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At least 1,693 records · Page 94
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Potential Integration Between Residual Biogenic Process Resources and Green Hydrogen [Slides]

This presentation highlights previously published analysis on the use of off-gases from biomass pyrolysis processes towards energy utilities. The potential for use of pyrolysis off-gases in existing steam reformers for green hydrogen production is assessed. Impacts on various operations within a steam reforming system (with natural gas as the primary base feed) from the introduction of pyrolysis off-gases in various proportions are quantified to assess the feasibility of reusing existing industrial facilities with renewably sourced gases.

09 BIOMASS FUELS↗
DOE OSTI2022

Measurement of Helium and Xenon Knudsen permeability in graphite IG-11

Here, understanding the flow and diffusion (transport) of gases through nuclear graphite is of interest in both the prismatic and pebble bed high-temperature gas reactors (HTGRs), for normal operation and under accident conditions, for example, as related to graphite oxidation. Both the laminar and turbulent gaseous transport are of interest. It has also been noted that nuclear graphite can have pore sizes that can possibly lead to non-continuum transport, as the pore size can be comparable to the gaseous mean free path. We report measurements and analyzes of experiments performed with IG-11 graphite in the pressure range of 10 Pa to 14,700 Pa, 293 K, using Helium, and research grade xenon (99.999%), respectively. These values are in fair agreement with those reported for different graphites and gases by other investigators, but are also higher by six orders of magnitude than those reported for Kr permeability in a developmental very low permeability graphite-HXT-90. Our measured ratio of the Helium and Xenon permeabilities is about 4, different from $\sqrt{\frac{m_{Xe}}{m_{He}}}$ ≈ 5.72 that corresponds to diffuse reflection at the graphite surface for both gases. Simple analysis indicates that the two gases have slightly different accommodation coefficients (about 25%) with the graphite surface. However, there could also be other reasons, such as experimental uncertainties or the need for a more detailed analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Quantification of gas concentrations in NO/NO 2 /C 3 H 8 /NH 3 mixtures using machine learning

We employ machine learning to decode the composition of unknown gas mixtures from the output of an array of four electrochemical sensors. The sensors use metal oxide electrodes paired with a ceramic electrolyte, yttria-stabilized zirconia (YSZ), to produce voltage responses to the presence of gases in complex mixtures. The voltages from the sensor array serve as inputs to a machine learning pipeline which first carries out multi-class classification of mixtures into types based on which gases are present at non-zero concentrations, and subsequently predicts gas concentrations given the mixture type. Thus, our model is able to take a single reading from the sensor array in response to gas mixtures involving NO, NO 2 , C 3 H 8 , and NH 3 , and output a highly accurate prediction of which gases are present in the mixture, along with the concentrations of each constituent gas. Of note, our computational framework can be easily expanded to include additional gases and additional mixture types, allowing it to be used in numerous automotive, industrial and environmental monitoring settings.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Effect of Linker Structure and Functionalization on Secondary Gas Formation in Metal–Organic Frameworks

Rare-earth terephthalic acid (BDC)-based metal–organic frameworks (MOFs) are promising candidate materials for acid gas separation and adsorption from flue gas streams. However, previous simulations have shown that acid gases (H 2 O, NO 2 , and SO 2 ) react with the hydroxyl on the BDC linkers to form protonated acid gases as a potential degradation mechanism. Herein, gas-phase computational approaches were used to identify the formation energies of these secondary protonated acid gases across multiple BDC linker molecules. Formation energies for secondary protonated acid gases were evaluated using both density functional theory (DFT) and correlated wave function methods for varying BDC–gas reaction mechanisms. Upon validation of DFT to reproduce wave function calculation results, rotated conformational linkers and chemically functionalized BDC linkers with -OH, -NH 2 , and -SH were investigated. Furthermore, the calculations show that the rotational conformation affects the molecule stability. Double-functionalized BDC linkers, where two functional groups are substituted onto BDC, showed varied reaction energies depending on whether the functional groups donate or withdraw electrons from the aromatic system. Based on these results, BDC linker design must balance adsorption performance with degradation via linker dehydrogenation for the design of stable MOFs for acid gas separations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Metal Halide Perovskites Demonstrate Radiation Hardness and Defect Healing in Vacuum

Herein, we subject formamidinium lead iodide films to oxygen-containing gases (flowing O 2 or free diffusion of lab atmosphere), inert gases (flowing He, Ar, or N 2 ), and vacuum. Our films are irradiated by Cu Ka X-rays and held at 75 °C while X-ray diffraction is recorded. Under all gas conditions, we observe a reproducible 1.1 ± 0.5 A 3 perovskite lattice contraction from an initial unit cell volume of 256.5 ± 0.8 A 3 concurrent with continuous perovskite loss and lead iodide growth. Oxygen-containing gases increase the reaction rates without materially altering perovskite structural changes. Under the same temperature and irradiation conditions in vacuo, a self-healing reaction is observed, exhibited by a reproducible (0.9 ± 0.3 A 3 ) lattice expansion and stabilization of the perovskite. Furthermore, interactions between the perovskite, defects, and minority phases are simulated by generalized gradient approximation Perdew-Burke-Ernzerhof (GGA-PBE) density functional theory. Lattice contraction indicates an increase in the concentration of Schottky defects-pairs of formamidinium and iodine vacancies. Under irradiation in every atmospheric condition, a solid solution of Schottky defects with a concentration of several percent diffuses and precipitates forming lead iodide and consuming the defects. In the presence of ionized gases, this framework is modified to include the continual loss of formamidinium and iodine ions from the perovskite forming Schottky defects.

14 SOLAR ENERGY↗
DOE OSTI2025

Sticking Coefficients of Fusion Reactor Impurities from Molecular Dynamics Simulations for the Design of Cryopumps

A cryopump can be utilized as an impurity removal component of a direct internal recirculation (DIR) system for the fusion fuel cycle. The DIR facilitates a low fuel inventory by continuously pumping unburnt fuel while removing impurities from the fusion exhaust stream. A cryopump can target multiple impurity species by maintaining a temperature lower than the gas triple-point temperature that promotes desublimation. The desublimation/condensation of gases in cryopumps can be characterized by the sticking coefficient, which is defined as the probability for a gas particle to stick to a (cryo-)surface upon collision. The sticking coefficient is one of the important design/operation parameters for cryopumps, and it depends on a variety of surface and gas properties. Here, in this study, molecular dynamics simulations were utilized to estimate the sticking coefficients of typical fusion gas impurity species N 2 , CO 2 , and CH 4 over a Cu surface for a range of gas temperatures and surface coverages. The molecular dynamics study showed that the sticking coefficients for gases decrease with an increase in gas temperature. The presence of a single full monolayer of condensate on the metallic surface showed an adverse effect on the sticking of gases; however the sticking improved with two full monolayers of condensate on the surface. The sticking of gases over the mixed condensate on a surface was more favorable than the condensate of the same species for N 2 and CH 4 , with an exception for CO 2 , which showed a decrease in sticking over the mixed condensate.

cryopump↗
DOE OSTI2020

Enhanced Energy Transfer to an Optomechanical Piston from Indistinguishable Photons

Thought experiments involving gases and pistons, such as Maxwell’s demon and Gibbs’ mixing, are central to our understanding of thermodynamics. In this paper, we present a quantum thermodynamic thought experiment in which the energy transfer from two photonic gases to a piston membrane grows quadratically with the number of photons for indistinguishable gases, while it grows linearly for distinguishable gases. This signature of bosonic bunching may be observed in optomechanical experiments, highlighting the potential of these systems for the realization of thermodynamic thought experiments in the quantum realm.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Membrane Degradation in PEM Fuel Cells: Part I. Modeling Gas Crossover and the Pt Band

Understanding chemical degradation of the proton-exchange membrane in fuel cells is crucial for extending their lifetimes. Herein, various degradation reactions reported in literature are organized and analyzed, including direct radical generation and an indirect (Fenton) pathway. To understand the transport of dissolved H 2 and O 2 crossover gases as they relate to membrane degradation, an agglomerate-scale model is introduced, treating gas, ionomer, and catalyst as discrete phases. The model reveals a key phenomenon: at working potentials, dissolved gases are mostly consumed at the interface between the catalyst layer and the membrane, leaving little gas to cross the membrane. Under open-circuit conditions, dissolved gases are not consumed and can then cross the membrane. This explains high H 2 O 2 concentrations and degradation rates seen in experiments but not captured in previous models. Following mixed-potential theory, crossover gases supply the hydrogen-oxidation and oxygen-reduction reactions, which occur simultaneously on individual Pt particles comprising the Pt band in the membrane, forming reactive species (H 2 O 2 , OH·). Results show crossover gas almost entirely reacts on the Pt band, allowing little to reach the opposite electrode. Furthermore, the micro-scale geometry of the catalyst-layer/membrane interface impacts the gas crossover at working potentials, indicating that cell construction affects membrane durability.

Johnson, Evan F. [Lawrence Berkeley National Labor↗
DOE OSTI2020

Improving Gas Reactor Design with Complex Non-Standard Reaction Mechanisms in a Reactive Flow Model

Fluorinated gases are critical to a number of high-technology industries including semiconductor manufacturing and related processes such as flat panel display, LED, and photovoltaic manufacturing. These fluorinated gases have very high global warming potentials (GWPs) and, unfortunately are chemically very stable, in some cases lasting for thousands of years in the atmosphere. For environmental reasons, it is imperative that the release of these gases be minimized, but existing methods to destroy them requires a significant amount of energy. The goal of this project was to develop a more energy efficient method of destroying these high GWP gases using computational fluid dynamics, but the computational requirements are significant. In this project, we bring together resources available at the national labs, including high-performance computing hardware and modern computational methods, in order to explore an industrially important problem with key environmental and economic impact. In this project, we examined the state-of-the-art models for the physical processes involved, and made subtle changes to arrive at alternative formulations considerably better suited for computation and study. We examined several representative scenarios and developed a set of analyses techniques and tools that could be used to explore the systems in much greater detail. This exploratory project has demonstrated to ALZETA that HPC can indeed provide a unique view into their complex engineering problem - one that is simply inaccessible by any other means. The tools allow us to explore the details of the chemical process, and allow one to construct "what-if" scenarios to address shortcomings of the physical device in its current operating modes. However, as with many sources of completely new information, many new questions are illuminated with this capability. It will take considerable time, effort and experience before we learn to probe the solutions, pose operating scenarios and confirm modifications to the device that lead to real engineering advances.

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

Integrated Harsh Environment Gas / Temperature Wireless Microwave Acoustic Sensor System for Fossil Energy Applications

There is a significant need for sensors capable of detecting gases, such as H 2 , O 2 , NO x , SO x within harsh environments encountered in power plants, industrial manufacturing, oil and gas exploration, and aerospace applications. This project successfully demonstrated the use of wireless microwave acoustic sensor technology for the detection of gases (H 2 or O 2 ) from ambient temperatures up to 650°C. The work focused on langasite (LGS) based surface acoustic wave resonator (SAWR) sensors as the harsh-environment sensor platform and explored multiple combinations of high-temperature thin films and device structures which were used to increase the sensor platform stability and detection capability at temperatures in the operational range of 150°C to 700°C. Specific material configurations that were investigated include: yttria-stabilized-zirconia (YSZ) decorated with Pt nanoparticles, atomic layer deposited (ALD) Al 2 O 3 , palladium, and Pt/Al 2 O 3 co-deposited electrode alloys. Through the deposition of YSZ at temperatures as high as 850°C and the use of graded alloy concentrations of Pt in the fabrication of the Pt/Al 2 O 3 electrode structures, film stress problems were mitigated, and sensor operation and stability achieved. To test and evaluate SAWR sensor performance for the detection of H 2 and O 2 under the influence of temperature variations, a comprehensive gas sensor control system and test apparatus was created to operate within a laboratory box furnace-controlled environment. In addition to the advancement in thin film materials through the deposition and fabrication techniques mentioned above, the work characterized the performance of sensors containing these films in the presence of oxidizing and reducing gases between 25°C and 700°C. In particular, the work revealed that the exposure of the SAWR sensor surfaces to oxidizing environments significantly improve the sensor response to H 2 , whereas the exposure of the sensor to reducing environments at high temperatures (≈ 500°C) renders the sensor irresponsive to H 2 , requiring sensor surface treatment at high temperatures (above 500°C) to recover the responsiveness to H 2 . The SAWR sensors have been also tested for wireless operation and array operation using multiple orientations to resolve the detection of gases under temperature variations. The work developed at the University of Maine was aided by a collaboration with the NETL Research and Innovation Center, Pittsburgh, PA, where thin film materials and device structures fabricated at UMaine were tested and characterized using NETL gas reactors and surface analysis techniques. SAWR sensors fabricated at UMaine were exposed multiple times to temperatures up to 700°C and H 2 concentrations up to 100% in the NETL facilities to measure the sensor performance. Environetix Technologies Corporation, a UMaine harsh-environment sensor spin-off company, also provided support and assistance in sensor system testing and implementation. The sensor small size and configuration allows flexible sensor placement and embedding of multiple sensor arrays into a variety of components within power systems and other aerospace or industrial settings that need to be interrogated wirelessly. The SAW platform is an attractive option for high-temperature harsh-environment gas sensing applications due to its inherent features, namely small size, capability of battery-free and wireless operation, and cost effective scale production using well-established production techniques from the semiconductor industry. The research findings achieved in this work, particularly advances regarding the fabrication and performance of the SAWR gas sensor platform, can be adapted and transferred to industrial power plants and other harsh environments.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2023

Carbon, Nitrogen, and Sulfur Analysis of the Cetama Viognier Standard Reference Material

The Viognier sample was analyzed for C, N, and S concentrations and stable isotope compositions using an Elementar Vario Isotope Cube Elemental Analyzer (EA) that is coupled to an IsoPrime PrecisION IRMS. Powder samples were placed in tin capsules and then loaded onto a rotary autosampler. The autosampler dropped samples into the EA, and samples were combusted at 1175 °C over tungsten oxide in a continuous stream of helium carrier gas. A pulse of oxygen is added to the gas stream resulting in flash combustion of the tin capsule containing the sample, which raises the reaction temperature to approximately 1800 °C for a few seconds. The combustion reaction produces SO 2 , N 2 and CO 2 from any sulfur, nitrogen and carbon present in the sample. The resulting gases were then passed through a reduced copper reactor that was heated to 850 °C, to reduce NO x to N 2 , reduce SO 3 to SO 2 , and trap any volatile halogen compounds on silver wool. Following water removal using an adsorption tube, the N 2 , CO 2 , and SO 2 analyte gases were separated and purified using purge-trap columns. The purified gases were then carried through a thermal conductivity detector. The detector signal was passed to software that calculated elemental abundances based on integrated peak areas. The sample gases were then passed to the IRMS and stable isotope ratios were measured. Raw sample peak areas were corrected by subtracting the average peak area from blanks consisting of empty tin capsules run using the same EA analysis method. Blanks were also run following each replicate to verify that all the material was combusted. The Viognier sample was analyzed in triplicate on two days (target sample masses: 30, 60 and 90 mg). The following standards were analyzed to calibrate EA-IRMS measurements: IAEA-C6, USGS-40, USGS-41, IAEA-S1, and IAEA-S2.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2021

The Role of Surface Hydrophobicity on the Structure and Dynamics of CO2 and CH4 Confined in Silica Nanopores

Advancing a portfolio of technologies that range from the storage of excess renewable natural gas for distributed use to the capture and storage of CO 2 in geological formation are essential for meeting our energy needs while responding to challenges associated with climate change. Delineating the surface interactions and the organization of these gases in nanoporous environments is one of the less explored approaches to ground advances in novel materials for gas storage or predict the fate of stored gases in subsurface environments. To this end, the molecular scale interactions underlying the organization and transport behavior of CO 2 and CH 4 molecules in silica nanopores need to be investigated. To probe the influence of hydrophobic surfaces, a series of classical molecular dynamics (MD) simulations are performed to investigate the structure and dynamics of CO 2 and CH 4 confined in OH-terminated and CH 3 -terminated silica pores with diameters of 2, 4, 6, 8, and 10 nm at 298 K and 10 MPa. Higher adsorption extents of CO 2 compared to CH 4 are noted on OH-terminated and CH 3 -terminated pores. The adsorbed extents increase with the pore diameter. Further, the interfacial CO 2 and CH 4 molecules reside closer to the surface of OH-terminated pores compared to CH 3 -terminated pores. The lower adsorption extents of CH 4 on OH-terminated and CH 3 -terminated pores result in higher diffusion coefficients compared to CO 2 molecules. The diffusivities of both gases in OH-terminated and CH 3 -terminated pores increase systematically with the pore diameter. The higher adsorption extents of CO 2 on OH-terminated and CH 3 -terminated pores are driven by higher van der Waals and electrostatic interactions with the pore surfaces, while CH 4 adsorption is mainly due to van der Waals interactions with the pore walls. These findings provide the interfacial chemical basis underlying the organization and transport behavior of pressurized CO 2 and CH 4 gases in confinement.

Mohammed, Sohaib↗
DOE OSTI2022

Point Cloud Based Mapping of Understory Shrub Fuel Distribution, Estimation of Fuel Consumption and Relationship to Pyrolysis Gas Emissions on Experimental Prescribed Burns

Forest fires spread via production and combustion of pyrolysis gases in the understory. The goal of the present paper is to understand the spatial location, distribution, and fraction (relative to the overstory) of understory plants, in this case, sparkleberry shrub, namely its degree of understory consumption upon burn, and to search for correlations between the degree of shrub consumption to the composition of emitted pyrolysis gases. Data were collected in situ at seven small experimental prescribed burns at Ft. Jackson, an army base in South Carolina, USA. Using airborne laser scanning (ALS) to map overstory tree crowns and terrestrial laser scanning (TLS) to characterize understory shrub fuel density, both pre- and postburn estimates of sparkleberry coverage were obtained. Sparkleberry clump polygons were manually digitized from a UAV-derived orthoimage of the understory and intersected with the TLS point cloud-derived rasters of pre- and postburn shrub fuel bulk density; these were compared in relation to overstory crown cover as well as to ground truth. Shrub fuel consumption was estimated from the digitized images; sparkleberry clump distributions were generally found to not correlate well to the overstory tree crowns, suggesting it is shade-tolerant. Moreover, no relationship was found between the magnitude of the fuel consumption and the chemical composition of pyrolysis gases, even though mixing ratios of 25 individual gases were measured.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1971

Isotopic studies in returned lunar samples

Analysis of lunar soil samples returned by Apollo 11 and 12 flights are discussed. Isotopic studies of the rare gases from Apollo 11 flight lunar samples are presented. The lunar soil analyses indicated the following: (1) high concentrations of solar wind rare gases, (2) isotopic match between solar wind gases and gas components in gas-rich meteorites, and (3) rare gases attributable to spallation reactions induced in heavier nuclides by cosmic ray particles.

Alexander, E. C., Jr.↗
NASA NTRS1971

Metabolic effects of artificial environments

The mechanisms by which inert gases influence metabolism were investigated from several viewpoints. Groups of rats were exposed at the thermal neutral temperature of the respective mixtures, to normoxic (P sub A 02 = 100 mm Hq) environments with argon, helium or nitrogen as the diluent at a total pressure of one atmosphere. The possible influence of diluent gases on oxygen transport to the cell was examined with hypoxic (P sub A O2 = 70 mm Hg) mixtures of the same diluent gases. Metabolic measurements included food, water, and oxygen consumption, CO2 production, hematocrit and the rate C-14O2 of expiration subsequent to intraperitoneal injection of acetate-1-C-14 or glucose UL-C-14. Argon-exposed animals showed a consistently decreased metabolic rate while, on the other hand, helium-exposed rats did not significantly alter metabolic rate relative to nitrogen. Certain indices, including acetate and glucose utilization, suggested that helium attenuated the imposed hypoxia at the cellular level while argon facilitated it as compared with nitrogen. These results suggest that metabolic influence of helium is largely thermal in nature while argon has a significant direct metabolic effect and that diluent gases may selectively influence oxygen availability to the interior of the cell.

Jordan, J. P.↗
NASA NTRS1973

Green spherules from Apollo 15 - Inferences about their origin from inert gas measurements.

Green spherules from the 'clod' 15426 and from fines 15421 contain about 100 times less trapped inert gases than normal bulk fines from Apollo 15. These spherules have apparently never been directly exposed to the solar wind. Spherules from other fines contain about 10 times more trapped gas than those from the 'clod.' The gas in the former is surface correlated. However, spherules from fines 15401 are exceptionally gas-poor. The trapped gases can be of solar-wind origin, but this origin requires a two-stage model for the spherules from the clods. Another possibility is that the gases were absorbed from an ambient gas phase. The trapped gases may also be assumed to represent primordial lunar gas. The composition of this gas is then similar to the 'solar' or 'unfractionated' component of gas-rich meteorites, but unlike that in most of the carbonaceous chondrites.

Lakatos, S.↗
NASA NTRS1974

Infrared laboratory studies of synthetic planetary atmospheres

Research involving a test of multiplicative transmittance for mixed absorbing gases when their lines are broadened by H2 and He, which are constituents of the atmospheres of the major planets was conducted. The results indicate that the multiplicative law as originally formulated can be applied with confidence. The broadening of individual lines in the CO fundamental by various gases has been investigated. The results indicate that the ratio of the self-broadening ability of CO to the line-broadening ability of foreign gases is greater for lines in the band wings than for lines near the band center when the molecular mass of the broadener is less than that of CO. The results have been interpreted in terms of a phenomenological theory. Studies of the relative line broadening abilities of foreign gases have provided information that can be used to provide optical collision cross sections for individual lines in the CO fundamental.

Williams, D.↗
NASA NTRS1973

Trapped solar and cosmogenic noble gas abundances in Apollo 15 and 16 deep drill samples

Abundances and isotopic compositions of all the stable noble gases (He, Ne, Ar, Kr, Xe) were measured at different depths of the Apollo 15 and Apollo 16 deep drill cores, and in several surface fines and breccias. All samples analyzed from both drill cores were found to contain large concentrations of solar wind implanted gases. This means that even the deepest layers of both cores have experienced a lunar surface history. The Apollo 15 core data are consistent with a combined accretion plus static time of a few hundred million years, and also indicate variable pre-accretion irradiation of core material. Depth profiles of cosmogenic gases in the Apollo 16 core show considerably larger concentrations of cosmic gases below 65 cm depth than above. This pattern may be interpreted either as an accretionary process, or by a more recent deposition of regolith to the upper 70 cm of the core.

Bogard, D. D.↗