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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
NASA NTRS2001

High Coverages of Hydrogen on a (10,0) Carbon Nanotube

The binding energy of H to a (10,0) carbon nanotube is calculated at 24, 50, and 100% coverage. Several different bonding configurations are considered for the 50% coverage case. Using the ONIOM (our own n-layered integrated molecular orbital and molecular mechanics) approach, the average C-H bond energy for the most stable 50% coverage and for the 100% coverage are 57.3 and 38.6 kcal/mol, respectively. Considering the size of the bond energy of H2, these values suggest that it will be difficult to achieve 100% atomic H coverage on a (10,0) nanotube.

Bauschlicher, Charles W., Jr.↗
NASA NTRS2013

Modeling Contamination Migration on the Chandra X-ray Observatory II

During its first 14 years of operation, the cold (about ‐60degC) optical blocking filter of the Advanced CCD Imaging Spectrometer (ACIS), aboard the Chandra X‐ray Observatory, has accumulated a growing layer of molecular contamination that attenuates low‐energy x rays. Over the past few years, the accumulation rate, spatial distribution, and composition may have changed, perhaps partially related to changes in the operating temperature of the ACIS housing. This evolution of the accumulation of the molecular contamination has motivated further analysis of contamination migration on the Chandra X‐ray Observatory, particularly within and near the ACIS cavity. To this end, the current study employs a higher‐fidelity geometric model of the ACIS cavity, detailed thermal modeling based upon monitored temperature data, and an accordingly refined model of the molecular transport.

O'Dell, Stephen L.↗
NASA NTRS2013

Modeling Contamination Migration on the Chandra X-ray Observatory II

During its first 14 years of operation, the cold (about ‐60degC) optical blocking filter of the Advanced CCD Imaging Spectrometer (ACIS), aboard the Chandra X‐ray Observatory, has accumulated a growing layer of molecular contamination that attenuates low‐energy x rays. Over the past few years, the accumulation rate, spatial distribution, and composition may have changed, perhaps partially related to changes in the operating temperature of the ACIS housing. This evolution of the accumulation of the molecular contamination has motivated further analysis of contamination migration on the Chandra X‐ray Observatory, particularly within and near the ACIS cavity. To this end, the current study employs a higher‐fidelity geometric model of the ACIS cavity, detailed thermal modeling based upon monitored temperature data, and an accordingly refined model of the molecular transport.

O'Dell, Steve↗
NASA NTRS2013

Modeling Contamination Migration on the Chandra X-ray Observatory - II

During its first 14 years of operation, the cold (about -60C) optical blocking filter of the Advanced CCD Imaging Spectrometer (ACIS), aboard the Chandra X-ray Observatory, has accumulated a growing layer of molecular contamination that attenuates low-energy x rays. Over the past few years, the accumulation rate, spatial distribution, and composition have changed. This evolution has motivated further analysis of contamination migration within and near the ACIS cavity. To this end, the current study employs a higher-fidelity geometric model of the ACIS cavity, detailed thermal modeling based upon temperature data, and a refined model of the molecular transport.

O'Dell, Stephen L.↗
NASA NTRS2015

Modeling Contamination Migration on the Chandra X-Ray Observatory - III

During its first 16 years of operation, the cold (about -60 C) optical blocking filter of the Advanced CCD Imaging Spectrometer (ACIS), aboard the Chandra X-ray Observatory, has accumulated a growing layer of molecular contamination that attenuates low-energy x rays. Over the past few years, the accumulation rate, spatial distribution, and composition have changed. This evolution has motivated further analysis of contamination migration within and near the ACIS cavity, in part to evaluate potential bake-out scenarios intended to reduce the level of contamination. Keywords: X-ray astronomy, CCDs, contamination, modeling and simulation, spacecraft operations

astrophysics↗
NASA NTRS2017

Modeling Contamination Migration on the Chandra X-Ray Observatory - IV

During its first 18 years of operation, the cold (about -60degC) optical blocking filters of the Advanced CCD Imaging Spectrometer (ACIS), aboard the Chandra X-ray Observatory, has accumulated a growing layer of molecular contamination, which attenuates low-energy x rays. Over the past several years, the accumulation rate, spatial distribution, and composition have changed. This evolution has motivated further analysis of contamination migration within and near the ACIS cavity, in part to evaluate potential bake-out scenarios intended to reduce the level of contamination. This paper, the fourth on this topic, reports the results of recent contamination-migration simulations and their relevance to a decision whether to bake-out the ACIS instrument.

X-ray astronomy CCDs↗
NASA NTRS2024

Contamination Results of MISSE 8 Wake and Nadir Samples After 2 Years of Space Exposure on the International Space Station

Spacecraft in low Earth orbit (LEO) are subjected to harsh environmental conditions, including radiation (cosmic rays, ultraviolet, x-ray and charged particle radiation), micrometeoroids and orbital debris, temperature extremes, thermal cycling, and atomic oxygen. In addition, on-orbit spacecraft contamination is a serious spaceflight issue, with silicone contamination being a particular concern. In an effort to understand on-orbit contamination of Materials International Space Station Experiment 8 (MISSE 8) flight samples and other International Space Station (ISS) payloads, contamination studies were conducted post-flight on retrieved Teflon fluorinated ethylene propylene (FEP) samples flown in the wake and nadir orientations on MISSE 8. The wake sample was Teflon FEP (M8-W11) flown as part of the Glenn MISSE 8 Polymers Experiment on the Optical Reflector Materials Experiment-III Ram/Wake (ORMatE-III R/W) tray and exposed to the LEO wake environment for 2.0 years. The nadir samples were silver-Teflon FEP radiator pieces taken from the MISSE 8 Single Events Upset Xilinx-Sandia Experiment II (SEUXSE II) Power Box and exposed to the LEO nadir environment for 2.14 years. The Teflon FEP flight materials were analyzed for changes in surface morphology and chemistry as compared to pristine control samples. The wake samples were also analyzed for changes in optical properties. There was no evidence of a molecular contamination layer present on the surface of the MISSE 8 wake or nadir facing Teflon FEP flight samples, although both the wake and nadir flight samples contained particulate contamination in some regions. The analyzed nadir particles were primarily zinc rich. The majority of analyzed wake particles were comprised of oxidized aluminum with small amounts of zinc and magnesium. The wake particles appear to have arrived early in the mission (or pre-flight) during a single event. This paper provides details of the MISSE 8 sample contamination analyses.

Erosion↗
NASA NTRS2005

Protein Crystallization

Nucleation, growth and perfection of protein crystals will be overviewed along with crystal mechanical properties. The knowledge is based on experiments using optical and force crystals behave similar to inorganic crystals, though with a difference in orders of magnitude in growing parameters. For example, the low incorporation rate of large biomolecules requires up to 100 times larger supersaturation to grow protein, rather than inorganic crystals. Nucleation is often poorly reproducible, partly because of turbulence accompanying the mixing of precipitant with protein solution. Light scattering reveals fluctuations of molecular cluster size, its growth, surface energies and increased clustering as protein ages. Growth most often occurs layer-by-layer resulting in faceted crystals. New molecular layer on crystal face is terminated by a step where molecular incorporation occurs. Quantitative data on the incorporation rate will be discussed. Rounded crystals with molecularly disordered interfaces will be explained. Defects in crystals compromise the x-ray diffraction resolution crucially needed to find the 3D atomic structure of biomolecules. The defects are immobile so that birth defects stay forever. All lattice defects known for inorganics are revealed in protein crystals. Contribution of molecular conformations to lattice disorder is important, but not studied. This contribution may be enhanced by stress field from other defects. Homologous impurities (e.g., dimers, acetylated molecules) are trapped more willingly by a growing crystal than foreign protein impurities. The trapped impurities induce internal stress eliminated in crystals exceeding a critical size (part of mni for ferritin, lysozyme). Lesser impurities are trapped from stagnant, as compared to the flowing, solution. Freezing may induce much more defects unless quickly amorphysizing intracrystalline water.

Chernov, Alexander A.↗
NASA NTRS2016

Computational and Experimental Study of Li-doped Ionic Liquids at Electrified Interfaces

We evaluate the influence of Li-salt doping on the dynamics, capacitance, and structure of three ionic liquid electrolytes, [pyr14][TFSI], [pyr13][FSI], and [EMIM][BF4], using molecular dynamics and polarizable force fields. In this respect, our focus is on the properties of the electric double layer (EDL) formed by the electrolytes at the electrode surface as a function of surface potential (Psi). The rates of EDL formation are found to be on the order of hundreds of picoseconds and only slightly influenced by the addition of Li-salt. The EDLs of three electrolytes are shown to have different energy storage capacities, which we relate to the EDL formation free energy. The differential capacitance obtained from our computations exhibits asymmetry about the potential of zero charge and is consistent with the camel-like profiles noted from mean field theories and experiments on metallic electrodes. The introduction of Li-salt reduces the noted asymmetry in the differential capacitance profile. Complementary experimental capacitance measurements have been made on our three electrolytes in their neat forms and with Li-salt. The measurements, performed on glassy carbon electrodes, produce U-like profiles, and Li-salt doping is shown to strongly affect capacitance at high magnitudes of Psi. Differences in the theoretical and experimental shapes and magnitudes of capacitance are rationalized in terms of the electrode surface and pseudocapacitive effects. In both neat and Li-doped liquids, the details of the computational capacitance profile are well described by Psi-induced changes in the density and molecular orientation of ions in the molecular layer closest to the electrode. Our results suggest that the addition of Li+ induces disorder in the EDL, which originates from the strong binding of anions to Li+. An in-depth analysis of the distribution of Li+ in the EDL reveals that it does not readily enter the molecular layer at the electrode surface, preferring instead to be localized farther away from the surface in the second molecular layer. This behavior is validated through an analysis of the free energy of Li+ solvation as a function of distance from the electrode. Free energy wells are found to coincide with localized concentrations of Li+, the depths of which increase with Psi and suggest a source of impedance for Li+ to reach the electrode.

Haskins, Justin B.↗
DOE OSTI2024

Effect of layer bending on montmorillonite hydration and structure from molecular simulation

Conceptual models of smectite hydration include planar (flat) clay layers that undergo stepwise expansion as successive monolayers of water molecules fill the interlayer regions. However, X-ray diffraction (XRD) studies indicate the presence of interstratified hydration states, suggesting non-uniform interlayer hydration in smectites. Additionally, recent theoretical studies have shown that clay layers can adopt bent configurations over nanometer-scale lateral dimensions with minimal effect on mechanical properties. Therefore, in this study we used molecular simulations to evaluate structural properties and water adsorption isotherms for montmorillonite models composed of bent clay layers in mixed hydration states. Results are compared with models consisting of planar clay layers with interstratified hydration states (e.g. 1W–2W). The small degree of bending in these models (up to 1.5 Å of vertical displacement over a 1.3 nm lateral dimension) had little or no effect on bond lengths and angle distributions within the clay layers. Except for models that included dry states, porosities and simulated water adsorption isotherms were nearly identical for bent or flat clay layers with the same averaged layer spacing. Similar agreement was seen with Na- and Ca-exchanged clays. In conclusion, while the small bent models did not retain their configurations during unconstrained molecular dynamics simulation with flexible clay layers, we show that bent structures are stable at much larger length scales by simulating a 41.6×7.1 nm 2 system that included dehydrated and hydrated regions in the same interlayer.

58 GEOSCIENCES↗
NASA NTRS1984

Molecular processes in a high temperature shock layer

Models of the shock layer encountered by an Aeroassisted Orbital Transfer Vehicle require as input accurate cross sections and rate constants for the atomic and molecular processes that characterize the shock radiation. From the estimated atomic and molecular densities in the shock layer and the expected residence time of 1 m/s, it can be expected that electron-ion collision processes will be important in the shock model. Electron capture by molecular ions followed by dissociation, e.g., O2(+) + e(-) yields 0 + 0, can be expected to be of major importance since these processes are known to have high rates (e.g., 10 to the -7th power cu/cm/sec) at room temperature. However, there have been no experimental measurements of dissociative recombination (DR) at temperatures ( 12000K) that are expected to characterize the shock layer. Indeed, even at room temperature, it is often difficult to perform experiments that determine the dependence of the translational energy and quantum yields of the product atoms on the electronic and vibrational state of the reactant molecular ions. Presented are ab initio quantum chemical studies of DR for molecular ions that are likely to be important in the atmospheric shock layer.

Guberman, S. L.↗
NASA NTRS2016

Evaluation of Methods for Molecular Dynamics Simulation of Ionic Liquid Electric Double Layers

We investigate how systematically increasing the accuracy of various molecular dynamics modeling techniques influences the structure and capacitance of ionic liquid electric double layers (EDLs). The techniques probed concern long-range electrostatic interactions, electrode charging (constant charge versus constant potential conditions), and electrolyte polarizability. Our simulations are performed on a quasi-two-dimensional, or slab-like, model capacitor, which is composed of a polarizable ionic liquid electrolyte, [EMIM][BF4], interfaced between two graphite electrodes. To ensure an accurate representation of EDL differential capacitance, we derive new fluctuation formulas that resolve the differential capacitance as a function of electrode charge or electrode potential. The magnitude of differential capacitance shows sensitivity to different long-range electrostatic summation techniques, while the shape of differential capacitance is affected by charging technique and the polarizability of the electrolyte. For long-range summation techniques, errors in magnitude can be mitigated by employing two-dimensional or corrected three dimensional electrostatic summations, which lead to electric fields that conform to those of a classical electrostatic parallel plate capacitor. With respect to charging, the changes in shape are a result of ions in the Stern layer (i.e. ions at the electrode surface) having a higher electrostatic affinity to constant potential electrodes than to constant charge electrodes. For electrolyte polarizability, shape changes originate from induced dipoles that soften the interaction of Stern layer ions with the electrode. The softening is traced to ion correlations vertical to the electrode surface that induce dipoles that oppose double layer formation. In general, our analysis indicates an accuracy dependent differential capacitance profile that transitions from the characteristic camel shape with coarser representations to a more diffuse profile with finer representations.

Haskins, Justin B.↗
NASA NTRS2012

Hypersonic Boundary Layer Measurements with Variable Blowing Rates Using Molecular Tagging Velocimetry

Measurements of mean and instantaneous streamwise velocity profiles in a hypersonic boundary layer with variable rates of mass injection (blowing) of nitrogen dioxide (NO2) were obtained over a 10-degree half-angle wedge model. The NO2 was seeded into the flow from a slot located 29.4 mm downstream of the sharp leading edge. The top surface of the wedge was oriented at a 20 degree angle in the Mach 10 flow, yielding an edge Mach number of approximately 4.2. The streamwise velocity profiles and streamwise fluctuating velocity component profiles were obtained using a three-laser NO2->NO photolysis molecular tagging velocimetry method. Observed trends in the mean streamwise velocity profiles and profiles of the fluctuating component of streamwise velocity as functions of the blowing rate are described. An effort is made to distinguish between the effect of blowing rate and wall temperature on the measured profiles. An analysis of the mean velocity profiles for a constant blowing rate is presented to determine the uncertainty in the measurement for different probe laser delay settings. Measurements of streamwise velocity were made to within approximately 120 gm of the model surface. The streamwise spatial resolution in this experiment ranged from 0.6 mm to 2.6 mm. An improvement in the spatial precision of the measurement technique has been made, with spatial uncertainties reduced by about a factor of 2 compared to previous measurements. For the quiescent flow calibration measurements presented, uncertainties as low as 2 m/s are obtained at 95% confidence for long delay times (25 gs). For the velocity measurements obtained with the wind tunnel operating, average single-shot uncertainties of less than 44 m/s are obtained at 95% confidence with a probe laser delay setting of 1 gs. The measurements were performed in the 31-inch Mach 10 Air Tunnel at the NASA Langley Research Center.

Bathel, Brett F.↗
NASA NTRS1988

Growth and characterization of GaAs layers on Si substrates by migration-enhanced molecular beam epitaxy

Migration-enhanced molecular beam epitaxial (MEMBE) growth and characterization of the GaAs layer on Si substrates (GaAs/Si) are reported. The MEMBE growth method is described, and material properties are compared with those of normal two-step MBE-grown or in situ annealed layers. Micrographs of cross-section view transmission electron microscopy and scanning surface electron microscopy of MEMBE-grown GaAs/Si showed dislocation densities of 10 to the 7th/sq cm. AlGaAs/GaAs double heterostructures have been successfully grown on MEMBE GaAs/Si by both metalorganic chemical vapor deposition and liquid phase epitaxy.

Kim, Jae-Hoon↗
NASA NTRS1985

Molecular processes in a high temperature shock layer

The development of techniques for the calculation of electron capture widths, electronic wave functions, cross sections and rates needed for the description of the dissociative recombination (DR) of molecular ions with electrons were described. The cross sections and rates were calculated by using harmonic oscillator wave functions for the ion and a delta function approximation for the continuum vibrational wave function in the repulsive dissociative channel. In order to obtain DR cross sections of quantitative accuracy, a computer program which solves the one dimensional nuclear motion wave equation was revised to calculate the cross sections and rates. The program and the new results are described. Included is a discussion of large windows found in the dissociative recombination cross sections from excited ion vibrational levels. These windows have not been previously reported in the literature. The magnitude of the DR cross sections for several dissociative routes are sensitive to the location of the crossing of the neutral and ion potential curves. Studies of the effects of basis set and CI wave function size on vertical excitation energies are described. Preliminary studies on N2 and O2 using large scale wave functions are also reported.

Guberman, S. L.↗
NASA NTRS1982

A critical study of the role of the surface oxide layer in titanium bonding

The molecular understanding of the role which the surface oxide layer of the adherend plays in titanium bonding is studied. The effects of Ti6-4 adherends pretreatment, bonding conditions, and thermal aging of the lap shear specimens were studied. The use of the SEM/EDAX and ESCA techniques to study surface morphology and surface composition was emphasized. In addition, contact angles and both infrared and visible reflection spectroscopy were used in ancillary studies.

Dias, S.↗
DOE OSTI2024

Molecular-scale insights into the electrical double layer at oxide-electrolyte interfaces

The electrical double layer (EDL) at metal oxide-electrolyte interfaces critically affects fundamental processes in water splitting, batteries, and corrosion. However, limitations in the microscopic-level understanding of the EDL have been a major bottleneck in controlling these interfacial processes. Herein, we use ab initio-based machine learning potential simulations incorporating long-range electrostatics to unravel the molecular-scale picture of the EDL at the prototypical anatase TiO 2 -electrolyte interface under various pH conditions. Our large-scale simulations, capable of capturing interfacial water dissociation/recombination reactions and electrolytic proton transport, provide unprecedented insights into the detailed structure of the EDL. Moreover, the larger capacitance of the EDL under basic relative to acidic conditions, originating from the higher affinity of the cations for the oxide surface, is found to give rise to distinct charging mechanisms on negative and positive surfaces. Our results are validated by the agreement between the computed EDL capacitance and experimental data.

Chemical physics↗