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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 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2010

Simulation of Infrared Laser Heating of Silica Using Heat Conduction and Multifrequency Radiation Diffusion Equations Adapted for Homogeneous Refractive Lossy Media

Localized, transient heating of materials using micro-scale, highly absorbing laser light has been used in many industries to anneal, melt and ablate material with high precision. Accurate modeling of the relative contributions of conductive, convective and radiative losses as a function of laser parameters is essential to optimizing micro-scale laser processing of materials. In bulk semi-transparent materials such as silicate glass melts, radiation transport is known to play a significantly larger role as the temperature increases. Conventionally, radiation is treated in the frequency-averaged diffusive limit (Rosseland approximation). However, the role and proper treatment of radiative processes under rapidly heated, high thermal gradient conditions, often created through laser-matter interactions, is at present not clear. Starting from the radiation transport equation for homogeneous, refractive lossy media, they derive the corresponding time-dependent multi-frequency diffusion equations. Zeroth and first moments of the transport equation couple the energy density, flux and pressure tensor. The system is closed by neglecting the temporal derivative of the flux and replacing the pressure tensor by its diagonal analogue. The radiation equations are coupled to a diffusion equation for the matter temperature. They are interested in modeling infrared laser heating of silica over sub-millimeter length scales, and at possibly rapid rates. Hence, in contrast to related work, they retain the temporal derivative of the radiation field. They derive boundary conditions at a planar air-silica interface taking account of reflectivities obtained from the Fresnel relations that include absorption. The effect of a temperature-dependent absorption index is explored through construction of a multi-phonon dielectric function that includes mode dispersion. The spectral dimension is discretized into a finite number of intervals yielding a system of multigroup diffusion equations. Simulations are presented. To demonstrate the bulk heat loss due to radiation and the effect of the radiation's temporal derivative, they model cooling of a silica slab, initially at 2500 K, for 10 s. Retaining the derivative enables correctly modeling the loss of photons initially present in the slab. Other simulations model irradiating silica discs (of approximately 5 mm radii and thickness) with a CO2 laser: {lambda} = 10.59 and 4.6 um, Gaussian profile, r{sub 0} = 0.5 mm for 1/e decay. By surrounding the disks in room-temperature air, they make use of the boundary conditions described above.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

High-throughput method for optimum solubility screening for homogeneity and crystallization of proteins

An optimum solubility screen in which a panel of buffers and many additives are provided in order to obtain the most homogeneous and monodisperse protein condition for protein crystallization. The present methods are useful for proteins that aggregate and cannot be concentrated prior to setting up crystallization screens. A high-throughput method using the hanging-drop method and vapor diffusion equilibrium and a panel of twenty-four buffers is further provided. Using the present methods, 14 poorly behaving proteins have been screened, resulting in 11 of the proteins having highly improved dynamic light scattering results allowing concentration of the proteins, and 9 were crystallized.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2012

New Homogeneous Standards by Atomic Layer Deposition for Synchrotron X-ray Fluorescence and Absorption Spectroscopies.

Quantification of synchrotron XRF analyses is typically done through comparisons with measurements on the NIST SRM 1832/1833 thin film standards. Unfortunately, these standards are inhomogeneous on small scales at the tens of percent level. We are synthesizing new homogeneous multilayer standards using the Atomic Layer Deposition technique and characterizing them using multiple analytical methods, including ellipsometry, Rutherford Back Scattering at Evans Analytical, Synchrotron X-ray Fluorescence (SXRF) at Advanced Photon Source (APS) Beamline 13-ID, Synchrotron X-ray Absorption Spectroscopy (XAS) at Advanced Light Source (ALS) Beamlines 11.0.2 and 5.3.2.1 and by electron microscopy techniques. Our motivation for developing much-needed cross-calibration of synchrotron techniques is borne from coordinated analyses of particles captured in the aerogel of the NASA Stardust Interstellar Dust Collector (SIDC). The Stardust Interstellar Dust Preliminary Examination (ISPE) team have characterized three sub-nanogram, {approx}1{micro}m-sized fragments considered as candidates to be the first contemporary interstellar dust ever collected, based on their chemistries and trajectories. The candidates were analyzed in small wedges of aerogel in which they were extracted from the larger collector, using high sensitivity, high spatial resolution >3 keV synchrotron x-ray fluorescence spectroscopy (SXRF) and <2 keV synchrotron x-ray transmission microscopy (STXM) during Stardust ISPE. The ISPE synchrotron techniques have complementary capabilities. Hard X-ray SXRF is sensitive to sub-fg mass of elements Z {ge} 20 (calcium) and has a spatial resolution as low as 90nm. X-ray Diffraction data were collected simultaneously with SXRF data. Soft X-ray STXM at ALS beamline 11.0.2 can detect fg-mass of most elements, including cosmochemically important oxygen, magnesium, aluminum and silicon, which are invisible to SXRF in this application. ALS beamline 11.0.2 has spatial resolution better than 25 nm. Limiting factors for Stardust STXM analyses were self-imposed limits of photon dose due to radiation damage concerns, and significant attenuation of <1500 eV X-rays by {approx}80{micro}m thick, {approx}25 mg/cm{sup 3} density silica aerogel capture medium. In practice, the ISPE team characterized the major, light elements using STXM (O, Mg, Al, Si) and the heavier minor and trace elements using SXRF. The two data sets overlapped only with minor Fe and Ni ({approx}1% mass abundance), providing few quantitative cross-checks. New improved standards for cross calibration are essential for consortium-based analyses of Stardust interstellar and cometary particles, IDPs. Indeed, they have far reaching application across the whole synchrotron-based analytical community. We have synthesized three ALD multilayers simultaneously on silicon nitride membranes and silicon and characterized them using RBS (on Si), XRF (on Si{sub 3}N{sub 4}) and STXM/XAS (holey Si{sub 3}N{sub 4}). The systems we have started to work with are Al-Zn-Fe and Y-Mg-Er. We have found these ALD multi-layers to be uniform at {micro}m- to nm scales, and have found excellent consistency between four analytical techniques so far. The ALD films can also be used as a standard for e-beam instruments, eg., TEM EELS or EDX. After some early issues with the consistency of coatings to the back-side of the membrane windows, we are confident to be able to show multi-analytical agreement to within 10%. As the precision improves, we can use the new standards to verify or improve the tabulated cross-sections.

43 PARTICLE ACCELERATORS↗
DOE OSTI2018

Heterogeneous to homogeneous melting transition visualized with ultrafast electron diffraction

The ultrafast laser excitation of matters leads to non-equilibrium states with complex solid-liquid phase transition dynamics. We used electron diffraction at mega-electronvolt energies to visualize the ultrafast melting of gold on the atomic scale length. For energy densities approaching the irreversible melting regime, we first observed heterogeneous melting on time scales of 100 ps to 1000 ps, transitioning to homogeneous melting that occurs catastrophically within 10-20 ps at higher energy densities. We showed evidence for the heterogeneous coexistence of solid and liquid. We determined the ion and electron temperature evolution and found superheated conditions. Our results constrain the electron-ion coupling rate, determine the Debye temperature and reveal the melting sensitivity to nucleation seeds.

Source record↗
DOE OSTI2016

Solution of the Hot Zero Power BEAVRS Using a Pin-Cell Homogenized Model

The validation of a reactor physics code system is an essential part of the code development process. It allows for the evaluation of the code's ability to predict and model the complex physical processes that take place in a nuclear reactor under various operational conditions. Idaho National Laboratory (INL) has been developing a set of reactor physics analysis tools within the MOOSE framework. MAMMOTH is the main reactor physics application, which integrates other MOOSE applications to solve complex multiphysics problems. Results from this study demonstrate that the MOOSE based reactor physics tools, currently under development at INL, have the flexibility to model with high accuracy the HZP condition for a standard PWR. The DRAGON5-Rattlesnake full core pin-cell homogenized simulation produces eigenvalues and detector signals that are comparable to those generated with OpenMC and nTRACER. However, many improvements are necessary to achieve higher fidelity results.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
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↗