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At least 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Supplementary Material for ORNL_AISD-Ex

This dataset provides supplementary material for the previously published dataset ORNL_AISD-Ex (1), which is available at the following website: https://www.osti.gov/biblio/1907919 The dates comprises one compressed folder called ornl_aisd_ex.zip. The compressed folder ornl_aisd_ex.zip contains 1,000 CSV files, each of them titled ornl_aisd_ex_ID.csv, where ID is a number that ranges between 1 and 1,000. The information contained in ornl_aisd_ex_ID.csv corresponds to the information of the molecules compresses inside the ornl_aisd_ex_ID.tar.gz of the dataset ORNL_AISD-Ex. Each row in each .CSV file is associated with a molecule, and the columns contain the following information: 1) molecules ID 2) SMILES string representation 3) DFTB-PE (eV): formation energy 4) first 50 electronic excitation modes 5) oscillators strengths of the first 50 electronic excitation modes The compression of this information into CSV files will allow a more agile extraction and management of information to the users that do not have access to large scale HPC platforms. REFERENCES (1) Lupo Pasini, Massimiliano, Mehta, Kshitij, Yoo, Pilsun, and Irle, Stephan. ORNL_AISD-Ex: Quantum chemical prediction of UV/Vis absorption spectra for over 10 million organic molecules. United States: N. p., 2023. Web. doi:10.13139/OLCF/1907919.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1968

Real fluid properties of normal and parahydrogen

Computer program calculates the real fluid properties of normal or parahydrogen using a library of single function calls without initial estimates. Accurate transport and thermodynamic properties of molecular hydrogen are needed for advanced propulsion systems.

Goldberg, F. N.↗
NASA NTRS1973

The application of far IR lasers to the investigation of the optical properties of materials

The effect of diffusion on the saturation and absorption properties of molecular gases is considered. The analysis starts with a simple derivation of the multi-level rate equations. Incorporating the diffusion term, calculations are carried out both for the homogeneous and inhomogeneous broadening cases. Both graphical and analytical solutions are obtained for the absorption coefficient and the saturation intensity. It is shown that the effect of diffusion is characterized by a diffusion function, which varies inversely with the radius of the beam at low pressures and small beam sizes. The analysis is done in terms of two parameters k1a and k2a, which are simple functions of the intensity of the beam I, the effective relaxation rate w, and the effective diffusion constant D the a is designated as the radius of the beam.

Stafsudd, O. M.↗
NASA NTRS1980

Four-step reaction for polytriazine elastomers

Four step imidoylamidine reaction sequence is used to make crosslinked polyperfluoralkyltriazines with superior elastomeric properties, greater molecular weight, and crosslinking control. Polymers can find useful application in fuel tank sealants, o-ring, wire enamels, pneumatic ducts, and many other applications.

Rosser, R. W.↗
NASA NTRS1980

Changes in "thermal lens" measure diffusivity

In an extension of "thermal lens" effect to new applications and better resolution, two laser beams combine to rapidly measure thermal diffusivity and other molecular dynamic properties. New double-beam technique handles very small samples unlike classical techniques for measuring diffusivity. It can be used for measurements on samples undergoing stress, making it applicable to data collection for structural engineering.

Gupta, A.↗
NASA NTRS1979

Thermal copoly/amino acids/ as inhibitors of glyoxalase I

A number of copoly(alpha-amino acids) have been prepared thermally; some have been found to function as inhibitors of glyoxalase I, an enzyme which occupies a central position in Szent-Gyorgyi's theory of tumour genesis. These polymers are also of interest in the search for synthetic peptides having carcinostatic activity, since many natural peptides are active. The way in which the inhibitory activity varies with composition of the synthetic polymers has been investigated. Various properties (hydrophobicity, molecular weight, UV absorption, kinetic type) have been examined in a search for correlates of inhibitory activity.

Fox, S. W.↗
NASA NTRS1989

Theoretical studies in support of the 3M-vapor transport (PVTOS-) experiments

Results are reported for a preliminary theoretical study of the coupled mass-, momentum-, and heat-transfer conditions expected within small ampoules used to grow oriented organic solid (OS-) films, by physical vapor transport (PVT) in microgravity environments. It is show that previous studies made restrictive assumptions (e.g., smallness of delta T/T, equality of molecular diffusivities) not valid under PVTOS conditions, whereas the important phenomena of sidewall gas creep, Soret transport of the organic vapor, and large vapor phase supersaturations associated with the large prevailing temperature gradients were not previously considered. Rational estimates are made of the molecular transport properties relevant to copper-phthalocyanine monomeric vapor in a gas mixture containing H2(g) and Xe(g). Efficient numerical methods have been developed and are outlined/illustrated here to making steady axisymmetric gas flow calculations within such ampoules, allowing for realistic realistic delta T/T(sub)w-values, and even corrections to Navier-Stokes-Fourier 'closure' for the governing continuum differential equations. High priority follow-on studies are outlined based on these new results.

Rosner, Daniel E.↗
NASA NTRS1989

Detection of CO(1 to 0) emission from infrared quasars and luminous Seyfert galaxies

CO(1 to 0) emission has been detected from the infrared quasar IRAS 07598+6508 and the luminous Seyfert galaxies IRAS 08572+3915 and Markarian 463 with the IRAM 30-m telescope. These objects were selected from a complete list of warm ultraluminous IRAS sources. The maximum redshift observed was 0.149 (cz = 44.621 km/s , IRAS 07598+6508). Assuming the same empirical relationship between CO brightness and H2 surface mass density as has been found for giant molecular clouds in the Milky Way, the mass of H2 gas in these objects is in the range 0.7 - 6 x 10 to the 10th solar masses, more than 2 - 20 times the H2 content of the Galaxy. The infrared and molecular gas properties of these galaxies are similar to other 'warm' ultraluminous infrared galaxies such as Mrk 231, and the UV-excess quasar Mrk 1014. It is suggested that objects such as these represent an important link in the evolution of ultraluminous infrared galaxies into UV-excess quasars.

Sanders, D. B.↗
NASA NTRS1988

Star formation

Observational studies of star formation are reviewed. The structure and properties of molecular clouds are discussed. The conditions for gravitational collapse are presented, including the thermal, rotational, and magnetic limits. Both high- and low-mass star formation are examined. A model for molecular clouds is given, which includes photoionization-regulated star formation.

Mckee, Christopher F.↗
NASA NTRS1990

A comparison of the radial distribution of molecular gas and non-thermal radio continuum in spiral disks

The present study includes 65 spiral galaxies selected from the Five College Radio Astronomy Observatory (FCRAO) Extragalactic CO Survey for which the major axis distributions of CO emission and 1.49 GHz radio continuum emission are well determined. The radial distribution of the CO emission has been measured with the FCRAO at positions along the major axis that are spaced by one half power beam width (HPBW) (45 seconds). The radial profile of the 1.49 GHz radio continuum emission was constructed by determining the radio emission at the location of the CO measurements from the 1.49 GHz maps of Condon (1987). Large, greater than a factor of ten, radially decreasing gradients in the star formation efficiency are observed for a small percentage, approx. 10 percent, of the spirals in this sample. The majority of spirals, however, are associated with small gradients in the star formation efficiency that do not systematically increase or decrease with radius. That the star formation efficiency does not systematically decrease with radius tends to argue against a global dynamical mechanism, such as a spiral density wave, for being the dominant mechanism triggering disk star formation for the majority of spirals in this sample. The results tend to support the view that the star formation in spiral disks is dominated by a local process that depends more on the molecular cloud properties than the dynamical structure of a galaxy.

Devereux, Nicholas A.↗
NASA NTRS1995

Performance Of Perfluoropolyalkylether Lubricant System

Perfluoro-polyalkylethers (PFPAE) constitute class of fluids having characteristics of high thermal oxidative stability, good vicosity-temperature characteristics, good elastohydrodynamic film-forming capabilities, low volatility, and non-flammability. One unfortunate drawback PFPAE causes severe metal corrosion and fluid degradation when used in oxidizing atmosphere. Reports of interest deal with synthesis of PFPAE-type liquids and development of additive to reduce oxidizing atmosphere degradation. Properties and molecular structures reported in detail. Also lubricant performance over range of conditions.

Paciorek, K.↗
NASA NTRS2001

Polarizabilities and Other Properties of the td Muons Molecular Ion

Wavefunctions of Hylleraas type were used earlier to calculate energy levels of muonic systems. Recently, we found in the case of the molecular ions H2+, D2+ and HD+ that it was necessary to include high powers of the internuclear distance in the Hylleraas functions to localize the nuclear motion when treating the ions as three-body systems without invoking the Born-Oppenheimer approximation. We try the same approach in a muonic system, td(mu-). Improved convergence is obtained for J = 0 and 1 states for shorter expansions when we use this type of generalized Hylleraas function, but as the expansion length increases the high powers are no longer useful. We obtain good energy values for the two lowest J = 0 and J = 1 states and compare them with the best earlier calculations. Expectation values are obtained for various operators, the Fermi contact parameters, and the permanent quadrupole moment. The cusp conditions are also calculated. The polarizability of the ground state is then calculated using second-order perturbation theory with intermediate J = 1 pseudostates. It should be possible to measure the polarizability by observing Rydberg states of atoms with td(mu-) acting as the nucleus.

Bhatia, A. K.↗
NASA NTRS1994

Alpha-A crystallin: quantitation of C-terminal modification during lens aging

Previous studies have demonstrated that the C-terminal region of alpha-A crystallin is susceptible to age-dependent, posttranslational modification. To quantitate the amount of modification, alpha-A crystallin was purified from total proteins of the aging bovine lens, then digested with lys-C endoproteinase. Reverse phase, high pressure liquid chromatography was used to resolve and quantitate the resulting peptides, to determine the amount of C-terminal peptide relative to peptides from other regions of the protein that have not been reported to undergo modification. The results indicate that relative to alpha-A crystallin from newborn lens, posttranslational modification has occurred in approximately 45-55% of the C-terminal region from mature lens. These results demonstrate extensive modification of the C-terminal region of alpha-A crystallin from the mature lens, indicating that during the aging process, posttranslational modifications in this region may make significant contributions to the aggregated state and/or molecular chaperone properties of the molecule.

NASA Discipline Cell Biology↗
NASA NTRS2004

Kinetics of organic transformations under mild aqueous conditions: implications for the origin of life and its metabolism

The rates of thermal transformation of organic molecules containing carbon, hydrogen, and oxygen were systematically examined in order to identify the kinetic constraints that governed origin-of-life organic chemistry under mild aqueous conditions. Arrhenius plots of the kinetic data were used to estimate the reaction of half-lifes at 50 degrees C. This survey showed that hydrocarbons and organic substances containing a single oxygenated group were kinetically the most stable; whereas organic substances containing two oxygenated groups in which one group was an alpha- or beta-positioned carbonyl group were the most reactive. Compounds with an alpha- or beta-positioned carbonyl group (aldehyde or ketone) had rates of reaction that were up to 10(24)-times faster than rates of similar molecules lacking the carbonyl group. This survey of organic reactivity, together with estimates of the molecular containment properties of lipid vesicles and liquid spherules, indicates that an origins process in a small domain that used C,H,O-intermediates had to be catalytic and use the most reactive organic molecules to prevent escape of its reaction intermediates.

Biogenesis↗