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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 55 records · Page 3

Excitation of Na D-line radiation in collisions of sodium atoms with internally excited H2, D2, and N2

Excitation of D-line radiation in collisions of Na atoms with vibrationally excited N2, H2 and D2 was studied in two modulated crossed beam experiments. In both experiments, the vibrational excitation of the molecules was provided by heating the molecular beam source to temperatures in the range of 2000 to 3000 K, which was assumed to give populations according to the Boltzmann expression. In the first experiment, a total rate coefficient was measured as a function of molecular beam temperature, with absolute calibration of the photon detector being made using the black body radiation from the heated molecular beam source. Since heating affects both the internal energy and the collisional kinetic energy, the first experiment could not determine the relative contributions of internal energy transfer versus collisional excitation. The second experiment achieved partial separation of internal versus kinetic energy transfer effects by using a velocity-selected molecular beam. Using two simple models for the kinetic energy dependence of the transfer cross section for a given change in vibrational quantum number, the data from both experiments were used to determine parameters in the models.

Krause, H. F.↗

Predicting the Functional State of Protein Kinases Using Interpretable Graph Neural Networks

Kinases are a family of proteins that function as molecular switches, regulating several essential cellular activities such as cell proliferation. Dysfunctional kinases are implicated in several types of cancers and hence they are actively pursued as drug targets. Given the vast number of complex kinase structures that are available in the protein data bank (PDB), there is a necessity to develop methodologies that can identify structurally important moieties of the kinases in an automated fashion, for such techniques can be instrumental in identifying novel drug targets. In this work, we develop a graph neural network (GNN) based deep learning framework for classifying the functionally active and inactive states of a large set of eukaryotic protein kinases, making use of their 3D structure from the PDB. We show that GNN based machine learning models can classify protein states with an accuracy greater than 97%. We further use the GNN models to automatically identify regions of the kinases that are important for its function. For this purpose, Gradient-weighted Class Activation Mapping (Grad-CAM) was implemented on the protein graphs. Remarkably, Grad-CAM consistently identifies the highly conserved DFG motif as the most important part of the protein across the entire kinome, without any prior input. Other regions of the hydrophobic core such as the HRD motif were also identified by the interpretable GNN framework, consistent with the literature. We discuss the significance of each of these regions in detail.

Ashwin Ravichandran↗

Large-Scale Structure of the Molecular Gas in Taurus Revealed by High Spatial Dynamic Range Spectral Line Mapping

Viewgraph topics include: optical image of Taurus; dust extinction in IR has provided a new tool for probing cloud morphology; observations of the gas can contribute critical information on gas temperature, gas column density and distribution, mass, and kinematics; the Taurus molecular cloud complex; average spectra in each mask region; mas 2 data; dealing with mask 1 data; behavior of mask 1 pixels; distribution of CO column densities; conversion to H2 column density; variable CO/H2 ratio with values much less than 10(exp -4) at low N indicated by UV results; histogram of N(H2) distribution; H2 column density distribution in Taurus; cumulative distribution of mass and area; lower CO fractional abundance in mask 0 and 1 regions greatly increases mass determined in the analysis; masses determined with variable X(CO) and including diffuse regions agrees well with the found from L(CO); distribution of young stars as a function of molecular column density; star formation efficiency; star formation rate and gas depletion; and enlarged images of some of the regions with numerous young stars. Additional slides examine the origin of the Taurus molecular cloud, evolution from HI gas, kinematics as a clue to its origin, and its relationship to star formation.

molecular clouds↗

High-speed leading edge problem.

The sharp leading edge problem has been studied for both monatomic and diatomic gases using the Boltzmann equation with the Bhatnagar-Gross-Krook type models as the governing equation and the discrete ordinate method with a closed-boundary value approach as a tool. Plate length relative to the freestream mean free path is taken to be 52. The gas-surface interaction law is assumed to be diffuse reflection. The local distribution functions of molecular velocities and internal energies (for the diatomic gas) for the entire flowfield have been calculated for a freestream Mach number of 6.1. Comparisons are made between the calculated results and experimental data.

Huang, A. B.↗

The use of lidar for atmospheric measurements

The present work discusses basic lidar theory and the analysis of lidar return signals in tropospheric and stratospheric measurements. An example of the determination of water vapor mixing height through aerosol and molecular scattering functions is given.

Mccormick, M. P.↗

Study of diatomic molecules. 2: Intensities

The theory of perturbations, giving the diatomic effective Hamiltonian, is used for calculating actual molecular wave functions and intensity factors involved in transitions between states arising from Hund's coupling cases a,b, intermediate a-b, and c tendency. The Herman and Wallis corrections are derived, without any knowledge of the analytical expressions of the wave functions, and generalized to transitions between electronic states with whatever symmetry and multiplicity. A general method for studying perturbed intensities is presented using primarily modern spectroscopic numerical approaches. The method is used in the study of the ScO optical emission spectrum.

Femenias, J. L.↗

Theoretical studies of solar-pumped lasers

Estimates of the absorption and emission characteristics of molecules required to develop materials for solar-pumped lasers are addressed. These characteristics are described in terms of the Franck Condon factors, which are calculated from the molecular wave functions. Wave functions for vibrational levels in the lower and upper electronic states of I2 and NSe are calculated numerically and methods of checking errors discussed. Errors arise when the vibrational quantum numbers are high; but, using a calculated rather than measured value of the dissociation energy, wave functions up to the fiftieth vibrational level are obtained. A numerical method of evaluating the wave functions is given, which should be more accurate in the region of electronic transitions during absorption. Franck Condon factors, plotted versus the wavelength of the absorbed photons, are shown, and a check on the Franck Condon factors is made using the vibrational sum rule.

Harries, W. L.↗

Optical degradation due to contamination on the SAGE/SAGE II spacecraft instruments

An optical model for contamination effects has been developed for the SAGE II/ERBS instrument. This model describes instrument throughput efficiency and response characteristics as a function of molecular contamination thickness for indexes of refraction representative of Shuttle/ERBS/SAGE II contaminants at seven spectral wavelengths between 0.385 and 1.02 micrometers. Contamination effects are treated as thin film coatings on selected optical elements which cause changes in those elements' reflection/transmission/absorption characteristics. SAGE/AEM in-orbit performance data were used to estimate the optical constants for the contaminants. SAGE and SAGE II are radiometers that spatially scan the sun through the earth's atmosphere with a narrow field-of-view in spectral intervals from visible to the near infrared.

Mauldin, L. E., III↗

Synthesis, curing and physical behavior of maleimide terminated poly(arylene ethers)

This paper describes the synthesis of maleimide terminated poly(ether ketones) using the solution imidization process described by Summers et al. (1987). Amorphous poly(arylene ether ketones), as well as poly(arylene ether sulfones, of controlled end group functionalities and molecular weights were synthesized by nucleophilic step polymerization of bisphehol-A phenolates with activated halides, such as 4,4'-difluorobenzophenone, and 'monofunctional' end cappers such as m-aminophenol. The thermal properties of the system included glass transition temperature (Tg) values of 160-170 C, with modulus above Tg proportional to cross-link density, which in turn was reciprocally related to oligomer molecular weight. The measurements of the fracture toughness values showed the materials to be very ductile, with the toughness increasing with oligomer molecular weight.

Lyle, G. D.↗