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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
NASA NTRS2023

Thermomechanical Property Prediction of Amorphous and Crystal PEKK via Molecular Dynamics

Traditionally, advanced aerospace composites have been manufactured using thermoset resins. However, recently, thermoplastics have been investigated for use in the manufacturing of composite materials due to their unique manufacturing characteristics. Thermoplastic resins can be reshaped and formed, along with the added benefit of being recyclable, which thermoset resin cannot. Thermoplastic materials undergo a crystallization process during manufacturing which affects the percent crystallinity of the material. The crystallization needs to be understood better to maximize the potential of thermoplastic resins. PEKK is a thermoplastic material with good chemical, thermal, and mechanical loading resistance. PEKK is also a material NASA is interested in for developing new bonded joint technology. The crystalline microstructure of PEKK is at the micrometer length scale, and it is of interest to model the effects of the crystallinity structure on PEKK’s bulk properties. Molecular dynamics (MD) is a simulation tool that allows for property-structure relationships between atomistic structure and nanometer-length portions of a material. This makes MD a useful tool for developing the structure-property relationship of PEKK. However, the micrometer length scale of PEKK’s crystal structure is too large for MD. Thus, a hybrid approach to modeling PEKK’s microstructure is proposed in this work where MD models are built of both the amorphous and crystalline phases of PEKK. The engineering material properties can be obtained using MD at the nanometer length scale. A micromechanics approach can then generate the micrometer length scale of the crystallinity and the effective properties can be homogenized. The objective of this paper is to show the MD model workflow and the MD-predicted properties of PEKK. The properties can then be homogenized with different crystalline percentages to build design graphs that can be used to tailor PEKK for specific composite applications.

poly ether ketone ketone↗
NASA NTRS1991

Quantum mechanical calculations to chemical accuracy

The accuracy of current molecular-structure calculations is illustrated with examples of quantum mechanical solutions for chemical problems. Two approaches are considered: (1) the coupled-cluster singles and doubles (CCSD) with a perturbational estimate of the contribution of connected triple excitations, or CCDS(T); and (2) the multireference configuration-interaction (MRCI) approach to the correlation problem. The MRCI approach gains greater applicability by means of size-extensive modifications such as the averaged-coupled pair functional approach. The examples of solutions to chemical problems include those for C-H bond energies, the vibrational frequencies of O3, identifying the ground state of Al2 and Si2, and the Lewis-Rayleigh afterglow and the Hermann IR system of N2. Accurate molecular-wave functions can be derived from a combination of basis-set saturation studies and full configuration-interaction calculations.

Bauschlicher, Charles W., Jr.↗
NASA NTRS1997

Growth Mechanism of the (110) Face of Tetragonal Lysozyme Crystals

The measured macroscopic growth rates of the (110) face of tetragonal lysozyme show an unexpectedly complex dependence on the supersaturation. In earlier studies it has been shown that an aggregate growth unit could account for experimental growth-rate trends. In particular molecular packing and interactions in the growth of the crystal were favored by completion of the helices along the 4, axes. In this study the molecular orientations of the possible growth units and the molecular growth mechanism were identified. This indicated that growth was a two-step process: aggregate growth units corresponding to the 4, helix are first formed in the bulk solution by stronger intermolecular bonds and then attached to the crystal face by weaker bonds. A more comprehensive analysis of the measured (110) growth rates was also undertaken. They were compared with the predicted growth rates from several dislocation and two-dimensional nucleation growth models, employing tetramer and Octamer growth units in polydisperse solutions and monomer units in monodisperse solutions. The calculations consistently showed that the measured growth rates followed the expected model relations with octamer growth units, in agreement with the predictions from the molecular level analyses.

Nadarajah, Arunan↗
NASA NTRS1980

Photosensitized oxidation of unsaturated polymers

A review of the photosensitized oxidation of singlet oxygenation of unsaturated hydrocarbon polymers and of their model compounds is presented. The cis and trans forms of 1,4-polyisoprene, 1,4-polybutadiene and 1,2-poly(1,4-hexadiene) are studied, and their microstructural changes which occur on reaction with (IO2) in solution were investigated by infrared, (H-1) and (C-13) NMR spectroscopy. The polymers yielded allylic hydroperoxides with shifted double bonds according to the 'ene' mechanism of simple olefins. It was shown that single oxygenation of unsaturated polymers is similar to their low molecular weight analogs, and that the differences are due to secondary processes affecting the (IO2)-reacted polymers.

Golub, M. A.↗
NASA NTRS1984

Lightning - Estimates of the rates of energy dissipation and nitrogen fixation

The nitrogen needed by plants can normally not be directly obtained from the nitrogen present in molecular form in the atmosphere. The reason for this situation is related to the great energy required to break the N-N bond. Only a few organisms, such as algae and certain bacteria, can 'fix' nitrogen. An abiological process for breaking the N-N bond is provided by lightning. The present investigation is concerned with this possibility. It is found that lightning produces approximately 2.6 x 10 to the 9th kg N per year. There are, however, uncertainties, which are mainly related to the energy of a lightning flash.

Borucki, W. J.↗
NASA NTRS1985

Enhancement of molecular weight build up in polyimides using ether solvents

Two linear polyimides were prepared in various ether and amide solvents. The inherent viscosity was then monitored as a function of time. The polymers made in the ether solvents consistently gave higher inherent viscosities, and thus molecular weights, than the same polymers made in the amide solvents. This molecular weight buildup is attributed to the unique solvation mechanism of the ether solvents which enhances the basicity of the amines via hydrogen bonding.

Egli, Annemarie H.↗
NASA NTRS1994

Imaging of the PAH Emission Bands in the Orion Bar

The infrared spectrum of many planetary nebulae, HII regions, galactic nuclei, reflection nebulae, and WC stars are dominated by a set of narrow and broad features which for many years were called the "unidentified infrared bands". These bands have been attributed to several carbon-rich molecular species which all contain only carbon and hydrogen atoms, and fall into the class of PAH molecules or are conglomerates of PAH skeletons. If these bands are from PAHs, then PAHs contain 1-10% of the interstellar carbon, making them the most abundant molecular species in the interstellar medium after CO. From ground based telescopes, we have studied the emission bands assigned to C-H bond vibrations in PAHs (3.3, 11.3 microns) in the Orion Bar region, and showed that their distribution and intensities are consistent with a quantitative PAH model. We have recently obtained spectral images of the Orion Bar from the KAO at 6.2 and 7.7 microns using a 128 x 128 Si:Ga array camera in order to study the C-C modes of the PAH molecules. We will show these new data along with our existing C-H mode data set, and make a quantitative comparison of the data with the existing PAH model.

Bregman, Jesse↗
NASA NTRS1977

High temperature composite bonding with PPQ

A polyphenylquinoxaline (PPQ) was evaluated as a high temperature adhesive for joining polyimide graphite laminates (PI/Gr) to PI/Gr, PI/Gr to titanium (Ti), and Ti to Ti. The effect of polymer molecular weight, processing parameters, 3-day water boil, and 316 C (600 F) aging in air upon lap shear strengths is presented. Titanium to Ti climbing drum peel and PI/Gr to polyimide glass honeycomb flatwise tensile strengths are also presented.

Hergenrother, P. M.↗
NASA NTRS2007

Sequestration of Single-Walled Carbon Nanotubes in a Polymer

Sequestration of single-walled carbon nanotubes (SWCNs) in a suitably chosen polymer is under investigation as a means of promoting the dissolution of the nanotubes into epoxies. The purpose of this investigation is to make it possible to utilize SWCNs as the reinforcing fibers in strong, lightweight epoxy-matrix/carbon-fiber composite materials. SWCNs are especially attractive for use as reinforcing fibers because of their stiffness and strength-to-weight ratio: Their Young s modulus has been calculated to be 1.2 TPa, their strength has been calculated to be as much as 100 times that of steel, and their mass density is only one-sixth that of steel. Bare SWCNs cannot be incorporated directly into composite materials of the types envisioned because they are not soluble in epoxies. Heretofore, SWCNS have been rendered soluble by chemically attaching various molecular chains to them, but such chemical attachments compromise their structural integrity. In the method now under investigation, carbon nanotubes are sequestered in molecules of poly(m-phenylenevinylene-co-2,5-dioctyloxy-p-phenylenevinylene) [PmPV]. The strength of the carbon nanotubes is preserved because they are not chemically bonded to the PmPV. This method exploits the tendency of PmPV molecules to wrap themselves around carbon nanotubes: the wrapping occurs partly because there exists a favorable interface between the conjugated face of a nanotube and the conjugated backbone of the polymer and partly because of the helical molecular structure of PmPV. The constituents attached to the polymer backbones (the side chains) render the PmPV-wrapped carbon nanotubes PmPV soluble in organic materials that, in turn, could be used to suspend the carbon nanotubes in epoxy precursors. At present, this method is being optimized: The side chains on the currently available form of PmPV are very nonpolar and unable to react with the epoxy resins and/or hardeners; as a consequence, SWCN/PmPV composites have been observed to precipitate out of epoxies while the epoxies were being cured. If the side chains of the PmPV molecules were functionalized to make them capable of reacting with the epoxy matrices, it might be possible to make progress toward practical applications. By bonding the side chains of the PmPV molecules to an epoxy matrix, one would form an PmPV conduit between the epoxy matrix and the carbon nanotubes sequestered in the PmPV. This conduit would transfer stresses from the epoxy matrix to the nanotubes. This proposed load-transfer mode is similar to that of the current practice in which silane groups are chemically bonded to both the epoxy matrices and the fibers (often glass fibers) in epoxymatrix/fiber composites.

Bley, Richard A.↗
NASA NTRS1985

Ultrasensitive Human Radiation Dosimetry

The problem we are addressing concerns the astronauts, and their exposure to radiation during spaceflight. The amount of this radiation is a variable depending on solar events and orbital characteristics. Our goal is to measure the total integrated quantity of radiation damage to the cell nucleus in astronauts or other people exposed to radiation. In my lab, we are turning up the microscope from the level of the chromosome, about eight orders of magnitude, to the molecular level. It is well known that radiation causes DNA and chromosome damage. We are developing methods to measure a specific molecular lesion. The lesion that we have selected to measure is thymidine diol, which is created by hydroxyl radicals adding across the 5.6 double bond of thymidine in DNA.

Hammen, Richard↗
NASA NTRS2020

Molecular Dynamics Investigation of the Structural and Mechanical Properties of Off-Stoichiometric Epoxy Resins

We carried out molecular dynamics (MD) simulations to measure the mechanical properties of various off-stoichiometric polymers regarding amine to epoxy ratios (r) and to understand the stiffness of the polymers in terms of their structures. The aerospace-grade API-60 epoxy resin is used as an adhesive bond for assembling large-scale composite structures via the co-curing-ply bonding method. This method will produce a reliable and certifiable composite joint without additional fasteners. Calculated Young's modulus was measured from the uniaxial tension simulation with several high strain rates, and the experimental modulus was estimated by extrapolating the simulation results. We found that the stiffness was associated with molecular packing caused by chemical cross-linking. We also found that the number of network clusters gradually decreased as the ratio approached r = 1.0, which made the tighter cluster and the system much stiffer with an increase in the molecular weight and the degree of cross-linking. Structural properties such as Rg, MSD were measured to figure out the degree of stiffness with respect to the r.

Jang, Chang Woon↗
NASA NTRS2012

NASA Tech Briefs, May 2012

Topics covered include: An "Inefficient Fin" Non-Dimensional Parameter to Measure Gas Temperatures Efficiently; On-Wafer Measurement of a Multi-Stage MMIC Amplifier with 10 dB of Gain at 475 GHz; Software to Control and Monitor Gas Streams; Miniaturized Laser Heterodyne Radiometer (LHR) for Measurements of Greenhouse Gases in the Atmospheric Column; Anomaly Detection in Test Equipment via Sliding Mode Observers; Absolute Position of Targets Measured Through a Chamber Window Using Lidar Metrology Systems; Goldstone Solar System Radar Waveform Generator; Fast and Adaptive Lossless Onboard Hyperspectral Data Compression System; Iridium Interfacial Stack - IrIS; Downsampling Photodetector Array with Windowing; Optical Phase Recovery and Locking in a PPM Laser Communication Link; High-Speed Edge-Detecting Line Scan Smart Camera; Optical Communications Channel Combiner; Development of Thermal Infrared Sensor to Supplement Operational Land Imager; Amplitude-Stabilized Oscillator for a Capacitance-Probe Electrometer; Automated Performance Characterization of DSN System Frequency Stability Using Spacecraft Tracking Data; Histogrammatic Method for Determining Relative Abundance of Input Gas Pulse; Predictive Sea State Estimation for Automated Ride Control and Handling - PSSEARCH; LEGION: Lightweight Expandable Group of Independently Operating Nodes; Real-Time Projection to Verify Plan Success During Execution; Automated Performance Characterization of DSN System Frequency Stability Using Spacecraft Tracking Data; Web-Based Customizable Viewer for Mars Network Overflight Opportunities; Fabrication of a Cryogenic Terahertz Emitter for Bolometer Focal Plane Calibrations; Fabrication of an Absorber-Coupled MKID Detector; Graphene Transparent Conductive Electrodes for Next- Generation Microshutter Arrays; Method of Bonding Optical Elements with Near-Zero Displacement; Free-Mass and Interface Configurations of Hammering Mechanisms; Wavefront Compensation Segmented Mirror Sensing and Control; Long-Life, Lightweight, Multi-Roller Traction Drives for Planetary Vehicle Surface Exploration; Reliable Optical Pump Architecture for Highly Coherent Lasers Used in Space Metrology Applications; Electrochemical Ultracapacitors Using Graphitic Nanostacks; Improved Whole-Blood-Staining Device; Monitoring Location and Angular Orientation of a Pill; Molecular Technique to Reduce PCR Bias for Deeper Understanding of Microbial Diversity; Laser Ablation Electrodynamic Ion Funnel for In Situ Mass Spectrometry on Mars; High-Altitude MMIC Sounding Radiometer for the Global Hawk Unmanned Aerial Vehicle; PRTs and Their Bonding for Long-Duration, Extreme-Temperature Environments; Mid- and Long-IR Broadband Quantum Well Photodetector; 3D Display Using Conjugated Multiband Bandpass Filters; Real-Time, Non-Intrusive Detection of Liquid Nitrogen in Liquid Oxygen at High Pressure and High Flow; Method to Enhance the Operation of an Optical Inspection Instrument Using Spatial Light Modulators; Dual-Compartment Inflatable Suitlock; Large-Strain Transparent Magnetoactive Polymer Nanocomposites; Thermodynamic Vent System for an On-Orbit Cryogenic Reaction Control Engine; Time Distribution Using SpaceWire in the SCaN Testbed on ISS; and Techniques for Solution- Assisted Optical Contacting.

Source record↗
NASA NTRS1984

High-efficiency V-band GaAs IMPATT diodes

Double-drift GaAs IMPATT diodes were designed for V-band frequency operations and fabricated using molecular-beam epitaxy. The diodes were fabricated in two configurations: (1) circular mesa diodes with silver-plated (integrated) heat sinks: (2) pill-type diodes bonded to diamond heat sinks. Both configurations utilized a miniature quartz-ring package. Output power greater than 1 W CW was achieved at V-band frequencies from diodes on diamond heat sinks. The best conversion efficiency was 13.3 percent at 55.5 GHz with 1 W output power.

Ma, Y. E.↗
NASA NTRS1998

Transient cavities in liquids and the nature of the hydrophobic effect

The size distributions of transient cavities in water and organic liquids, obtained from computer simulations, have provided a new means to analyze the nature of the hydrophobic effect and to evaluate the adequacy of different analytical models of this effect. The poor solubility of non-polar solutes in water is attributed to a low probability of finding in water cavities of atomic and molecular size. It has been shown that water applies more force per unit area of cavity surface than do hydrocarbon liquids. Models that successfully capture the main characteristics of the hydrophobic effect must at least include information about the density and the radial distribution of oxygen atoms in liquid water. One such model, quantitatively accurate for molecular solutes of arbitrary shape, is presented.

NASA Center ARC↗
NASA NTRS1972

Infrared spectra of group III A metal oxides

The measurement of infrared frequencies of metal-oxygen species which could be formed in the matrix and to investigate with an oxygen-18 enrichment study the controversy on the vibrational assignments for the suboxide. Several new molecules, Al3O2, Ga3O, In3O, In4O2, IntaO, IntaO2, and In2WO4, were found by mass spectrometric sampling to exist in extremely minor concentrations in the vapor phase. The latter three species were formed by reaction with the crucible materials and were unimportant for an infrared analysis. The infrared spectroscopic measurements were obtained by the matrix isolation technique of molecular beam sampling. The MO2 species were formed by direct reaction between metal and O2 in the matrix. A C2v structure and an O-M-O bond angle near 40 deg was favored for these molecules by analogy with a similar investigation of the alkali metals. The vibrational frequencies which were determined are given.

Lynch, D. A., Jr.↗
NASA NTRS1984

Covalent bonding effect on the mean excitation energy of H2 with the local plasma model

Chemical bonding is taken into account explicitly in the determination of the mean excitation energy (I) for stopping power of H2 with the local plasma approximation by employing molecular electronic wave functions for H2 for the first time. This procedure leads to a new value for IH2 that is higher than all accepted experimental and theoretical values.

Kamaratos, E.↗
NASA NTRS1997

Temperature-Dependent Kinetics Studies of the Reactions Br((sup 2)P(sub 3/2)) + CH3SCH3 reversible reaction CH3SCH2 + HBr. Heat of Formation of the CH3SCH2 Radical

Time-resolved resonance fluorescence detection of Br((sup 2)P(sub 3/2)) atom disappearance or appearance 266 nm laser flash photolysis of CF2Br2/CH3SCH3/H2/N2 and Cl2CO/CH2SCH3/HBr/H2/N2 mixtures has been employed to study the kinetics of the reactions Br((sup 2)P(sub 3/2)) + CH3SCH3 reversible reaction HBr + CH3SCH2 (1,-1) as a function of temperature over the range 386-604 K. Arrhenius expressions in units of cu cm/molecule which describe the results are k3= (9.0 +/- 2.9) x 10 (exp -11) exp[(-2386 +/- 151)/T]; errors are 2 sigma and represent precision only. To our knowledge, these are the first kinetic data reported for each of the two reactions studied. Second and third law analyses of the equilibrium data for reactions 1 and -1 have been employed to obtain the following enthalpies of reaction in units of kcal/mol: Delta-H(298) = 6.11 +/- 1.37 and Delta-H(0) = 5.37 +/- 1.38. Combining the above enthalpies of reaction with the well-known heats of formation of Br, HBr, CH3SCH3 gives the following heats of formation of the CH3SCH2 radical in units of kcal/mol: Delta-H(sub(f,298)) = 32.7 +/- 1.4 and Delta-H(sub (f,0)) = 35.3 +/- 1.4; errors are 2 sigma and represent estimates of absolute accuracy. The C-H bond dissociation energy in CH3SCH3 obtained from our data, 93.7 +/- 1.4 kcal/mol at 298 K and 92.0 +/- 1.4 kcal at 0 k, agrees well with a recent molecular beam photofragmentaion study but is 3 kcal/mol lower than the value obtained from an iodination kinetics study.

Jefferson, A.↗
NASA NTRS1999

Nano-Plasticity of Single-Wall Carbon Nanotubes Under Uniaxial Compression

Nano-plasticity of thin single-wall carbon nanotubes under uniaxial compression is investigated through generalized tight-binding molecular dynamics (GTBMD) and ab-initio electronic structure methods. A novel mechanism of nano-plasticity of carbon nanotubes under uniaxial compression is observed in which bonding geometry collapses from a graphitic (sp(sup 2)) to a localized diamond like (sp(sup 3)) reconstruction. The computed critical stress (approximately equals 153 G Pa) and the shape of the resulting plastic deformation is in good agreement with recent experimental observation of collapse and fracture of compressed carbon nanotubes in polymer composites.

Srivastava, Deepak↗