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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Composite thermochemistry of gas phase U(VI)-containing molecules

Reaction energies have been calculated for a series of reactions involving UF{sub 6}, UO{sub 3}, UO{sub 2}(OH){sub 2}, and UO{sub 2}F{sub 2} using coupled cluster singles and doubles with perturbative triples, CCSD(T), with a series of correlation consistent basis sets, including newly developed pseudopotential (PP)- and all-electron (AE) Douglas-Kroll-Hess-based sets for the U atom. The energies were calculated using a Feller-Peterson-Dixon composite approach in which CCSD(T) complete basis set (CBS) limits were combined with a series of additive contributions for spin-orbit coupling, outer-core correlation, and quantum electrodynamics effects. The calculated reaction enthalpies (both PP and AE) were combined with the accurately known heat of formation of UF{sub 6} to determine the enthalpies of formation of UO{sub 3}, UO{sub 2}(OH){sub 2}, and UO{sub 2}F{sub 2}. The contribution to the reaction enthalpies due to correlation of the 5s5p5d electrons of U was observed to be very slowly convergent with basis set and at the CBS limit their impact on the final enthalpies was on the order of 1 kcal/mol or less. For these closed shell molecules, spin-orbit effects contributed about 1 kcal/mol to the final enthalpies. Interestingly, the PP and AE approaches yielded quite different spin-orbit contributions (similar magnitude but opposite in sign), but the total scalar plus spin-orbit results from the two approaches agreed to within ∼1 kcal/mol of each other. The final composite heat of formation for UO{sub 2}F{sub 2} was in excellent agreement with experiment, while the two results obtained for UO{sub 3} were just outside the ±2.4 kcal/mol error bars of the currently recommended experimental value. An improved enthalpy of formation (298 K) for UO{sub 2}(OH){sub 2} is predicted from this work to be −288.7 ± 3 kcal/mol, compared to the currently accepted experimental value of −292.7 ± 6 kcal/mol.

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

Gas-Phase Composition as a Predictive Metric for Calendar Life Behavior of Next-Generation Silicon Anodes

The expansion of renewable technologies and electrification of the transportation sector is driving increased demand for next-generation battery materials that provide higher power and energy density with superior cycling and calendar life stability. Silicon (Si) has a theoretical capacity nearly 10x that of graphite, and is therefore a promising anode material candidate to meet these rigorous performance demands. While leading Si anode battery demonstrations are approaching target metrics for cycle life, a series of complex and interrelated modes of reactivity lead to reduced calendar life and therefore challenge practical adoption of these materials. Deconvoluting the degradation processes that impact Si calendar life is critical to informing the rational and accelerated design of improved Si materials. In the present work, we employ novel sampling techniques and GC-MS-FID characterization to measure gas-phase composition during initial Si cycling, which we tie to selective mechanisms of Si passivation. We utilize a tiered analysis approach to identify and quantify the gas-phase reaction products associated with three advanced Si material candidates under practical operating conditions. Ex situ analysis of Si powders (pure chemical reactivity) is coupled with nondestructive in situ sampling of Si electrodes in a practical pouch-cell format (coupled chemical and electrochemical reactivity). We link the observed gas-phase species evolution to electrochemical behavior and measured calendar life of the three Si materials. Further, we evaluate the voltage-resolved evolution of gas-phase species for one such Si nanomaterial, where nonmonotonic gas generation implies competition between passivating reaction pathways. The measured gas-phase compositional data serves as a critical input for our advanced electrochemical SEI models to identify favorable vs unfavorable reaction pathways to stabilize Si. In addition to bolstering a fundamental understanding of Si reactivity, the present approach informs specific and quantifiable gas-phase metrics tied to calendar life improvements in Si, which can streamline and accelerate the process of next-generation material development.

DIRECT ENERGY CONVERSION,ENERGY STORAGE↗
DOE OSTI2015

Possibility of controlling the chemical pattern of He and Ar “guided streamers” by means of N{sub 2} or O{sub 2} additives

Plasma chemistry at atmospheric pressure and low temperature has met an increased interest due to the effective production of reactive species (mainly reactive nitrogen species and reactive oxygen species) which are demanded in many applications like in biomedicine. Τhe generation of such emissive reactive species is herein studied. A single parameter, i.e., the gas composition, is tuned and abundant chemical species are obtained in a quite controllable manner. The system refers to a small dielectric barrier discharge based reactor fed with He–N{sub 2}/O{sub 2} or Ar–N{sub 2}/O{sub 2} gases, which provides plasma in the form of “guided streamers.” The plasma is sustained by positive high voltage pulses, and the emissive transitions versus the gas composition is determined by UV-VIS optical emission spectroscopy. The relative intensities of emissive species are recorded in the ambient air where the streamers propagate. The evolution of dominant species as a function of the gas composition is mapped, and optimal conditions in terms of species production are clearly revealed. The results show that additives do not necessarily enhance the density of all species, implying the need for plasma chemistry optimization in respect to every application. The study is extended inside the reactor, supporting the above statements. Finally, the rotational and vibrational distributions of critical probe molecules are recorded, testing the dependence of the gas temperature and energy transfer, respectively, on the gas composition.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Assessment of MiniFuel Subcapsule Design Recommendations on Previous Experiments

MiniFuel describes the class of separate effects nuclear fuels irradiation experiments that have been conducted in the High Flux Isotope Reactor (HFIR) since 2018. These experiments comprise a stack of six fuel-bearing subcapsules contained in a stainless steel target housing that is in contact with HFIR coolant on its exterior. All MiniFuel targets have a near-standardized architecture, and the primary design variables that change between experiments are the radial gap size between the subcapsule and housing and the target fill gas composition. Finite element heat transfer models are used to determine the optimum gas composition and gap sizes, and recent studies were performed to identify model parameters that contribute the most uncertainty to fuel specimen temperature predictions. That work, which is referenced herein, also recommended a set of design modifications to the subcapsule internal architecture and assembly process. These modifications are intended to reduce fuel temperature uncertainty in future experiments. In this report, the subcapsule design modifications were retroactively applied to a previously conducted MiniFuel experiment to determine how these changes affect the established safety and performance envelope of the experimental capability. These effects were determined in two steps. First, the modifications were applied to the subcapsule design without any other changes to determine their isolated effect on the predicted fuel specimen temperatures. This portion of the analysis showed that fuel temperatures were modestly reduced because the implemented changes improved heat transfer efficacy. Next, traditional MiniFuel design activities (i.e., sizing the gas gaps and determining the fill gas composition) were reperformed, and they confirmed that the original desired fuel temperatures could be achieved while remaining within established safety limits. Therefore, this report demonstrates improved performance resulting from the subcapsule modifications, which mitigate uncertainty while meeting the objectives of past experiments. An additional benefit of the design changes is reduced sensitivity of the fuel temperature to the evolving flux spectrum in HFIR, leading to more stable temperatures and enhanced utility of MiniFuel as a separate effects irradiation platform.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2016

iGeoT v1.0

iGeoT v1.0 automates into a stand-alone computer program the multicomponent chemical geothermometry code GeoT v2.1 and the numerical optimization engine of iTOUGH2. iGeoT allows for optimizations of GeoT runs using multiple water chemical analyses. The underlying geothermometry method is that previously developed by Reed and Spycher (1984) using the computed saturation indices of multiple minerals. GeoT automatically reconstitutes deep fluid compositions and estimates reservoir temperature from statistical evaluation of computed mineral saturation indices. The output include estimated temperatures following various statistical methods and their range of uncertainty. The computer program also outputs temperatures predicted using classical geothermometers. Input parameters include water composition and, optionally, gas composition, fraction of gas discharge, dilution/evaporation factor (in case of boiling or mixing with dilute waters), and end-member water composition (in case of mixing with other non-dilute waters). The dilution/evaporation factor, fraction of gas discharge, and concentration of various aqueous and gas species can be automatically estimated by numerical optimization. This program was designed for geothermal applications.

Spycher, Nicolas↗
DOE OSTI2020

Elastic gas barrier coating compositions

An elastic gas barrier coating composition includes a barrier material dispersed in an aqueous media, a polysulfide, and a curing agent reactive with the polysulfide. When applied to a substrate and cured to form a coating, the barrier material forms a continuous phase and a polysulfide elastomer forms a discontinuous phase. An elastic gas coating is also disclosed that includes a continuous phase with a barrier material and a discontinuous phase with a polysulfide elastomer. Substrates at least partially coated with elastic gas barrier coating compositions are further disclosed.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Oxidation and Condensation of Zinc Fume From Zn-CO 2 -CO-H 2 O Streams Relevant to Steelmaking Off-Gas Systems

Here the objective of this research was to study the condensation of zinc vapor to metallic zinc and zinc oxide solid under varying environments to investigate the feasibility of in-process separation of zinc from steelmaking off-gas dusts. Water vapor content, temperature, degree of cooling, gas composition, and initial zinc partial pressure were varied to simulate the possible conditions that can occur within steelmaking off-gas systems, limited to Zn-CO 2 -CO-H 2 O gas compositions. The temperature of deposition and the effect of rapidly quenching the gas were specifically studied. A homogeneous nucleation model for applicable experiments was applied to the analysis of the experimental data. It was determined that under the experimental conditions, oxidation of zinc vapor by H 2 O or CO 2 does not occur above 1108 K (835 °C) even for highly oxidizing streams (CO 2 /CO = 40/7). Rate expressions that correlate CO 2 and H 2 O oxidation rates to gas composition, partial pressure of water vapor, temperature, and zinc partial pressure were determined to be as follows: Rate $ \left(\frac{mol}{m^2s}\right) $ = 406 exp $ \left(\frac{-50.2 kJ/mol}{RT}\right) $ (pZnpCO 2 $-$ PCO/K eq CO 2 ) $\frac{mol}{m^2 x s}$ Rate $ \left(\frac{mol}{m^2s}\right) $ = 32.9 exp $ \left(\frac{-13.7 kJ/mol}{RT}\right) $ (pZnPH 2 O $-$ PH 2 /K eq H 2 O) $\frac{mol}{m^2 x s}$. It was proven that a rapid cooling rate (500 K/s) significantly increases the ratio of metallic zinc to zinc oxide as opposed to a slow cooling rate (250 K/s). SEM analysis found evidence of heterogeneous growth of ZnO as well as of homogeneous formation of metallic zinc. The homogeneous nucleation model fit well with experiments where only metallic zinc deposited. An expanded model with rates of oxidation by CO 2 and H 2 O as shown was combined with the homogenous nucleation model and then compared with experimental data. The calculated results based on the model gave a reasonable fit to the measured data. For the conditions used in this study, the rate equations for the oxidation of zinc by carbon dioxide and water vapor as well as the homogeneous nucleation model of metallic zinc were applicable for various temperatures, zinc partial pressures, CO 2 :CO ratios, and H 2 O partial pressures.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Activated carbon fiber composites for gas phase ammonia adsorption

Low–cost activated carbon fiber composites (ACFCs) were explored as the basis for a system to remove NH 3 from the gas phase. ACFCs were synthesized by chemically activating a phenolic precursor on a glass fiber substrate using ZnCl 2 as catalyst. Additionally, ACFCs were oxidized with concentrated nitric acid at both room temperature and 83 °C to increase the density of surface oxygen groups. Commercially available phenolic-based physically activated carbon fibers were also oxidized under the same condition as a benchmark. Both physical properties and surface chemical properties of these materials were characterized using SEM, BET, elemental analysis, FTIR, XPS, and Boehm titration. Dynamic flowthrough NH 3 adsorption was measured at 500 ppm, at both 0% and 50% relative humidity. Here the results suggest ACFCs exhibit high surface area, rich oxygen functional groups, with post-treatment further improving surface oxygen content. ACFCs displayed fast sorption kinetics and high NH 3 adsorption capacity up to 50 mg/g. Acidic oxygen groups at the surface are correlated with ammonia adsorption. A new anhydride-based reaction mechanism was identified and is proposed, collectively with carboxylic acid functional groups, as being primarily responsible for retaining NH 3 .

36 MATERIALS SCIENCE↗
NASA NTRS1999

Advanced High Temperature Polymer Matrix Composites for Gas Turbine Engines Program Expansion

This document, submitted by AlliedSignal Engines (AE), a division of AlliedSignal Aerospace Company, presents the program final report for the Advanced High Temperature Polymer Matrix Composites for Gas Turbine Engines Program Expansion in compliance with data requirements in the statement of work, Contract No. NAS3-97003. This document includes: 1 -Technical Summary: a) Component Design, b) Manufacturing Process Selection, c) Vendor Selection, and d) Testing Validation: 2-Program Conclusion and Perspective. Also, see the Appendix at the back of this report. This report covers the program accomplishments from December 1, 1996, to August 24, 1998. The Advanced High Temperature PMC's for Gas Turbine Engines Program Expansion was a one year long, five task technical effort aimed at designing, fabricating and testing a turbine engine component using NASA's high temperature resin system AMB-21. The fiber material chosen was graphite T650-35, 3K, 8HS with UC-309 sizing. The first four tasks included component design and manufacturing, process selection, vendor selection, component fabrication and validation testing. The final task involved monthly financial and technical reports.

Hanley, David↗
DOE OSTI2015

A low tritium hydride bed inventory estimation technique

Low tritium hydride beds were developed and deployed into tritium service in Savannah River Site. Process beds to be used for low concentration tritium gas were not fitted with instrumentation to perform the steady-state, flowing gas calorimetric inventory measurement method. Low tritium beds contain less than the detection limit of the IBA (In-Bed Accountability) technique used for tritium inventory. This paper describes two techniques for estimating tritium content and uncertainty for low tritium content beds to be used in the facility's physical inventory (PI). PI are performed periodically to assess the quantity of nuclear material used in a facility. The first approach (Mid-point approximation method - MPA) assumes the bed is half-full and uses a gas composition measurement to estimate the tritium inventory and uncertainty. The second approach utilizes the bed's hydride material pressure-composition-temperature (PCT) properties and a gas composition measurement to reduce the uncertainty in the calculated bed inventory.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2017

Technical basis for inner container leak detection sensitivity goals in 3013 DE surveillance

Helium leak checking of 3013 inner container lids is under consideration for addition to DE Surveillance tasks as an improved means to detect any through-wall flaws that may have formed during storage. This white paper evaluates whether leak checking at DE could replace and improve upon the current method of comparing gas compositions and pressures within the inner and outer containers. We have used viscous and molecular flow equations in ANSI N14.5 to calculate what the measured standard helium leak rate would be for hypothetical leaks of three different sizes. For comparison, we have also calculated the effects on gas composition and pressure differences as a function of pre-DE storage time for the same three leak sizes, using molecular and viscous flow equations as well as diffusion equations to predict the relevant gas transport. For a hypothetical leak that would be measured at 1x10 -7 std cc/sec, likely an achievable sensitivity using helium leak checking at DE, the calculations predict no measurable effect on pressure difference or gas composition as measured by DE gas analysis. We also calculate that it would take over 200 years for water vapor to diffuse through a 10 -7 std cc/sec leak enough to raise the RH outer container to half the RH value in the inner container. A leak 100 times larger, which would be measured at 1x10 -5 std cc/sec, the same water vapor diffusion would take at least 14 years. Our conclusion is that helium leak checking will be useful even at a sensitivity of 1x10 -5 std cc/sec, and a significant improvement over current DE methods at a sensitivity of 1x10 -7 std cc/sec.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS2004

Melt-infiltrated Sic Composites for Gas Turbine Engine Applications

SiC-SiC ceramic matrix composites (CMCs) manufactured by the slurry -cast melt-infiltration (MI) process are leading candidates for many hot-section turbine engine components. A collaborative program between Goodrich Corporation and NASA-Glenn Research Center is aimed at determining and optimizing woven SiC/SiC CMC performance and reliability. A variety of composites with different fiber types, interphases and matrix compositions have been fabricated and evaluated. Particular focus of this program is on the development of interphase systems that will result in improved intermediate temperature stressed-oxidation properties of this composite system. The effect of the different composite variations on composite properties is discussed and, where appropriate, comparisons made to properties that have been generated under NASA's Ultra Efficient Engine Technology (UEET) Program.

Morscher, Gregory N.↗
DOE OSTI2024

Acoustic sensing and autoencoder approach for abnormal gas detection in a spent nuclear fuel canister mock-up

Currently, spent nuclear fuel (SNF) from commercial nuclear power plants is stored in stainless-steel canisters for interim dry storage. To provide an inert environment, these canisters are backfilled with helium after vacuum drying. However, the helium environment may be contaminated during extended storage because of the material degradation. For example, the heavier fission gas xenon may be released from the fuel rods into the canister cavity should the fuel cladding be breached. Other gases such as air and water vapor may also be present as a result of leakage caused by chloride-induced stress corrosion cracking on the canister walls or by insufficient vacuum drying. Therefore, monitoring the gas composition can provide critical information about the health of SNF canisters. In this study, noninvasive testing was conducted on a 2/3-scaled SNF canister mock-up using acoustic sensing. Ultrasonic transducers were placed on the exterior surface of the canister to probe the gas composition. A dataset was collected by sealing the canister mock-up and introducing up to 1.53% argon or 1.29% air into the helium background gas. Three methods were used to detect changes in the gas composition: the time-of-flight (TOF) method, the differential method, and the autoencoder method. Results showed that the TOF method had sufficient resolution to detect abnormal gas concentrations of less than 1.0%. The differential method demonstrated a periodic in-phase and out-of-phase behavior between the benchmark (i.e., pure helium) and abnormal (i.e., with argon or air) state signals. The variational autoencoder (VAE) and the Wasserstein autoencoder (WAE) were trained on the benchmark data and were applied directly to the abnormal state data. It was found that both the unsupervised VAE and the WAE were able to distinguish the benchmark and abnormal states of the canister mock-up based on the reconstruction error.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2014

Influence of Atmospheric Pressure and Composition on LIBS

Most LIBS experiments are conducted at standard atmospheric pressure in air. However, there are LIBS studies that vary the pressure and composition of the gas. These studies have provided insights into fundamentals of the mechanisms that lead to the emission and methods for improving the quality of LIBS spectra. These atmospheric studies are difficult because the effects of pressure and gas composition and interconnected, making interpretation of the results difficult. The influence of pressures below and above 760 Torr have been explored. Performing LIBS on a surface at reduced pressures (<760 Torr) can result in enhanced spectra due to higher resolution, increased intensity, improved signal-to-noise (S/N), and increased ablation. Lower pressures produce increased resolution because the line width in LIBS spectra is predominantly due to Stark and Doppler broadening. Stark broadening is primarily caused from collisions between electrons and atoms, while Doppler broadening is proportional to the plasma temperature. Close examination using a high resolution spectrometer reveals that spectra show significant peak broadening and self-absorption as pressures increase, especially for pressures >760 Torr. During LIBS plasma expansion, energy is lost to the surrounding atmosphere, which reduces the lifetime of the laser plasma. Therefore, reducing the pressure increases the lifetime of the plasma, allowing more light from the laser plasma to be collected; thus, increasing the observed signal intensity. However, if pressures are too low (<10 Torr), then there is a steep drop in LIBS spectral intensity. This loss in intensity is mostly due to a disordered plasma that results from the lack of sufficient atmosphere to provide adequate confinement. At reduced pressures, the plasma expands into a less dense atmosphere, which results in a less dense shock wave. The reduced density in the shock wave results in reduced plasma shielding, allowing more photons to reach the sample. Increasing the number of photons interacting with the sample surface results in increased ablation, which can lead to increased intensity. The composition of the background gas has been shown to greatly influence the observed LIBS spectra by altering the plasma temperature, electron density, mass removal, and plasma shielding that impact the emission intensity and peak resolution. It has been reported that atmospheric Ar results in the highest plasma temperature and electron density, while a He atmosphere results in the lowest plasma temperatures and electron density. Studying temporal data, it was also found that Ar had the slowest decay of both electron density and plasma temperature, while He had the fastest decay in both parameters. The higher plasma temperature and electron density results in an increase in line broadenin, or poor resolution, for Ar compared to He. A rapidly developing LIBS plasma with a sufficient amount of electrons can absorb a significant portion of the laser pulse through inverse Bremsstahlung. Ar (15.8 eV ) is more easily ionized than He (24.4 eV). The breakdown threshold for He at 760 Torr is approximately 3 times greater than Ar and approximately 5 times greater at 100 Torr. The lower breakdown threshold in Ar, compared to He, creates an environment favorable for plasma shielding, which reduces sample vaporization and leads to a weaker LIBS signal.

36 MATERIALS SCIENCE↗
NASA NTRS1978

The origin of planetary atmospheres

Reasons for the difference in planetary atmospheres are reviewed. Atmospheric formation by outgassing from terrestrial planets is contrasted with the retention of the primary material by the outer planets. The differences in Venusian, earth, and Martian atmospheres are explained in terms of planet distance from the sun. Data on terrestrial planet pressures, temperatures, and gas compositions, as well as on rates and gas composition of outgassing material are presented. The significance of planet mass is considered.

Bauer, S. J.↗
DOE OSTI2019

Carbonized Microvascular Composites for Gas Receivers

This project is focused on the development and characterization of a novel carbonized microvascular composite intended for use in advanced, gas-phase Concentrating Solar Power (CSP) collectors, a muVASC receiver. These are polymer-fiber composites with directly integrated microchannels that will be carbonized to form a lightweight, high-absorptivity material that includes an embedded microvascular network of channels. The topology of these microchannels will be engineered to optimize heat transfer to a supercritical carbon dioxide (sCO2) heat transfer fluid. This system is based on the microVasc technology which enables the formation of defined channels within a composite material through selective depolymerization of polymer fibers. The resulting composite can then be carbonized and coated with an oxidation resistant coating, perhaps in situ, to form a thermally efficient, mechanically robust carbon-carbon composite. Carbon- carbon composites are a potential alternative to metallic systems, because these materials have extreme resistance to high temperatures and maintain mechanical properties with little change from room temperature up to almost 1800 °C and have high thermal conductivity. Compared to metallic microchannel receiver systems, we expect that the proposed system will allow for more efficient heat transfer, improved mechanical durability, and enhanced response to off-axis heating. These advantages will be realized through a combination of material performance and improved microchannel architectures as they are not constrained by available machining processes (weaving and 3-D printing for composites vs. machining for metal).

14 SOLAR ENERGY↗
DOE OSTI2014

Crude Production Associated Gas Emissions Composition

Speciated vented and fugitive losses of unit process specific associated gas. To access the model referenced in the report, please visit https://www.netl.doe.gov/energy-analysis/details?id=8E810FCD-3326-4A19-BF5F-90C64CEC923C

02 PETROLEUM↗