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At least 289 records · Page 16

Heavy ion track-structure calculations for radial dose in arbitrary materials

The delta-ray theory of track structure is compared with experimental data for the radial dose from heavy ion irradiation. The effects of electron transmission and the angular dependence of secondary electron ejection are included in the calculations. Several empirical formulas for electron range and energy are compared in a wide variety of materials in order to extend the application of the track-structure theory. The model of Rudd for the secondary electron-spectrum in proton collisions, which is based on a modified classical kinematics binary encounter model at high energies and a molecular promotion model at low energies, is employed. For heavier projectiles, the secondary electron spectrum is found by scaling the effective charge. Radial dose calculations for carbon, water, silicon, and gold are discussed. The theoretical data agreed well with the experimental data.

Cucinotta, Francis A.↗

High-speed laser anemometry based on spectrally resolved Rayleigh scattering

Laser anemometry in unseeded flows based on the measurement of the spectrum of Rayleigh scattered laser light is reviewed. The use of molecular scattering avoids the well known problems (particle lag, biasing effects, seed generation, seed injection) of seeded flows. The fundamental limits on velocity measurement accuracy are determined using maximum likelihood methods. Measurement of the Rayleigh spectrum with scanning Fabry-Perot interferometers is analyzed and accuracy limits are established for both single pass and multipass configurations. Multipass configurations have much higher selectivity and are needed for measurements where there is a large amount of excess noise caused by stray laser light. It is shown that Rayleigh scattering is particularly useful for supersonic and hypersonic flows. The results of the analysis are compared with measurements obtained with a Rayleigh scattering diagnostic developed for study of the exhaust plume of a small hydrogen-oxygen rocket, where the velocities are in the range of 1000 to 5000 m/sec.

Seasholtz, Richard G.↗

Far UV Spectroscopy of eta Carinae

We present the first high spectral resolution observations of the Luminous Blue Variable eta Carinae between the Lyman limit and 1180 Angstroms. High resolution spectra (R approximately 20,000) were obtained with the Far Ultraviolet Spectroscopic Explorer (FUSE) satellite on Feb. 1 and Mar. 20, 2000. The observations were made with a 30x30 arcsec aperture and includes the entire Homunculus region. However, the spatial extent of the far UV flux is consistent with a point source. With the limited spatial resolution of the FUSE instrument, we can only constrain the far UV emission to be within +/-5 arcsec of the star. The far UV spectrum of eta Car is dominated by strong absorption features of molecular hydrogen. The observed flux level at 1150 Angstroms is approximately 4\times 10(exp 12) erg/sq cm/s/Angstrom and decreases approximately linearly to approximately 920 Angstroms where converging HI and HII features completely blanket the spectrum. These observations were obtained as part of the FUSE Early Release Observation program.

Iping, R. C.↗

Evidence for interstellar H2O in the Orion molecular cloud

A search for interstellar gas phase H2O in the infrared spectrum of the BN object in Orion is reported. There is absorption (S/N = 2-4) at the position of the nu3 1(01)-2(02) line of H2O at 3801.42/cm, the strongest expected H2O line. Statistical analysis of the spectrum provides corroborating evidence for other H2O lines. With an assumed H2O excitation temperature of 150 K, N(H2O) of 2.3 x 10 to the 17th/sq cm or less toward the BN object is derived. The H2O column density implies abundance ratios of (H2O)/(CO) = 0.01-0.08 or less and (HDO)/(H2O) = 0.8-3.0 x 10 to the -3rd or more. The gas-to-ice ratio is (H2O gas)/(H2O ice) = 0.06 with an estimated uncertainty of a factor of 5.

Knacke, R. F.↗

High-speed laser anemometry based on spectrally resolved Rayleigh scattering

Laser anemometry in unseeded flows based on the measurement of the spectrum of Rayleigh scattered laser light is reviewed. The use of molecular scattering avoids the well-known problems (particle lag, biasing effects, seed generation, seed injection) of seeded flows. The fundamental limits on velocity measurement accuracy are determined using maximum likelihood methods. Measurement of the Rayleigh spectrum with scanning Fabry-Perot interferometers is analyzed and accuracy limits are established for both single pass and multi-pass configurations. Multi-pass configurations have much higher selectivity and are needed for measurements where there is a large amount of excess noise caused by stray laser light. It is shown that Rayleigh scattering is particularly useful for supersonic and hypersonic flows. The results of the analysis are compared with measurements obtained with a Rayleigh scattering diagnostic developed for study of the exhaust plume of a small hydrogen-oxygen rocket, where the velocities are in the range 1000 to 5000 m/sec.

Seasholtz, R. G.↗

Probing C–I bond fission in the UV photochemistry of 2-iodothiophene with core-to-valence transient absorption spectroscopy

The UV photochemistry of small heteroaromatic molecules serves as a testbed for understanding fundamental photo-induced chemical transformations in moderately complex compounds, including isomerization, ring-opening, and molecular dissociation. Here, a combined experimental-theoretical study of 268 nm UV light-induced dynamics in 2-iodothiophene (C 4 H 3 IS) is performed. The dynamics are experimentally monitored with a femtosecond extreme ultraviolet (XUV) probe that measures iodine N-edge 4d core-to-valence transitions. Experiments are complemented by density functional theory calculations of both the pump-pulse induced valence excitations and the XUV probe-induced core-to-valence transitions. Possible intramolecular relaxation dynamics are investigated by ab initio molecular dynamics simulations. Furthermore, gradual absorption changes up to ~0.5 to 1 ps after excitation are observed for both the parent molecular species and emerging iodine fragments, with the latter appearing with a characteristic rise time of 160 ± 30 fs. Comparison of spectral intensities and energies with the calculations identifies an iodine dissociation pathway initiated by a predominant π → π* excitation. In contrast, initial excitation to a nearby n ⟂ → σ* state appears unlikely based on a significantly smaller oscillator strength and the absence of any corresponding XUV absorption signatures. Excitation to the π → π* state is followed by contraction of the C–I bond, enabling a nonadiabatic transition to a dissociative π→σ C-I * state. For the subsequent fragmentation, a relatively narrow bond-length region along the C–I stretch coordinate between 230 and 280 pm is identified, where the transition between the parent molecule and the thienyl radical + iodine atom products becomes prominent in the XUV spectrum due to rapid localization of two singly occupied molecular orbitals on the two fragments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Nanofluidic Size-Exclusion Chromatograph

Efforts are under way to develop a nanofluidic size-exclusion chromatograph (SEC), which would be a compact, robust, lightweight instrument for separating molecules of interest according to their sizes and measuring their relative abundances in small samples. About as large as a deck of playing cards, the nanofluidic SEC would serve, in effect, as a laboratory on a chip that would perform the functions of a much larger, conventional, bench-top SEC and ancillary equipment, while consuming much less power and much smaller quantities of reagent and sample materials. Its compactness and low power demand would render it attractive for field applications in which, typically, it would be used to identify and quantitate a broad range of polar and nonpolar organic compounds in soil, ice, and water samples. Size-exclusion chromatography is a special case of high-performance liquid chromatography. In a conventional SEC, a sample plug is driven by pressure along a column packed with silica or polymer beads that contain uniform nanopores. The interstices between, and the pores in, the beads collectively constitute a size-exclusion network. Molecules follow different paths through the size-exclusion network, such that characteristic elution times can be related to sizes of molecules: basically, smaller molecules reach the downstream end of the column after the larger ones do because the smaller ones enter minor pores and stay there for a while, whereas the larger ones do not enter the pores. The volume accessible to molecules gradually diminishes as their size increases. All molecules bigger than a pore size elute together. For most substances, the elution times and sizes of molecules can be correlated directly with molecular weights. Hence, by measuring the flux of molecules arriving at the downstream end as a function of time, one can obtain a liquid mass spectrum for the molecules present in a sample over a broad range of molecular weights.

Feldman, Sabrina↗

Mosaic-Detector-Based Fluorescence Spectral Imager

A battery-powered, pen-sized, portable instrument for measuring molecular fluorescence spectra of chemical and biological samples in the field has been proposed. Molecular fluorescence spectroscopy is among the techniques used most frequently in laboratories to analyze compositions of chemical and biological samples. Heretofore, it has been possible to measure fluorescence spectra of molecular species at relative concentrations as low as parts per billion (ppb), with a few nm spectral resolution. The proposed instrument would include a planar array (mosaic) of detectors, onto which a fluorescence spectrum would be spatially mapped. Unlike in the larger laboratory-type molecular fluorescence spectrometers, mapping of wavelengths to spatial positions would be accomplished without use of relatively bulky optical parts. The proposed instrument is expected to be sensitive enough to enable measurement of spectra of chemical species at relative concentrations <1 ppb, with spectral resolution that could be tailored by design to be comparable to a laboratory molecular fluorescence spectrometer. The proposed instrument (see figure) would include a button-cell battery and a laser diode, which would generate the monochromatic ultraviolet light needed to excite fluorescence in a sample. The sample would be held in a cell bounded by far-ultraviolet-transparent quartz or optical glass. The detector array would be, more specifically, a complementary metal oxide/ semiconductor or charge-coupled- device imaging photodetector array, the photodetectors of which would be tailored to respond to light in the wavelength range of the fluorescence spectrum to be measured. The light-input face of the photodetector array would be covered with a matching checkerboard array of multilayer thin film interference filters, such that each pixel in the array would be sensitive only to light in a spectral band narrow enough so as not to overlap significantly with the band of an adjacent pixel. The wavelength interval between adjacent pixels (and, thus, the spectral resolution) would typically be chosen by design to be approximately equal to the width of the total fluorescence wavelength range of interest divided by the number of pixels. The unitary structure comprising the photodetector array overlaid with the matching filter array would be denoted a hyperspectral mosaic detector (HMD) array.

Son, Kyung-Ah↗

Far UV Spectroscopy of eta Carinae

We present the first high spectral resolution observations of the Luminous Blue Variable eta Carinae between the Lyman limit and 1180 A. High resolution spectra (R approx. 20,000) were obtained with the Far Ultraviolet Spectroscopic Explorer (FUSE) satellite on Feb. 1 and Mar. 20, 2000. The observations were made with a 30 x 30 arcsec aperture and includes the entire Homunculus region. However, the spatial extent of the far UV flux is consistent with a point source. With the limited spatial resolution of the FUSE instrument, we can only constrain the far UV emission to be within +/- 5 arcsec of the star. The far UV spectrum of eta Car is dominated by strong absorption features of molecular hydrogen. The observed flux level at 1150A is approx. 4 times 10(exp 12) erg /cm(exp -2) /sec(exp -1) / A(exp -1) and decreases approximately linearly to approx. 920 A where converging H1 and H2 features completely blanket the spectrum. These observations were obtained as part of the FUSE Early Release Observation program.

Iping, R. C.↗

A Data Exploration Tool for Large Sets of Spectra

We present an exploration tool for very large spectrum data sets such as the SDSS (Sloan Digital Sky Survey), LAMOST (Large Sky Area Multi-Object Fiber Spectroscopic Telescope), and 4MOST (4-meter Multi-Object Spectroscopic Telescope) data sets. The tool works in two stages: the first uses batch processing and the second runs interactively. The latter employs the NASA hyperwall, a configuration of 128 workstation displays (8 by 16 array) controlled by a parallelized software suite running on NASA's Pleiades supercomputer. The stellar subset of the Sloan Digital Sky Survey, DR10, was chosen to show how the our tool may be used. In stage one, SDSS files for 569,740 stars are processed through our data pipeline. The pipeline fits each spectrum using an iterative continuum algorithm, distinguishing emission from absorption and handling molecular absorption bands correctly. It then measures 1659 discrete atomic and molecular spectral features that were carefully preselected based on their likelihood of being visible at some spectral type. The depths relative to the local continuum at each feature wavelength are determined for each spectrum: these depths, the local S/N (signal to noise ratio) level, and DR10-supplied variables such as magnitudes, colors, positions, and radial velocities are the basic measured quantities used on the hyperwall. In stage two, each hyperwall panel is used to display a 2-D scatter plot showing the depth of feature A vs the depth of feature B for all of the stars. A and B change from panel to panel. The relationships between the various (A,B) strengths and any distinctive clustering are immediately apparent when examining and inter-comparing the different panels on the hyperwall. The interactive software allows the user to select the stars in any interesting region of any 2-D plot on the hyperwall, immediately rendering the same stars on all the other 2-D plots in a unique color. The process may be repeated multiple times, each selection displaying a distinctive color on all the plots. At any time, the spectra of the selected stars may be examined in detail on a connected workstation display. We illustrate how our approach allows us to quickly isolate and examine such interesting stellar subsets as EMP (Extremely Metal‐Poor) stars, CV (Cataclymic Variable) stars and C (Carbon)-rich stars.

Data Exploration↗

Simulations of a molecular plasma in collisional-radiative nonequilibrium

A code for the simulation of nonequilibrium plasmas is being developed, with the capability to couple the plasma fluid-dynamics for a single fluid with a collisional-radiative model, where electronic states are treated as separate species. The model allows for non-Boltzmann distribution of the electronic states. Deviations from the Boltzmann distributions are expected to occur in the rapidly ionizing regime behind a strong shock or in the recombining regime during a fast expansion. This additional step in modeling complexity is expected to yield more accurate predictions of the nonequilibrium state and the radiation spectrum and intensity. An attempt at extending the code to molecular plasma flows is presented. The numerical techniques used, the thermochemical model, and the results of some numerical tests are described.

Cambier, Jean-Luc↗

Biomimetic antibiotics based on amphiphilic peptoids and their self-assembly

Bacterial infections pose a serious threat to mankind. Inspired by antimicrobial peptides (AMPs) and their membrane-disruption mechanism, there is immense interest in the design and development of synthetic mimetics for antibacterial applications, overcoming the intrinsic drawbacks of AMPs (e.g. susceptibility to proteolytic degradation). Herein, by exploiting the self-assembly and pore-forming capabilities of sequence-defined peptoids, we discovered a new family of low molecular weight peptoid antibiotics that exhibited excellent broad-spectrum activity and high selectivity toward a panel of clinically significant Gram-positive and Gram-negative bacterial strains. Tuning peptoid sidechain chemistry and structure enabled us to tune the efficacy of antimicrobial activity and study the structure–activity relationship. These findings offer a novel approach to identify new families of antimicrobial peptoids and correlate the pore-forming capability of self-assembling peptoids with their antimicrobial activities. Because peptoids are highly robust and biocompatible, we exhibit these peptoid-based antibiotics will be significant for combating the emerging drug resistance.

59 BASIC BIOLOGICAL SCIENCES↗

Potent Antiviral Activity against HSV-1 and SARS-CoV-2 by Antimicrobial Peptoids

Viral infections, such as those caused by Herpes Simplex Virus-1 (HSV-1) and SARS-CoV-2, affect millions of people each year. However, there are few antiviral drugs that can effectively treat these infections. The standard approach in the development of antiviral drugs involves the identification of a unique viral target, followed by the design of an agent that addresses that target. Antimicrobial peptides (AMPs) represent a novel source of potential antiviral drugs. AMPs have been shown to inactivate numerous different enveloped viruses through the disruption of their viral envelopes. However, the clinical development of AMPs as antimicrobial therapeutics has been hampered by a number of factors, especially their enzymatically labile structure as peptides. We have examined the antiviral potential of peptoid mimics of AMPs (sequence-specific N-substituted glycine oligomers). These peptoids have the distinct advantage of being insensitive to proteases, and also exhibit increased bioavailability and stability. Our results demonstrate that several peptoids exhibit potent in vitro antiviral activity against both HSV-1 and SARS-CoV-2 when incubated prior to infection. In other words, they have a direct effect on the viral structure, which appears to render the viral particles non-infective. Visualization by cryo-EM shows viral envelope disruption similar to what has been observed with AMP activity against other viruses. Furthermore, we observed no cytotoxicity against primary cultures of oral epithelial cells. These results suggest a common or biomimetic mechanism, possibly due to the differences between the phospholipid head group makeup of viral envelopes and host cell membranes, thus underscoring the potential of this class of molecules as safe and effective broad-spectrum antiviral agents. We discuss how and why differing molecular features between 10 peptoid candidates may affect both antiviral activity and selectivity.

60 APPLIED LIFE SCIENCES↗

Stochastic evolution of refractory interstellar dust during the chemical evolution of a two-phase interstellar medium

The evolution course of refractoary interstellar dust during the chemical evolution of a two-phase interstellar medium (ISM) is studied using a simple model of the chemical evolution of ISM. It is assumed that, in this medium, the stars are born in molecular clouds, but new nucleosynthesis products and stellar return are entered into a complementary diffuse medium; the well-mixed matter of each interstellar phase is repeatedly cycled stochastically through the complementary phase and back. The dust is studied on a particle-by-particle bases as it is sputtered by shock waves in the diffuse medium, accretes an amorphous mantle of gaseous refractory atoms while its local medium joins the molecular cloud medium, and encounters the possibility of astration within molecular clouds. Results are presented relevant to the size spectrum of accreted mantles, its age spectrum and the distinction among its several lifetimes, depletion factors of refractory atoms in the diffuse gas, and isotopic anomalies.

Liffman, Kurt↗

The nature of the annihilation radiation and gamma-ray continuum from the Galactic center region

Analysis of the observations of the time-dependent, electron-positron annihilation line radiation and gamma-ray continuum emission from the region of the Galactic center shows that ther are two components to the emission: (1) a variable, compact source of 511 keV annihilation line and higher energy continuum emission active from about 1977 through 1979 at or near the Galactic center; and (2) a steady, diffuse interstellar source of 511 keV annihilation line and orthopositronium continuum emission, having a galactic longitudinal distribution consistent with that of the more than 70 MeV gamma rays or the molecular (CO) gas. It is found that the continuum spectrum of the compact source shows no evidence for orthopositronium annihilation. It is suggested that all of the three-photon orthopositronium continuum observed so far originates from the diffuse interstellar component. The continuum spectrum of the compact source is very similar to that of the black-hole candidate Cygnus X-1, supporting our earlier arguments that this object, at or near the Galactic center, is a black hole of stellar mass.

Lingenfelter, Richard E.↗

Basic Modeling of the Solar Atmosphere and Spectrum

During the last three years we have continued the development of extensive computer programs for constructing realistic models of the solar atmosphere and for calculating detailed spectra to use in the interpretation of solar observations. This research involves two major interrelated efforts: work by Avrett and Loeser on the Pandora computer program for optically thick non-LTE modeling of the solar atmosphere including a wide range of physical processes, and work by Kurucz on the detailed high-resolution synthesis of the solar spectrum using data for over 58 million atomic and molecular lines. Our objective is to construct atmospheric models from which the calculated spectra agree as well as possible with high-and low-resolution observations over a wide wavelength range. Such modeling leads to an improved understanding of the physical processes responsible for the structure and behavior of the atmosphere.

Avrett, Eugene H.↗

High Resolution Observations and Modeling of Small-Scale Solar Magnetic Elements

This research contract investigating the radiative transfer and dynamic physics of the smallest observable magnetic structures in the solar photosphere. Due to the lack of a high-resolution visible light satellite instrument for solar studies, all data were acquired using ground-based instrumentation. The primary goal of the investigation was to understand the formation and evolution of "G-band bright points" in relation to the associated magnetic elements. G-band bright points are small (on the order of 100 kin or less in diameter) bright signatures associated with magnetic flux elements in the photosphere. They are seen in the A2A-X2 4308 A molecular bandhead of the CH radical ill the solar spectrum and offer the highest spatial resolution and highest contrast "tracers" of small magnetic structure on the Sun.

Berger, Thomas E.↗

The JWST Early-Release Science Program for Direct Observations of Exoplanetary Systems II: A 1 to 20 μM Spectrum of the Planetary-Mass Companion VHS 1256–1257 B

We present the highest fidelity spectrum to date of a planetary-mass object. VHS 1256 b is a <20 M Jup widely separated (∼8'', a = 150 au), young, planetary-mass companion that shares photometric colors and spectroscopic features with the directly imaged exoplanets HR 8799c, d, and e. As an L-to-T transition object, VHS 1256 b exists along the region of the color–magnitude diagram where substellar atmospheres transition from cloudy to clear. We observed VHS 1256 b with JWST's NIRSpec IFU and MIRI MRS modes for coverage from 1 to 20 μm at resolutions of ∼1000–3700. Water, methane, carbon monoxide, carbon dioxide, sodium, and potassium are observed in several portions of the JWST spectrum based on comparisons from template brown dwarf spectra, molecular opacities, and atmospheric models. The spectral shape of VHS 1256 b is influenced by disequilibrium chemistry and clouds. We directly detect silicate clouds, the first such detection reported for a planetary-mass companion.

Brown dwarfs↗