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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 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS2003

Dissociative Ionization and Product Distributions of Benzene and Pyridine by Electron Impact

We report a theoretical study of the dissociative ionization (DI) and product distributions of benzene (C6H6) and pyridine (C5H5N) from their low-lying ionization channels. Our approach makes use of the fact that electronic motion is much faster than nuclear motion allowing DI to be treated as a two-step process. The first step is the electron-impact ionization resulting in an ion with the same nuclear geometry as the neutral molecule. In the second step, the nuclei relax from the initial geometry and undergo unimolecular dissociation. For the ionization process we use the improved binary-encounter dipole (iBED) model [W.M. Huo, Phys. Rev. A64,042719-I (2001)]. For the unimolecular dissociation, we use multiconfigurational self-consistent field (MCSCF) methods to determine the steepest descent pathways to the possible product channels. More accurate methods are then used to obtain better energetics of the paths which are used to determine unimolecular dissociation probabilities and product distributions. Our analysis of the dissociation products and the thresholds of their productions for benzene are compared with the recent dissociative photoionization meausurements of benzene by Feng et al. [R. Feng, G. Cooper, C.E. Brion, J. Electron Spectrosc. Relat. Phenom. 123,211 (2002)] and the dissociative photoionization measurements of pyridine by Tixier et al. [S. Tixier, G. Cooper, R. Feng, C.E. Brion, J. Electron Spectrosc. Relat. Phenom. 123,185 (2002)] using dipole (e,e+ion) coincidence spectroscopy.

Dateo, Christopher E.↗
NASA NTRS2013

The Version 8.6 SBUV Ozone Data Record: An Overview

Under a NASA program to produce long-term data records from instruments on multiple satellites, data from a series of nine Solar Backscatter Ultraviolet (SBUV and SBUV2) instruments have been re-processed to create a coherent ozone time series. Data from the BUV instrument on Nimbus 4, SBUV on Nimbus 7, and SBUV2 instruments on NOAA 9, 11, 14, 16, 17, 18, and 19 covering the period 1970-1972 and 1979-2011 were used to create a long-term data set. The goal is an ozone Earth Science Data Record - a consistent, calibrated ozone time series that can be used for trend analyses and other studies. In order to create this ozone data set, the radiances were adjusted and used to re-process the entire data records for each of the nine instruments. Inter-instrument comparisons during periods of overlap as well as comparisons with data from other satellite and ground-based instruments were used to evaluate the consistency of the record and make calibration adjustments as needed. Additional improvements in this version 8.6 processing included the use of the Brion, Daumont, and Malicet ozone cross sections, and a cloud-height climatology derived from Aura OMI measurements. Validation of the re-processed ozone shows that total column ozone is consistent with the Brewer Dobson network to within about 1 for the new time series. Comparisons with MLS, SAGE, sondes, and lidar show that ozone at individual levels in the stratosphere is generally consistent to within 5 percent.

ozone↗
NASA NTRS1986

Low defect densities in molecular beam epitaxial GaAs achieved by isoelectronic In doping

A study has been made of the effects of adding small amounts of In (0.2-1.2 pct) to GaAs grown by molecular beam epitaxy. The density of four electron traps decreases in concentration by an order of magnitude, and the peak intensities of prominent emissions in the excitonic spectra are reduced with increase in In content. Based on the higher surface migration rate of In, compared to Ga, at the growth temperatures it is apparent that the traps and the excitonic transitions are related to point defects. This agrees with earlier observations by Briones and Collins (1982) and Skromme et al. (1985).

Bhattacharya, P. K.↗
NASA NTRS1994

High-resolution oscillator strength measurements for the A(v') - X(0) bands of carbon monoxide with 11 less than or equal to v' less than or equal to 14

Band oscillator strengths (f-values) for four bands of the Fourth Positive system (A (1)Pi - Chi(sup 1) Sigma(+)) of CO have been determined from high-resolution (lambda/Delta lambda approximately equal to 150,000) absorption spectra. The bands, (14, 0) through (11, 0), are at wavelengths between 121 and 127 nm. Our f-values for the (11, 0) and (12, 0) bands support those of Chan, Cooper, & Brion (1993), which have been shown to be consistent with observations of CO in the clouds in the line of sight to zeta Oph. Our f-values for the (13, 0) and (14, 0) bands are the first directly measured values for these bands.

Smith, Peter L.↗
NASA NTRS2011

A New SBUV Ozone Profile Time Series

Under NASA's MEaSUREs program for creating long term multi-instrument data sets, our group at Goddard has re-processed ozone profile data from a series of SBUV instruments. We have processed data from the Nimbus 7 SBUV instrument (1979-1990) and data from SBUV/2 instruments on NOAA-9 (1985-1998), NOAA-11 (1989-1995), NOAA-16 (2001-2010), NOAA-17 (2002-2010), and NOAA-18 (2005-2010). This reprocessing uses the version 8 ozone profile algorithm but now uses the Brion, Daumont, and Malicet (BMD) ozone cross sections instead of the Bass and Paur cross sections. The new cross sections have much better resolution, and extended wavelength range, and a more consistent temperature dependence. The re-processing also uses an improved cloud height climatology based on the Raman cloud retrievals of OMI. Finally, the instrument-to-instrument calibration is set using matched scenes so that ozone diurnal variation in the upper stratosphere does not alias into the ozone trands. Where there is no instrument overlap, SAGE and MLS are used to estimate calibration offsets. Preliminary analysis shows a more coherent time series as a function of altitude. The net effect on profile total column ozone is on average an absolute reduction of about one percent. Comparisons with ground-based systems are significantly better at high latitudes.

McPeters, Richard↗
NASA NTRS2010

The Effect of New Ozone Cross Sections Applied to SBUV and TOMS Retrievals

The ozone cross sections as measured by Bass and Paur have been used for processing of SBUV and TOMS data since 1986. While these cross sections were a big improvement over those previously available, there were known minor problems with accuracy for wavelengths longward of 330 nm and with the temperature dependance. Today's requirements to separate stratospheric ozone from tropospheric ozone and for the derivation of minor species such as BrO and N02 place stringent new requirements on the accuracy needed. The ozone cross section measurements of Brion, Daumont, and Malicet (BDM) are being considered for use in UV-based ozone retrievals. They have much better resolution, an extended wavelength range, and a more consistent temperature dependance. Tests show that BDM retrievals exhibit lower retrieval residuals in the satellite data; i.e., they explain our measured atmospheric radiances more accurately. Total column ozone retrieved by the TOMS instruments is about 1.5% higher than before. Ozone profiles retrieved from SBUV using the new cross sections are lower in the upper stratosphere and higher in the lower stratosphere and troposphere.

McPeters, Richard D.↗
NASA NTRS2012

A 40 Year Time Series of SBUV Observations: the Version 8.6 Processing

Under a NASA program to produce long term data records from instruments on multiple satellites (MEaSUREs), data from a series of eight SBUV and SBUV 12 instruments have been reprocessed to create a 40 year long ozone time series. Data from the Nimbus 4 BUV, Nimbus 7 SBUV, and SBUV/2 instruments on NOAA 9, 11, 14, 16, 17, and 18 were used covering the period 1970 to 1972 and 1979 to the present. In past analyses an ozone time series was created from these instruments by adjusting ozone itself, instrument by instrument, for consistency during overlap periods. In the version 8.6 processing adjustments were made to the radiance calibration of each instrument to maintain a consistent calibration over the entire time series. Data for all eight instruments were then reprocessed using the adjusted radiances. Reprocessing is necessary to produce an accurate latitude dependence. Other improvements incorporated in version 8.6 included the use of the ozone cross sections of Brion, Daumont, and Malicet, and the use of a cloud height climatology derived from Aura OMI measurements. The new cross sections have a more accurate temperature dependence than the cross sections previously used. The OMI-based cloud heights account for the penetration of UV into the upper layers of clouds. The consistency of the version 8.6 time series was evaluated by intra-instrument comparisons during overlap periods, comparisons with ground-based instruments, and comparisons with measurements made by instruments on other satellites such as SAGE II and UARS MLS. These comparisons show that for the instruments on NOAA 16, 17 and 18, the instrument calibrations were remarkably stable and consistent from instrument to instrument. The data record from the Nimbus 7 SBUV was also very stable, and SAGE and ground-based comparisons show that the' calibration was consistent with measurements made years laterby the NOAA 16 instrument. The calibrations of the SBUV/2 instruments on NOAA 9, 11, and 14 were more of a problem. The rapidly drifting orbits of these satellites resulted in relative time and altitude dependent differences that are significant. Despite these problems, total column ozone appears to be consistent to better than 1% over the entire time series, while the ozone vertical distribution is consistent to approximately 5%.

McPeters, Richard↗
NASA NTRS2016

Absorption Cross-Sections of Ozone in the Ultraviolet and Visible Spectral Regions: Status report 2015

The activity Absorption Cross-Sections of Ozone (ACSO) started in 2008 as a joint initiative of the International Ozone Commission (IO3C), the World Meteorological Organization (WMO) and the IGACO (Integrated Global Atmospheric Chemistry Observations) O3/UV subgroup to study, evaluate, and recommend the most suitable ozone absorption cross-section laboratory data to be used in atmospheric ozone measurements. The evaluation was basically restricted to ozone absorption cross-sections in the UV range with particular focus on the Huggins band. Up until now, the data of Bass and Paur published in 1985 (BP, 1985) are still officially recommended for such measurements. During the last decade it became obvious that BP (1985) cross-section data have deficits for use in advanced space-borne ozone measurements. At the same time, it was recognized that the origin of systematic differences in ground-based measurements of ozone required further investigation, in particular whether the BP (1985) cross-section data might contribute to these differences. In ACSO, different sets of laboratory ozone absorption cross-section data (including their dependence on temperature) of the group of Reims (France) (Brion et al., 1993, 1998, 1992, 1995, abbreviated as BDM, 1995) and those of Serdyuchenko et al. (2014), and Gorshelev et al. (2014), (abbreviated as SER, 2014) were examined for use in atmospheric ozone measurements in the Huggins band. In conclusion, ACSO recommends:(a) The spectroscopic data of BP (1985) should no longer be used for retrieval of atmospheric ozone measurements.(b) For retrieval of ground-based instruments of total ozone and ozone profile measurements by the Umkehr method performed by Brewer and Dobson instruments data of SER (2014) are recommended to be used. When SER (2014) is used, the difference between total ozone measurements of Brewer and Dobson instruments are very small and the difference between Dobson measurements at AD and CD wavelength pairs are diminished.(c) For ground-based Light Detection and Ranging (LIDAR) measurements the use of BDM (1995) or SER (2014) is recommended.(d) For satellite retrieval the presently widely used data of BDM (1995) should be used because SER (2014) seems less suitable for retrievals that use wavelengths close to 300 nm due to a deficiency in the signal-to-noise ratio in the SER (2014) dataset.The work of ACSO also showed: The need to continue laboratory cross-section measurements of ozone of highest quality. The importance of careful characterization of the uncertainties of the laboratory measurements. The need to extend the scope of such studies to other wavelength ranges (particularly to cover not only the Huggins band but also the comparison with the mid-infrared region). The need for regular cooperation of experts in spectral laboratory measurements and specialists in atmospheric (ozone) measurements.

Orphal, Johannes↗
DOE OSTI2024

Multiomic Network Analysis Identifies Dysregulated Neurobiological Pathways in Opioid Addiction

BACKGROUND: Opioid addiction is a worldwide public health crisis. In the United States, for example, opioids cause more drug overdose deaths than any other substance. However, opioid addiction treatments have limited efficacy, meaning that additional treatments are needed. METHODS: To help address this problem, we used network-based machine learning techniques to integrate results from genome-wide association studies of opioid use disorder and problematic prescription opioid misuse with transcriptomic, proteomic, and epigenetic data from the dorsolateral prefrontal cortex of people who died of opioid overdose and control individuals. RESULTS: Here we identified 211 highly interrelated genes identified by genome-wide association studies or dysregulation in the dorsolateral prefrontal cortex of people who died of opioid overdose that implicated the Akt, BDNF (brain-derived neurotrophic factor), and ERK (extracellular signal-regulated kinase) pathways, identifying 414 drugs targeting 48 of these opioid addiction–associated genes. Some of the identified drugs are approved to treat other substance use disorders or depression. CONCLUSIONS: Our synthesis of multiomics using a systems biology approach revealed key gene targets that could contribute to drug repurposing, genetics-informed addiction treatment, and future discovery.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Carbon-negative hydrogen: aqueous phase reforming (APR) of glycerol over NiPt bimetallic catalyst coupled with CO 2 sequestration

Herein we report the production of high-pressure (19.3 bar), carbon-negative hydrogen (H 2 ) from glycerol with a purity of 98.2 mol% H 2 , 1.8 mol% light hydrocarbons (mainly methane), and 400 ppm of CO. Aqueous phase reforming (APR) of 10 wt% glycerol solution was studied with a series of NiPt alumina bimetallic catalysts supported on alumina. The Ni 8 Pt 1 -450 catalyst had the highest hydrogen selectivity (95.6%) and the lowest alkanes selectivity (3.7%) of the tested catalysts. The hydrogen selectivity decreased in the order of Ni 8 Pt 1 -450 > Ni 8 Pt 1 -260 > Ni 1 Pt 1 -260 > Pt-260. The CO 2 was sequestered with CaO adsorbent which formed CaCO 3 . We measured the adsorption capacity of the CaO adsorbent at different temperatures. Life cycle analysis showed that the APR of glycerol coupled with CO 2 capture has net negative CO 2 equivalent greenhouse gas emissions. The CO 2 emissions are –9.9 kg CO 2 eq./kg H 2 and –50.1 kg CO 2 eq./kg H 2 when grid electricity and renewable electricity are used, respectively, and the CO 2 is allocated respectively to the mass of products produced. The cost of this H 2 (denoted as “green-emerald”) was estimated to be 2.4 USD per kg H 2 when grid electricity is used and 2.7 USD per kg H 2 when using renewable electricity. The cost of glycerol has the highest contribution of 1.71 USD per kg H 2 . As a result, participation in the carbon credit markets can further decrease the price of the produced H 2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Disentangling Sources of Gene Tree Discordance in Phylogenomic Data Sets: Testing Ancient Hybridizations in Amaranthaceae s.l

Gene tree discordance in large genomic data sets can be caused by evolutionary processes such as incomplete lineage sorting and hybridization, as well as model violation, and errors in data processing, orthology inference, and gene tree estimation. Species tree methods that identify and accommodate all sources of conflict are not available, but a combination of multiple approaches can help tease apart alternative sources of conflict. Here, using a phylotranscriptomic analysis in combination with reference genomes, we test a hypothesis of ancient hybridization events within the plant family Amaranthaceae s.l. that was previously supported by morphological, ecological, and Sanger-based molecular data. The data set included seven genomes and 88 transcriptomes, 17 generated for this study. We examined gene-tree discordance using coalescent-based species trees and network inference, gene tree discordance analyses, site pattern tests of introgression, topology tests, synteny analyses, and simulations. We found that a combination of processes might have generated the high levels of gene tree discordance in the backbone of Amaranthaceae s.l. Furthermore, we found evidence that three consecutive short internal branches produce anomalous trees contributing to the discordance. Overall, our results suggest that Amaranthaceae s.l. might be a product of an ancient and rapid lineage diversification, and remains, and probably will remain, unresolved. This work highlights the potential problems of identifiability associated with the sources of gene tree discordance including, in particular, phylogenetic network methods. Our results also demonstrate the importance of thoroughly testing for multiple sources of conflict in phylogenomic analyses, especially in the context of ancient, rapid radiations. We provide several recommendations for exploring conflicting signals in such situations.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Consequence Based Framework for Deployment of Cloud Solutions in the Digital Energy Transition

This study proposes a framework for evaluating cloud computing deployment in the electric sector, focusing on the digital transition of energy systems. It assesses the implications of cloud technology adoption, particularly in terms of security, operational resilience, and efficiency. The paper introduces a method for consequence-driven risk analysis, enabling utilities to prioritize and mitigate potential threats effectively. It also discusses the shared responsibility model in cloud computing, highlighting the need for collaborative security efforts. The research aims to provide utilities with a strategic assessment tool for cloud adoption, emphasizing the importance of security culture in enhancing cloud computing's role in critical infrastructure.

99 GENERAL AND MISCELLANEOUS↗