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Results for “Chemistry diagnostics”

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
DOE OSTI2021

Development of the materials analysis and particle probe for Proto-MPEX

The Prototype Material Plasma Exposure eXperiment (Proto-MPEX) is a linear plasma device being used in plasma source research and development (R&D) for the proposed MPEX. Once the R&D is completed, this device can also be used to perform plasma–material interaction studies. To perform these studies, a new materials analysis and particle probe (MAPP) has been constructed. The MAPP’s components are a sample holder and manipulator and a custom vacuum chamber with ports to facilitate surface chemistry diagnostics. The MAPP’s overall design enables rapid sample turnaround and in vacuo surface characterization. The surface analysis vacuum chamber has ports for x-ray photoelectron spectroscopy, thermal desorption spectroscopy, back-scatter ion scattering spectroscopy, forward-scatter ion scattering spectroscopy, and direct recoil spectroscopy. The sample manipulator and holder is a Lesker/UHV Multi-Centre Analytical Stage, which is used to place the samples in the exposure region of the Proto-MPEX or the analysis position in the MAPP vacuum chamber. The sample holder has a heating capability of up to 1200 °C for heated exposure and for desorption studies. In this work, we present the MAPP’s design and the first tungsten sample exposure with ex situ analysis that shows a surface deposition layer on the exposed target, highlighting the need for additional in situ measurements on the Proto-MPEX.

Beers, C. J. (ORCID:0000000150985459)↗
DOE OSTI2025

A Comprehensive Chemistry Evaluation and Diagnostics Package for E3SM – ChemDyg Version 1.1.0

The Chemistry Evaluation and Diagnostics Package (ChemDyg) is an open-source tool designed for the Energy Exascale Earth System Model (E3SM) developed by the U.S. Department of Energy. ChemDyg facilitates routine evaluation, tailored development, and in-depth analysis of atmospheric chemistry through its modular architecture, allowing users to compare model outputs with observational data. Version 1.1.0 introduces a robust set of diagnostic capabilities, including climatology, time evolution of key tracers, diurnal and annual cycle analyses, and extensive budget diagnostics. These features help identify model discrepancies and enhance the representation of atmospheric chemistry in E3SM. Each self-contained diagnostic set includes dedicated scripts and documentation for ease of use. The interactive HTML output improves data accessibility, accelerating chemistry model development. Additionally, ChemDyg's flexible framework allows for customization, enabling users to create unique diagnostic sets for specific scientific contributions.

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

Hydrogen and Deuterium Reactivity with Carbon Surface Impurities on the TPBAR Getter Ni Plate Studied in situ with Environmental XPS

Tritium for the U.S. Department of Energy’s Tritium Readiness Program is produced in tritium-producing burnable absorber rods (TPBARs) inserted into light-water nuclear reactors. The rods are stainless-steel-clad tubes with a permeation barrier coating and internal components. The internal components have been designed and selected to produce and retain tritium. The TPBAR incorporates a Ni-plated Zircaloy-4 getter tube to capture tritium and prevent it from reaching the rod cladding and permeating into the environment. The role of the Ni coating is to protect the Zircaloy-4 getter from oxidation while allowing for maximum tritium permeability. Ubiquitous surface impurities on the Ni, such as carbon, could limit its protective functionality and permeability if they exist in relatively large concentrations. The reactivity of impurity carbon with permeating tritium can also result in tritiated hydrocarbon impurities on the gas phase. The goal of this work is to determine quantitatively the chemical state and reactivity of potential Ni coating impurities in actual TPBAR getter samples. Using Environmental X-ray Photoelectron Spectroscopy (eXPS), a very sensitive gas/surface chemistry diagnostic, we reveal in situ the source and evolution of carbon on the Ni surface at different hydrogen and deuterium pressure conditions, and how carbon reactivity may result in hydrocarbon gas-evolution at application-relevant temperatures.

36 MATERIALS SCIENCE↗
NASA NTRS2010

Using Transport Diagnostics to Understand Chemistry Climate Model Ozone Simulations

We demonstrate how observations of N2O and mean age in the tropical and midlatitude lower stratosphere (LS) can be used to identify realistic transport in models. The results are applied to 15 Chemistry Climate Models (CCMs) participating in the 2010 WMO assessment. Comparison of the observed and simulated N2O/mean age relationship identifies models with fast or slow circulations and reveals details of model ascent and tropical isolation. The use of this process-oriented N2O/mean age diagnostic identifies models with compensating transport deficiencies that produce fortuitous agreement with mean age. We compare the diagnosed model transport behavior with a model's ability to produce realistic LS O3 profiles in the tropics and midlatitudes. Models with the greatest tropical transport problems show the poorest agreement with observations. Models with the most realistic LS transport agree more closely with LS observations and each other. We incorporate the results of the chemistry evaluations in the SPARC CCMVal Report (2010) to explain the range of CCM predictions for the return-to-1980 dates for global (60 S-60 N) and Antarctic column ozone. Later (earlier) Antarctic return dates are generally correlated to higher (lower) vortex Cl(sub y) levels in the LS, and vortex Cl(sub y) is generally correlated with the model's circulation although model Cl(sub y) chemistry or Cl(sub y) conservation can have a significant effect. In both regions, models that have good LS transport produce a smaller range of predictions for the return-to-1980 ozone values. This study suggests that the current range of predicted return dates is unnecessarily large due to identifiable model transport deficiencies.

Strahan, S. E.↗
NASA NTRS1993

Laser flash photolysis studies of atmospheric free radical chemistry using optical diagnostic techniques

Some recent studies carried out in our laboratory are described where laser flash photolytic production of reactant free radicals has been combined with reactant and/or product detection using time-resolved optical techniques to investigate the kinetics and mechanisms of important atmospheric chemical reactions. Discussed are (1) a study of the radical-radical reaction O + BrO yields Br + O2 where two photolysis lasers are employed to prepare the reaction mixture and where the reactants O and BrO are monitored simultaneously using atomic resonance fluorescence to detect O and multipass UV absorption to detect BrO; (2) a study of the reaction of atomic chlorine with dimethylsulfide (CH3SCH3) where atomic resonance fluorescence detection of Cl is employed to elucidate the kinetics and tunable diode laser absorption spectroscopy is employed to investigate the HCl product yield; and (3) a study of the aqueous phase chemistry of Cl2(-) radicals where longpath UV absorption spectroscopy is employed to investigate the kinetics of the Cl2(-) + H2O reaction.

Wine, Paul H.↗
NASA NTRS2001

Spectroscopic diagnostics of organic chemistry in the protostellar environment

A combination of astronomical observations, laboratory studies, and theoretical modelling is necessary to determine the organic chemistry of dense molecular clouds. We present spectroscopic evidence for the composition and evolution of organic molecules in protostellar environments. The principal reaction pathways to complex molecule formation by catalysis on dust grains and by reactions in the interstellar gas are described. Protostellar cores, where warming of dust has induced evaporation of icy grain mantles, are excellent sites in which to study the interaction between gas phase and grain-surface chemistries. We investigate the link between organics that are observed as direct products of grain surface reactions and those which are formed by secondary gas phase reactions of evaporated surface products. Theory predicts observable correlations between specific interstellar molecules, and also which new organics are viable for detection. We discuss recent infrared observations obtained with the Infrared Space Observatory, laboratory studies of organic molecules, theories of molecule formation, and summarise recent radioastronomical searches for various complex molecules such as ethers, azaheterocyclic compounds, and amino acids.

Ethers/analysis/chemical synthesis/chemistry↗
NASA NTRS2013

The Atmospheric Chemistry and Climate Model Intercomparison Project (ACCMIP): Overview and Description of Models, Simulations and Climate Diagnostics

The Atmospheric Chemistry and Climate Model Intercomparison Project (ACCMIP) consists of a series of time slice experiments targeting the long-term changes in atmospheric composition between 1850 and 2100, with the goal of documenting composition changes and the associated radiative forcing. In this overview paper, we introduce the ACCMIP activity, the various simulations performed (with a requested set of 14) and the associated model output. The 16 ACCMIP models have a wide range of horizontal and vertical resolutions, vertical extent, chemistry schemes and interaction with radiation and clouds. While anthropogenic and biomass burning emissions were specified for all time slices in the ACCMIP protocol, it is found that the natural emissions are responsible for a significant range across models, mostly in the case of ozone precursors. The analysis of selected present-day climate diagnostics (precipitation, temperature, specific humidity and zonal wind) reveals biases consistent with state-of-the-art climate models. The model-to- model comparison of changes in temperature, specific humidity and zonal wind between 1850 and 2000 and between 2000 and 2100 indicates mostly consistent results. However, models that are clear outliers are different enough from the other models to significantly affect their simulation of atmospheric chemistry.

humidity↗
NASA NTRS1984

Progress in optical parametric oscillators

It is pointed out that tunable coherent sources are very useful for many applications, including spectroscopy, chemistry, combustion diagnostics, and remote sensing. Compared with other tunable sources, optical parametric oscillators (OPO) offer the potential advantage of a wide wavelength operating range, which extends from 0.2 micron to 25 microns. The current status of OPO is examined, taking into account mainly advances made during the last decade. Attention is given to early LiNbO3 parametric oscillators, problems which have prevented wide use of parametric oscillators, the demonstration of OPO's using urea and AgGaS2, progress related to picosecond OPO's, a breakthrough in nanosecond parametric oscillators, the first demonstration of a waveguide and fiber parametric amplification and generation, the importance of chalcopyrite crystals, and theoretical work performed with the aim to understand the factors affecting the parametric oscillator performance.

Fan, Y. X.↗
NASA NTRS2012

Modeling and Observations of the Response of Tropical Tropospheric Ozone to ENSO

The El Nino-Southern Oscillation (ENSO) is the dominant mode of tropical variability on interannual time scales. ENSO appears to extend its influence into the chemical composition of the tropical troposphere, Recent results have revealed an ENSO induced wave-1 anomaly in observed tropical tropospheric column ozone, This results in a dipole over the western and eastern tropical Pacific, whereby differencing the two regions produces an ozone anomaly with an extremely high correlation to the Nino 3.4 Index. We have successfully reproduced this result using the Goddard Earth Observing System Version 5 (GEOS-5) general circulation model coupled to a comprehensive stratospheric and tropospheric chemical mechanism forced with observed sea surface temperatures over the past 25 years, An examination of the modeled ozone field reveals the vertical contributions of tropospheric ozone to the column over the western and eastern Pacific region, We will show targeted comparisons with SHADOZ ozonesondes over these regions to provide insight into the vertical structure. Also, comparisons with NASA's Aura satellite Microwave Limb Sounder (MLS) and Tropospheric Emissions Spectrometer (TES) instruments and other appropriate data sets will be shown. In addition, the water vapor response to ENSO will be compared to help illuminate its role relative to dynamics in impacting ozone concentrations. These results indicate that the tropospheric ozone response to ENSO is potentially a very useful chemistry-climate diagnostic and should be considered in future modeling assessments.

Oman, L. D.↗
NASA NTRS2003

Numerical Simulations and Diagnostic Studies Relating Meteorology To Atmospheric Chemistry during TRACE-P

The Florida State University (FSU) team participated extensively in the pre-mission planning for TRACE-P through meetings, telephone calls, and e-mails. During Spring 2001, Prof. Fuelberg served as DC-8 Mission Meteorologist during the field campaign. He prepared meteorological guidance for each flight of the DC-8 and flew on each mission. After the field phase, FSU prepared various meteorological products, included backward air trajectories, for each flight of the DC-8 and P-3B. These were posted on the FSU and NASA-GTE web sites for use by all the Science Team. During the two-year post mission period, FSU conducted research relating meteorology to atmospheric chemistry during TRACE-P. This led to three journal articles in the Journal of Geophysical Research. FSU personnel were the lead authors on each of these articles. Abstracts of these articles are attached. In addition, the FSU team collaborated with other members of the TRACE-P Science Team to incorporate meteorological factors into their research. A list of publications resulting from these interactions is included.

Fuelberg, Henry E.↗
DOE OSTI2025

Multiscale modeling and laser diagnostics to reveal non-equilibrium reaction chemistry at a plasma-liquid interface

Low-temperature, atmospheric-pressure plasmas in contact with liquid are at the core of a wide range of applications including water treatment, medicine, materials synthesis, and chemical transformation. In general, plasma-liquid processes are scientifically compelling because reactivity can be produced without a catalyst, in relatively inert molecules, such as air or nitrogen and liquid water, in their native states at ambient conditions. However, reactions at a plasma-liquid interface are extremely complex, occurring at a multiphase, gas-liquid boundary where excited or dissociate gaseous species dissolve and react with solution-phase species, and unique reaction pathways are induced by non-equilibrium chemistry. In particular, detailed knowledge of the physical and chemical processes, including what species are produced in the gas phase and how these species are subsequently transported across and react near the interfacial region, remains largely unanswered. In this project, modeling of the non-equilibrium reaction chemistry at the interface of low-temperature, atmospheric-pressure plasmas and liquid water is developed, supported by advanced laser diagnostics.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Plasma Assisted Combustion and Chemical Processing: Chapter 9 - Plasma Diagnostics

Plasma dynamics and chemistry have a broad range of timescales from picoseconds to milliseconds. In addition, it involves nonequilibrium energy transfer between electrons, ions, electronically and vibrationally excited states, radicals, intermediate species, and reactants and products as well as surface charges and chemistry. To understand plasma physics and chemistry, it is essential to conduct time and space resolved, quantitative detection of nonequilibrium temperature distributions, electron energy and number density, electric field, and species concentrations. There are enormous publications and review articles on this subject. The focus of this chapter is to be placed on the most recent progress in gas phase plasma properties and chemistry, especially on optical emission spectroscopy, laser absorption spectroscopy, Faraday rotational spectroscopy, Raman and Thompson scattering, femtosecond and picosecond (fs/ps) coherent anti-Stokes Raman scattering (CARS) spectroscopy, and electric field-induced second harmonic generation methods.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Identifying Critical Electrode Metrics for Efficient, Selective CO 2 Electrochemical Conversion

Low-temperature electrochemical CO 2 reduction (CO 2 R) in zero-gap membrane electrode assembly (MEA) reactors presents a scalable route to fuels and carbon utilization. However, performance at industrially relevant current densities hinges on mesoscale catalyst layer integration, particularly at the ionomer|catalyst interface. Here, we demonstrate a generalizable in situ electrochemical impedance spectroscopy (EIS) method. We utilize this technique to decouple electrode-level parameters that are correlated to the overall MEA performance. By performing this ex situ EIS method on CO 2 -to-CO catalyst-coated membranes with systematically varied ionomer-to-catalyst (I:C) ratios, we reveal a pronounced dependence of performance, ion transport resistance, and catalyst utilization on the I:C ratio as well as the electrode conditioning. We demonstrate that an optimal I:C ratio exists at which ion transport resistance is minimized and Faradaic efficiency for CO production is maximized. Beyond the electrodes examined, here we compare ion transport resistance to MEA selectivity/Faradaic efficiency obtained in prior studies, revealing a clear correlation between the two. These results suggest that ion transport resistance within the catalyst layer may be a quantitative predictor of MEA performance which underscores the importance of mesoscale integration in achieving scalable CO 2 R technologies.

08 HYDROGEN↗
DOE OSTI2020

Into the UV: A Precise Transmission Spectrum of HAT-P-41b Using Hubble’s WFC3/UVIS G280 Grism

The ultraviolet–visible wavelength range holds critical spectral diagnostics for the chemistry and physics at work in planetary atmospheres. To date, time-series studies of exoplanets to characterize their atmospheres have relied on several combinations of modes on the Hubble Space Telescope’s STIS/COS instruments to access this wavelength regime. Here for the first time, we apply the Hubble WFC3/UVIS G280 grism mode to obtain exoplanet spectroscopy from 200 to 800 nm in a single observation. We test the G280 grism mode on the hot Jupiter HAT-P-41b over two consecutive transits to determine its viability for the characterization of exoplanet atmospheres. We obtain a broadband transit depth precision of 29–33 ppm and a precision of on average 200 ppm in 10 nm spectroscopic bins. Spectral information from the G280 grism can be extracted from both the positive and negative first-order spectra, resulting in a 60% increase in the measurable flux. Additionally, the first Hubble Space Telescope orbit can be fully utilized in the time-series analysis. We present detailed extraction and reduction methods for use by future investigations with this mode, testing multiple techniques. We find the results to be fully consistent with STIS measurements of HAT-P-41b from 310 to 800 nm, with the G280 results representing a more observationally efficient and precise spectrum. HAT-P-41b’s transmission spectrum is best fit with a model with T {sub eq} = 2091 K, high metallicity, and significant scattering and cloud opacity. With these first-of-their-kind observations, we demonstrate that WFC3/UVIS G280 is a powerful new tool to obtain UV–optical spectra of exoplanet atmospheres, adding to the UV legacy of Hubble and complementing future observations with the James Webb Space Telescope.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1995

Organic molecules in the gas phase of dense interstellar clouds

Since a previous Committee on Space Research (COSPAR) review on this subject, the number of molecular species identified by astronomers in dense interstellar clouds or in the envelopes expelled by evolved stars has grown from about eighty to approximately one hundred. Recent detections in stellar envelopes include the radical CP, the second phosphorus-containing astronomical molecule; SiN, the first astronomical molecule with a Si-N bond; and the HCCN radical. In the dense interstellar clouds recent detections or verifications of previous possible identifications include the H3O(+) ion, which is a critical intermediary in the production of H2O and O2; the CCO radical, which is isoelectronic with HCCN; the SO(+) ion, which appears to be diagnostic of shock chemistry; two new isomers of cyanoacetylene, HCCNC and CCCNH; and the two cumulenes H2C3 and H2C4. Some recent work is also described on the mapping of interstellar clouds in multiple molecular transitions in order to separate variations in chemical abundance from gradients in physical parameters.

Irvine, W. M.↗
NASA NTRS1999

Models and Measurements Intercomparison 2

Models and Measurement Intercomparison II (MM II) summarizes the intercomparison of results from model simulations and observations of stratospheric species. Representatives from twenty-three modeling groups using twenty-nine models participated in these MM II exercises between 1996 and 1999. Twelve of the models were two- dimensional zonal-mean models while seventeen were three-dimensional models. This was an international effort as seven were from outside the United States. Six transport experiments and five chemistry experiments were designed for various models. Models participating in the transport experiments performed simulations of chemically inert tracers providing diagnostics for transport. The chemistry experiments involved simulating the distributions of chemically active trace cases including ozone. The model run conditions for dynamics and chemistry were prescribed in order to minimize the factors that caused differences in the models. The report includes a critical review of the results by the participants and a discussion of the causes of differences between modeled and measured results as well as between results from different models, A sizable effort went into preparation of the database of the observations. This included a new climatology for ozone. The report should help in evaluating the results from various predictive models for assessing humankind perturbations of the stratosphere.

Park, Jae H.↗