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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
NASA NTRS1987

Potential energy surfaces for atomic oxygen reactions: Formation of singlet and triplet biradicals as primary reaction products with unsaturated organic molecules

The experimental study of the interaction of atomic oxygen with organic polymer films under LEO conditions has been hampered by the inability to conduct detailed experiments in situ. As a result, studies of the mechanism of oxygen atom reactions have relied on laboratory O-atom sources that do not fully reproduce the orbital environment. For example, it is well established that only ground electronic state O atoms are present at LEO, yet most ground-based sources are known to produce singlet O atoms and molecules and ions in addition to O(3P). Engineers should not rely on such facilities unless it can be demonstrated either that these different O species are inert or that they react in the same fashion as ground state atoms. Ab initio quantum chemical calculations have been aimed at elucidating the biradical intermediates formed during the electrophilic addition of ground and excited-state O atoms to carbon-carbon double bonds in small olefins and aromatic molecules. These biradicals are critical intermediates in any possible insertion, addition and elimination reaction mechanisms. Through these calculations, we will be able to comment on the relative importance of these pathways for O(3P) and O(1D) reactions. The reactions of O atoms with ethylene and benzene are used to illustrate the important features of the mechanisms of atomic oxygen reaction with unsaturated organic compounds and polymeric materials.

Jaffe, Richard L.↗
DOE OSTI2024

Persistence of Spin Coherence in a Crystalline Environment

Here, we analyze quantum interference in the triplet-exciton pair generated by singlet exciton fission in a molecular crystal and introduce transport-induced dephasing (TID) as a key effect that can suppress the expected fluorescence quantum beats when the triplet-exciton wave function can localize on inequivalent sites. TID depends on the triplet-exciton hopping rate between inequivalent sites and on the energy shifts among the stationary states of the entangled triplet pair in different spatial configurations. The theoretical model is confirmed by experiments in rubrene single crystals, where triplet pairs remain entangled for more than 50 ns but quantum beats are suppressed by TID within a few nanoseconds when the magnetic field is misaligned by just a few degrees from specific symmetric directions. Our experiments deliver the zero-field parameters for the rubrene molecule in its orthorhombic lattice and information on triplet-exciton transport, in particular, the triplet-exciton hopping rate between inequivalent sites, which we evaluate to be of the order of 150 ps in rubrene.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Nonorthogonal Configuration Interaction for Singlet Fission: Beyond the Dimer

Non-orthogonal configuration interaction with fragment calculations are presented for a number of compounds that show singlet fission properties: (i) four perylene-diimide derivatives, (ii) crystalline pentacene and its (B,N)-substituted variant, and (iii) a regular and a distorted stack of three indolonaphthyridine molecules. The electronic couplings between the singlet excitonic states (S 1 ) and the singlet-coupled double triplet (T 1 T 1 ), the so-called singlet fission coupling, were computed from ensembles with two and three molecules, and except for some small deviations when charge transfer states were included, results are virtually the same. Ensembles of three molecules were used to study the mechanisms of triplet separation, double triplet diffusion, and singlet and triplet exciton diffusion. The calculations show that apart from the standard mechanism for the generation of two uncoupled triplet states (S 1 → T 1 T 1 → T 1 ...T 1 ), there are two other possible pathways: the direct generation from the singlet excitonic state (S 1 → T 1 ...T 1 ) and the process in which the excitonic state evolves in a superposition of T 1 T 1 and T 1 ...T 1 states. Furthermore, the electronic coupling for triplet diffusion is in general much smaller than for singlet diffusion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Increasing the Stability of Deep Blue Phosphor‐Sensitized OLEDs Using the Polariton‐Enhanced Purcell Effect

Abstract The stability of efficient, deep blue organic light‐emitting diodes (OLEDs) remains a major challenge in the field of organic electronics. Poor device stability originates from the high probability for destructive non‐radiative triplet exciton annihilation events. Phosphor‐sensitized fluorescence (PSF) is proposed to achieve an efficient, deep blue color by energy transfer from phosphors to fluorophores. Recently, the polariton‐enhanced Purcell (PEP) effect is introduced to decrease the triplet radiative lifetime and density, resulting in an increase in blue phosphorescent OLED lifetime. Here, the PEP effect is introduced to enhance the stability of the PSF‐OLEDs. It is shown that the PEP effect increases all radiative decay rates of the phosphors and fluorophores, leading to a reduction in the triplet annihilation events. Using a Pt‐complex phosphor sensitizer and a so‐called multi‐resonance fluorescent emitter in a PEP cavity, a 3.1‐fold lifetime increase is observed at a current density ofJ= 10 mA cm −2 , reduced EQE roll‐off and deep blue color with Commission Internationale de l'Eclairage coordinates of (0.13, 0.09). The PEP effect maximally extends PSF‐OLED lifetimes in devices with the highest triplet‐to‐singlet energy transfer rates. Moreover, this work suggests that the benefits of PEPs apply to all triplet‐based OLEDs.

Chemistry↗
NASA NTRS1995

Stellar oxygen abundances. 4: Systematic effects on oxygen abundances derived from the 6300 A (O I) and 7774 A O I lines

We consider potential systematic effects on oxygen abundances derived from the 6300 A (OI) line and the 7774 A OI triplet. Our solar intensity spectra of the 7774 A triplet confirm previous results which indicate a discrepancy between the observed equivalent widths of Altrock (1968) and the values predicted by Local Thermodynamic Equilibrium (LTE) and recent NLTE models. However, this disagreement (at low micron(s)) does not seem to affect the solar O abundance as derived from flux spectra. We derive O abundances for a selection of relatively metal-rich F and G dwarfs from both the 6300 A (OI) line and 7774 A OI triplet and detail the various uncertainties which enter into the analyses. Minimizing possible systematic effects to the extent possible, we find for T(sub eff) approximately less than 6200-6300 K no systematic difference between the 6300 and 7774 A abundances. For T(sub eff) approximately greater than 6200-6300 K, however 7774 A abundances are substantially larger than the 6300 A abundances. This agreement in O abundances from the two features at cooler T(sub eff) conflicts with that of others and we suggest that the discrepancy may be due to the different model atmospheres utilized. If recently proposed, hotter T(sub eff) values for metal-poor dwarfs are correct, then there appears to be no discrepancy between the 6300 A abundances of metal-poor giants are correct, then there appears to be no discrepancy between the 6300 A abundances of metal-poor giants or dwarfs and the 7774 A abundances for dwarfs. This would seem to rule out substantial LTE departures or atmospheric inhomogeneity effects skewing metal-poor O abundances from the 7774 A triplet (for cooler stars having low metallicity anyway). Given the repeated inability of authors to reproduce each others' O abundances from the 6300 A (OI) line and the uncertainties in the solar equivalent width, we question the usual assumption that the 6300 A (OI) line and the uncertainties in the solar equivalent width, we question the usual assumption that the 6300 A (OI) abundances are more reliable than those from the permitted triplet.

King, Jeremy R.↗
NASA NTRS2001

Low-Cost Gas Generator and Ignitor

A gas generator and ignitor assembly for powering a turbine of a turbopump assembly for a rocket engine comprises an injector and a combustion chamber. the injector having a body member including a fuel inlet and an oxidizer inlet spaced one from the other and communicating with respective radially spaced apart annular members in the body member. Three annuli communicate with the fuel inlet and two annuli communicate with the oxidizer inlet. the annuli which communicates with the oxidizer being positioned between pairs of the other annuli, The body member is enclosed by a plate having an array of bores arranged in two series with three radially spaced apart groups of circular rows in each series. The outer series has 28 groups of triplet bores while the inner series has 14 groups of triplet bores. The annuli which communicate with oxidizer feed bores of each series that are between the other bores of a triplet. the latter bores communicating with annuli that communicate with fuel. The inner and outer bores of the triplets of each series are inclined relatively to each other and to the third bore of the triplet so that fuel and oxidizer atomizes as it is sprayed into the inlet of the combustion chamber where the propellants are mixed. and burned. The burning of the propellants is effected by ignition of a plug of solid propellant fuel mounted to communicate with the interior of the combustion chamber.

Henry J Dennis, Jr↗
NASA NTRS2002

Near Infrared Emission of Highly Electronically Excited CO: A Sensitive Probe to Study the Interstellar Medium??

Among the various spectroscopic features of the second most abundant molecule in the space, CO, "the triplet - triplet transitions involving the lowest triplet state a(sup 3)II and the higher-lying a(sup 1)3 SIGMA (sup +), d(sup 3) (DELTA), e (sup 3) SIGMA (sup -) states spanning near-UV to mid-IR spectral range" have so far not been explored in astrophysical observations. The energies of these transitions are highly sensitive to the surroundings in which CO exists, i.e. gas-phase, polar or non-polar condensed phase. It is proposed here that these triplet-triplet emission/absorption bands can be used as a sensitive probe to investigate the local environments of CO, whether in the planetary atmosphere, stellar atmosphere or interstellar medium.

Gudipati, Murthy S.↗