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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 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
NASA NTRS2000

Laboratory Astrochemistry: Interstellar PAHs

Polycyclic aromatic hydrocarbons (PAHs) are now considered to be an important and ubiquitous component of the organic material in space. PAHs are found in a large variety of extraterrestrial materials such as interplanetary dust particles (IDPs) and meteoritic materials. PAHs are also good candidates to account for the infrared emission bands (UIRs) and the diffuse interstellar optical absorption bands (DIBs) detected in various regions of the interstellar medium. The recent observations made with the Infrared Space Observatory (ISO) have confirmed the ubiquitous nature of the UIR bands and their carriers. PAHs are thought to form through chemical reactions in the outflow from carbon-rich stars in a process similar to soot formation. Once injected in the interstellar medium, PAHs are further processed by the interstellar radiation field, interstellar shocks and energetic particles. A major, dedicated, laboratory effort has been undertaken to measure the physical and chemical characteristics of these complex molecules and their ions under experimental conditions that mimic the interstellar conditions. These measurements require collision-free conditions where the molecules and ions are cold and chemically isolated. The spectroscopy of PAHs under controlled conditions represents an essential diagnostic tool to study the evolution of extraterrestrial PAHs. The Astrochemistry Laboratory program will be discussed through its multiple aspects: (1) objectives, (2) approach and techniques adopted, (3) adaptability to the nature of the problem(s), and (4) results and implications for astronomy as well as for molecular spectroscopy. A review of the data generated through laboratory simulations of space environments and the role these data have played in our current understanding of the properties of interstellar PAHs will be presented. The discussion will also introduce the newest generation of laboratory experiments that are currently being developed in order to provide a closer simulation of space environments and a better support to space missions.

Salama, Farid↗
NASA NTRS2000

Laboratory Astrochemistry: Interstellar PAH Analogs

Polycyclic aromatic hydrocarbons (PAHs) are now considered to be an important and ubiquitous component of the organic material in space. PAHs are found in a large variety of extraterrestrial materials such as interplanetary dust particles (IDPs) and meteoritic materials. PAHs are also good candidates to account for the infrared emission bands (UIRs) and the diffuse interstellar optical absorption bands (DIBs) detected in various regions of the interstellar medium. The recent observations made with the Infrared Space Observatory (ISO) have confirmed the ubiquitous nature of the UIR bands and their carriers. PAHs are though to form through chemical reactions in the outflow from carbon-rich stars in a process similar to soot formation. Once injected in the interstellar medium, PAHs are further processed by the interstellar radiation field, interstellar shocks and energetic particles. A major, dedicated, laboratory effort has been undertaken over the past years to measure the physical and chemical characteristics of these complex molecules and their ions under experimental conditions that mimic the interstellar conditions. These measurements require collision-free conditions where the molecules and ions are cold and chemically isolated. The spectroscopy of PAHs under controlled conditions represents an essential diagnostic tool to study the evolution of extraterrestrial PAHs. The Astrochemistry Laboratory program will be discussed through its multiple aspects: objectives, approach and techniques adopted, adaptability to the nature of the problem(s), results and implications for astronomy as well as for molecular spectroscopy. A review of the data generated through laboratory simulations of space environments and the role these data have played in our current understanding of the properties of interstellar PAHs will be presented. The discussion will also introduce the newest generation of laboratory experiments that are currently being developed in order to provide a closer simulation of space environments and a better support to space missions.

Salama, Farid↗
NASA NTRS2000

Molecular Spectroscopy in Astrophysics: Interstellar PAHs

Polycyclic aromatic hydrocarbons (PAHs) are now considered to be an important and ubiquitous component of the organic material in space. PAHs are found in a large variety of extraterrestrial materials such as interplanetary dust particles (IDPs) and meteoritic materials. PAHs are also good candidates to account for the infrared emission bands (UIRs) and the diffuse interstellar optical absorption bands (DIBs) detected in various regions of the interstellar medium. The recent observations made with the Infrared Space Observatory (ISO) have confirmed the ubiquitous nature of the UIR bands and their carriers. PAHs are thought to form through chemical reactions in the outflow from carbon-rich stars in a process similar to soot formation. Once injected in the interstellar medium, PAHs are further processed by the interstellar radiation field, interstellar shocks and energetic particles. A long-term laboratory effort has been undertaken to measure the physical and chemical characteristics of these carbon molecules and their ions under experimental conditions that mimic the interstellar conditions. These measurements require collision-free conditions where the molecules and ions are cold and chemically isolated. The spectroscopy of PAHs under controlled conditions represents an essential diagnostic tool to study the evolution of extraterrestrial PAHs. The laboratory results will be discussed as well as the implications for astronomy and for molecular spectroscopy. A review of the data generated through laboratory simulations of space environments and the role these data have played in our current understanding of the properties of interstellar PAHs will be presented. We will also present the new generation of laboratory experiments that are currently being developed in order to provide a closer simulation of space environments and a better support to space missions.

Salama, Farid↗
NASA NTRS2000

Laboratory Studies of Interstellar PAH Analogs

Polycyclic aromatic hydrocarbons (PAHs) are now considered to be an important and ubiquitous component of the organic material in space. PAHs are found in a large variety of extraterrestrial materials such as interplanetary dust particles (IDPs) and meteoritic materials. PAHs are also good candidates to account for the infrared emission bands (UIRs) and the diffuse interstellar optical absorption bands (DIBs) detected in various regions of the interstellar medium. The recent observations made with the Infrared Space Observatory (ISO) have confirmed the ubiquitous nature of the UIR bands and their carriers. PAHs are though to form through chemical reactions in the outflow from carbon-rich stars in a process similar to soot formation. Once injected in the interstellar medium, PAHs are further processed by the interstellar radiation field, interstellar shocks and energetic particles. A major, dedicated, laboratory effort has been undertaken over the past years to measure the physical and chemical characteristics of these complex molecules and their ions under experimental conditions that mimic the interstellar conditions. These measurements require collision-free conditions where the molecules and ions are cold and chemically isolated. The spectroscopy of PAHs under controlled conditions represents an essential diagnostic tool to study the evolution of extraterrestrial PAHs. The Astrochemistry Laboratory program will be discussed through its multiple aspects: objectives, approach and techniques adopted, adaptability to the nature of the problem(s), results and implications for astronomy as well as for molecular spectroscopy. A review of the data generated through laboratory simulations of space environments and the role these data have played in our current understanding of the properties of interstellar PAHs will be presented. The discussion will also introduce the newest generation of laboratory experiments that are currently being developed in order to provide a closer simulation of space environments and a better support to space missions.

Salama, Farid↗
NASA NTRS2002

A genomic regulatory network for development

Development of the body plan is controlled by large networks of regulatory genes. A gene regulatory network that controls the specification of endoderm and mesoderm in the sea urchin embryo is summarized here. The network was derived from large-scale perturbation analyses, in combination with computational methodologies, genomic data, cis-regulatory analysis, and molecular embryology. The network contains over 40 genes at present, and each node can be directly verified at the DNA sequence level by cis-regulatory analysis. Its architecture reveals specific and general aspects of development, such as how given cells generate their ordained fates in the embryo and why the process moves inexorably forward in developmental time.

Non-NASA Center↗
NASA NTRS1996

DNA damage and repair in oncogenic transformation by heavy ion radiation

Energetic heavy ions are present in galactic cosmic rays and solar particle events. One of the most important late effects in risk assessment is carcinogenesis. We have studied the carcinogenic effects of heavy ions at the cellular and molecular levels and have obtained quantitative data on dose-response curves and on the repair of oncogenic lesions for heavy particles with various charges and energies. Studies with repair inhibitors and restriction endonucleases indicated that for oncogenic transformation DNA is the primary target. Results from heavy ion experiments showed that the cross section increased with LET and reached a maximum value of about 0.02 micrometer2 at about 500 keV/micrometer. This limited size of cross section suggests that only a fraction of cellular genomic DNA is important in radiogenic transformation. Free radical scavengers, such as DMSO, do not give any effect on induction of oncogenic transformation by 600 MeV/u iron particles, suggesting most oncogenic damage induced by high-LET heavy ions is through direct action. Repair studies with stationary phase cells showed that the amount of reparable oncogenic lesions decreased with an increase of LET and that heavy ions with LET greater than 200 keV/micrometer produced only irreparable oncogenic damage. An enhancement effect for oncogenic transformation was observed in cells irradiated by low-dose-rate argon ions (400 MeV/u; 120 keV/micrometer). Chromosomal aberrations, such as translocation and deletion, but not sister chromatid exchange, are essential for heavy-ion-induced oncogenic transformation. The basic mechanism(s) of misrepair of DNA damage, which form oncogenic lesions, is unknown.

NASA Discipline Number 45-10↗
NASA NTRS2006

DSMC Simulations of Apollo Capsule Aerodynamics for Hypersonic Rarefied Conditions

Direct simulation Monte Carlo DSMC simulations are performed for the Apollo capsule in the hypersonic low density transitional flow regime. The focus is on ow conditions similar to that experienced by the Apollo Command Module during the high altitude portion of its reentry Results for aerodynamic forces and moments are presented that demonstrate their sensitivity to rarefaction that is for free molecular to continuum conditions. Also aerodynamic data are presented that shows their sensitivity to a range of reentry velocity encompasing conditions that include reentry from low Earth orbit lunar return and Mars return velocities to km/s. The rarefied results are anchored in the continuum regime with data from Navier Stokes simulations

Moss, James N.↗
NASA NTRS2022

A Census of Stars and Disks in Corona Australis

We have performed a census of the young stellar populations near the Corona Australis molecular cloud using photometric and kinematic data from several sources, particularly Gaia EDR3, and spectroscopy of hundreds of candidate members. We have compiled a catalog of 393 members of Corona Australis, (39 at >M6), 293 (36) of which are spectroscopically classified for the first time in this work. We find that Corona Australis can be described in terms of two stellar populations, a younger one (a few megayears) that is partially embedded in the cloud (the Coronet Cluster) and an older one (∼15 Myr) that surrounds and extends beyond the cloud (Upper Corona Australis). These populations exhibit similar space velocities, and we find no evidence for distinct kinematic populations in Corona Australis, in contrast to a recent study based on Gaia DR2. The distribution of spectral types in Corona Australis reaches a maximum at M5 (∼0.15 M⊙), indicating that the initial mass function has a similar characteristic mass as other nearby star-forming regions. Finally, we have compiled mid-infrared photometry from the Wide-field Infrared Survey Explorer and the Spitzer Space Telescope for the members of Corona Australis, and we have used those data to identify and classify their circumstellar disks. Excesses are detected for 122 stars, one-third of which are reported for the first time in this work.

T L Esplin↗
NASA NTRSDate not supplied

Taming the Untamable: Making An Enceladus-Like Plume by Hypervelocity Oblique Impacts at the NASA Ames Vertical Gun Range (AVGR) Facility

Enceladus’ plume was extensively investigated by the Cassini-Huygens mission [1-4], giving information about the icy moon interior, and the existence of a plausibly inhabited global ocean. The plume is a mixture of gas, sub-micrometer to micrometer ice, and non-ice particles, expanding into space from vents in the Tiger Stripes region [5]. Collecting plume’s ice particles for signs of Life is a fundamental objective of future fly-by missions to Enceladus, and other icy moons, e.g., Europa, where icy plumes could exist. However, understanding particle collection on high-speed flybys through a plume environment is a challenging task. To address the above, in collaboration with the Applied Physics Laboratory (APL), we have been testing the collection of impact-generated ice grains from simulated ice plumes at the NASA Ames Vertical GunRange (AVGR) facility [e.g., 6-7].Of particular interest is the alteration of organic material in the particles during the high-speed collection process. Any such alteration could degrade the ability of instruments to detect biomarkers in the samples collected. An experimental and theoretical understanding of the organic alteration as a function of collection speed could be used to unravel these effects. Methods: Plumes of -170°C ice particles traveling at an initial speed of 2 – 3 km/s were created by shooting 3-mm hollow Aluminum (Al) projectiles (up to 6 km/s) at liquid-nitrogen-cooled ice targets of synthetic seawater (SSW). An Al witness foil is positioned to determine particle size, and ice particle impact speed is determined by high-speed video. The ice particles smash and sublimate on impact leaving salt residue, dents, and pits on the Al witness foil. We characterized Ice grains type, abundance, density, shape, and distribution caliper (Ferret)diameter via image pattern recognition analysis (ImageJ Software) of still camera photographs of the Al target. Results: Our hyper-velocity impact experiments generated an Enceladus plume analog with an ice particle mean diameter within the particle size distribution (i.e., 2 micrometers to 50 micrometers) as determined by Cassini’s multiple instruments [8]. Simulated impact speed ranged0.2 km/s to 1-2 km/s. The continued experimental production of high-velocity, micrometer-sized ice grains is underway at the AVGR. The relevance of ice particle generation is multifold, so are its applications. These include testing for fragmentation of molecular organics to interpret Cassini’s data (e.g., Cassini Data Analysis Program) and studies of forwarding contamination (a planetary protection issue).

Rosalba Bonaccorsi↗
DOE OSTI2023

Single-Point Extrapolation to the Complete Basis Set Limit through Deep Learning

Machine learning (ML) offers an attractive method for making predictions about molecular systems while circumventing the need to run expensive electronic structure calculations. Once trained on ab initio data, the promise of ML is to deliver accurate predictions of molecular properties that were previously computationally infeasible. In this work, we develop and train a graph neural network model to correct the basis set incompleteness error (BSIE) between a small and large basis set at the RHF and B3LYP levels of theory. Our results show that, when compared to fitting to the total potential, an ML model fitted to correct the BSIE is better at generalizing to systems not seen during training. We test this ability by training on single molecules while evaluating on molecular complexes. We also show that ensemble models yield better behaved potentials in situations where the training data is insufficient. However, even when only fitting to the BSIE, acceptable performance is only achieved when the training data sufficiently resemble the systems one wants to make predictions on. As a result, the test error of the final model trained to predict the difference between the cc-pVDZ and cc-pV5Z potential is 0.184 kcal/mol for the B3LYP density functional, and the ensemble model accurately reproduces the large basis set interaction energy curves on the S66x8 dataset.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Dimensionally reduced machine learning model for predicting single component octanol–water partition coefficients

Abstract MF-LOGP, a new method for determining a single component octanol–water partition coefficients ( $$LogP$$ LogP ) is presented which uses molecular formula as the only input. Octanol–water partition coefficients are useful in many applications, ranging from environmental fate and drug delivery. Currently, partition coefficients are either experimentally measured or predicted as a function of structural fragments, topological descriptors, or thermodynamic properties known or calculated from precise molecular structures. The MF-LOGP method presented here differs from classical methods as it does not require any structural information and uses molecular formula as the sole model input. MF-LOGP is therefore useful for situations in which the structure is unknown or where the use of a low dimensional, easily automatable, and computationally inexpensive calculations is required. MF-LOGP is a random forest algorithm that is trained and tested on 15,377 data points, using 10 features derived from the molecular formula to make $$LogP$$ LogP predictions. Using an independent validation set of 2713 data points, MF-LOGP was found to have an average $$RMSE$$ RMSE = 0.77 ± 0.007, $$MAE$$ MAE = 0.52 ± 0.003, and $${R}^{2}$$ R 2 = 0.83 ± 0.003. This performance fell within the spectrum of performances reported in the published literature for conventional higher dimensional models ( $$RMSE$$ RMSE = 0.42–1.54, $$MAE$$ MAE = 0.09–1.07, and $${R}^{2}$$ R 2 = 0.32–0.95). Compared with existing models, MF-LOGP requires a maximum of ten features and no structural information, thereby providing a practical and yet predictive tool. The development of MF-LOGP provides the groundwork for development of more physical prediction models leveraging big data analytical methods or complex multicomponent mixtures. Graphical Abstract

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1990

The circumstellar environment of TMR-1 - A young, low-mass star in the Taurus molecular ring

Near-infrared camera and Owens Valley millimeter interferometer data are presented that reveal the circumstellar environment of TMR-1 on scales of roughly 1000 AU. TMR-1 is a deeply embedded, young, low-mass star located in a rotating ring of material in the TMC-1/Heiles Cloud 2 region of the Taurus molecular cloud. The stellar wind cavity, as outlined by the extended infrared continuum emission at 2.2 microns, overlaps with the redshifted outflow detected in the (C-12)O data. High-density circumstellar material is seen in (C-13)O in emission and at 2.2 microns in absorption. The morphology suggests the high-density gas may either be part of a 1000 AU disk or may represent infalling material from the molecular cloud core. TMR-1 appears to be in an early wind-clearing phase of protostar formation.

Terebey, S.↗
NASA NTRS1990

A model of the diffuse galactic gamma ray emission

The galaxy was observed to be a source of high energy gamma rays as shown by the two successful satellite experiments, SAS-2 and COS-B. It is generally understood that these diffuse gamma rays result from interactions between energetic cosmic rays and interstellar gas. This work makes use of the most recent data on the distribution of atomic and molecular hydrogen in the galaxy along with new estimates of gamma ray production functions to model the diffuse galactic gamma ray emission. The model allows various spatial distributions for cosmic rays in the Galaxy including non-axisymmetric ones. In the light of the expected data from EGRET (Energetic Gamma-Ray Experiment Telescope), an improved model of cosmic ray-matter-gamma ray interaction will provide new insights into the distribution of cosmic rays and the strength of its coupling to matter.

Sreekumar, Parameswaran↗
DOE OSTI2021

Comprehensive Assessment of the Accuracy of the Ideal Adsorbed Solution Theory for Predicting Binary Adsorption of Gas Mixtures in Porous Materials

Quantifying the adsorption of chemical mixtures in porous adsorbents is critical to developing these materials for useful separation applications. The ideal adsorbed solution theory (IAST) is the most widely applied mixing theory for predicting mixture adsorption using single-component adsorption data, but a perceived lack of experimental data has limited previous efforts to explore the accuracy of IAST in a systematic way. In this paper, we take advantage of a large collection of binary experimental data for gas adsorption that became available recently to tackle this issue. Specifically, we identify more than 400 examples in which binary adsorption data and single-component data are available in the same publication and apply IAST to all these examples. This analysis includes experimental data from 63 gas mixtures of 37 different molecular species and 174 different adsorbents. In addition to being the most systematic evaluation to date of the accuracy of IAST for gas adsorption, these data will be valuable for future efforts to test or develop mixing theories that improve upon IAST.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1981

InSb heterodyne receivers for submillimeter astronomy

InSb hot electron bolometer mixer receivers have been developed for submillimeter line studies of the interstellar medium up to about 500 GHz. The receivers have been used aboard the NASA Kuiper Airborne Observatory which is transported to about 12,000 km by a C141 aircraft. Data have been obtained on new interstellar lines (such as the ground-state fine structure transition of atomic carbon at 492 GHz) and such molecular transitions as carbon monoxide and water. Other data were obtained at ground level using the 5-cm Hale telescope at Mount Palomar and the NASA Infrared Telescope facility at Mauna Kea, HI. The heterodyne bolometers have reached noise temperatures of less than 400 K at all frequencies to 500 GHz.

Phillips, T. G.↗
NASA NTRS1985

Cometary impacts, molecular clouds, and the motion of the sun perpendicular to the galactic plane

The stochastic nature of the mass extinction model of Rampino and Stothers (1984), based on the vertical oscillation of the solar system about the plane of the Galaxy, can accommodate a few events with large phase discrepancies. The degree of modulation is crucial in that it depends on the scale height of the population of molecular clouds relative to the amplitude of the solar system and tends to zero if this ratio is large and encounters are entirely random. Here data are presented here from CO surveys of molecular clouds both within and beyond the solar circle which permit explicit calculation of the strength of the modulation. The cloud layer near the sun it too extended and, as a consequence, the modulation of cloud encounters is too weak for a statistically significant period to be extracted from the nine extinctions analyzed by Rampino and Stothers.

Thaddeus, P.↗
DOE OSTI2020

Analysis of the time-of-flight neutron scattering cross-section data for light water measured at the SEQUOIA spectrometer, Spallation Neutron Source (SNS)

Thermal neutron scattering cross-section data for light water available in the major nuclear data libraries observes significant differences especially at reactor operating temperatures. During the past few years there has been a renewed interest in reviewing the existing thermal scattering models and generating more accurate and reliable thermal scattering cross sections using existing experimental data and in some cases based on Molecular Dynamics (MD) simulations. There is a need for performing new time-of-flight experiments at high temperatures and pressures, to have a better understanding of the physics involved in the scattering process that could help improve the existing TSL data.Lack of experimental thermal scattering data for light water at high temperatures led to a new measurement campaign within the INSIDER project at the Institut de radioprotection et de sûreté nucléaire (IRSN). Double differential scattering cross section for light water have been measured at the SEQUOIA spectrometer based at the Spallation Neutron Source (SNS), Oak Ridge National Laboratory, United States. Several measurements have been carried out at different temperatures and pressures corresponding to liquid light water. Measurements at five different incident neutron energies Ei (8, 60, 160, 280 and 800 meV) have been carried out to help exploring different regions of the frequency spectrum. This paper presents the analysis of the dynamic structure factor and the derived frequency spectrum of light water. The analysis of the experimental data would provide one with better confidence, the behavior of thermal scattering cross sections for light water at high temperatures, knowledge of which is very important for the design of novel reactors as well as existing pressurized water reactors.

Jaiswal, V↗
NASA NTRS1993

Biological Information Signal Processor

Biological Information Signal Processor (BISP) is computing system analyzing data on deoxyribonucleic acid (DNA) sequences for molecular genetic analysis. Includes coprocessors, specialized microprocessors complementing present and future computers by performing rapidly most-time-consuming DNA-sequence-analyzing functions, establishing relationships (alignments) between both global sequences and defining patterns in multiple sequences. Also includes state-of-art software and data-base systems on both conventional and parallel computer systems to augment analytical abilities of developmental coprocessors.

Chow, Edward T.↗