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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Revealing the Influence of Binding Motifs on Electron Transfer and Recombination Kinetics for CdSe Quantum Dots Functionalized with a Modified Viologen

Anchoring of molecules to the surfaces of semiconductor nanocrystals (NCs) presents an opportunity to leverage the precise synthetic tunability of molecular function and the remarkable light harvesting properties of NCs to drive photochemical reactions. However, charge transfer between the two species depends not only on the energy level alignments but also on the details of their binding interactions, which are difficult to probe. Here, in this work, we characterize the binding between CdSe quantum dots (QDs) and a new phosphonated derivative of the electron acceptor methyl viologen, designed to attach to the QD surface via the phosphonate group. We use isothermal titration calorimetry to probe the thermodynamics of the QD–molecule interaction and use the parameters determined therein to analyze transient absorption spectroscopy measurements of forward and back electron transfer from QDs to the viologen. We find that the ligand-like phosphonate binding leads to an electron-transfer rate constant that is 3 orders of magnitude smaller than that for the face-on binding of the bipyridine ring of methyl viologen. Back electron transfer is also significantly slower in the derivative. Interestingly, a minor fraction of the phosphonated derivative also binds in the face-on configuration, with similar forward and back electron transfer kinetics as methyl viologen. Numerical simulations show that the ligand-like binding will lead to significantly improved quantum yields of photocatalysis over a wide range of reaction rates. By independently characterizing binding thermodynamics and charge transfer kinetics, this work reveals how the complexities underlying electron transfer at the NC–molecule interface determine photocatalytic outcomes. This work also represents a step toward controlling forward and back electron transfer kinetics via rational molecular design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2000

Recent Theoretical Studies On Excitation and Recombination

New advances in the theoretical treatment of atomic processes in plasmas are described. These enable not only an integrated, unified, and self-consistent treatment of important radiative and collisional processes, but also large-scale computation of atomic data with high accuracy. An extension of the R-matrix work, from excitation and photoionization to electron-ion recombination, includes a unified method that subsumes both the radiative and the di-electronic recombination processes in an ab initio manner. The extensive collisional calculations for iron and iron-peak elements under the Iron Project are also discussed.

Pradhan, Anil K.↗
DOE OSTI2025

Balmer emission measurements in JET-ILW hydrogen, deuterium, tritium and deuterium-tritium low-confinement mode plasmas

Measurements of Balmer-alpha (B-α) and Balmer-gamma (B-γ), where B = H, D, or T isotopes of hydrogen, emission across the low-field side (LFS) divertor in JET ITER-like Wall (ILW), low-confinement mode (L-mode) plasma indicate that the divertor plasma was more strongly detached in deuterium, tritium and deuterium–tritium than in hydrogen plasmas. These measurements are consistent with the lower degree of detachment in hydrogen versus tritium plasmas inferred from Langmuir probes (Groth et al., 2023). The ratio of B-γ to B-α is a suitable indicator of high density/low temperature conditions because B-α emission is dominated by electron impact excitation with a small electron–ion recombination component regardless of electron temperature and density (for conditions in tokamak plasmas) whilst for B-γ the recombination component increases and the excitation component decreases as the electron temperature decreases and the electron density increases. Within the uncertainty of the measurements, the electron density at the low-field side separatrix and the power crossing the separatrix are similar to permit these comparisons. The B-©/B-α ratio is well correlated with the onset of detachment as measured by Langmuir probes (McCracken et al., 1998; Groth et al., 2023). The ratios of B-γ and B-α varied between 0.005 and 0.035 for low-recycling, high-recycling and partially detached conditions, and were 60–70 % higher in partially detached hydrogen than in tritium plasmas. In contrast, the difference between deuterium, tritium and 40–60 % deuterium–tritium is within 10 % and thus within the uncertainties of the measurements. Profiles of the B-α and B-γ emission was measured with two filtered CCDs connected to the visible lost light leg of JET’s mirror link spectroscopy system (Meigs et al., 2010; Lomanowski et al., 2014). Spatially (radial) narrower B-α profiles were measured with increasing isotope mass, while similarly broadened B-γ profiles were measured.

Balmer↗
NASA NTRS1973

Incompatibility of solar EUV fluxes and incoherent scatter measurements at Arecibo.

Photoionization rates have been calculated from recent solar EUV flux measurements and are compared with the electron-ion recombination rates estimated from electron density profiles and current reaction rates. These photoionization rates also provided the first step in calculating the photoelectron heating rates of the ambient electrons, which are compared with the cooling rates deduced from ion and electron temperature measurements at Arecibo. The effects of changes in the assumed neutral models, the rate coefficients, and the temperature measurements are discussed. Comparisons of the profiles of energy input and loss with similar profiles of ion production and recombination suggest that the solar EUV fluxes have been underestimated. These comparisons also imply lower molecular neutral densities in winter than in summer.

Swartz, W. E.↗
NASA NTRS1991

Recombination of N4(+) ions with electrons

Using a modified high-pressure-afterglow/mass spectrometer apparatus similar to that described by Lee and Johnsen (1989), spectroscopic observations of afterglow helium plasmas, with N2 as a minor additive, were carried out in order to verify the mechanism suggested by Bates (1991) for dissociative recombination of electrons with N4(+) ions. It was found that dissociative recombination of electrons with N4(+) ions results in the formation of N2 molecules in the C 3Pi(u) (v = 0,1) state, with the recombination rate coefficient of (2.6 +/- 0.3) x 10 exp -6 cu cm/sec at 300 K.

Cao, Y. S.↗
NASA NTRS1988

The excitation of the O(1S) state by the dissociative recombination of O2(+) ions - Electron temperature dependence

The rate coefficient for the excitation of the O(1S) state due to the dissociative recombination of O2(+) (v of not greater than 3) ions has been determined as a function of the electron temperature from 300-3500 K. In agreement with the work of Guberman (1987), the results suggest that the absolute magnitude of alpha(1S) is nearly the same for a wide variety of O2(+) vibrational distributions over the electron temperature range normally encountered in the nocturnal F-region. It is noted that previous studies which modeled 5577-A airglow data using a fixed value for f(1S) may be misleading.

Zipf, Edward C.↗
DOE OSTI2025

Carrier Localization and Spontaneous Formation of Two-Dimensional Polarization Domain in Halide Perovskites

Halide perovskites are known for their rich phase diagram and superior performance in diverse optoelectronics applications. The latter property is often attributed to the long electron-hole recombination time, whose underlying physical mechanism has been a long-standing controversy. In this Letter, we investigate the transport and localization properties of electron and hole carriers in a prototypical halide perovskite (CsPbBr 3 ), through ab initio tight-binding nonadiabatic dynamics approach for large-scale (tens of nm size) supercell calculations, to simulate electron and ion dynamics on the same footing. Here, we found distinct structural, lattice polarization, and electron-phonon coupling properties at low (below 100 K) and high temperatures, consistent with experimental observations. In particular, at low temperature we find spontaneous formation of polar grain boundaries in the nonpolar bulk systems, which result in two-dimensional polarization patterns that serve to localize and separate electrons and holes. We reveal phonon-assisted variable-range hopping mostly responsible for low-temperature transport, and their characteristic frequency correlates with temperature-dependent phonon power spectrum and energy oscillation frequency in nonadiabatic dynamics. We answer the critical questions of long electron-hole recombination lifetime at low temperature and offer the correlation among polarization domains, electron-phonon couplings, and photocarrier dynamics.

Carrier generation & recombination↗
DOE OSTI2020

The Bright Side and Dark Side of Hybrid Organic–Inorganic Perovskites

The previously developed bistable amphoteric native defect (BAND) model is used for a comprehensive explanation of the unique photophysical properties and for understanding the remarkable performance of perovskites as photovoltaic materials. It is shown that the amphoteric defects in the donor (acceptor) configuration capture a fraction of photoexcited electrons (holes) dividing them into two groups: higher-energy bright and lower-energy dark electrons (holes). The spatial separation of the dark electrons and dark holes and the k-space separation of the bright and dark charge carriers reduce electron-hole recombination rates, emulating the properties of an ideal photovoltaic material with a balanced, spatially separated transport of electrons and holes. The BAND model also offers a straightforward explanation for the exceptional insensitivity of the photovoltaic performance of polycrystalline perovskite films to structural and optical inhomogeneities. The blue-shifted radiative recombination of bright electrons and holes results in a large anti-Stokes effect that provides a quantitative explanation for the spectral dependence of the laser cooling effect measured in perovskite platelets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2017

Experimental and Numerical Investigation of Air Radiation in Superorbital Expanding Flow

To investigate air radiation in expanding flows and provide experimental data for validating associated computational models, experiments were conducted in the X2 expansion tunnel facility at the Centre for Hypersonics of the University of Queensland. A 54deg turning angle wedge model was employed to generate steady expanding flows with in flow total enthalpies of 50.7, 63.4 and 75.4 MJ/kg. VUV spectra from 118 to 180 nm were acquired across the wedge at three equispaced distances away from the top of the model, as well as through its top surface. High speed filtered images were also obtained by coupling a Shimadzu 1 MHz high speed camera to a bandpass filter to obtain calibrated images of the 777 nm oxygen triplet. Both the across-wedge VUV spectra and filtered images of the 777 nm atomic oxygen were compared with NEQAIR simulations, which were performed using flow field data from two-dimensional CFD simulations with two-temperature 11-species air chemistry utilising the in-house Navier-Stokes flow solver Eilmer3. Data extracted from consecutive frames of the filtered high speed images confirmed up to 8 s of available test time for the flow conditions tested. For the strongly radiating 149 and 174 nm atomic nitrogen lines, large disagreement between experimental data and NEQAIR predictions can be observed from the start of the expansion fan where the electron-ion recombination process commences. The spatial extent, or spans of the radiance profiles of the 149 and 174 nm N lines are significantly underpredicted by NEQAIR, and are very close to those of N, N+ and electron number density profiles, which follow that of flow density. The electron-ion recombination process is proposed as the main reason for these discrepancies. The comparisons between NEQAIR simulations and filtered images of the 777 nm oxygen triplet show good agreement in the post-shock compression region and the start of the expansion fan for the 63.4 MJ/kg condition, but with up to a factor of three overprediction by NEQAIR further downstream, which is attributed to electron-impact excitation. Similar trends are found with the 75.4 MJ/kg condition, with reduced level of agreement in the compression region, which can be due to uncertainties in inflow condition.

expansion tube↗
NASA NTRS2017

Experimental and Numerical Investigation of Air Radiation in Superorbital Expanding Flow

To investigate air radiation in expanding flows and provide experimental data for validating associated computational models, experiments were conducted in the X2 expansion tunnel facility at the Centre for Hypersonics of the University of Queensland. A 54 turning angle wedge model was employed to generate steady expanding flows with in flow total enthalpies of 50.7, 63.4 and 75.4 MJkg. VUV spectra from 118 to 180 nm were acquired across the wedge at three equispaced distances away from the top of the model, as well as through its top surface. High speed filtered images were also obtained by coupling a Shimadzu 1 MHz high speed camera to a bandpass filter to obtain calibrated images of the 777 nm oxygen triplet. Both the across-wedge VUV spectra and filtered images of the 777 nm atomic oxygen were compared with NEQAIR simulations, which were performed using flow field data from two-dimensional CFD simulations with two-temperature 11-species air chemistry utilizing the in-house Navier-Stokes flow solver Eilmer3. Data extracted from consecutive frames of the filtered high speed images confirmed up to 8 s of available test time for the flow conditions tested. For the strongly radiating 149 and 174 nm atomic nitrogen lines, large disagreement between experimental data and NEQAIR predictions can be observed from the start of the expansion fan where the electron-ion recombination process commences. The spatial extent, or spans of the radiance profiles of the 149 and 174 nm N lines are significantly under predicted by NEQAIR, and are very close to those of N, N+ and electron number density profiles, which follow that of flow density. The electron-ion recombination process is proposed as the main reason for these discrepancies. The comparisons between NEQAIR simulations and filtered images of the 777 nm oxygen triplet show good agreement in the post-shock compression region and the start of the expansion fan for the 63.4 MJkg condition, but with up to a factor of three over prediction by NEQAIR further downstream, which is attributed to electron-impact excitation. Similar trends are found with the 75.4 MJkg condition, with reduced level of agreement in the compression region, which can be due to uncertainties in inflow condition.

Earth entry↗
DOE OSTI2025

Measurements and models of enhanced recombination following inner-shell vacancies in liquid xenon

Electron-capture decays of 125 Xe and 127 Xe , and double-electron-capture decays of 124 Xe , are backgrounds in searches for weakly interacting massive particles (WIMPs) conducted by dual-phase xenon time projection chambers such as LUX-ZEPLIN (LZ). These decays produce signals with more light and less charge than equivalent-energy 𝛽 decays and correspondingly overlap more with WIMP signals. We measure three electron-capture charge yields in LZ: the 1.1 keV M-shell, 5.2 keV L-shell, and 33.2 keV K-shell at drift fields of 193 and 96.5 V/cm. The LL double-electron-capture decay of 124 Xe exhibits even more pronounced shifts in charge and light. We provide a first model of double-electron-capture charge yields using the link between ionization density and electron-ion recombination, and identify a need for more accurate calculations. Finally, we discuss the implications of the reduced charge yield of these decays and other interactions creating inner-shell vacancies for future dark matter searches.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1985

A simple model of electron beam initiated dielectric breakdown

A steady state model that describes the internal charge distribution of a planar dielectric sample exposed to a uniform electron beam was developed. The model includes the effects of charge deposition and ionization of the beam, separate trap-modulated mobilities for electrons and holes, electron-hole recombination, and pair production by drifting thermal electrons. If the incident beam current is greater than a certain critical value (which depends on sample thickness as well as other sample properties), the steady state solution is non-physical.

Beers, B. L.↗