on deep, multicolor photometry of fields projected against highly obscured, nearby molecular clouds. The clouds act as nearby opaque screens and delimit a well-defined survey volume which is in principle free of the problem of distinguishing nearby, intrinsically faint dwarf stars from more distant red giants. This study is based upon deep photographic and CCD photometry at optical (V, R, I) bandpasses toward the most highly obscured portions of the Taurus and Ophiuchus molecular clouds. The total volume delimited by the clouds is approximately 200 cu pc. Within this region our survey is complete for all stars brighter than M(sub V) = 16-17 mag; at R and I, the survey is complete down to the lowest mass stars capable of sustaining core hydrogen burning. We estimate the faint end of the field star luminosity function for the composite Taurus and Ophiuchus foreground sample and find that it resembles the local luminosity function down to M(sub V) approx. 16. At still fainter magnitudes we find more stars than do photometric parallex studies of the polar regions. This difference widens dramatically if even the simplest correction for incompleteness is applied to our data. We therefore tentatively conclude that the luminosity function rises beyond M(sub V) approx. 16; even if we discard our attempts to correct for incompleteness in the faintest magnitude bins, the luminosity function at least remains flat for the lowest mass stars. Our provisional finding that the luminosity function rises beyond its well-known peak at M(sub V) approx. 12-13, implies that the initial mass function (IMF) probably rises beyond the turnover point associated with this peak. Even if our most conservative estimate for the faint end of the luminosity function is used-in which no corrections are made for incompleteness-the IMF must at least remain flat down to the edge of the hydrogen-burning main sequence.
Jarrett, T. H.↗
Structure and function of the homeotic gene complex (HOM-C) in the beetle, Tribolium castaneum
The powerful combination of genetic, developmental and molecular approaches possible with the fruit fly, Drosophila melanogaster, has led to a profound understanding of the genetic control of early developmental events. However, Drosophila is a highly specialized long germ insect, and the mechanisms controlling its early development may not be typical of insects or Arthropods in general. The beetle, Tribolium castaneum, offers a similar opportunity to integrate high resolution genetic analysis with the developmental/molecular approaches currently used in other organisms. Early results document significant differences between insect orders in the functions of genes responsible for establishing developmental commitments.
NASA Program NSCORT↗
Theory of dense hydrogen
Equations of state for molecular and metallic hydrogen are calculated in an accurate and comparable manner by using the density-functional method applied to static lattices. By isolating the electronic energies in this way, attention can be drawn to the relative importance of the protonic degrees of freedom. From the equation-of-state results it can be concluded that a remnant molecular pairing is preferred in a band-overlap metallic state, complete dissociation occurring only at very high densities. An accurate determination of the pressure needed to achieve complete dissociation is shown to require a self-consistent treatment of electron and proton degrees of freedom.
Chakravarty, S.↗
Molecular Adsorber Coating
A document discusses a zeolite-based sprayable molecular adsorber coating that has been developed to alleviate the size and weight issues of current ceramic puck-based technology, while providing a configuration that more projects can use to protect against degradation from outgassed materials within a spacecraft, particularly contamination-sensitive instruments. This coating system demonstrates five times the adsorption capacity of previously developed adsorber coating slurries. The molecular adsorber formulation was developed and refined, and a procedure for spray application was developed. Samples were spray-coated and tested for capacity, thermal optical/radiative properties, coating adhesion, and thermal cycling. Work performed during this study indicates that the molecular adsorber formulation can be applied to aluminum, stainless steel, or other metal substrates that can accept silicate-based coatings. The coating can also function as a thermal- control coating. This adsorber will dramatically reduce the mass and volume restrictions, and is less expensive than the currently used molecular adsorber puck design.
Straka, Sharon↗
Dielectric Properties of Piezoelectric Polyimides
Molecular modeling and dielectric measurements are being used to identify mechanisms governing piezoelectric behavior in polyimides such as dipole orientation during poling, as well as degree of piezoelectricity achievable. Molecular modeling on polyimides containing pendant, polar nitrile (CN) groups has been completed to determine their remanent polarization. Experimental investigation of their dielectric properties evaluated as a function of temperature and frequency has substantiated numerical predictions. With this information in hand, we are then able to suggest changes in the molecular structures, which will then improve upon the piezoelectric response.
Ounaies, Z.↗
Ames interactive molecular model building system - A 3-D computer modelling system applied to the study of the origin of life
The investigation of specific interactions among biological molecules must take into consideration the stereochemistry of the structures. Thus, models of the molecules are essential for describing the spatial organization of potentially interacting groups, and estimations of conformation are required for a description of spatial organization. Both the function of visualizing molecules, and that of estimating conformation through calculations of energy, are part of the molecular modeling system described in the present paper. The potential uses of the system in investigating some aspects of the origin of life rest on the assumption that translation of conformation from genetic elements to catalytic elements would have been required for the development of the first replicating systems subject to the process of biological evolution.
Coeckelenbergh, Y.↗