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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

AIMD‐Based Protocols for Modeling Exciplex Fluorescence Spectra and Inter‐System Crossing in Photocatalytic Chromophores

ABSTRACT This study introduces a computational protocol for modeling the emission spectra of exciplexes using excited‐state ab initio molecular dynamics (AIMD) simulations. The protocol is applied to a model exciplex formed by oligo‐p‐phenylenes (OPPs) and triethylamine (TEA), which is of interest in the context of photocatalytic reduction of . AIMD facilitates efficient sampling of the conformational space of OPP3 and OPP4 exciplexes with TEA, offering a dynamic alternative to previously employed static methods. The AIMD‐based protocol successfully reproduces experimental emission spectra for OPP‐TEA exciplexes, agreeing with previous computational and experimental findings. The results show that AIMD simulations provide an efficient means of sampling the conformational space of these exciplexes, requiring less user input and, in some instances, fewer computational resources than multiple excited‐state optimizations initiated from user‐specified initial structures. The study also evaluates the yield of intersystem crossing (ISC) using AIMD and Landau‐Zener probability. The results suggest that ISC is a minor decay channel for OPP3 and OPP4. This work provides new insights into the structural flexibility and emission characteristics of OPP‐TEA photoredox catalyst systems, potentially contributing to improved design strategies for organic chromophores in reduction applications.

Giudetti, Goran [Department of Chemistry Universit↗
DOE OSTI2020

Search for TiO and Optical Nightside Emission from the Exoplanet WASP-33b

With a temperature akin to an M dwarf, WASP-33b is among the hottest Jupiters known, making it an ideal target for high-resolution optical spectroscopy. By analyzing both transmission and emission spectra, we aim to substantiate previous reports of atmospheric TiO and a thermal inversion within the planet’s atmosphere. We observed two transits and six arcs of the phase curve with the Echelle SpectroPolarimetric Device for the Observation of Stars (ESPaDOnS) on the Canada–France–Hawaii Telescope and High Resolution Echelle Spectrometer (HIRES) on the Keck telescope, which provide high spectral resolution and ample wavelength coverage. We employ the Doppler cross-correlation technique to search for the molecular signatures of TiO and H{sub 2}O in these spectra, using models based on the TiO line list of Plez. Though we cannot exclude line-list-dependent effects, our data do not corroborate previous indications of a thermal inversion. Instead we place a 3σ upper limit of 10{sup −9} on the volume mixing ratio of TiO for the T–P profile we consider. While we are unable to constrain the volume mixing ratio of water, our strongest constraint on TiO comes from dayside emission spectra. This apparent absence of a stratosphere sits in stark contrast to previous observations of WASP-33b as well as theoretical predictions for the atmospheres of highly irradiated planets. The discrepancy could be due to variances between line lists, and we stress that detection limits are only as good as the line list employed, and are only valid for the specific T–P profile considered due to the strong degeneracy between lapse rate (dT/dlogP) and molecular abundance.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1993

Comparative study of INPIStron and spark gap

An inverse pinch plasma switch, INPIStron, was studied in comparison to a conventional spark gap. The INPIStron is under development for high power switching applications. The INPIStron has an inverse pinch dynamics, opposed to Z-pinch dynamics in the spark gap. The electrical, plasma dynamics and radiative properties of the closing plasmas have been studied. Recently the high-voltage pulse transfer capabilities or both the INPIStron and the spark gap were also compared. The INPIStron with a low impedance Z = 9 ohms transfers 87 percent of an input pulse with a halfwidth of 2 mu s. For the same input pulse the spark gap of Z = 100 ohms transfers 68 percent. Fast framing and streak photography, taken with an TRW image converter camera, was used to observe the discharge uniformity and closing plasma speed in both switches. In order to assess the effects of closing plasmas on erosion of electrode material, emission spectra of two switches were studied with a spectrometer-optical multi channel analyzer (OMA) system. The typical emission spectra of the closing plasmas in the INPIStron and the spark gap showed that there were comparatively weak carbon line emission in 658.7 nm and copper (electrode material) line emissions in the INPIStron, indicating low erosion of materials in the INPIStron.

Han, Kwang S.↗
DOE OSTI2022

Changes in polarization dictate necessary approximations for modeling electronic deexcitation intensity: Application to x-ray emission

Accurate simulation of electronic excitations and deexcitations are critical for complementing complex spectroscopic experiments and can provide validation to theoretical approaches. Here, using a generalized framework, we contrast the accuracy and validity of orbital-constrained and linear-response approaches that build upon Kohn-Sham density functional theory (DFT) to simulate emission spectra of electronic origin and propose an efficient approximation, named many-body x-ray emission spectroscopy or MBXES, for simulating such processes. We show analytically as well as with computed examples that for electronic (de)excitation leading to an appreciable change in polarization (i.e., density rearrangement), the adiabatic approximation in a response-based formalism will be inadequate for the calculation of oscillator strength. Thus, such a change (e.g., in the net electrostatic dipole moment of a finite system) can be used as a metric for evaluating the applicability of the adiabatic response-based approach and can be particularly valuable in x-ray emission spectroscopy. On the other hand, MBXES, the flexible method introduced in this paper, can compute oscillator strengths accurately at a much lower computational expense on the basis of two DFT-based self-consistent field calculations. Using illustrative examples of emission spectra, the efficacy of the MBXES method is demonstrated by comparison with its parent theory, orbital-optimized DFT, and with experiments.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS2000

Emission Line Spectra from Low-Density Laboratory Plasmas

Using spectroscopic equipment optimized for laboratory astrophysics, we are performing systematic measurements of the line emission from astrophysically relevant ions in the wavelength band between 1 and 400 Angstroms important to X-ray missions such as Chandra, XMM, Astro-E, and EUVE. Obtained in a controlled laboratory setting at electron densities similar to those found in stellar coronae, the data are used to test spectral modeling codes for accuracy and completeness. Our effort includes the compilation of the iron L-shell emission lines from 6-18 Angstroms and the iron M-shell emission lines from 50-200 Angstroms. Many lines have been identified for the first time, and the fluxes from lines missing in the spectral modeling codes are assessed. Our measurements also assess the accuracy of line excitation calculations, including direct electron-impact excitation, dielectronic recombination, and resonance excitation. These measurements yield a calibration of specific diagnostic line ratios. Examples of our current measurements are given.

Beiersdorfer, P.↗
NASA NTRS1992

Time and wavelength domain algorithms for chemical analysis by laser radar

Laser-induced fluorescence (LIF) is a promising technique for laser radar applications. Laser radar using LIF has already been applied to algae blooms and oil slicks. Laser radar using LIF has great potential for remote chemical analysis because LIF spectra are extremely sensitive to chemical composition. However, most samples in the real world contain mixtures of fluorescing components, not merely individual components. Multicomponent analysis of laser radar returns from mixtures is often difficult because LIF spectra from solids and liquids are very broad and devoid of line structure. Therefore, algorithms for interpreting LIF spectra from laser radar returns must be able to analyze spectra that overlap in multicomponent systems. This paper analyzes the possibility of using factor analysis-rank annihilation (FARA) to analyze emission-time matrices (ETM) from laser radar returns instead of excitation-emission matrices (EEM). The authors here define ETM as matrices where the rows (or columns) are emission spectra at fixed times and the columns (or rows) are temporal profiles for fixed emission wavelengths. Laser radar usually uses pulsed lasers for ranging purposes, which are suitable for measuring temporal profiles. Laser radar targets are hard instead of diffuse; that is, a definite surface emits the fluorescence instead of an extended volume. A hard target would not broaden the temporal profiles as would a diffuse target. Both fluorescence lifetimes and emission spectra are sensitive to chemical composition. Therefore, temporal profiles can be used instead of excitation spectra in FARA analysis of laser radar returns. The resulting laser radar returns would be ETM instead of EEM.

Rosen, David L.↗
NASA NTRS2002

Emission Line Spectra in the Soft X-ray Region 20 - 75 Angstroms

As part of a project to complete a comprehensive catalogue of astrophysically relevant emission lines in support of new-generation X-ray observatories using the Lawrence Livermore electron beam ion traps EBIT-I and EDIT-II, emission lines of argon and sulfur in the soft X-ray and extreme ultraviolet region were studied. Observations of Ar IX through Ar XVI and S VII through S XIV between 20 and 75 Angstrom are presented to illustrate our work.

Lepson, J. K.↗
NASA NTRS2020

A NICER View of Spectral and Profile Evolution for Three X-ray-Emitting Millisecond Pulsars

We present two years of Neutron star Interior Composition Explorer (NICER) X-ray observations of three energetic rotation-powered millisecond pulsars (MSPs): PSRs B1937+21, B1821−24, and J0218+4232. We fit Gaussians and Lorentzians to the pulse profiles for different energy sub-bands of the soft X-ray regime to measure the energy dependence of pulse separation and width. We find that the separation between pulse components of PSR J0218+4232 decreases with increasing energy at >3σ confidence. The 95% upper limit on pulse separation evolution for PSRs B1937+21 and B1821−24 is less than 2 milliperiods per keV. Our phase-resolved spectral results provide updated constraints on the non-thermal X-ray emission of these three pulsars. The photon indices of the modeled X-ray emission spectra for each pulse component of PSR B1937+21 are inconsistent with each other at the 90% confidence level, suggesting different emission origins for each pulse. We find that the PSR B1821−24 and PSR J0218+4232 emission spectra are invariant with phase at the 90% confidence level. We describe the implications of our profile and spectral results in the context of equatorial current sheet emission models for these three MSPs with non-thermal, magnetospheric X-ray emission.

Dominick M Rowan↗
NASA NTRS2014

Remote Recession Sensing of Ablative Heat Shield Materials

Tests were performed to demonstrate the feasibility of a new method of measuring surface recession of a material sample during arc-jet testing in the NASA Ames mARC subscale developmental facility. The measurement principle was inspired through tracer elements such as Ca and Na which were seen in the spectra taken during the airborne observation campaign of the Stardust re-entry and which could be clearly observed standing out against the emission spectra emitted by postshock layer and glowing surface of the re-entry capsule. The measurement principle involves seeding of the heat shield materials at a defined depth with tracer elements which show strong and characteristic emission lines in the post shock plasma. Once the material recession reaches the seeding depth, these elements get into the hot plasma and show up in the emission spectra. The methodology was successfully demonstrated during arc-jet testing of phenolic impregnated carbonablator (PICA) material which was seeded in depth with a mixture of NaCl and MgCl in powder form. In the emission spectroscopy data, the emission lines of Mg and Na showed up about 1.5 seconds after probe insertion into the arc-jet plasma and vanished after another 2.5 seconds when recessionhad consumed the seeding material. From these data, a recession rate of about 1 mm/s is estimated.The heat flux during the test was measured to be 2575 W/sq cm on a hemispherical heat flux probewhich corresponds to a heat flux of 1036 W/sq cm on the rectangular test articles. An estimate for a lower limit of the surface temperature of 2800K during the test was obtained by fitting Planck radiation to the continuum spectra emitted by the PICA sample. Typical recession rates of PICA during testing in the large arc-jet facilities at similar test conditions are reported to be on the order of 0.05 to 0.1 cm/s which agrees well with the recession rates of 0.05-0.06 cm/s estimated from the emission spectroscopy data. Further tests under better controlled conditions are suggested to quantify this measurement method. Through a different choice of seeding materials with lower melting point, an extension of the measurement principle to monitor char depth seems feasible but was not yet demonstrated. Possible applications besides ground testing are recession and possibly char depth measurements during real re-entry. Detection through emission spectroscopy could be accomplished through ground based or airborne observation as performed during the Stardust and Hayabusa re-entries, or through on-board spectrometers. A suitable mission would be the re-entryof the OSIRIS-REX mission planned for late 2023. The measured data are presented and interpreted, the results and details of future applications are discussed.

instrumentation↗
NASA NTRS1978

Hydrogen emission-line spectra in quasars and active galactic nuclei

An attempt is made to account for the observational fact that the intensity ratios of the lower Balmer lines seen in emission from QSOs, type 1 Seyfert galaxies, and other related active galaxies are not what would be expected from the conventional picture of lines generated in a recombining hydrogen plasma. Previous observations of emission-line intensities in QSOs and Seyfert galaxies are reviewed. The various processes included in the rate coefficients of the calculations are then described, viz., free-free, bound-free, and bound-bound transitions, radiative transfer, and angular-momentum mixing. The strengths of the various emission lines are calculated by using more accurate values for the transition rates, including excitation and deexcitation simultaneously, and providing for finite rates in optically forbidden transitions. Numerical results are presented for the cases of ground-state collisional excitation, reabsorption of the upper Balmer lines, and collisional deexcitation. The results are applied to construct a model for the emission-line gas in a QSO and to discuss limits on models of Seyfert galaxies.

Krolik, J. H.↗
NASA NTRS1986

Analysis of far-infrared emission Fourier transform spectra

An analysis method that uses the nonlinear least-squares fit technique has been developed for emission spectra obtained with a Fourier transform spectrometer. This method is used for the analysis of submillimeter-region atmospheric emission spectra obtained with a balloon-borne FT spectrometer that was carried out as a correlative measurement for the Limb IR Monitor of the Stratosphere (LIMS) satellite experiment. The retrieved mixing ratios of H2O and O3 in the stratosphere from four spectral intervals have standard deviations of about 10 percent, and the average values agree to within 10 percent of corresponding results from the LIMS satellite experiment which used a broadband emission radiometer in the IR region.

Park, J. H.↗
NASA NTRS1991

Mapping compositional and particle size variations across Silver Lake Playa: Relevance to analyses of Mars TIR data

The high spectral and spatial resolution thermal infrared (TIR) data to be acquired from the upcoming Mars Observer-Thermal Emission Spectra (TES) mission will map the composition and texture of the Martian sediments. To prepare for these data, portions of two remote sensing experiments were conducted to test procedures for extracting surface property information from TIR data. Reported here is the continuing analysis of Thermal Infrared Multispectral Scanner (TIMS) data, field emission spectra, laboratory Fourier Transform Infrared (FTIR) reflectance spectra, and field observations with respect to the physical characteristics (composition, emissivity, etc.) of Silver Lake playa in southern California.

Petroy, S. B.↗
NASA NTRS2011

Radiation Modeling for the Reentry of the Hayabusa Sample Return Capsule

Predicted shock-layer emission signatures of the Japanese Hayabusa capsule during its reentry are presented for comparison with flight measurements made during an airborne observation mission using NASA s DC-8 Airborne Laboratory. For each altitude, lines of sight were extracted from flow field solutions computed using an inhouse high-fidelity CFD code, DPLR, at 11 points along the flight trajectory of the capsule. These lines of sight were used as inputs for the line-by-line radiation code NEQAIR, and emission spectra of the air plasma were computed in the wavelength range from 300 nm to 1600 nm, a range which covers all of the different experiments onboard the DC-8. In addition, the computed flow field solutions were post-processed with the material thermal response code FIAT, and the resulting surface temperatures of the heat shield were used to generate thermal emission spectra based on Planck radiation. Both spectra were summed and integrated over the flow field. The resulting emission at each trajectory point was propagated to the DC-8 position and transformed into incident irradiance. Comparisons with experimental data are shown.

Winter, Michael W.↗
NASA NTRS2019

Radiation Modeling for the Reentry of the Hayabusa Sample Return Capsule

Predicted shock-layer emission signatures during the reentry of the Japanese Hayabusa capsule are presented and compared with flight measurements conducted during an airborne observation mission in NASA's DC-8 Airborne Laboratory. For selected altitudes at 11 points along the flight trajectory of the capsule, lines of sight were extracted from flow field solutions computed using the in-house high-fidelity CFD code, DPLR. These lines of sight were used as inputs for the line-by-line radiation code NEQAIR, and emission spectra of the air plasma were computed in the wavelength range from 300 nm to 1600 nm, a range which covers all of the different experiments onboard the DC-8. In addition, the computed flow field solutions were post-processed with the material thermal response code FIAT, and the resulting surface temperatures of the heat shield were used to generate thermal emission spectra based on Planck radiation. Both spectra were summed and integrated over the flow field. The resulting emission at each trajectory point was propagated to the DC-8 position and transformed into incident irradiance to be finally compared with experimental data.

shock-layer radiation↗
NASA NTRS2003

Foliar Reflectance and Fluorescence Responses for Corn and Soybean Plants Under Nitrogen Stress

We are investigating the use of spectral indices derived from actively induced fluorescence spectra and passive optical spectra. We examined the influence of photosynthetic pigment, carbon (C) and nitrogen (N) content on the spectral fluorescence and passive optical property characteristics of mature, upper leaves from plants provided different N fertilizer application rates: 20%, 50%, 100% and 150% of recommended N levels. A suite of optical, fluorescence, and biophysical measurements were collected on leaves from field grown corn (Zea mays L.) and soybean plants (Glycine max L.) grown in pots (greenhouse + ambient sunlight. Steady state laser-induced fluorescence emission spectra (5 nm resolution) were obtained from adaxial and abaxial surfaces resulting from excitation at single wavelengths (280, 380 or 360, and 532 nm). For emission spectra produced by each of these excitation wavelengths, ratios of emission peaks were calculated, including the red far-red chlorophyll fluorescence (ChlF) ratio (F685/F740) and the far-red/green (F740/F525) ratio. High resolution (< 3 nm) optical spectra (350-2500 nm) of reflectance, transmittance, and absorptance were also acquired for both adaxial and abaxial leaf surfaces. Species differences were demonstrated for several optical parameters. A 'red edge' derivative ratio determined from transmittance spectra [as the maximum first deivative, between 650-750 nm, normalized to the value at 744 nm, or Dmax/D744], was strongly associated with the C/N ratio (r(exp 2) = 0.90, P +/- 0.001). This ratio, calculated from reflectance spectra, was inversely related to chlorophyll b content (r(exp 2) = 0.91, P +/- 0.001) as was the ChlF (F685/F740) ratio obtained with 532 nm excitation (r(exp 2) = 0.76, P +/- 0.01). Discrimination of N treatment groups was possible with specific fluorescence band ratios (e.g., F740/F525 obtained with 380 nm excitation). Higher ChlF and blue-green emissions were measured from the abaxial leaf surfaces. Abaxial surfaces also produced higher reflectances, in general, in the 400-800 nm spectrum.

Middleton, E. M.↗
NASA NTRS1992

X-ray emission-line spectra of photoionized plasmas - Density sensitivity of the Fe L-shell series

The circumsource environments of accretion-powered X-ray sources are likely to support relatively dense (greater than 10 exp 11/cu cm) photoionized X-ray emission-line regions. The Fe L-shell ions provide a versatile class of plasma diagnostics in this regime, their multielectron structures resulting in diverse spectral phenomena. Attention is given to the spectral response of Fe L-shell ions to variations in electron density over the range 10 exp 11 to 10 exp 16/cu cm. It is found that density-sensitive line ratios exist in the wavelength interval 12-17 A for the ions Fe XVII-XXI. The prominent role of radiative recombination in the population kinetics distinguishes the density-sensitive Fe lines in photoionized plasmas from those which operate in coronal equilibrium plasmas. The results of detailed atomic modeling of these ions are presented and applications to spectroscopic observations of accretion-driven X-ray sources are discussed.

Liedahl, Duane A.↗