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DOE OSTI2024

PigmentHunter: A point-and-click application for automated chlorophyll-protein simulations

Chlorophyll proteins (CPs) are the workhorses of biological photosynthesis, working together to absorb solar energy, transfer it to chemically active reaction centers, and control the charge-separation process that drives its storage as chemical energy. Yet predicting CP optical and electronic properties remains a serious challenge, driven by the computational difficulty of treating large, electronically coupled molecular pigments embedded in a dynamically structured protein environment. To address this challenge, we introduce here an analysis tool called PigmentHunter, which automates the process of preparing CP structures for molecular dynamics (MD), running short MD simulations on the nanoHUB.org science gateway, and then using electrostatic and steric analysis routines to predict optical absorption, fluorescence, and circular dichroism spectra within a Frenkel exciton model. Inter-pigment couplings are evaluated using point-dipole or transition-charge coupling models, while site energies can be estimated using both electrostatic and ring-deformation approaches. The package is built in a Jupyter Notebook environment, with a point-and-click interface that can be used either to manually prepare individual structures or to batch-process many structures at once. Here, we illustrate PigmentHunter’s capabilities with example simulations on spectral line shapes in the light harvesting 2 complex, site energies in the Fenna–Matthews–Olson protein, and ring deformation in photosystems I and II.

14 SOLAR ENERGY↗

NASA NTRS1991

The application of high spectral and spatial resolution imaging spectrometers for locating downed aircraft

The utility of high-resolution imaging spectrometer data is examined as an aid in locating downed aircraft by using a unique spectral signature while not requiring the extremely high spatial resolution needed to identify an aircraft by shape. Ground spectral measurements of several airplane wings, overflight spectral measurements of aircraft scenes, and the rationale for the chosen spectral signature are presented. It is concluded that imaging spectrometers which can detect and spatially locate a narrow-band spectral signature filling only a few pixels appear to have a utility for search and rescue aircraft or satellite systems as a aid in locating small downed aircraft. This spectral feature would have to be added to the surface coatings applied to aircraft. Proposed for use as such a spectral signature is a significant negative reflectance slope, in the 520 to 580 nm interval.

Gatlin, James A.↗

NASA NTRS2012

Small Pitch Transition-Edge Sensors with Broadband High Spectral Resolution for Solar Physics

We are developing small pitch transition-edge sensor (TES) X-ray detectors optimized for solar astronomy. These devices are fabricated on thick Si substrates with embedded Cu heat-sink layer. We use 35 x 35 square micrometers Mo/Au TESs with 4.5 micrometer thick Au absorbers. We have tested devices with different geometric absorber stem contact areas with the TES and surrounding substrate area. This allows us to investigate the loss of athermal phonons to the substrate. Results show a correlation between thc stem contact area and a broadening in the spectral line shape indicative of athermal phonon loss. When the contact area is minimized we have obtained exceptional broadband spectral resolution of 1.28 plus or minus 0.03 eV at an energy of 1.5 keV, 1.58 plus or minus 0.07 eV at 5.9 keV and 1.96 plus or minus 0.08 eV at 8 keV. The linearity in the measured gain scale is understood in the context of the longitudinal proximity effect from the electrical bias leads resulting in transition characteristics that are strongly dependent upon TES size.

Smith, S. J.↗

DOE OSTI2023

Impact of substrates and quantum effects on exciton line shapes of 2D semiconductors at room temperature

Exciton resonances in monolayer transition-metal dichalcogenides (TMDs) provide exceptionally strong light–matter interaction at room temperature. Their spectral line shape is critical in the design of a myriad of optoelectronic devices, ranging from solar cells to quantum information processing. However, disorder resulting from static inhomogeneities and dynamical fluctuations can significantly impact the line shape. Many recent works experimentally evaluate the optical properties of TMD monolayers placed on a substrate and the line shape is typically linked directly to the material’s quality. Here, we highlight that the interference of the substrate and TMD reflections can strongly influence the line shape. We further show how basic, room-temperature reflection measurements allow investigation of the quantum mechanical exciton dynamics by systematically controlling the substrate reflection with index-matching oils. By removing the substrate contribution with properly chosen oil, we can extract the excitonic decay rates including the quantum mechanical dephasing rate. The results provide valuable guidance for the engineering of exciton line shapes in layered nanophotonic systems.

2D semiconductor↗

NASA NTRS2011

High Broadband Spectral Resolving Transition-Edge Sensors for High Count-Rate Astrophysical Applications

We are developing arrays of transition-edge sensor (TES) X-ray detectors optimized for high count-rate solar astronomy applications where characterizing the high velocity motions of X-ray jets in solar flares is of particular interest. These devices are fabricated on thick Si substrates and consist of 35x35micron^2 TESs with 4.5micron thick, 60micron pitch, electroplated absorbers. We have tested devices fabricated with different geometric stem contact areas with the TES and surrounding substrate area, which allows us to investigate the loss of athermal phonons to the substrate. Results show a correlation between the stem contact area and a non-Gaussian broadening in the spectral line shape consistent with athermal phonon loss. When the contact area is minimized we have obtained remarkable board-band spectral resolving capabilities of 1.3 plus or minus 0.leV at an energy of 1.5 keV, 1.6 plus or minus 0.1 eV at 5.9 keV and 2.0 plus or minus 0.1 eV at 8 keV. This, coupled with a capability of accommodating 100's of counts per second per pixel makes these devices an exciting prospect of future x-ray astronomy applications.

Smith, Stephen↗

NASA NTRS1993

Collisional excitation of CO by H2O - An astrophysicist's guide to obtaining rate constants from coherent anti-Stokes Raman line shape data

Rate constants for excitation of CO by collisions with H2O are needed to understand recent observations of comet spectra. These collision rates are closely related to spectral line shape parameters, especially those for Raman Q-branch spectra. Because such spectra have become quite important for thermometry applications, much effort has been invested in understanding this process. Although it is not generally possible to extract state-to-state rate constants directly from the data as there are too many unknowns, if the matrix of state-to-state rates can be expressed in terms of a rate-law model which depends only on rotational quantum numbers plus a few parameters, the parameters can be determined from the data; this has been done with some success for many systems, especially those relevant to combustion processes. Although such an analysis has not yet been done for CO-H2O, this system is expected to behave similarly to N2-H2O which has been well studies; modifications of parameters for the latter system are suggested which should provide a reasonable description of rate constants for the former.

Green, Sheldon↗

DOE OSTI2021

Absolute throughput calibration of multiple spherical crystals for the Orion High-REsolution X-ray spectrometer (OHREX)

We present absolute throughput analysis of several crystals for the Orion High-REsolution X-ray (OHREX) imaging crystal spectrometer using ray tracing and experimental measurements. The OHREX spectrometer is a high-resolution x-ray spectrometer designed to measure spectral line shapes at the Orion laser facility. The spectrometer is fielded with up to two spherical crystals simultaneously covering two independent spectral ranges. Each crystal has a nominal radius of curvature of R = 67.2 cm and is fielded at a nominal Bragg angle of 51.3°. To cover different bands of interest, several different crystals are available, including Ge (111), KAP, and several cuts of quartz, whose resolving power λ/Δλ exceeds 10 000. The calibrated response of the available crystals has previously been reported from measurements at the EBIT-I electron beam ion trap at Lawrence Livermore National Laboratory. Here, we model the absolute throughput of each crystal using ray tracing and verify the results using experimental data for the quartz $(10\bar{1}1)$ crystal.

47 OTHER INSTRUMENTATION↗

NASA NTRS2021

Absolute throughput calibration of multiple spherical crystals for the Orion High-REsolution X-ray spectrometer (OHREX)

M. J. MacDonald↗

NASA NTRS1977

Spectrophotometric and color estimates of the Viking lander sites

The spectral radiance and color of the Martian sky and soil and the spectral reflectance of soil features are estimated from six-channel (0.4-1.0 micron) spectral data obtained with the Viking lander cameras. Images taken near local noon from the two landers reveal a sky that is brighter near the horizon than the soil but with a similar spectral radiance shape and color. The scenes are predominantly moderate yellowish brown in color with only subtle variations except for some dark grey rocks. Most spectral reflectance estimates are similar: they rise rapidly with increasing wavelength between 0.4 and 0.8 micron and with only a few exceptions exhibit a pronounced minimum centered about 0.93 micron. These characteristics are consistent with an abundance of Fe(3+)-rich weathering products, notably nontronite. However, the delineation of the number and abundances of total mineral phases requires further analyses and laboratory comparisons. Reflectance estimates for rocks have not been repeatable, probably because most rocks have irregular pitted surfaces that introduce significant shadowing components.

Huck, F. O.↗

NASA NTRS1993

Multi-Angle Imaging SpectroRadiometer (MISR) Design Issues Influenced by Performance Requirements

The design of an Earth remote sensing sensor, such as the Multi-angle Imaging SpectroRadiometer (MISR), begins with a set of science requirements that determine a set of instrument specifications. It is required that the sensor meet these specifications across the image field, over a range of sensor operating temperatures, and throughout mission life. In addition, data quality must be maintained irrespective of bright objects, such as clouds, within the scene, or out-of-field glint sources. During the design phase of MISR, many refinements to the conceptual design have been made to insure that these performance criteria are met. These design considerations are the focus of this paper. Spectral stability with field angle, scene polarization insensitivity, and LTV exposure hardness have, for example, been enabled through a telecentric optical design, a gaussian shaped filter spectral profile used in conjunction with a Lyot depolarizer, and contamination prevention through consideration of material choices and handling procedures. Spectral, radiometric, and MTF stability of the instrument assures the scientific community that MISR imagery can be used for highly accurate aerosol, bi-directional reflectance distribution function (BRDF), and cloud studies.

Bruegge, Carol J.↗

DOE OSTI2024

Extracting doubly excited state lifetimes in helium directly in the time domain with attosecond noncollinear four-wave-mixing spectroscopy

The helium atom, with one nucleus and two electrons, is a prototypical system to study quantum many-body dynamics. Doubly excited states, or quantum states in which both electrons are excited by one photon, showcase electronic-correlation mediated effects. In this paper, the natural lifetimes of the doubly excited 1 P o 2 s n p Rydberg series and the 1 S e 2 p 2 dark state in helium in the 60–65 eV region are measured directly in the time domain with extreme-ultraviolet/near-infrared noncollinear attosecond four-wave-mixing (FWM) spectroscopy. The measured lifetimes agree with lifetimes deduced from spectral linewidths and theoretical predictions, and the roles of specific decay mechanisms are considered. While complex spectral line shapes in the form of Fano resonances are common in absorption spectroscopy of autoionizing states, the background-free and thus homodyned character of noncollinear FWM results exclusively in Lorentzian spectral features in the absence of strong-field effects. The onset of strong-field effects that would affect the extraction of accurate natural lifetimes in helium by FWM is determined to be approximately 0.3 Rabi cycles. This study provides a systematic understanding of the FWM parameters necessary to enable accurate lifetime extractions, which can be utilized in more complex quantum systems in the future. Published by the American Physical Society 2024

Rupprecht, Patrick (ORCID:000000026491793X)↗

NASA NTRS2013

Absorption Efficiencies of Forsterite. I: DDA Explorations in Grain Shape and Size

We compute the absorption efficiency (Q(sub abs)) of forsterite using the discrete dipole approximation (DDA) in order to identify and describe what characteristics of crystal grain shape and size are important to the shape, peak location, and relative strength of spectral features in the 8 - 40 micron wavelength range. Using the DDSCAT code, we compute Q(sub abs) for non-spherical polyhedral grain shapes with a(sub eff) = 0.1 micron. The shape characteristics identified are: 1) elongation/reduction along one of three crystallographic axes; 2) asymmetry, such that all three crystallographic axes are of different lengths; and 3) the presence of crystalline faces that are not parallel to a specific crystallographic axis, e.g., non-rectangular prisms and (di)pyramids. Elongation/reduction dominates the locations and shapes of spectral features near 10, 11, 16, 23.5, 27, and 33.5 micron, while asymmetry and tips are secondary shape effects. Increasing grain sizes (0.1 - 1.0 micron) shifts the 10, 11 micron features systematically towards longer wavelengths and relative to the 11 micron feature increases the strengths and slightly broadens the longer wavelength features. Seven spectral shape classes are established for crystallographic a-, b-, and c-axes and include columnar and platelet shapes plus non-elongated or equant grain shapes. The spectral shape classes and the effects of grain size have practical application in identifying or excluding columnar, platelet or equant forsterite grain shapes in astrophysical environs. Identification of the shape characteristics of forsterite from 8 - 40 micron spectra provides a potential means to probe the temperatures at which forsterite formed.

circumstellar matter↗

NASA NTRS1999

Remote Thermal IR Spectroscopy of our Solar System

Indirect methods to detect extrasolar planets have been successful in identifying a number of stars with companion planets. No direct detection of an extrasolar planet has yet been reported. Spectroscopy in the thermal infrared region provides a potentially powerful approach to detection and characterization of planets and planetary systems. We can use knowledge of our own solar system, its planets and their atmospheres to model spectral characteristics of planets around other stars. Spectra derived from modeling our own solar system seen from an extrasolar perspective can be used to constrain detection strategies, identification of planetary class (terrestrial vs. gaseous) and retrieval of chemical, thermal and dynamical information. Emission from planets in our solar system peaks in the thermal infrared region, approximately 10 - 30 microns, substantially displaced from the maximum of the much brighter solar emission in the visible near 0.5 microns. This fact provides a relatively good contrast ratio to discriminate between stellar (solar) and planetary emission and optimize the delectability of planetary spectra. Important molecular constituents in planetary atmospheres have rotational-vibrational spectra in the thermal infrared region. Spectra from these molecules have been well characterized in the laboratory and studied in the atmospheres of solar system planets from ground-based and space platforms. The best example of such measurements are the studies with Fourier transform spectrometers, the Infrared Interferometer Spectrometers (IRIS), from spacecraft: Earth observed from NIMBUS 8, Mars observed from Mariner 9, and the outer planets observed from Voyager spacecraft. An Earth-like planet is characterized by atmospheric spectra of ozone, carbon dioxide, and water. Terrestrial planets have oxidizing atmospheres which are easily distinguished from reducing atmospheres of gaseous giant planets which lack oxygen-bearing species and are characterized by spectra containing hydrocarbons such as methane and ethane. Spectroscopic information on extrasolar planets thus can permit their classification. Spectra and spectral lines contain information on the temperature structure of the atmosphere. Line and band spectra can be used to identify the molecular constituents and retrieve species abundances, thereby classifying and characterizing the planet. At high enough spectral resolution characteristic planetary atmospheric dynamics and unique phenomena such as failure of local thermodynamic equilibrium can be identified. Dynamically induced effects such as planetary rotation and orbital velocity shift and change the shape of spectral features and must be modeled in detailed spectral studies. We will use our knowledge of the compositional, thermal and dynamical characteristics of planetary atmospheres in our own solar system to model spectra observed remotely on similar planets in extrasolar planetary systems. We will use a detailed radiative transfer and beam integration program developed for the modeling and interpretation of thermal infrared spectra measured from nearby planet planets to generate models of an extra-solar "Earth" and "Jupiter". From these models we will show how key spectral features distinguish between terrestrial and gaseous planets, what information can be obtained with different spectral resolution, what spectral features can be used to search for conditions for biogenic activity, and how dynamics and distance modify the observed spectra. We also will look at unique planetary phenomena such as atmospheric lasing and discuss their utility as probes for detection and identification of planets. Results of such studies will provide information to constrain design for instrumentation needed to directly detect extrasolar planets.

Kostiuk, Theodor↗

DOE OSTI2024

X-ray photoelectron spectroscopy of epitaxial films and heterostructures

X-ray photoelectron spectroscopy is a powerful experimental technique that yields invaluable information on a range of phenomena that occur in solids, liquids, and gasses. The binding energy and shape of a photoemission peak is sensitive not only to the atomic number, valence and orbital from which the electron is ejected, but also to complex many-body effects that accompany photoemission. Provided the influences of these different drivers of spectral line shapes can be disentangled, a great deal can be learned about the electronic structures of specific atoms in the material of interest. In addition to these largely local effects, the long-range electrostatic environment and resulting electric potential at the emitting atom have a direct effect on the measured binding energies. Furthermore, this fact opens the door to extracting information about the dependence of the valence and conduction band minima on depth below the surface, which in turn allows both vertical and lateral electrical transport data to be better understood. One purpose of this Report is to describe how the different physical forces described above impact spectral properties of complex oxide epitaxial films. This class of materials typically incorporates transition metal cations in different valences and of all the elements, these exhibit the most complex core-level spectra. A second purpose is to show how a comprehensive understanding of local physical effects in x-ray photoemission allows one to extract detailed information on internal electric fields and band edge discontinuities in heterostructures involving complex oxides from core-level line shapes.

47 OTHER INSTRUMENTATION↗

NASA NTRS1972

Formation of spectral lines in planetary atmospheres. I - Theory for cloudy atmospheres: Application to Venus.

The theory of the formation of spectral lines in a cloudy planetary atmosphere is studied in detail. It is shown that models based upon homogeneous, isotropically scattering atmospheres cannot be used to reproduce observed spectroscopic features of phase effect and the shape of spectral lines for weak and strong bands. The theory must, therefore, be developed using an inhomogeneous (gravitational) model of a planetary atmosphere, accurately incorporating all the physical processes of radiative transfer. Such a model of the lower Venus atmosphere, consistent with our present knowledge, is constructed. The results discussed in this article demonstrate the effects of the parameters that describe the atmospheric model on the spectroscopic features of spectral line profile and phase effect, at visible and near infrared wavelengths. This information enables us to develop a comprehensive theory of line formation in a Venus atmosphere.

Hunt, G. E.↗

NASA NTRS1976

X-ray reverberations and the giant X-ray bursts

It is shown that the shape and spectral evolution of the giant X-ray bursts from the source 3U 1820-30 can be explained by Compton scattering of a short, intense X-ray pulse in a cloud surrounding the source. Pulse shapes due to Thomson scattering of an X-ray burst in an electron cloud were calculated for the (1) optically thin case on the assumption of one scattering per photon, (2) intermediate case with optical depth of about unity, and (3) optically thick case where the process is regarded as diffusion of photons through a uniform sphere. For the intermediate case, the effects of the reverberation were determined explicitly by Monte Carlo calculation. For an optical depth of 3, square pulse duration of 2 sec, characteristic cloud radius of 70,000 km, characteristic cloud density of 4 times 10 to the 14th per cu cm, and temperature of 5-30 keV, the calculations give a reasonably accurate description of X-ray bursts from 3U 1820-30. The scattering model does not imply the existence of a supermassive, central black hole.

Canizares, C. R.↗

DOE OSTI2024

Multi-delay coherence imaging spectroscopy optimized for ion temperature measurements in the divertor plasma of the Wendelstein 7-X stellarator

A new coherence imaging spectroscopy (CIS) diagnostic optimized to measure the C 2+ impurity ion temperature T i spatial distribution in the divertor plasma of the W7-X stellarator is designed, tested, and validated. Using CIS to obtain T i in the edge of magnetically confined plasmas has historically been challenging because Doppler broadening and Zeeman splitting have comparable effects on the shape of spectral emission lines. To distinguish between these two mechanisms, a novel approach to birefringent crystal design is employed to minimize the diagnostic’s sensitivity to Zeeman splitting. The recently developed pixelated multi-delay CIS approach is also used to obtain four times as much spectral information as traditional CIS approaches. The T i -optimized CIS diagnostic is validated in a long-pulse W7-X plasma by comparison with a high-resolution spectrometer whose sightlines overlap with the CIS field of view. The CIS and spectrometer T i profiles have the same shape and agree to within 10% on average and 25% in the worst case. Images of the T i distribution near the divertor show toroidally elongated bands aligned with the magnetic field, with T i ranging between 10 and 40 eV.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1985

Observed and computed stellar line profiles - The roles played by partial redistribution, geometrical extent and expansion

Partial redistribution (PRD) radiative transfer is reviewed with emphasis on the complex interaction of observations and theoretical predictions of spectral line shapes. Although the physics of PRD was understood and formal solutions to the radiative transfer equation including PRD were published as early as 1962, more than a decade elapsed before the clear inconsistency between observed and theoretical profiles calculated with the restrictive assumption of complete redistribution stimulated the development and use of PRD semiempirical spectral analysis for the solar Lyman alpha, Ca II, and Mg II resonance lines. Work is summarized that led to 'realistic' plane parallel static chromospheric models for the sun and other late type stars, with emphasis on the determination of the temperature minimum at the base of the chromosphere and the physical basis for resonance line limb darkening, the brightness of the line wings, and the width of the emission features. Finally the various roles played by atmospheric extension and expansion (winds) in determining resonance line profile shapes are discussed, and the existing PRD calculations for late type stars are summarized.

Linsky, J. L.↗