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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 NTRS1993

The (FHCl)- molecular anion - Structural aspects, global surface, and vibrational eigenspectrum

State of the art ab initio electronic structure methods have been used to investigate the (FHCl)- molecular anion. It is proposed that the geometric structure and binding energies of the complex are r(e)(H-F) = 0.963 +/- 0.003 A, R(e)(H-Cl) = 1.925 +/- 0.015 A, and D0(HF + Cl(-)) = 21.8 +/- 0.4 kcal/mol. A Morokuma decomposition of the ion-molecular bonding give the following electrostatic, polarization, exchange repulsion, dispersion, and charge-transfer plus higher-order mixing components of the vibrationless complexation energy: -27.3, -5.2, +18.3, -4.5, and -5.0 kcal/mol, respectively. A couples cluster single and doubles global surface is constructed from 208 and 228 energy points for linear and bent configurations, respectively, these being fit to rms errors of only 3.9 and 9.3/cm, respectively, below 8000/cm. Converged J = 0 and J = 1 variational eigenstates of the (FHCl)- surface to near the HF + Cl(-) dissociation threshold are determined. The fundamental vibrational frequencies are found to be nu1 = 247/cm, nu2 = 876/cm, and nu3 = 2884/cm. The complete vibrational eigenspectrum is analyzed.

Klepeis, Neil E.↗
NASA NTRS1993

In situ processing methods for composite fuselage sandwich structures

Conventional sandwich structure fabrication methods are labor intensive and high in cost. A low cost method is needed to produce lightweight sandwich structures. Sundstrand has developed a series of in situ composite fabrication methods in which the raw materials (skin and core materials) are placed in a closed mold, and the component is produced in one heating cycle. Internal pressure is generated by chemical agents during the thermal cycles, which consolidates the skins and produces the foam core. The finished part is a net-shape composite sandwich structure with skins and a foamed core. The in situ process reduces cost by eliminating several secondary operations that are used in conventional fabrication methods. Further, a strong molecular bond is produced between the core and skin, which eliminates adhesive bonding and prevents a weak bond section in the sandwich structure. In this investigation, we evaluated the feasibility of the in situ process using thermoset materials currently under consideration for commercial airplane fuselage applications, such as keel sections. The materials used were Hercules 855340 toughened epoxy resin in both liquid and powder forms, and 3M Scotchply PR500 resin, manufactured by 3M Corporation, in powder form. We successfully foamed these resins and produced experimental panels with AS-4/855340 Hercules prepreg skins. Chopped fibers were added to the core to increase performance of the foam. Mechanical property testing on these panels showed properties competitive with other foams. Additional experiments are required to optimize the in situ foam core sandwiches for specific properties and applications.

Saatchi, Hossein↗
NASA NTRS1997

An Interagency Study of Depainting Techniques

Many popular and widely used paint stripping products now contain methylene chloride as their active ingredient. However, the Environmental Protection Agency (EPA) will critically curb the use of methylene chloride under an aerospace national emission standard for hazardous air pollutants (NESHAP) within the next 2-1/2 years. An effort is underway to identify and evaluate alternative depainting technologies emphasizing those believed to be both effective and environmentally benign. On behalf of the EPA and in cooperation with the U. S. Air Force (USAF), the National Aeronautics and Space Administration (NASA) is conducting a technical assessment of nine alternative technologies (i.e.: chemical stripping, two CO2 blasting processes, FLASHJET(TM) coating removal, laser stripping, plastic media blasting, sodium bicarbonate wet stripping, high-pressure water stripping, and wheat starch blasting). These depainting processes represent five removal method categories, namely abrasive, impact, cryogenic, thermal, and/or molecular bonding dissociation. This paper discusses the test plan and parameters for this interagency study. Several thicknesses of clad and non-clad aluminum substrates were used to prepare test specimens, which have been cut, cleaned, painted, and environmentally aged. Each depainting process has been assigned a specimen lot, which is now undergoing an initial strip cycle. Metallurgical impacts will be determined after these specimens complete five cycles of preparation and stripping.

Cook, B.↗
NASA NTRS1999

Laser Optogalvanic Spectroscopy pf Neon and Argon in a Discharge Plasma and its Significance for Microgravity Combustion

A detailed study of combustion mechanisms in flames, employing laser-based diagnostics, has provided good knowledge and understanding of the physical phenomena, and led to better characterization of the dynamical and chemical combustion processes, both under low-gravity (in space) and normal gravity (in ground based facilities, e.g. drop towers). Laser induced fluorescence (LIF), laser-induced incandescence (LII) and LIF thermometry have been widely used to perform nonintrusive measurements and to better understand combustion phenomena. Laser optogalvanic (LOG) spectroscopy has well-established applications in ion mobility measurements, atomic and molecular spectroscopy, ionization rates, recombination rates, velocity measurements and as a combustion probe for trace element detection. Absorption spectra of atomic and molecular species in flames can be obtained via LOG spectroscopy by measuring the voltage and current changes induced by laser irradiation. There are different kinds of processes that contribute to a discharge current, namely: (1) electron impact ionization, (2) collisions among the excited atoms of the discharge species and (3) Penning ionization. In general, at higher discharge currents, the mechanism of electron impact ionization dominates over Penning ionization, whereby the latter is hardly noticeable. In a plasma, whenever the wavelength of a laser coincides with the absorption of an atomic or molecular species, the rate of ionization of the species momentarily increases or decreases due to laser-assisted acceleration of collisional ionization. Such a rate of change in the ionization is monitored as a variation in the transient current by inserting a high voltage electrode into the plasma. Optogalvanic spectroscopy in discharges has been useful for characterizing laser line-widths and for providing convenient calibration lines for tunable dye lasers in the ultraviolet, visible and infrared wavelength regions. Different kinds of quantitative information, such as the electron collisional ionization rate, can be extracted from the complex processes occurring within the discharge. In the optogalvanic effect (OGE), there is no problem of overlap from background emissions, and hence even weak signals can be detected with a high signal-to-noise ratio, which makes the optogalvanic effect sensitive enough to resolve vibrational changes in molecular bonds and differences in energy levels brought about by different electron spins. For calibration purposes, neon and argon gaseous discharges have been employed most extensively, because these gases are commonly used as buffer gases within hollow-cathode lamps and provide an acceptable density of calibration lines. In the present work, our main aim has been to understand the dominant physical processes responsible for the production of the OGE signal, based on the extensive time resolved optogalvanic waveforms recorded, and also to extract quantitative information on the rates of excited state collisional processes.

Misra, Prabhakar↗
NASA NTRS1998

NASA/Air Force/Environmental Protection Agency Interagency Depainting Study

Many popular and widely used paint stripping products have traditionally contained methylene chloride as their main active ingredient. However, the Environmental Protection Agency (EPA) has critically curved the allowable use of methylene chloride under the National Emission Standard for Hazardous Air Pollutants regulating Aerospace Manufacturing and Rework Facilities . Compliance with this rule was mandatory by September 1998 for affected facilities. An effort is underway to identify and evaluate alternative depainting technologies emphasizing those believed both effective and environmentally benign. On behalf of the EPA and in cooperation with the United States Air Force, the National Aeronautics and Space Administration is conducting a technical assessment of several alternative technologies ( i.e. : chemical stripping, two CO2 blasting processes, CO2 xenon lamp coating removal, CO2 Laser stripping, plastic media blasting, sodium bicarbonate wet stripping, high pressure water stripping, and wheat starch blasting). These depainting processes represent five removal method categories, namely abrasive, impact, cryogenic, thermal, and/or molecular bonding dissociation. This paper discusses the test plan and parameters for this interagency study. Several thicknesses of clad and non-clad aluminum substrates were used to prepare test specimens. Each depainting process has been assigned a specimen lot, all of which have completed three to five stripping cycles. Numerous metallurgical evaluations are underway to assess the impact of these alternative depainting processes upon the structural integrity of the substrate.

Clark-Ingram, Marceia↗
NASA NTRS1995

Ab Initio Potential Energy Surfaces and the Calculation of Accurate Vibrational Frequencies

Due to advances in quantum mechanical methods over the last few years, it is now possible to determine ab initio potential energy surfaces in which fundamental vibrational frequencies are accurate to within plus or minus 8 cm(exp -1) on average, and molecular bond distances are accurate to within plus or minus 0.001-0.003 Angstroms, depending on the nature of the bond. That is, the potential energy surfaces have not been scaled or empirically adjusted in any way, showing that theoretical methods have progressed to the point of being useful in analyzing spectra that are not from a tightly controlled laboratory environment, such as vibrational spectra from the interstellar medium. Some recent examples demonstrating this accuracy will be presented and discussed. These include the HNO, CH4, C2H4, and ClCN molecules. The HNO molecule is interesting due to the very large H-N anharmonicity, while ClCN has a very large Fermi resonance. The ab initio studies for the CH4 and C2H4 molecules present the first accurate full quartic force fields of any kind (i.e., whether theoretical or empirical) for a five-atom and six-atom system, respectively.

Lee, Timothy J.↗
NASA NTRS1996

Ab Initio Calculation of Accurate Vibrational Frequencies for Molecules of Interest in Atmospheric Chemistry

Due to advances in quantum mechanical methods over the last few years, it is now possible to determine ab initio potential energy surfaces in which fundamental vibrational frequencies are accurate to within +/- 8 cm(sup -1) on average, and molecular bond distances are accurate to within +/- 0.001-0.003 A, depending on the nature of the bond. That is, the potential energy surfaces have not been scaled or empirically adjusted in any way, showing that theoretical methods have progressed to the point of being useful in analyzing spectra that are not from a tightly controlled laboratory environment, such as rovibrational spectra from the interstellar medium. Some recent examples demonstrating this accuracy win be presented and discussed. These include the HNO, CH4, C2H4, and ClCN molecules. The HNO molecule is interesting due to the very large H-N anharmonicity, while ClCN has a very large Fermi resonance. The ab initio studies for the CH4 and C2H4 molecules present the first accurate full quartic force fields of any kind (i.e., whether theoretical or empirical) for a five-atom and six-atom system, respectively.

Lee, Timothy J.↗
NASA NTRS2012

Will Organic Synthesis Within Icy Grains or on Dust Surfaces in the Primitive Solar Nebula Completely Erase the Effects of Photochemical Self Shielding?

There are at least 3 separate photochemical self-shielding models with different degrees of commonality. All of these models rely on the selective absorption of (12))C(16)O dissociative photons as the radiation source penetrates through the gas allowing the production of reactive O-17 and O-18 atoms within a specific volume. Each model also assumes that the undissociated C(16)O is stable and does not participate in the chemistry of nebular dust grains. In what follows we will argue that this last, very important assumption is simply not true despite the very high energy of the CO molecular bond.

Nuth, Joseph A., III↗
NASA NTRSDate not supplied

H20 Phase Characterization and Icing Mitigation Through Quantum Sensing in Silicon Carbide Non-Metal Defects

The primary focus of aircraft icing research has been on ice accretion on wings for its serious adverse consequences. When icing occurs on a wing, the change in airfoil shape results in a decrease in lift and an increase in drag, leading to potentially fatal accidents. Although the issue was recognized in the 1920s, the icing problem is still an area of ongoing research due to the complexity of the icing phenomena. A much-improved understanding of how certain weather conditions produce different icing characteristics will lead to new mitigation methods and a better quantification of current methods. This can be done by better understanding of the molecular bonding energy produced by ice polytype combinations when interacting with different surface materials in various environments. This work is currently developing both models that more accurately describe the quantum signatures of H2O states (i.e. supercooled, ice, liquid, glass phase...) and chip-based detectors to evaluate these signatures. These sensors utilize ion defects in Silicon Carbide (SiC) as extremely sensitive atomic magnetic detectors. This effort leverages both the decades-long SiC development expertise and infrastructure at NASA Glenn and its growing capabilities in quantum metrology.

Daniel R. Hart↗
NASA NTRSDate not supplied

Plasma Chemical Conversion and Resource Generation Beyond Low-Earth Orbit

As humanity gears up for its return to the moon after more than half a century, collaborative efforts between NASA, Artemis Accords Partners, and private industry are underway to establish the necessary infrastructure and technologies for lunar habitation and eventual Mars exploration. However, the traditional ISS resupply and waste management model is impractical and economically infeasible for prolonged missions to the Moon and Mars. Advanced chemical conversion technologies are needed to generate vital consumable products from local planetary resources (ISRU) and recycled gasses and waste within semi-closed loop life-support systems. Low-temperature plasma reactors are emerging power-to-gas technologies with the potential to facilitate various chemical synthesis processes with hardware commonality and redundancy. In plasma-based systems, electrical power is used to ionize a feedstock gas, creating a highly reactive environment that leverages electron excitation chemistry to break stable molecular bonds and form value added products. Unlike thermal chemical processes, plasma reactors operate at non-equilibrium conditions, allowing for lower-temperature operation and instantaneous start-up, making them adaptable to intermittent power availability. Moreover, their scalability permits deployment in both portable astronaut systems and large-scale industrial setups for colonies. One promising application of plasmas is for CO 2 conversion. Carbon dioxide comprises 96% of the Martian atmosphere and is a byproduct of human respiration, which typically must be scrubbed and vented from space habitats. A plasma source integrated with membrane separation technology could generate a stream of oxygen for life support and rocket propellant. CO 2 splitting may also be beneficial as a precursor to manufacture carbon-based products and fuels in situ, like methane, methanol, and polyethylene. Plasma-assisted CO 2 conversion is a simpler case to study without the concern of selectivity and is the first step toward complex chemical synthesis. This work presents preliminary experimental case study from a plasma reactor for CO 2 conversion and casts a vision for the potential of plasma technologies in a sub-architecture for resource production to enable the next generation of human spaceflight activities.

Plasma↗
DOE OSTI2023

Partial discharge suppression in high voltage solid-state devices

Devices, methods and techniques are disclosed to suppress electrical discharge and breakdown in insulating or encapsulation material(s) applied to solid-state devices. In one example aspect, a multi-layer encapsulation film includes a first layer of a first dielectric material and a second layer of a second dielectric material. An interface between the first layer and the second layer is configured to include molecular bonds to prevent charge carriers from crossing between the first layer and the second layer. The multi-layer encapsulation configuration is structured to allow an electrical contact and a substrate of the solid-state device to be at least partially surrounded by the multi-layer encapsulation configuration.

Sampayan, Stephen↗
DOE OSTI2024

Partial discharge suppression in high voltage solid-state devices

Devices, methods and techniques are disclosed to suppress electrical discharge and breakdown in insulating or encapsulation material(s) applied to solid-state devices. In one example aspect, a multi-layer encapsulation film includes a first layer of a first dielectric material and a second layer of a second dielectric material. An interface between the first layer and the second layer is configured to include molecular bonds to prevent charge carriers from crossing between the first layer and the second layer. The multi-layer encapsulation configuration is structured to allow an electrical contact and a substrate of the solid-state device to be at least partially surrounded by the multi-layer encapsulation configuration.

Sampayan, Stephen↗
NASA NTRS1986

The importance of atomic and molecular correlation on the bonding in transition metal compounds

The determination of accurate spectroscopic parameters for molecular systems containing transition metal atoms is shown to require extensive data sets and a high level correlation treatment, and techniques and their limitations are considered. Extensive results reported on the transition metal atoms, hydrides, oxides, and dimers makes possible the design of a calculation to correctly describe the mixing of different atomic asymptotes, and to give a correct balance between molecular bonding and exchange interactions. Examples considered include the dipole moment of the 2Delta state of NiH, which can help determine the mixture of 3d(8)4s(2) and 3d(9)4s(1) in the NiH wavefunction, and the bonding in CrO, where an equivalent description of the relative energies associated with the Cr 3d-3d atomic exchange and the Cr-O bond is important.

Bauschlicher, Charles W., Jr.↗
DOE OSTI2022

Catalytic Hydrogenolysis of the Pt-OPh Bond of a Molecular Pt(II) Complex using Silica Supported Pd, Rh and Pt Nanoparticles

We report silica-supported Pd, Rh and Pt metal nanoparticles catalyze the hydrogenolysis of the Pt-OPh bond of ( t bpy)Pt(OPh)Cl to release PhOH. Based on kinetic studies monitored by 1 H NMR spectroscopy, the reactivity trend is Pd>Rh>Pt. Kinetic studies with Pd/SiO 2 are consistent with a first-order dependence on the catalyst and the molecular Pt(II) complex ( t bpy)Pt(OPh)Cl. Using TEM-EDS mapping and ICP-OES measurements of a recovered Pd catalyst, after 1hour of hydrogenolysis of ( t bpy)Pt(OPh)Cl, approximately 10–16 % Pt deposition (relative to Pd mol %) on the Pd/SiO 2 surface was quantified.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Relativistic collapse of the classical triple bond in the CBi − molecular ion

The conventional framework for chemical bonding between main-group elements involves separate σ and π orbitals to describe multiple bonds. However, relativistic effects mix these orbitals in molecules containing heavy elements through spin–orbit coupling, leaving the total angular-momentum projection (ω) as the only good quantum number. Direct experimental evidence that relativistic effects change the σ-π bonding framework has remained elusive. Here, we probe the carbon-bismuth triple bond in the CBi − anion using high-resolution cryogenic photoelectron spectroscopy, coupled with relativistic four-component Dirac-Coulomb coupled-cluster calculations. Furthermore, even though the CBi − anion is isovalent to the well-known CN − species, we demonstrate that the traditional σ + 2π triple-bond picture collapses into a pure π-like |ω| = 3/2 and two |ω| = 1/2 Kramers pairs containing substantial σ/π mixing.

Kahraman, Deniz [Brown University, Providence, RI ↗
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 OSTI2022

Atoms and interatomic bonding synergism inherent in molecular electronic wave functions

The chemical model of matter consists of atoms held together by bonds. The success of this model implies that the physical interactions of the electrons and nuclei in molecules combine into compound interactions that create the bonding. In the quantum mechanical description, the modified atoms in molecules and the bonding synergism are contained in the molecular electronic wave function. So far, only part of this information has been recovered from the wave function. Notably, the atoms have remained unidentified in the wave function. One reason is that conventional energy decomposition analyses formulate separate model wave functions, independent of the actual wave function, to represent “prepared atoms” and preconceived interactions and, then, intuitively catenate the parts. In the present work, the embedded modified atoms and the inherent physical synergisms between them are determined by a unified derivation entirely from the actual molecular valence space wave function. By means of a series of intrinsic orbital and configurational transformations of the wave function, the energy of formation of a molecule is additively resolved in terms of intra-atomic energy changes, interference energies, and quasi-classical, non-classical, and charge-transfer Coulombic interactions. Here, the analysis furnishes an algorithm for the quantitative resolution of the energy of formation, which enables analyses elucidating reaction energies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗