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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Effect of MgO on Crystallization and Heat Transfer of Fluoride-Free Mold Fluxes

The effect of MgO on crystallization and heat transfer of fluoride-free mold fluxes was studied using single/double-hot thermocouple technique (SHTT/DHTT) and infrared emitter technique (IET), respectively. SHTT experiments demonstrated that the increase of MgO concentration promoted the crystallization tendency of mold fluxes. XRD analysis showed that the dominant phases changed from CaSiO{sub 3} to CaSiO{sub 3}/Ca{sub 2}MgSi{sub 2}O{sub 7}/Ca{sub 11}Si{sub 4}B{sub 2}O{sub 22}, and to Ca{sub 2}MgSi{sub 2}O{sub 7} as the MgO content was increased. The heat flux across mold flux disks was reduced from 671 to 615 kW/m{sup 2} in IET experiments when MgO concentration was increased from 0.9 to 4.9 mass pct.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Effects of particle size and AQDS on the flow of electron equivalents between magnetite and aqueous Fe2+

Magnetite can occur naturally in nano- to micro-size regimes and widely coexists with aqueous Fe2+ (Fe2+ (aq)) in natural environments. However, the effects of magnetite particle size on its interaction with Fe2+ (aq) in anoxic subsurface environments, particularly with redox-active organics, remain unclear. In this study, the interactions of Fe2+ (aq) with magnetite particles of 12 nm versus 109 nm (Mag-12 vs. Mag-109), with/without anthraquinone- 2,6-disulfonate (AQDS), were studied based on equilibrium Fe2+ (aq) concentrations, kinetics of AQDS reduction, and structural versus surface-localized Fe(II)/Fe(III) ratios (xstru and xsurf) of magnetite. In the absence of AQDS, Mag-12 tends to release Fe2+ (aq) at pH 7 but sorb Fe2+ (aq) at pH 8, while Fe2+ (aq) uptake by Mag-109 is observed at both pH 7 and 8. The amounts of Fe2+ (aq) adsorbed per unit area of Mag-109 is higher than that of Mag-12, due to the higher electron-accepting capacity of Mag-109 that facilitates interfacial electron transfer (IET) from surfaceassociated Fe(II) to structural Fe(III). The increases of xstru and xsurf in Mag-109 after reaction with Fe2+ (aq) at pH 7 and 8 suggest Fe2+ (aq) incorporation or electron injection into the structure of Mag-109. The presence of AQDS promotes Fe2+ (aq) uptake by both Mag-12 and Mag-109. However, AQDS reduction by Fe2+-amended Mag-12 results in the decrease of xstru and inhibits Fe2+ (aq) incorporation or electron injection into the structure. On the contrary, the increase of xstru observed in Fe2+-amended Mag-109 after reaction with AQDS suggests that Fe2+ (aq) incorporation or electron injection into the surface structure and then consequently into the interiors is more favorable for magnetite with larger particle sizes. The different flow directions of electron equivalents across the solid-solution interfaces can be attributed to the relatively higher electron-accepting capacity, i.e. redox potential, of Mag-109 than Mag-12; larger particle sizes facilitate IET from surface-associated Fe(II) to structural Fe(III) and promotes further Fe2+ (aq) uptake, culminating in the pronounced changes of redox potentials in magnetitebearing solutions. The results demonstrate that particle size and redox-active organics are important factors to affect reductive activity of Fe2+-magnetite system in redox-oscillating environments.

Peng, Huan↗
DOE OSTI2023

Integral and Separate Effects Test Facilities To Support Water Cooled Small Modular Reactors: A Review

This study reviews previous experimental facilities and test programs relevant to water-cooled reactor system design and analysis to meet regulatory compliances. This study aims to find the best solution for designing the required experiments, obtaining necessary test data, and verifying the developed computer code/models to support the new reactor design and development while minimizing cost and time while leveraging experiences from previous facilities to minimize. Nuclear reactor licensing requires supportive design, analysis, and experimental results to ensure the safety of the full-scale prototype reactor in regular operation, as well as during postulated accident scenarios. These reactor design analyses are generally performed using system codes and other associated simulation tools that require assessment, verification and validation using an appropriate experimental dataset. Experimental facilities used for reactor system safety analysis and system code assessments are categorized into integral effects test (IET) and separate effects test (SET) facilities. Further, these IET and SET experiments and studies use geometrically scaled systems to reproduce the prototype system behavior at a reasonable cost, albeit with some scaling-related distortions. The design challenge of these model facilities is to identify and minimize scaling distortions while reproducing the most important operational phenomena in steady-state operation and in postulated accident scenarios. Lessons learned from previous experimental facilities, models, and correlations can support the development of new multipurpose, scaled, hybrid, integrated, and modular experimental facilities for advanced light water-cooled small modular reactors (SMRs). Successful operation of these facilities can significantly reduce upfront reactor development and demonstration costs and time to deployment.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2025

Single-Molecule Vibrational Characterization of Binding Geometry Effects on Isocyanide–Metal Interactions

Isocyanide−metal binding is governed by σ-donation and π-back-bonding, which affects the isocyanide stretching energy, a characteristic probe for ligand−metal interactions. While extensive correlations exist between structure and spectroscopy in molecular isocyanide−metal systems, interactions of isocyanide with crystalline metallic surfaces, where ligands often bind in various geometries, remain underexplored. Conventional vibrational spectroscopies such as infrared and Raman spectroscopies lack the molecular-scale resolution to distinguish this binding inhomogeneity. In contrast, inelastic electron tunneling spectroscopy with scanning tunneling microscopy (STM-IETS) directly visualizes ligand adsorption geometries and their vibrational signatures. Using STM-IETS, we investigate a metal-adsorbed m -terphenyl isocyanide ligand and find that the adsorption geometry on Cu(100) induces a significant shift in isocyanide stretching frequency, more prominent than replacing Cu(100) with Ag(111). Density functional theory confirms that this shift arises from atomic-scale variations in coordination environments. This study elucidates how precise binding influences the vibrational fingerprints of isocyanide ligands, an often-overlooked factor in understanding the isocyanide−metal interplay.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Structural basis for cellobiose dehydrogenase action during oxidative cellulose degradation

A new paradigm for cellulose depolymerization by fungi focuses on an oxidative mechanism involving cellobiose dehydrogenases (CDH) and copper-dependent lytic polysaccharide monooxygenases (LPMO); however, mechanistic studies have been hampered by the lack of structural information regarding CDH. CDH contains a haem-binding cytochrome (CYT) connected via a flexible linker to a flavin-dependent dehydrogenase (DH). Electrons are generated from cellobiose oxidation catalysed by DH and shuttled via CYT to LPMO. Here we present structural analyses that provide a comprehensive picture of CDH conformers, which govern the electron transfer between redox centres. Using structure-based site-directed mutagenesis, rapid kinetics analysis and molecular docking, we demonstrate that flavin-to-haem interdomain electron transfer (IET) is enabled by a haem propionate group and that rapid IET requires a closed CDH state in which the propionate is tightly enfolded by DH. Following haem reduction, CYT reduces LPMO to initiate oxygen activation at the copper centre and subsequent cellulose depolymerization.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2013

Tunneling processes in asymmetric double barrier magnetic tunnel junctions with a thin top MgO layer

Dynamic conductance dI/dV and inelastic electron tunneling spectroscopy (IETS) d{sup 2}I/dV{sup 2} have been measured at different temperatures for double barrier magnetic tunnel junctions with a thin top MgO layer. The resistance in the antiparallel state exhibits a normal tunnel-like behavior, while the resistance in the parallel state shows metallic-like transport, indicating the presence of pinholes in the thin top MgO layer. Three IETS peaks are the zero-bias anomaly, interface magnons, and barrier phonons in both the parallel and antiparallel states. The zero-bias anomaly is the strongest peak in the parallel state and its intensity decreases with temperature. The magnon has the largest intensity in the antiparallel state and its intensity also decreases with temperature. The origins of the dips and peaks in the dI/dV-V curve are also discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Inelastic electron tunneling spectroscopy of local “spin accumulation” devices

We investigate the origin of purported “spin accumulation” signals observed in local “three-terminal” (3T) measurements of ferromagnet/insulator/n-Si tunnel junctions using inelastic electron tunneling spectroscopy (IETS). Voltage bias and magnetic field dependences of the IET spectra were found to account for the dominant contribution to 3T magnetoresistance, thus indicating that it arises from inelastic tunneling through impurities and defects at junction interfaces and within the barrier, rather than from spin accumulation due to pure elastic tunneling into bulk Si as has been previously assumed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Effect of electron trap states on spin-dependent transport characteristics in CoFe/MgO/n{sup +}-Si junctions investigated by Hanle effect measurements and inelastic electron tunneling spectroscopy

Spin-dependent transport properties in CoFe/MgO/n{sup +}-Si junctions were investigated by Hanle effect measurements and inelastic electron tunneling (IET) spectroscopy. The CoFe/MgO/n{sup +}-Si junctions examined in this study exhibited two different Hanle curves. In the low bias region, broad Hanle signals were mainly observed; in the high bias region, narrow Hanle signals were mainly observed. The d{sup 2}I/dV{sup 2}-V curves (which correspond to IET spectra) contain several peaks originating from phonon modes and other peaks originating from electron trap states. At the bias voltage where electron trap states are observed, Δd{sup 2}I/dV{sup 2} depends on the magnetic field and the full width at half-maximum of the Δd{sup 2}I/dV{sup 2}–H curves corresponds to that of the broad Hanle signals. These results indicate that electron trap states are located in the low energy region and cause a decrease in spin lifetime.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Probing flexible conformations in molecular junctions by inelastic electron tunneling spectroscopy

The probe of flexible molecular conformation is crucial for the electric application of molecular systems. We have developed a theoretical procedure to analyze the couplings of molecular local vibrations with the electron transportation process, which enables us to evaluate the structural fingerprints of some vibrational modes in the inelastic electron tunneling spectroscopy (IETS). Based on a model molecule of Bis-(4-mercaptophenyl)-ether with a flexible center angle, we have revealed and validated a simple mathematical relationship between IETS signals and molecular angles. Our results might open a route to quantitatively measure key geometrical parameters of molecular junctions, which helps to achieve precise control of molecular devices.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Industry Energy Tool

The Industry Energy Tool (IET) is an open-source calculator tool designed for projecting energy and emissions impacts of industrial sector energy efficiency, material efficiency, and fuel switching. Projections are available at the county and Census Region levels. The IET is based on a detailed county-level energy data set for agriculture, mining, construction, and manufacturing industries. End use energy disaggregation is provided for manufacturing industries, and some agriculture and mining industries. Process temperature disaggregation is provided for most manufacturing industries.

McMillan, Colin↗
DOE OSTI2015

Interoperability of Materials Database Systems in Support of Nuclear Energy Development and Potential Applications for Fuel Cell Material Selection

Materials database interoperability has been of great interest in recent years for information exchange in support of research and development (R&D). In response to data and knowledge sharing needs of the GenIV International Forum (GIF) for global collaboration in nuclear energy R&D, the European Commission JRC Institute for Energy and Transport (JRC-IET) and the Oak Ridge National Laboratory (ORNL) have established a materials database interoperability project that develops techniques for automated materials data exchange between systems hosted at the two institutes MatDB Online at JRC IET and the Gen IV Materials Handbook at ORNL, respectively. The work to enable automated exchange of data between the two systems leverages the XML data import and export functionalities of both systems in combination with recently developed standards for engineering materials data. The preliminary results of data communication between the two systems have demonstrated the feasibility and efficiency of materials database interoperability, which constructs an interoperation framework that can be seamlessly integrated into the high-throughput First Principles material databases and thus advance the discovery of novel materials in fuel cell applications.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Inelastic electron tunneling spectroscopy of difurylethene-based photochromic single-molecule junctions

Diarylethene-derived molecules alter their electronic structure upon transformation between the open and closed forms of the diarylethene core, when exposed to ultraviolet (UV) or visible light. This transformation results in a significant variation of electrical conductance and vibrational properties of corresponding molecular junctions. We report here a combined experimental and theoretical analysis of charge transport through diarylethene-derived single-molecule devices, which are created using the mechanically controlled break-junction technique. Inelastic electron tunneling (IET) spectroscopy measurements performed at 4.2 K are compared with first-principles calculations in the two distinct forms of diarylethenes connected to gold electrodes. The combined approach clearly demonstrates that the IET spectra of single-molecule junctions show specific vibrational features that can be used to identify different isomeric molecular states by transport experiments.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
NASA NTRS1991

The individual element test revisited

The subject of the patch test for finite elements retains several unsettled aspects. In particular, the issue of one-element versus multielement tests needs clarification. Following a brief historical review, we present the individual element test (IET) of Bergan and Hanssen in an expanded context that encompasses several important classes of new elements. The relationship of the IET to the multielement forms A, B, and C of the patch test and to the single element test are clarified.

Militello, Carmelo↗
DOE OSTI2012

Quantitative Phenomena Identification and Ranking Table (QPIRT) for Bayesian uncertainty quantification

Propagating parameter uncertainty for a nuclear reactor system code is a challenging problem due to often non-linear system response to the numerous parameters involved and lengthy computational times; issues that compound when a statistical sampling procedure is adopted, since the code must be run many times. The number of parameters sampled must therefore be limited to as few as possible that still accurately characterize the uncertainty in the system response. A Quantitative Phenomena Identification and Ranking Table (QPIRT) was developed to accomplish this goal. The QPIRT consists of two steps: a 'Top-Down' step focusing on identifying the dominant physical phenomena controlling the system response, and a 'Bottom-Up' step which focuses on determining the correlations from those key physical phenomena that significantly contribute to the response uncertainty. The Top-Down step evaluates phenomena using the governing equations of the system code at nominal parameter values, providing a 'fast' screening step. The Bottom-Up step then analyzes the correlations and models for the phenomena identified from the Top-Down step to find which parameters to sample. The QPIRT, through the Top-Down and Bottom-Up steps thus provides a systematic approach to determining the limited set of physically relevant parameters that influence the uncertainty of the system response. This strategy was demonstrated through an application to the RELAP5-based analysis of a PWR Total Loss of main Feedwater Flow (TLOFW) accident, also known as feed and bleed' scenario, . Ultimately, this work is the first component in a larger task of building a calibrated uncertainty propagation framework. The QPIRT is an essential piece because the uncertainty of those selected parameters will be calibrated to data from both Separate and Integral Effect Tests (SETs and IETs). Therefore the system response uncertainty will incorporate the knowledge gained from the database of past large IETs. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2023

Effects of Metal and Metal Ion on Biomethane Productivity during Anaerobic Digestion of Dairy Manure

To overcome major limiting factors of microbial processes in anaerobic digestion (AD), metal and metal ions have been extensively studied. However, there is confusion about the effects of metals and metal ions on biomethane productivity in previous research. In this study, Zn and Zn 2+ were selected as representatives of metals and metal ions, respectively, to investigate the effects on biomethane productivity. After the metals and metal ions at different concentrations were added to the batch AD experiments under the same mesophilic conditions, a Zn dose of 1 g/L and a Zn 2+ dose of 4 mg/L were found to cause the highest biomethane production, respectively. The results indicate that metal (Zn) and metal ion (Zn 2+ ) have different mechanisms to improve AD performance. There may be two possible explanations. To act as conductive materials in interspecies electron transfer (IET), relatively high doses of metals (e.g., 1 g/L of Zn, 10 g/L of Fe) are needed to bridge the electron transfer from syntrophic bacteria to methanogenic archaea in the AD process. As essential mineral nutrients, the AD system requires relatively low doses of metal ions (e.g., 4 mg/L of Zn 2+ , 5 mg/L of Fe 2+ ) to supplement the component of various enzymes that catalyze anaerobic reactions and transformations. This research will provide clear insight for selecting appropriate amounts of metals or metal ions to enhance biomethane productivity for industrial AD processes.

09 BIOMASS FUELS↗
DOE OSTI2016

pH-dependent electron transfer reaction and direct bioelectrocatalysis of the quinohemoprotein pyranose dehydrogenase

A pyranose dehydrogenase from Coprinopsis cinerea (CcPDH) is an extracellular quinohemoeprotein, which consists a b-type cytochrome domain, a pyrroloquinoline-quinone (PQQ) domain, and a family 1-type carbohydrate-binding module. The electron transfer reaction of CcPDH was studied using some electron acceptors and a carbon electrode at various pH levels. Phenazine methosulfate (PMS) reacted directly at the PQQ domain, whereas cytochrome c (cyt c) reacted via the cytochrome domain of intact CcPDH. Thus, electrons are transferred from reduced PQQ in the catalytic domain of CcPDH to heme b in the N-terminal cytochrome domain, which acts as a built-in mediator and transfers electron to a heterogenous electron transfer protein. The optimal pH values of the PMS reduction (pH 6.5) and the cyt c reduction (pH 8.5) differ. The catalytic currents for the oxidation of L-fucose were observed within a range of pH 4.5 to 11. Bioelectrocatalysis of CcPDH based on direct electron transfer demonstrated that the pH profile of the biocatalytic current was similar to the reduction activity of cyt c characters. - Highlights: • pH dependencies of activity were different for the reduction of cyt c and DCPIP. • DET-based bioelectrocatalysis of CcPDH was observed. • The similar pH-dependent profile was found with cyt c and electrode. • The present results suggested that IET reaction of CcPDH shows pH dependence.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Theory and Implementation of Nuclear Safety System Codes - Part II: System Code Closure Relations, Validation, and Limitations

This is Part II of two articles describing the details of thermal-hydraulic sys- tem codes. In this second part of the article series, the system code closure relationships (used to model thermal and mechanical non-equilibrium and the coupling of the phases) for the governing equations are discussed and evaluated. These include several thermal and hydraulic models, such as heat transfer coefficients for various flow regimes, two phase pressure correlations, two phase friction correlations, drag coefficients and interfacial models be- tween the fields. These models are often developed from experimental data. The experiment conditions should be understood to evaluate the efficacy of the closure models. Code verification and validation, including Separate Effects Tests (SETs) and Integral effects tests (IETs) is also assessed. It can be shown from the assessments that the test cases cover a significant section of the system code capabilities, but some of the more advanced reactor designs will push the limits of validation for the codes. Lastly, the limitations of the codes are discussed by considering next generation power plants, such as Small Modular Reactors (SMRs), analyz- ing not only existing nuclear power plants, but also next generation nuclear power plants. The nuclear industry is developing new, innovative reactor designs, such as Small Modular Reactors (SMRs), High-Temperature Gas-cooled Reactors (HTGRs) and others. Sub-types of these reactor designs utilize pebbles, prismatic graphite moderators, helical steam generators, in- novative fuel types, and many other design features that may not be fully analyzed by current system codes. This second part completes the series on the comparison and evaluation of the selected reactor system codes by discussing the closure relations, val- idation and limitations. These two articles indicate areas where the models can be improved to adequately address issues with new reactor design and development.

99 GENERAL AND MISCELLANEOUS↗