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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 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Single Atom Catalysis: An Analogy between Heterogeneous and Homogeneous Catalysts

In recent years, enormous efforts have been invested to improve the atom-efficiency of metal catalysts by decrease the size of metal particles to the limit of isolated atoms in heterogenous catalysis, termed single atom catalysts (SACs). In addition to being atom-efficient, these SACs are increasingly gaining attention due to the unique reactivity and selectivity they have exhibited in industrially relevant reactions, including both oxidation and hydrogenation reactions. Clear parallels can be drawn between heterogeneous SACs and their analogous homogeneous catalysts. In this chapter, we highlight SACs that demonstrate this relationship and report on relevant, recent developments in the field of single atom catalysis.

Yuk, Simuck F.↗
DOE OSTI2023

Technical Lignin Fractionation: A Powerful Tool for Lignin Structure Homogenization and Its Application

Extracted lignin as a by-product of pulping and bio-refining processes is the main available bio-phenolic polymer. The structural complexity, polydispersity, and black color of lignin are the main limiting factors for its application. Preparation of lignin with lower structural complexity and polydispersity through lignin fractionation is one of the primary solutions to engineer lignin into a value-added material. Sequential lignin fractionation was developed based on pH reduction from alkaline to acidic using mineral acids and was recently optimized using carbon dioxide as a pH controller. The partial solubility of lignin in organic solvents is another promising method for lignin fractionation. Organic solvents with different polarity and solubility factors are able to fractionate lignin, yielding a more homogeneous chemical structure. As a modification of the lignin fractionation process, the use of solvents, water/organic solvent mixtures, such as alcohols, and acetic acid from room to high temperature has been proposed as a greener method for lignin fractionation. Using membrane technology is another promising method and current results indicate its good potential for lignin recovery and fractionation.

Sadeghifar, Hasan↗
DOE OSTI2012

Environment-based pin-power reconstruction method for homogeneous core calculations

Core calculation schemes are usually based on a classical two-step approach associated with assembly and core calculations. During the first step, infinite lattice assemblies calculations relying on a fundamental mode approach are used to generate cross-sections libraries for PWRs core calculations. This fundamental mode hypothesis may be questioned when dealing with loading patterns involving several types of assemblies (UOX, MOX), burnable poisons, control rods and burn-up gradients. This paper proposes a calculation method able to take into account the heterogeneous environment of the assemblies when using homogeneous core calculations and an appropriate pin-power reconstruction. This methodology is applied to MOX assemblies, computed within an environment of UOX assemblies. The new environment-based pin-power reconstruction is then used on various clusters of 3x3 assemblies showing burn-up gradients and UOX/MOX interfaces, and compared to reference calculations performed with APOLLO-2. The results show that UOX/MOX interfaces are much better calculated with the environment-based calculation scheme when compared to the usual pin-power reconstruction method. The power peak is always better located and calculated with the environment-based pin-power reconstruction method on every cluster configuration studied. This study shows that taking into account the environment in transport calculations can significantly improve the pin-power reconstruction so far as it is consistent with the core loading pattern. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2013

MOX recycling in GEN 3 + EPR Reactor homogeneous and stable full MOX core

In the case of the EPR (European Pressurized Reactor) reactor, 100% MOX core management is possible with simple design adaptations which are not significantly costly. 100% MOX core management offers several highly attractive advantages. First, it is possible to have the same plutonium content in all the rods of a fuel assembly instead of having rods with 3 different plutonium contents, as in MOX assemblies in current PWRs. Secondly, the full MOX core is more homogeneous. Thirdly, the stability of the core is significantly increased due to a large reduction in the Xe effect. Fourthly, there is a potential for the performance of the MOX fuel to match that of new high performance UO{sub 2} fuel (enrichment up to 4.95 %) in terms of increased burn up and cycle length. Fifthly, since there is only one plutonium content, the manufacturing costs are reduced. Sixthly, there is an increase in the operating margins of the reactor, and in the safety margins in accident conditions. The use of 100% MOX core will improve both utilisation of natural uranium resources and reductions in high level radioactive waste inventory.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2016

Simulation of Boiling Flow in a Helical Coil Using a Homogeneous Equilibrium Model with the Nek-2P CFD Code

Recent developments in the field of nuclear energy have lead to an increased interest in the design of helically coiled steam generators. In particular, their compact size, and high heat transfer rates make them ideal for small modular reactors. This has lead to a renewed effort to investigate the characteristics of fluid flow and heat transfer in and around helical coils both numerically and experimentally. The focus of this work is on the development of a consistent modeling, formulation, and simulation framework for boiling flows in helical coils using the highly scalable Nek-2P CFD code. As a first step, two phase flow is accounted for using a homogeneous equilibrium model. Results for both single and multiphase flows are compared to results obtained from Star-CCM+. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2020

In Situ Structural Determination of a Homogeneous Ruthenium Racemization Catalyst and Its Activated Intermediates Using X-Ray Absorption Spectroscopy

The activation process of a known Ru-catalyst, dicarbonyl(pentaphenylcyclopentadienyl)ruthenium chloride, has been studied in detail using time resolved in situ X-ray absorption spectroscopy. The data provide bond lengths of the species involved in the process as well as information about bond formation and bond breaking. On addition of potassium tert-butoxide, the catalyst is activated and an alkoxide complex is formed. The catalyst activation proceeds via a key acyl intermediate, which gives rise to a complete structural change in the coordination environment around the Ru atom. The rate of activation for the different catalysts was found to be highly dependent on the electronic properties of the cyclopentadienyl ligand. During catalytic racemization of 1-phenylethanol a fast-dynamic equilibrium was observed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Poisoning of Ru/C by homogeneous Brønsted acids in hydrodeoxygenation of 2,5-dimethylfuran via catalytic transfer hydrogenation

It has been proposed that the combination of metal and acid sites is critical for effective ring opening of biomass-derived furans to linear molecules, a reaction that holds promise for the production of renewable polymer precursors and alkanes. As such, in this work, we use 2,5-dimethylfuran (DMF) as a model compound to investigate hydrogenolysis and hydrogenation pathways using a combination of H 2 SO 4 and Ru-mediated catalytic transfer hydrogenation in 2-propanol. Acid-catalyzed hydrolytic ring opening of DMF to 2,5-hexanedione (HDN) occurs readily at 80 °C with a selectivity of 89% in 2-propanol. Over Ru/C, HDN is fully converted after only 2 h at 80 °C, forming a mixture of both ring-closed products (~68% total yield), i.e., 2,5-dimethyltetrahydrofuran (DMTHF) and 2,5-dimethyl-2,3-dihydrofuran (DMDHF), as well as ring opened products (~28% total yield), i.e., 2,5-hexanediol (2,5-HDL) and 2-hexanol (HOL). Rather than observing sequential hydrolysis/hydrogenation reactions, we observe severe suppression of metal chemistry when having both Ru/C and H 2 SO 4 in the reaction system. While minor leaching of Ru occurs in the presence of mineral acids, X-ray photoelectron spectroscopy coupled with CO chemisorption studies suggest that the primary cause of the lack of Ru-mediated chemistry is poisoning by strongly adsorbed sulfate species. This hypothesis is supported by the observation of Ru-catalyzed chemistry when replacing H 2 SO 4 with Nafion, a solid Brønsted acid, as sulfonic acid groups tethered to the polymer backbone cannot adsorb on the metal sites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Synthesis of LiNiO2 cathode materials with homogeneous Al doping at the atomic level

Aluminum doped LiNiO2 cathode materials are synthesized by using Raney nickel as the starting material. The structure and composition are characterized by X-ray diffraction (XRD) and scanning electron microscopy (SEM) coupled with elemental mapping. The lithium deficiency is analyzed by Rieveld refinement. The initial capacity and retention of capacity are correlated to the lithium deficiency of the resulting cathode material. Using strong oxidant of Li2O2 in the synthesis results in materials with improved electrochemical cyclability. The improvement is related to the diminishing of lithium deficiency in strong oxidizing synthesis conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Quantitative Encapsulation and Homogeneity Assessment of Sol–Gel Based Nuclear Explosive Debris Simulants

Nuclear explosive debris simulants are an important material in training and validating aspects of post-detonation nuclear forensic processes. Realistic simulants should replicate several aspects of nuclear explosive debris such as the size, shape, color, density, and chemical and radiological properties. Silica particles produced via sol-gel synthesis have recently been found to successfully reproduce many of these parameters including the controllable incorporation of radionuclide content. However, to be useful as a benchmarking material for validation and verification of laboratory methodologies, radionuclide content from batch-to-batch must be reproducible. Here, in this work, we explore the variance in radionuclide distribution incorporated into sol-gel benchmarking materials with respect to sample subdivision. Results will help inform the sample sizes required to minimize variance between samples.

36 - MATERIALS SCIENCE↗