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DOE OSTI2024

Capturing Coupled Structural and Electronic Motions During Excited-State Intramolecular Proton Transfer via Computational Multiedge Resonant Inelastic X-ray Scattering

Proton-transfer processes build the foundation of many chemical processes. In Excited State Intramolecular Proton Transfer (ESIPT) processes the proton transfer process is impulsively started through light. Here, in this study, we explore the changes in coupled atomic and electronic motions during and following ESIPT through computational time-resolved Resonant Inelastic X-ray Scattering (trRIXS). Excited-state Ab Initio Molecular Dynamics (AIMD) simulations combined with Time-Dependent Density Functional Theory (TDDFT) calculations were performed for 10-hydroxybenzo[h]quinoline to obtain trRIXS signatures. RIXS at both the nitrogen and oxygen K-edges were computed to resolve the dynamics electronic structure from both the proton donor and acceptor perspective. The results show how RIXS can reveal the local electronic structure, the coupling between different electronic states and how electronic structure and coupling change during the proton transfer process. Additionally, we observe a strong correlation between spectral changes and structural changes during ESIPT.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1996

Mechanism of unassisted ion transport across membrane bilayers

To establish how charged species move from water to the nonpolar membrane interior and to determine the energetic and structural effects accompanying this process, we performed molecular dynamics simulations of the transport of Na+ and Cl- across a lipid bilayer located between two water lamellae. The total length of molecular dynamics trajectories generated for each ion was 10 ns. Our simulations demonstrate that permeation of ions into the membrane is accompanied by the formation of deep, asymmetric thinning defects in the bilayer, whereby polar lipid head groups and water penetrate the nonpolar membrane interior. Once the ion crosses the midplane of the bilayer the deformation "switches sides"; the initial defect slowly relaxes, and a defect forms in the outgoing side of the bilayer. As a result, the ion remains well solvated during the process; the total number of oxygen atoms from water and lipid head groups in the first solvation shell remains constant. A similar membrane deformation is formed when the ion is instantaneously inserted into the interior of the bilayer. The formation of defects considerably lowers the free energy barrier to transfer of the ion across the bilayer and, consequently, increases the permeabilities of the membrane to ions, compared to the rigid, planar structure, by approximately 14 orders of magnitude. Our results have implications for drug delivery using liposomes and peptide insertion into membranes.

NASA Discipline Exobiology↗

NASA NTRS1983

Atmospheric and ionospheric effects of precipitated energetic O(+) ions

Results of earlier studies on the atmospheric and ionospheric effects of the precipitation of energetic (up to 0.4 ergs/sq cm per sec per sr) O(+) fluxes are summarized. It is concluded that the main effect is the transfer of the bulk of the incoming energy flux to the neutral atmosphere at F region altitudes in the form of heat, which in turn has a significant effect on global thermospheric winds and temperatures. The precipitation events produce a large backsplash of energetic neutral oxygen atoms. The flux of O2 capable of escaping from the earth is estimated to be comparable to that of hydrogen, and the portion of these O2 atoms that could be ionized is estimated to be ten times that of the incoming O(+) ions, raising the possibility that the events may be self-sustaining.

Torr, Marsha R.↗

DOE OSTI2026

Transformation of CeO 2 Nanoparticles into Atomically Dispersed Ce Cations Leads to Enhanced Reactivity for Automotive Emissions Control

Nanosized cerium oxide (CeO 2 ) has been extensively used as the oxygen storage component in automotive emission control systems. However, the possible influence of atomically dispersed Ce in these catalysts has not been recognized. Here, in this study, we demonstrate the controllable transformation of ceria nanoparticles into isolated cerium cations on γ-Al 2 O 3 via reductive atom trapping in 10% H 2 at 800 °C, achieving over half-monolayer coverage. Dispersed Ce 1 ions anchored by surface penta- and octa-coordinated Al sites exhibit outstanding thermal stability in air up to 500 °C, enabling further loading of active metals with well-defined catalyst structures. With this strategy, supported single-atom Rh 1 surrounded by dispersed Ce 1 is confirmed to exhibit much superior performance to Rh 1 on bare Al 2 O 3 or nanocrystalline CeO 2 in catalyzing NO reduction by CO, exhibiting a striking one-order-of-magnitude increase in activity. Dispersed Ce 1 exhibits greatly enhanced oxygen transfer capability compared to ceria nanoparticles and introduces a modified reaction mechanism that involves an adjacent Rh 1 –Ce 1 motif, resulting in a greatly decreased activation barrier (from 192 to 96 kJ/mol). The reactivity enhancements are also seen with Ce 1 -promoted Pt nanoparticles for oxidation of CO and hydrocarbons.

Jiang, Dong [Washington State Univ., Pullman, WA (↗

NASA NTRS1984

Hypervelocity supersonic nozzle beam source of atomic oxygen

A hypervelocity source of atomic oxygen was developed. Dissociation of molecular oxygen is accomplished by injection into a flow of helium and/or argon which has been heated in a commercial plasma torch. Atomic velocities of up to 4 kms(-1) were produced; recent improvements offer the possibility of even higher velocities. This source was utilized in studies of translational-to-vibrational energy transfer in carbon dioxide and in an investigation of the shuttle glow effect.

Freedman, A.↗

DOE OSTI2026

Surface-Initiated Atom Transfer Radical Polymerization Using Hydrogel Reactors

Atom transfer radical polymerization (ATRP) is a controlled radical polymerization method that enables the synthesis of tailored polymeric materials with low dispersity, highlighting its immense potential for green fabrication of advanced materials. However, its broader implementation is limited by challenges in product isolation, maintaining catalyst activity, and mitigating atmospheric sensitivity arising from oxygen-sensitive metal catalysts. Here, gelatin hydrogels (GHs) are introduced as a soft “reactor” matrix for interfacial ATRP, operating with minimal metal-catalyst loading while exhibiting possibly an organoreductive behavior. This strategy leverages activator regeneration via electron transfer through a ligand–metal charge-transfer (LMCT) mechanism to reduce oxidized metal catalysts within the GH network. Polymerization is evaluated by growing polymer brushes at an active interface formed between GHs swollen in monomer solution and an initiating surface, and sequential growth experiments confirmed that GH-mediated ATRP preserves living character. Under UV illumination, LMCT is activated, producing polymers both at the desired interface and within the GH bulk. UV–Vis spectroscopy revealed active reduction of Cu(II) to Cu(I) along with concentration-dependent complex formation, indicating dynamic coordination chemistry within the hydrogel. The redox-active arginine- and glutamic acid-rich gelatin backbone coordinates and reduces the metal center, enabling ATRP at ppm-level catalyst concentrations. While polymerization proceeds in GH-Cu(II) reactors, adding external mobile ligands to the GH results in longer polymer brushes. Here, the results reported here are exploratory. More experiments are needed to characterize polymer brush growth in GHs and compare it to conventional surface-initiated polymerization in solution.

Absorption↗

NASA NTRS1995

Evaluation of adhesive materials used on the Long Duration Exposure Facility

The adhesive and adhesive-like materials flown on LDEF included epoxies and silicones (including lap shear specimens), conformal coatings, potting compounds, and several tapes and transfer films. With the exception of the lap shear specimens, these materials were used in the fabrication and assembly of the experiments such as bonding thermal control surfaces to other hardware and holding individual specimens in place, similar to applications on other spacecraft. Typically, the adhesives were not exposed to solar radiation or atomic oxygen. Only one adhesive system was used in a structural application. This report documents all results of the Materials and Systems SIG investigation into the effect of long term low Earth orbit (LEO) exposure of these materials. Results of this investigation show that if the material was shielded from exposure to LDEF's external environment, the 69 month exposure to LEO had, in most cases, minimal effect on the material.

Dursch, H. W.↗

NASA NTRS2009

X-ray Reflected Spectra from Accretion Disk Models. I. Constant Density Atmospheres

We present new models for illuminated accretion disks, their structure and reprocessed emission. We consider the effects of incident X-rays on the surface of an accretion disk by solving simultaneously the equations of radiative transfer, energy balance and ionization equilibrium over a large range of column densities. We assume plane-parallel geometry and azimuthal symmetry, such that each calculation corresponds to a ring at a given distance from the central object. Our models include recent and complete atomic data for K-shell of the iron and oxygen isonuclear sequences. We examine the effect on the spectrum of fluorescent Ka line emission and absorption in the emitted spectrum. We also explore the dependence of the spectrum on the strength of the incident X-rays and other input parameters, and discuss the importance of Comptonization on the emitted spectrum.

Garcia, Javier↗

NASA NTRS1991

Biospheric-atmospheric coupling on the early Earth

Theoretical calculations performed with a one-dimensional photochemical model have been performed to assess the biospheric-atmospheric transfer of gases. Ozone reached levels to shield the Earth from biologically lethal solar ultraviolet radiation (220-300 nm) when atmospheric oxygen reached about 1/10 of its present atmospheric level. In the present atmosphere, about 90 percent of atmospheric nitrous oxide is destroyed via solar photolysis in the stratosphere with about 10 percent destroyed via reaction with excited oxygen atoms. The reaction between nitrous oxide and excited oxygen atoms leads to the production of nitric oxide in the stratosphere, which is responsible for about 70 percent of the global destruction of oxygen in the stratosphere. In the oxygen/ozone deficient atmosphere, solar photolysis destroyed about 100 percent of the atmospheric nitrous oxide, relegating the production of nitric oxide via reaction with excited oxygen to zero. Our laboratory and field measurements indicate that atmospheric oxygen promotes the biogenic production of N2O and NO via denitrification and the biogenic production of methane by methanogenesis.

Levine, J. S.↗

NASA NTRS1976

OGO-4 observations of the ultraviolet auroral spectrum

Auroral ultraviolet spectra in the range from 1200 to 3200 A have been obtained by the spectrometer on board the OGO-4 satellite. Emissions of N2, H, O, and N are readily identified. Atomic and molecular intensities are deduced from the comparison with a synthetic spectrum and compare reasonably well with some previous measurements and calculations. A feature at 2150 A is assigned to the (1-0) NO gamma band. Taking into consideration the various excitation mechanisms of NO(A2 Sigma), it is proposed that energy transfer from N2 metastable molecules to oxygen accounts for the excitation of the NO gamma bands. In particular, it is suggested that the resonant reaction between O2 and highly metastable N2 molecules may be a major source of NO(A2 Sigma).

Gerard, J.-C.↗

NASA NTRS1994

First measurement of helium on Mars: Implications for the problem of radiogenic gases on the terrestrial planets

108 +/- 11 photons of the martian He 584-A airglow detected by the Extreme Ultraviolet Explorer (EUVE) satellite during a 2-day exposure (January 22-23, 1993) correspond to the effective disk average intensity of 43 +/- 10 Rayleigh (Ra). Radiative transfer calculations, using a model atmosphere appropriate to the conditions of the observation and having an exospheric temperature of 210 +/- 20 K, result in a He mixing ratio of 1.1 +/- 0.4 ppm in the lower atmosphere. Nonthermal escape of helium is due to electron impact ionization and pickup of He(+) by the solar wind, to collisions with hot oxygen atoms, and to charge exchange with molecular species with corresponding column loss rates of 1.4 x 10(exp 5), 3 x 10(exp 4), and 7 x 10(exp 3)/sq cm/s, respectively. The lifetime of helium on Mars is 5 x 10(exp 4) years. the He outgassing rate, coupled with the Ar-40 atmospheric abundance and with the K:U:Th ratio measured in the surface rocks, is used as input to a single two-reservoir degassing model which is applied to Mars and then to Venus. A similar model with known abundances if K, U, and Th is applied to Earth. The models for Earth and Mars presume loss of all argon accumulated in the atmospheres during the first billion years by large-scale meteorite and planetesimal impacts. The models show that the degassing coefficients for all three planets may be approximated by function delta = delta(sub 0) x (t(sub 0)/t)(exp 1/2) with delta(sub 0) = 0.1, 0.04, and 0.0125 Byr for Earth, Venus, and Mars, respectively. After a R(exp 2) correction this means that outgassing processes on Venus and Mars are weaker than on Earth by factors of 3 and 30, respectively. Mass ratios of U and Th are almost the same for all three planets, while potassiumis depleted by a factor of 2 in Venus and Mars. Mass ratio of helium and argon are close to 5 x 10(exp -9) and 2 x 10(exp -8) g/g in the interiors of all three planets. The implications of these results are discussed.

Krasnopolsky, V. A.↗

NASA NTRS1994

First measurement of helium on Mars: Implications for the problem of radiogenic gases on the terrestrial planets

The 108 photons of the Martian He 584 A airglow detected by the Extreme Ultraviolet Explorer satellite during a two-day exposure (22-23 Jan. 1993) correspond to the effective disk average intensity of 43 (+/-) 10 Rayleigh. Radiative transfer calculations, using a model atmosphere appropriate to the conditions of the observation and having an exospheric temperature of 210 (+/-) 20 K, result in an He mixing ratio of 1.1 (+/-) 0.4 ppm in the lower atmosphere. Nonthermal escape of helium is due to the following: electron impact ionization and pickup of He(+) by the solar wind; collisions with hot oxygen atoms; and charge exchange with molecular species with corresponding column loss rates of 1.4 x 10(exp 5), 3 x 10(exp 4), and 7 x 10(exp 3) cm(exp -2)s(exp -1), respectively. The lifetime of helium on Mars is 5 x 10(exp 4) yr. The He outgassing rate, coupled with the Ar-40 atmospheric abundance and with the K:U:Th ratio measured in the surface rocks, is used as input to a simple two-reservoir degassing model which presumes the loss of all argon accumulated in the atmosphere during the first Byr by large-scale impacts. The model results in total planet mass ratios of 10(exp -5) g/g for K, 2.3 x 10(exp -9) g/g for U, 8.5 x 10(exp -9) g/g for Th, 4 x 10(exp -10) g/g for He, and 1.5 x 10(exp -9) g/g for Ar-40. The predicted radiogenic heat flux is 2 erg cm(exp -2)s(exp -1). Similar modeling for Venus results in total plant mass ratios of 4.7 x 10(exp -5) g/g for K, 6.7 x 10(exp -9) g/g for U, 2.2 x 10(exp -8) g/g for Th, 1.3 x 10(exp -9) for He, 6.7 x 10(exp -9) g/g for Ar-40, and a radiogenic heat flux of 15 erg cm(exp -2)s(exp -1). The implications of these results are discussed. The modeling shows that the radioactive elements were not distributed uniformly in the protoplanetary nebula, and their relative abundances differ very much in the terrestrial planets.

Bowyer, S.↗

DOE OSTI2025

First-Principles Simulations Correlating X-ray Absorption Spectroscopy Features to Point Defects in h -BN

Hexagonal boron nitride (h-BN) is a promising material for a range of emerging applications in electronics, quantum information technology, and energy storage. Soft X-ray absorption spectroscopy (XAS) is powerful to reveal atomic details of BN, especially in the presence of defects. However, correlating XAS spectral features with specific defect types remains elusive. In this Letter, we report B K-edge XAS measurements of sputter-deposited turbostratic h-BN films and use a combination of first-principles spectroscopic simulations and analysis of detailed electronic structure and local charge transfer characteristics to elucidate their unique spectroscopic features. Our results show that the two main defect-related peaks, between the main π* resonances of h-BN and B2O3, as typically observed in BN films deposited by energetic condensation or bombarded with energetic ions, are associated with electronic states of H-passivated B atoms bonded to one and two oxygen impurity atoms, respectively. These conclusions hold significant implications for applications relying on defect-mediated properties of h-BN.

chemical structure↗

NASA NTRS2022

Cryogenic Thermal Coatings Final Report

The goals of this project were to produce yttrium oxide- (Y2O3) based tiles and a spray-on coating with minimal solar absorption, to perform exposure testing on these coatings (both rigid and sprayon), and to work towards a manufacturing process whereby these coatings could be made available to the space community. The Key Performance Parameters (threshold values) were to achieve 1% solar absorption for the tiles as measured in a deep space simulator, and 6% solar absorption for the spray-on coating as measured using a reflectance spectrometer. The values achieved were 1.2% (GRC Deep space simulator) and 4% (KSC spectrometer using Spectralon as a reference) for the tiles and spray-on coating, respectively. Exposure testing consisted of measuring tile and spray-on coating degradation due to atomic oxygen, ultraviolet radiation, and electrostatic fields. Atomic oxygen caused some degradation, while ultraviolet exposure caused a significant increase in absorption. However, in-space samples exposed to solar ultraviolet did not show this significant increase. This discrepancy is addressed in this report. As a result of this work, Y2O3 tiles have been manufactured in the Kennedy Space Center (KSC) Applied Chemistry Laboratory (ACL), and the process has been transferred to the Thermal Protection System Facility (TPSF) at KSC. The TPSF manufactures coatings for the space community and is an ideal route by which future users could access Y2O3-based coatings. The spray-on coating has been developed such that it can be applied to a wide range of substrates, substantially lowering absorbed solar power as compared to currently available coatings.

Thermal Control Coatings↗

NASA NTRS1972

The stable auroral red arc of October 31 - November 1, 1968 and its interaction with the neutral atmosphere

Satellite observations of electron temperature and the topside electron density structure are used to calculate the red arc according to the thermal conduction model. In this model, energy from the magnetosphere flows in the electron gas along geomagnetic field lines into the ionosphere. This energy heats the ambient F-region electrons sufficiently to excite the oxygen atoms to the O I(1D) level by collisional impact giving rise to the 6300 A emission characteristic of the arc. For the 31 October/1 November 1968 red arc, the calculated emission rate, geographical position, and horizontal extent of the red arc are in agreement with the photometric data obtained by airglow observatories. Almost all of the energy conducted into the red arc is ultimately transferred to the neutral gas through elastic and inelastic collisions. This energy drives a large thermal cell and the circulation extends the influence of the arc thousands of kilometers beyond the region of direct heat input. The calculated neutral gas temperature response to electron heating within the arc is small.

Roble, R. G.↗

NASA NTRSDate not supplied

A Machine Learning Framework for Error Compensation in Radiative Transfer Calculations

Radiative heat transfer influences the amount of heat flux transferred to the surface of the hypersonic vehicle, which is essential to evaluate the performance of thermal protection systems. The radiative heat flux is found to be computationally prohibitive while accounting for the variation in spatial, angular, and spectral domains. A new methodology has been recently developed to alleviate the cost of computation in the spectral domain by constructing flow-agnostic reduced-order models (ROMs). The developed spectral ROM databases provide grouping strategies that account for non-equilibrium absorption and emission as well as interaction between disparate species due to spectral overlap in associated radiative processes. However, the developed ROMs need to be optimized for a specific combination of interacting gas species and would need to re-calibrated in case individual species are added/omitted. In this work, we use various machine learning (ML) techniques to approximate the radiative intensities determined by a ROM optimized for a specific gas mixture. The ML model relies on the ROM databases developed for a single species which ignores any spectral overlap. Thus, radiation evaluation starts with a simple summation of radiative intensities predicted using these non-calibrated ROMs for the contributing species. The ML framework then provides a correction to account for the interplay in the frequency, i.e., emission of photons by one species and absorption by another, and yields mixture-specific radiation fields. Once trained on the individual ROM databases, the ML framework offers instantaneous corrections that serves as a time/cost effective alternative to the optimization of ROMs for a specific gas mixture. The ML framework is trained on both the high fidelity and ROM evaluated line of sight (LOS) data from Orion, Stardust, and FIRE II cases to obtain a general purpose correction model for earth re-entry scenarios when radiation contributions from both atomic nitrogen and atomic oxygen are considered. A geometric length scale parameter is used in the training process to account for errors introduced in the ROM databases as a consequence of high optical thickness. The efficacy of the ML framework is underscored through extensive analysis of train and test errors with respect to all the re-entry scenarios. The applicability of such an ML framework was further corroborated by embedding it in a state-of-the-art US3D - NERO system for determining the radiative heat flux transferred to the hypersonic vehicle surface.

Radiation↗

NASA NTRS1974

The atomic nature of polymer-metal interactions in adhesion, friction and wear

The adhesion, friction, and wear behavior of the solid polymers PTFE and polyimide in contact with various metals were studied using field ion microscopy, Auger emission spectroscopy, and scanning electron microscopy. Results indicate that the polymers will transfer to a clean tungsten surface on simple tough contact, forming a chemical bond. With PTFE, it is hypothesized that the bonding is of the carbon to the metal surface, while with the polyimide, both oxygen and carbon bonding to the tungsten surface are possible. In sliding contact, the friction process itself can initiate polymer film formation. The formation of such films has been suggested as a form of extreme pressure lubrication.

Buckley, D. H.↗

NASA NTRS2005

Design Concept for a Reusable/Propellantless MXER Tether Space Transportation System

The Momentum Exchange/Electrodynamic Reboost (MXER) tether facility is a transformational concept that significantly reduces the fuel requirements (and associated costs) in transferring payloads above low earth orbit (LEO). Facility reboost is accomplished without propellant by driving current against a voltage created by a conducting tether's interaction with the Earth's magnetic field (electrodynamic reboost). This system can be used for transferring a variety of payloads (scientific, cargo, and human space vehicles) to multiple destinations including geosynchronous transfer orbit, the Moon or Mars. MXER technology advancement requires development in two key areas: survivable, high tensile strength non-conducting tethers and reliable, lightweight payload catch/release mechanisms. Fundamental requirements associated with the MXER non-conducting strength tether and catch mechanism designs will be presented. Key requirements for the tether design include high specific-strength (tensile strength/material density), material survivability to the space environment (atomic oxygen and ultraviolet radiation), and structural survivability to micrometeoroid/orbital debris (MM/OD) impacts. The driving mechanism key,gequirements include low mass-to-capture-volume ratio, positional and velocity error tolerance, and operational reliability. Preliminary tether and catch mechanism design criteria are presented, which have been used as guidelines to "screen" and down-select initial concepts. Candidate tether materials and protective coatings are summarized along with their performance in simulated space environments (e.g., oxygen plasma, thermal cycling). A candidate catch mechanism design concept is presented along with examples of demonstration hardware.

McCandless, B., II↗