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At least 91 records · Page 5

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NASA NTRS1991

The temperature dependence of collision-induced absorption by oxygen near 6 microns

Coefficients for oxygen absorption in the infrared induced by collisions with O2 and N2 are reported over the range 1400-1800/cm and 225-356 K. These coefficients are used to calculate the absorption for O2 in air as a function of temperature and wavenumber, and comparisons are made with previous determinations. In addition, structured absorption features superimposed on the broad collision-induced absorption band, which were observed at all temperatures studied, are interpreted in terms of the presence of (O2)2 and O2-N2 van der Waals molecules.

Orlando, John J.↗

NASA NTRS1992

Theoretical study of the BeLi, BeNa, MgLi, MgNa, and AlBe molecules and their negative ions

The alkaline earth-alkali diatomics are found to have weak bonds, because the diffuse alkali valence s orbitals cannot form a bond of sufficient strength to pay the promotion energy of the alkaline-earth atoms. This leads to van der Waals bonding in the neutrals as well as the negative ions. In fact, the negative ions have larger binding energies than the neutrals as a result of the much larger polarizability of the negative ion. The binding energy of AlBe is significantly larger than the Be-alkali molecules, due to a covalent contribution to the bonding. The binding energy in AlBe(-) is considerably larger than AlBe; the binding energy of the X 3Sigma(-) state of AlBe(-) is computed to be 1.36 eV, as compared with 0.57 eV for the X 2Pi state of AlBe.

Bauschlicher, Charles W., Jr.↗

NASA NTRS1992

A numerical method for systems of conservation laws of mixed type admitting hyperbolic flux splitting

The present treatment of elliptic regions via hyperbolic flux-splitting and high order methods proposes a flux splitting in which the corresponding Jacobians have real and positive/negative eigenvalues. While resembling the flux splitting used in hyperbolic systems, the present generalization of such splitting to elliptic regions allows the handling of mixed-type systems in a unified and heuristically stable fashion. The van der Waals fluid-dynamics equation is used. Convergence with good resolution to weak solutions for various Riemann problems are observed.

Shu, Chi-Wang↗

NASA NTRS1992

Statistical crystallography of surface micelle spacing

The aggregation of the recently reported surface micelles of block polyelectrolytes is analyzed using techniques of statistical crystallography. A polygonal lattice (Voronoi mosaic) connects center-to-center points, yielding statistical agreement with crystallographic predictions; Aboav-Weaire's law and Lewis's law are verified. This protocol supplements the standard analysis of surface micelles leading to aggregation number determination and, when compared to numerical simulations, allows further insight into the random partitioning of surface films. In particular, agreement with Lewis's law has been linked to the geometric packing requirements of filling two-dimensional space which compete with (or balance) physical forces such as interfacial tension, electrostatic repulsion, and van der Waals attraction.

Noever, David A.↗

NASA NTRS1993

The roles of fluid motion and other transport phenomena in the morphology of materials

Two crystallization problems were studied: the growth of protein crystals, in particular the influence of colloidal forces and convection, and the influence of interface resistance on the growth of dendritic crystals. The protein study involved both experimental and theoretical work; the work of dendrites was entirely theoretical. In the study of protein crystallization, experiments were carried out where crystals were grown in the presence and absence of natural convection. No evidence was found that convection retards crystal growth. The theoretical study focused on the influence of colloidal forces (electrostatic and London-van der Waals) on the interaction between a protein molecule and a flat crystal surface. It was shown that the interaction is extremely sensitive to colloidal forces and that electrostatic interactions play a strong role in deciding whether or not a molecule will find a favorable site for adsorption. In the study of dendritic growth, the role of an interfacial resistance on the selection processes was examined. Using a computational scheme, it was found that the selected velocity is strongly dependent on the magnitude of the interfacial resistance to heat transfer. This is a possible explanation for discrepancies between the theoretical and experimental results on succinonitrile.

Saville, D. A.↗

NASA NTRS1994

The resonance lines of MG2 as diagnostics of the upper solar chromosphere

The resonance lines of singly ionized magnesium, the MgII h&k lines at about 280 nm, are two of the small number of lines in the solar spectrum that are optically thick in the chromospheric part of the solar atmosphere. Potentially these lines contain information on the initial temperature rise that occurs at the top of the photosphere. Unfortunately, few good observations of the lines exist due to their wavelength near 280 nm the ultraviolet. However, a fair number of observations (on the order of 200) are available from the data base of the UltraViolet Polarimeter and Spectrometer (UVSP) instrument that flew on board of NASA's Solar Maximum Mission (SMM) satellite. In addition, this data base contains a number of spectra that include the Mg I resonance line at (lambda)285.2nm, just longward of the h&k lines. The neutral magnesium line is not as strong as its ionic counterparts and samples slightly lower parts of the atmosphere. Its width is a sensitive diagnostic of the ionization balance between neutral and singly ionized magnesium, which determines the opacity scale (and formation height) of other diagnostically important MgI lines like the 457.1 nm intercombination line, the magnesium b lines and the infrared MgI emission lines near 12 microns. Analysis of the observed line profiles shows that it is necessary to include the effects of partial frequency redistribution (PRD) in the formation of the line as in the case of the h&k lines. This implies that the core of the line is very sensitive to the way scattering is treated in the modeling of the line, and in turn this allows us to separate the uncertain effects in the atomic data (viz. the Van der Waals broadening) from the uncertainties in the underlying atmospheric model. The main objective of this research was to compare observed spectra of the magnesium resonance lines against theoretical line profiles calculated from recent models of the solar atmosphere by Fontenla et al., hereafter called FAL. These models extend earlier solar models by Avrett et al. and provide yet a better match between observed and calculated spectra, in particular of the hydrogen Lyman line, by including the effects of ambipolar diffusion of hydrogen and helium in the mass and energy transport equations for the chromosphere-corona transition region. Although the transition region models can be built self-consistently (without additional observational input) once the proper boundary conditions are given at the top of the chromosphere, there are uncertainties in the models precisely because these boundary conditions are not well known. With the analysis of UVSP magnesium observations we strive to constrain these uncertainties.

Avrett, Eugene H.↗

NASA NTRS1994

A model of sonoluminescence

A bubble of air, trapped at the center of a spherical container of water on the surface of which spherical sound waves are maintained by transducers, may emit light, a phenomenon known as sonoluminescence. The surface of the bubble expands and contracts in obedience to the Rayleigh-Lamb equation, which requires knowledge of the gas pressure on the surface of the bubble. In many investigations of bubble pulsations, it is assumed that the air in the bubble moves adiabatically. To understand sonoluminescence, however, it is necessary to allow for the possibility that shocks are generated within the bubble. We couple the Rayleigh-Lamb equation governing the bubble radius to Euler's equations governing the motion of air in the bubble, and solve the two equations simultaneously. The air is modelled by a van der Waals gas. Results are presented for a number of slightly different conditions of excitation, but in which the response of the system is widely different.

Wu, C. C.↗

NASA NTRS1993

Ab Initio Potential Energy Surface for H-H2

Ab initio calculations employing large basis sets are performed to determine an accurate potential energy surface for H-H2 interactions for a broad range of separation distances. At large distances, the spherically averaged potential determined from the calculated energies agrees well with the corresponding results determined from dispersion coefficients; the van der Waals well depth is predicted to be 75 +/- 3 micro E(h). Large basis sets have also been applied to reexamine the accuracy of theoretical repulsive potential energy surfaces (25-70 kcal/mol above the H-H2 asymptote) at small interatomic separations; the Boothroyd, Keogh, Martin, and Peterson (BKMP) potential energy surface is found to agree with results of the present calculations within the expected uncertainty (+/- 1 kcal/mol) of the fit. Multipolar expansions of the computed H-H2 potential energy surface are reported for four internuclear separation distances (1.2, 1.401, 1.449, and 1.7a(0)) of the hydrogen molecule. The differential elastic scattering cross section calculated from the present results is compared with the measurements from a crossed beam experiment.

Patridge, Harry↗

NASA NTRS1993

Ab initio Potential Energy Surface for H-H2

Ab initio calculations employing large basis sets are performed to determine an accurate potential energy surface for H-H2 interactions for a broad range of separation distances. At large distances, the spherically averaged potential determined from the calculated energies agrees well with the corresponding results determined from dispersion coefficients; the van der Waals well depth is predicted to be 75 +/- (mu)E(sub h). Large basis sets have also been applied to reexamine the accuracy of theoretical repulsive potential energy surfaces. Multipolar expansions of the computed H-H2 potential energy surface are reported for four internuclear separation distances (1.2, 1.401, 1.449, and 1.7a(sub 0) of the hydrogen molecule. The differential elastic scattering cross section calculated from the present results is compared with the measurements from a crossed beam experiment.

Partridge, Harry↗

NASA NTRS1996

Spectroscopy Made Easy: A New Tool for Fitting Observations with Synthetic Spectra

We describe a new software package that may be used to determine stellar and atomic parameters by matching observed spectra with synthetic spectra generated from parameterized atmospheres. A nonlinear least squares algorithm is used to solve for any subset of allowed parameters, which include atomic data (log gf and van der Waals damping constants), model atmosphere specifications (T(sub eff, log g), elemental abundances, and radial, turbulent, and rotational velocities. LTE synthesis software handles discontiguous spectral intervals and complex atomic blends. As a demonstration, we fit 26 Fe I lines in the NSO Solar Atlas (Kurucz et al.), determining various solar and atomic parameters.

Valenti, J. A.↗

NASA NTRS1996

Formation of Ordered Arrays of Proteins on Surfaces

Van der Waals (dispersion) forces contribute to interactions of proteins with other molecules or with surfaces, but because of the structural complexity of protein molecules, the magnitude of these effects is usually estimated based on idealized models of the molecular geometry, e.g., spheres or spheroids. The calculations reported here seek to account for both the geometric irregularity of protein molecules and the material properties of the interacting media. While the latter are found to fall in the generally accepted range, the molecular shape is shown to cause the magnitudes of the interactions to differ significantly from those calculated using idealized models, with important consequences. First, the roughness of the molecular surface leads to much lower average interaction energies for both protein-protein and protein-surface cases relative to calculations in which the protein molecule is approximated as a sphere. These results indicate that a form of steric stabilization may be an important effect in protein solutions. Underlying this behavior is appreciable orientational dependence, one reflection of which is that molecules of complementary shape are found to exhibit very strong attractive dispersion interactions. Although this has been widely discussed previously in the context of molecular recognition processes, the broader implications of these phenomena may also be important at larger molecular separations, e.g., in the dynamics of aggregation, precipitation and crystal growth.

Lenhoff, A. M.↗

NASA NTRS1996

Relationship Between Equilibrium Forms of Lysozyme Crystals and Precipitant Anions

Molecular forces, such as electrostatic, hydrophobic, van der Waals and steric forces, are known to be important in determining protein interactions. These forces are affected by the solution conditions and changing the pH, temperature or the ionic strength of the solution can sharply affect protein interactions. Several investigations of protein crystallization have shown that this process is also strongly dependent on solution conditions. As the ionic strength of the solution is increased, the initially soluble protein may either crystallize or form an amorphous precipitate at high ionic strengths. Studies done on the model protein hen egg white lysozyme have shown that different crystal forms can be easily and reproducibly obtained, depending primarily on the anion used to desolubilize the protein. In this study we employ pyranine to probe the effect of various anions on the water structure. Additionally, lysozyme crystallization was carried out at these conditions and the crystal form was determined by X-ray crystallography. The goal of the study was to understand the physico-chemical basis for the effect of changing the anion concentration on the equilibrium form of lysozyme crystals. It will also verify the hypothesis that the anions, by altering the bulk water structure in the crystallizing solutions, alter the surface energy of the between the crystal faces and the solution and, consequently, the equilibrium form of the crystals.

Nadarajah, Arunan↗

NASA NTRS1961

A Method for the Calculation of Lattice Energies of Complex Crystals with Application to the Oxides of Molybdenum

A theoretical study has been made of molybdenum dioxide and molybdenum trioxide in order to extend the knowledge of factors Involved in the oxidation of molybdenum. New methods were developed for calculating the lattice energies based on electrostatic valence theory, and the coulombic, polarization, Van der Waals, and repulsion energie's were calculated. The crystal structure was examined and structure details were correlated with lattice energy.

Chaney, William S.↗

NASA NTRS1997

Inorganic Water Repellent Coatings for Thermal Protection Insulation on an Aerospace Vehicle

The objective of this research was two-fold: first, to identify and test inorganic water-repellent materials that would be hydrophobic even after thermal cycling to temperatures above 600 C and, second, to develop a model that would link hydrophobicity of a material to the chemical properties of its constituent atoms. Four different materials were selected for detailed experimental study, namely, boron nitride, talc, molybdenite, and pyrophyllite, all of which have a layered structure made up of ionic/covalent bonds within the layers but with van der Waals bonds between the layers. The materials tested could be considered hydrophobic for a nonporous surface but none of the observed contact angles exceeded the necessary 90 degrees required for water repellency of porous materials. Boron nitride and talc were observed to retain their water-repellency when heated in air to temperatures that did not exceed 800 C, and molybdenite was found to be retain its hydrophobicity when heated to temperatures up to 600 C. For these three materials, oxidation and decomposition were identified to be the main cause for the breakdown of water repellency after repeated thermal cycling. Pyrophyllite shows the maximum promise as a potential water-repellent inorganic material, which, when treated initially at 900 C, retained its shape and remained hydrophobic for two thermal cycles where the maximum retreatment temperature is 900 C. A model was developed for predicting materials that might exhibit hydrophobicity by linking two chemical properties, namely, that the constituent ions of the compound belong to the soft acid-base category and that the fractional ionic character of the bonds be less than about 20 percent.

Fuerstenau, D. W.↗

NASA NTRS1997

Inorganic Water Repellent Coatings for Thermal Protection Insulation on an Aerospace Vehicle

Fuerstenau, D. W.↗

NASA NTRS1996

Lack of Evidence for Prenucleation Aggregate Formation in Lysozyme Crystal Growth Solutions

There have been numerous claims of large concentrations of prenucleation aggregates in supersaturated as well as undersaturated lysozyme solutions at high salt concentrations. The presence of these aggregates was derived from measurements of the light or neutron scattering intensity, ultracentrifugation and dialysis behavior, as well as over-simplified crystal growth kinetics considerations. In all these interpretations it has been assumed that lysozyme solutions are either ideal or that protein interactions are independent of salt concentration. Contrary to these presumptions, our static and dynamic light scattering experiments provide evidence that lysozyme forms highly non-ideal, strongly interacting solutions. At low salt concentrations, the scattering intensities fall well below the values expected for an ideal, monomeric solution at the same protein concentration, while diffusivities increase with increasing protein concentration. Upon increase in salt concentration, these trends are eventually reversed. This enhancement in scattering intensity and decrease in diffusivity was widely interpreted as sign of aggregate formation. Yet, a quantitative interpretation of the scattering behavior over the whole salt concentration range can only be given in terms of a transition from net repulsion to net attraction between lysozyme monomers. Increased salt screening of the electrostatic repulsion among the protein macro-ions, together with attractive protein interactions, such as van der Waals, hydrophobic and hydration forces, provide an unambiguous mechanism for the observed transition and a more physical interpretation of the various observations.

Muschol, Martin↗

NASA NTRS1999

Energy Minimization of Molecular Features Observed on the (110) Face of Lysozyme Crystals

Molecular dynamics and energy minimization have been carried out using the program XPLOR to check the plausibility of a model lysozyme crystal surface. The molecular features of the (110) face of lysozyme were observed using atomic force microscopy (AFM). A model of the crystal surface was constructed using the PDB file 193L, and was used to simulate an AFM image. Molecule translations, van der Waals radii, and assumed AFM tip shape were adjusted to maximize the correlation coefficient between the experimental and simulated images. The highest degree of 0 correlation (0.92) was obtained with the molecules displaced over 6 A from their positions within the bulk of the crystal. The quality of this starting model, the extent of energy minimization, and the correlation coefficient between the final model and the experimental data will be discussed.

Perozzo, Mary A.↗

NASA NTRS1999

Molecular Modeling and Experimental Investigations of Nonlinear Optical Compounds Monosubstituted Derivatives of Dicyanovinylbenzene

A search for potential nonlinear optical compounds was performed using the Cambridge Structure Database and molecular modeling. We investigated a series of monosubstituted derivatives of dicyanovinylbenzene, since the nonlinear optical (NLO) properties of such derivatives (o-methoxy-dicyanovinylbenzene, DIVA) were studied earlier. The molecular geometry of these compounds was investigated with x-ray analysis and discussed along with the results of molecular mechanics and ab initio quantum chemical calculations. The influence of crystal packing on the planarity of the molecules of this series has been revealed. Two new compounds from the series studied, ortho-F and para-Cl-dicyanovinylbenzene, according to powder measurements, were found to be NLO compounds in the crystal state about 10 times more active than urea. The peculiarities of crystal structure formation in the framework of balance between van der Waals and electrostatic interactions have been discussed. The crystal shape of DIVA and two new NLO compounds have been calculated on the basis of the known crystal structure.

Timofeeva, Tatiana V.↗