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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 1,171 records · Page 65
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Effects of surface chemical potentials on cation segregation

Surface cation segregation on perovskite-type electrodes is one of the major issues limiting the durability of high-temperature solid-oxide electrochemical cells, and this process is strongly dependent on temperature, the external gas-environment, and impurities in air, such as CO 2 . Here cation segregation on La 0.6 Sr 0.4 Co 0.2 Fe 0.8 O 3-δ (LSCF) is systematically evaluated under a set of chemical potentials to determine the origin of surface segregation and the dominant factors that govern the segregation process. Temperature is the main driving force for surface strontium segregation as the thermodynamic stability of each phase varies, and the SrO particles appear primarily in a specific operating window. In addition to the required thermal energy, the presence of gaseous oxygen-containing molecules as reactants help drive the precipitation of SrO. Oxygen partial pressure (pO 2 ) controls the defect chemistry of LSCF, leading to promotion or suppression of surface segregation. The presence of CO 2 promotes the nucleation process and suppresses the surface migration step, significantly altering the surface morphology. We also show that A-site deficiency can limit the SrO segregation in certain conditions but shows no effect in others. This study reveals the impact of gas–solid interactions on surface segregation and highlights the subtle relationship between multiple segregation driving forces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Methane-derived carbon flows into host–virus networks at different trophic levels in soil

Significance The impact of soil viruses on prokaryotic hosts and their functional processes is largely unknown. While metagenomic sequencing of soil microbial communities enables identification of linkages between viruses and hosts, this does not necessarily identify contemporary interactions. To enable a detailed analysis of active virus–host interactions between individual populations, we focused on the critical biogeochemical process of methane (CH 4 ) oxidation and followed the transfer of carbon from hosts to their associated viruses in situ. Analysis of 13 C-enriched metagenomic DNA demonstrated that CH 4 -derived carbon is transferred into viral biomass via both primary and secondary utilizers of CH 4 and suggests viral predation is an important mechanism for releasing CH 4 -derived organic carbon into the soil matrix.

Lee, Sungeun↗
DOE OSTI2021

Plasma-catalyst modeling for materials selection: challenges and opportunities in nitrogen oxidation

Reliable kinetic models are essential to rationalize observations and to guide the selection of appropriate plasma-catalyst combinations. Kinetic models coupling plasma- and heterogeneous-catalytic-chemistries, however, are primitive. Here, we combine reduced plasma chemistries and density functional theory parameterized surface reactions to model NO formation from N2 oxidation, an alternative nitrogen fixation process. We first show plasma excited species can enhance turnover frequencies of both Pt and Au. The enhancing potential is a function of plasma species and their densities. We then compare NO production between plasma/Pt and plasma/Au with an integral reactor model and explore the dependence of NO production as a function of plasma conditions, reactor configurations and chemical compositions. Plasma/Pt generates more NO than plasma/Au under most thermal and plasma parametric conditions. Plasma/Au outperforms plasma/Pt under high plasma excitations at low temperatures. Furthermore, these results highlight that selection of plasma-catalyst combinations should consider the properties of plasmas, materials and the coupling of the two.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Exploiting Fixed Charge to Control Schottky Barrier Height in Si|Al 2 O 3 |MoO x – based Tunnel Diodes

The insertion of a tunneling atomic layer deposited (ALD) Al 2 O 3 film between MoO x and p-type Si has been studied to investigate Schottky barrier height tunability with varied negative fixed charge density. This work seeks to increase the hole-selectivity of MoO x -based contacts through manipulation of interface fixed charge. Fixed charge density and interface trap state densities are determined as a function of alumina processing conditions in metal-oxide-semiconductor capacitors (MOSCAPs). Schottky barrier heights were determined from Mott-Schottky analysis of tunnel diodes. An alumina deposition temperature of 80°C and post-deposition annealing at 425°C yielded the highest magnitude of negative fixed charge density (-3.5 × 10 12 q . cm –2 ). High deposition temperature and/or post-deposition annealing produced the lowest interface trap state density (1 × 10 12 eV -1 . cm –2 ). On p-type silicon, Schottky barrier height minimization was not clearly correlated with increasing fixed charge density. However, on n-type silicon, a significant increase in Schottky barrier height was evident (~0.8 eV to > 1 eV) and is attributed to the large negative fixed charge. Here, the findings from this work indicate that Schottky barrier height in carrier selective contacts can be tuned by electrostatic engineering of the SiO x |Al 2 O 3 interface.

aluminum oxide↗
DOE OSTI2021

Development of Multi-Filament Textured-Powder Bi-2212/Ag Wire With Enhanced Local Area Ratio

The performance and cost of Bi-2212/Ag wire is limited by the large fraction of Ag matrix (~3:1) that is required in the oxide-powder-in-tube fabrication process. An alternative fabrication process is being developed in which fine-powder Bi-2212 is uniaxially compressed to form bars with a thin Ag foil sheath. The fine powder naturally textures (aligns the a-b planes perpendicular to the direction of compaction) with texture >80% using 200 MPa compression. A billet is formed by stacking trapezoidal- cross-section bars in a symmetric 8-12-16 pattern around an Ag rod and enclosed in an Ag-wall extrusion can. Here, the billet is extruded and drawn to fine wire. Results are presented on present status of the development and testing.

17 WIND ENERGY↗
DOE OSTI2021

Embedded Error Bayesian Calibration of Thermal Decomposition of Organic Materials

Organic materials are an attractive choice for structural components due to their light weight and versatility. However, because they decompose at low temperatures relative to tradiational materials they pose a safety risk due to fire and loss of structural integrity. To quantify this risk, analysts use chemical kinetics models to describe the material pyrolysis and oxidation using thermogravimetric analysis. This process requires the calibration of many model parameters to closely match experimental data. Previous efforts in this field have largely been limited to finding a single best-fit set of parameters even though the experimental data may be very noisy. Furthermore the chemical kinetics models are often simplified representations of the true de- composition process. The simplification induces model-form errors that the fitting process cannot capture. In this work we propose a methodology for calibrating decomposition models to thermogravimetric analysis data that accounts for uncertainty in the model-form and experimental data simultaneously. The methodology is applied to the decomposition of a carbon fiber epoxy composite with a three-stage reaction network and Arrhenius kinetics. The results show a good overlap between the model predictions and thermogravimetric analysis data. Uncertainty bounds capture devia- tions of the model from the data. The calibrated parameter distributions are also presented. In conclusion, the distributions may be used in forward propagation of uncertainty in models that leverage this material.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Experimental Combustion and Flame Characterization of a Chemical Looping-Based Oxidative Dehydrogenation Byproduct Fuel Mixture Containing High CO2 Dilution

Abstract This study investigates the combustion performance of a CO2-rich fuel mixture containing ethane and methane as active species using a constant volume combustion chamber. This fuel is obtained as a byproduct of a chemical looping-based oxidative dehydrogenation (Cl-ODH) process ethylene production. The byproduct gas mixture has 40.79% CO2, 39.49% ethane, and 4.88% methane by weight with other minor compounds. Using this fuel for energy extraction would improve the process efficiency of the ethane to ethylene conversion. After initial combustion modeling, the gas fuel mixture was reduced to just the major species: CO2, ethane, and methane. The mixture was then tested for flammability limits and combustion performance under spark-ignition conditions. Effects of ambient conditions like temperatures between 300 and 400 K with initial pressures from 1 to 10 bar were tested. The effects of stoichiometry were tested to understand flame velocities and heat release. The fuel mixture showed an overall reduced flame velocity compared to gasoline. Instability in combustion was believed to be caused by the dissociation of ethane under elevated conditions. At higher pressures, the flame produces lower cumulative heat release. Simulations were also performed using a model tuned to replicate the operations of the combustion chamber used in the experiments. Heat release and unburnt fuel mass data were calculated to identify the discrepancies in the combustion completeness at elevated pressures. The effects of CO2 quenching the flame coupled with the increased dissociation of the fuel species can lead to up to more than 75% of the fuel mixture being unburnt. Data from this study were used to modify a small-scale spark-ignition engine to use this fuel and produce usable energy.

Energy & Fuels↗
DOE OSTI2022

Relaxor ferroelectric polymer exhibits ultrahigh electromechanical coupling at low electric field

Electromechanical (EM) coupling—the conversion of energy between electric and mechanical forms—in ferroelectrics has been used for a broad range of applications. Ferroelectric polymers have weak EM coupling that severely limits their usefulness for applications. Here, we introduced a small amount of fluorinated alkyne (FA) monomers (<2 mol %) in relaxor ferroelectric poly(vinylidene fluoride-trifluoroethylene-chlorofluoroethylene) (PVDF-TrFE-CFE) terpolymer that markedly enhances the polarization change with strong EM coupling while suppressing other polarization changes that do not contribute to it. Under a low–dc bias field of 40 megavolts per meter, the relaxor tetrapolymer has an EM coupling factor (k 33 ) of 88% and a piezoelectric coefficient (d 33 ) >1000 picometers per volt. These values make this solution-processed polymer competitive with ceramic oxide piezoelectrics, with the potential for use in distinct applications.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Increased replication of dissimilatory nitrate-reducing bacteria leads to decreased anammox bioreactor performance

Background: Anaerobic ammonium oxidation (anammox) is a biological process employed to remove reactive nitrogen from wastewater. While a substantial body of literature describes the performance of anammox bioreactors under various operational conditions and perturbations, few studies have resolved the metabolic roles of their core microbial community members. Results: Here, we used metagenomics to study the microbial community of a laboratory-scale anammox bioreactor from inoculation, through a performance destabilization event, to robust steady-state performance. Metabolic analyses revealed that nutrient acquisition from the environment is selected for in the anammox community. Dissimilatory nitrate reduction to ammonium (DNRA) was the primary nitrogen removal pathway that competed with anammox. Increased replication of bacteria capable of DNRA led to the out-competition of anammox bacteria, and the loss of the bioreactor's nitrogen removal capacity. These bacteria were highly associated with the anammox bacterium and considered part of the core microbial community. Conclusions: Our findings highlight the importance of metabolic interdependencies related to nitrogen- and carbon-cycling within anammox bioreactors and the potentially detrimental effects of bacteria that are otherwise considered core microbial community members.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Getting things done onsite: Heat Source production never ramps down

The COVID-19 pandemic has changed many norms in the world and at LANL. During the rapid transition of sending many to work from home in March, some programs were deemed mission critical, with the expectation to continue driving their missions forward. One of those essential programs is Heat Source Technologies, a group within the Actinide Material Power & Processing (AMPP) Division at TA-55. Within the Associate Laboratory Directorate of Weapons Production (ALDWP), the group responsible for the Pu-238 heat sources continued their work nearly uninterrupted as many others made the mandatory transition to work remotely. This group, known as AMPP-1, Heat Source Technologies, works on the production line producing heat sources from Plutonium (Pu)-238, which is an essential mission for National Security. This group is comprised of nearly 90 employees and operates out of the TA-55 Plutonium Facility (PF-4 and PF-5) producing heat sources. Heat source production includes the operations that purify, process, and weld Pu-238 oxide into encapsulated heat sources that are essential for space and defense missions.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2022

Renewable Solvents to Replace Water in the Synthesis of Battery Materials

Our lab has been engaged in using glycerol to replace water in the synthesis of metal oxides, especially those for use in Li-ion battery. Glycerol is a byproduct from biodiesel production. The U.S. biodiesel manufacturers generate about 1 billion pounds of glycerol yearly, which needs to be utilized for producing value added products. By using glycerol as a solvent, we found that it can replace water to prepare many metal oxide powders. The materials synthesis processes have the potential to significantly reduce manufacturing cost and alleviate the environmental issues with aqueous processes. In this talk, I will present some of our work in materials synthesis using glycerol as a solvent. In particular, I will introduce the work on making active cathode materials for the Li-ion battery.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Biological Electron Transfer and Catalysis EFRC

The focus of the Biological Electron Transfer and Catalysis (BETCy) EFRC research is elucidating mechanisms of conversion of electrochemical potential into chemical bond energy and is organized into two integrated Thrusts: Electron Bifurcation Catalysis and Electron Transfer Kinetics. We are developing a collective knowledge of metalloenzymes as models for redox reactions by applying physical science and computational tools to characterize biochemical reactions catalyzed by multi- subunit enzymes harboring arrays of iron-sulfur clusters and flavin cofactors. Understanding these mechanisms is central to overcoming the thermodynamic barriers that currently limit production of reduced products and fuels. Biological systems have elegant strategies for converting electrochemical potential energy into chemical bond energy (e.g., C-H, H-H, and N-H) stored in reduced compounds that can serve as advanced biofuels. One significant limitation for the production of highly reduced compounds is that their production in natural and industrial processes relies on low oxidation-reduction potential chemicals as feedstocks.

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

Tank Waste LDR Organics Data Summary for Sample-and-Send (Rev.1A)

The presence of organic chemicals regulated under the Resource Conservation and Recovery Act (RCRA) Land Disposal Restrictions (LDR) adds complexity to treating and disposing of the low activity fraction of Hanford tank waste if a low temperature treatment method such as grouting is used (SRNL-STI-2020-00228). The complexity arises from the fact that the baseline vitrification method is considered by the Washington State Department of Ecology (Ecology) as providing adequate thermal treatment for organics; a status not automatically extended to a lowtemperature process, such as solidifying the waste in a cementitious waste form. In addition, the Environmental Protection Agency (EPA) LDR program is intended to ensure that wastes are properly treated prior to disposal. Proper treatment makes hazardous waste less harmful to groundwater by reducing the mobility and/or toxicity of the hazardous constituents in the waste. EPA guidance indicates that stabilization/solidification of waste for organics could be considered impermissible dilution under the LDR dilution prohibition. In addition, waste storage activities at Hanford have required transferring and blending waste within the tank system and these activities have potentially altered the concentrations of the hazardous constituents. The LDR dilution prohibition found in 40 Code of Federal Regulations (CFR) 268.3 states that “… no generator, transporter, handler, or owner or operator of a treatment, storage, or disposal facility shall in any way dilute a restricted waste or the residual from treatment of a restricted waste as a substitute for adequate treatment …”. Hence, if LAW is to be treated using low temperature stabilization (such as cementation), then it is important to demonstrate both how past storage activities have contributed to the removal (by vacuum evaporation), or destruction (by in situ decomposition) of the LDR organics and how future retrieval and waste feed preparation will contribute to their removal (by filtration and ion exchange). Demonstrating these processes helps validate that cementation without additional organic treatment does not necessarily represent impermissible dilution. To aid in implementing cementitious solidification of Low Activity Waste (LAW), WRPS has been developing a regulatory and processing LDR treatment variance strategy termed “Sampleand-Send” that relies, in part, on demonstrating that in situ decomposition reactions along with historic evaporation of tank waste has destroyed or removed most of the LDR organics possibly associated with Hanford Tank Waste (SRNL-STI-2020-00582, SRNL-STI-2021-00453, SRNL-STI-2022-00391). Under the Sample-and-Send concept, Hanford tank waste would be retrieved, processed through a Tank-Side Cesium Removal-like system, and staged as a candidate feed that would then be sampled to confirm the waste acceptance criteria is met for solidification in an LAW cementitious treatment facility. If it can be shown that LDR organics are at concentrations below the waste acceptance criteria (WAC) for cementitious stabilization and have been sufficiently removed (by historic evaporation or by filtration and ion exchange during Cs removal), destroyed (by historic in situ decomposition), or are not soluble in LAW above the WAC then additional organic treatment is not needed prior to creating a cementitious final waste form and the concept of Sample-and-Send would be proposed to establish a non-rulemaking site-specific treatment variance using the specified method of treatment “STABL” to remove sampling requirements of the waste form after treatment. Waste not meeting the WAC could either be routed to the Hanford Waste Treatment and Immobilization Plant for LAW vitrification, or further processed by evaporation or chemical oxidation before solidifying in a cementitious waste form. A key component in implementing the Sample-and-Send strategy is identifying which of the 207 LDR organic compounds associated with the RCRA Part A permit application waste codes for the Double Shell Tanks (DSTs) and Single Shell Tanks (SSTs) and any applicable Underlying Hazardous Constituents (UHCs) from 40 CFR 268.48 should be considered as potentially present and thus subject to regulation. In addition, it is also necessary to understand the solubility volatility, and reactivity of these compounds in LAW to identify which of the potentially present LDR organic compounds are not soluble above regulatory levels or are likely to have been removed by historic evaporation or destroyed by in situ decomposition reactions. If there are potentially present LDR organic compounds that have not been removed or destroyed and are soluble above regulatorily significant concentrations then a treatability variance may be needed for these species to eliminate any concerns pertaining to impermissible dilution. The spreadsheet accompanying this calculation report contains the data and logic computations needed to screen the list of 207 LDR organics associated with Hanford tank waste to identify those potentially present and to indicate which compounds may need to be included in a treatability variance.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Thiol-based pathways in the thylakoid lumen and their role in photoprotection

The long-term goal of this research is to elaborate the catalysis of thiol-disulfide transactions in the thylakoid lumen, a compartment required for transducing energy via photophosphorylation. The molecular identity of the redox players catalyzing thiol-disulfide exchanges, their relevant targets of action in vivo and how thiol-disulfide chemistry in general controls photosynthesis are the experimental questions this research aims to address. Through previous work, we documented the requirement of catalyzed disulfide formation and reduction for the biogenesis of two photosynthetic enzymes, namely Photosystem II and the cytochrome b6f complex. We established that dedicated trans-thylakoid pathways operate in these processes by delivering reducing and oxidizing power to cysteine-containing subunits of the photosynthetic complexes, which are localized in the lumen compartment. Here we focused on CCDA, CCS4 and CCS5/HCF164, the components of the disulfide-reducing pathway which maintains the heme binding cysteines of apoforms of plastid cytochrome c in the reduced form prior to covalent heme ligation. We showed that CCS4 and CCS5 operate in functionally redundant pathways for the supply of reducing power and postulate a role for CCS4 in recruiting the source of reductants to CCDA or controlling the CCDA-dependent transduction of reducing equivalents. We also demonstrate the disulfide reducing pathway operates to counter thiol oxidation of the heme-binding cysteines by disulfide forming enzyme LTO1 in the thylakoid lumen.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1973

Design handbook for gaseous fuel engine injectors and combustion chambers

Results of investigation of injection, mixing, and combustion processes using gaseous fuels and oxidizers have been summarized in handbook presenting succinct design procedures for injectors and methods for estimating combustion efficiency, chamber heat flux and stability characteristics. Handbook presents two approaches to injector and combustion chamber design: empirical and analytical.

Calhoon, D. F.↗
NASA NTRS1972

Economic analysis of crystal growth in space

Many advanced electronic technologies and devices for the 1980's are based on sophisticated compound single crystals, i.e. ceramic oxides and compound semiconductors. Space processing of these electronic crystals with maximum perfection, purity, and size is suggested. No ecomonic or technical justification was found for the growth of silicon single crystals for solid state electronic devices in space.

Ulrich, D. R.↗