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At least 1,639 records · Page 91

Radiation effects on the structure and alteration behavior of an SiO 2 –Al 2 O 3 –B 2 O 3 –Na 2 O glass

As borosilicate glasses are used in many countries to immobilize fission products and minor actinides after spent fuel reprocessing before storage in a deep geological repository, assessing that their chemical durability is of paramount importance. Here, pristine and preirradiated (952 MeV, 136Xe) SiO 2 –B2O 3 –Al2O 3 –Na 2 O glasses with the same molar ratios as in the French SON68 and ISG glasses have been subjected to aqueous corrosion in deionized water and in silica-saturated solution to measure the initial and longer term alteration rates. Pristine and preirradiated glasses corrode following the same mechanisms, but the preirradiation has a strong impact on the initial dissolution rate (increase by a factor of 5.6), and on the alteration layer depth in silica-saturated conditions (by two- to threefolds). The later result is related to the formation of a more porous, less passivating gel on the preirradiated glass specimen. Using both experimental spectroscopies (NMR, IR, and SFG) and classical molecular dynamics, the radiation effects on the glass structure and water diffusion have been assessed. After preirradiation, the density and the polymerization degree of the glass decrease, whereas the topological disorder increases. In consequence, water diffusion accelerates. These observations allow to correlate the radiation impact on the alteration behavior to the structural changes.

36 MATERIALS SCIENCE↗

How heteroepitaxy occurs on strontium titanate

In traditional models of heteroepitaxy, the substrate serves mainly as a crystalline template for the thin-film lattice, dictating the initial roughness of the film and the degree of coherent strain. Here, performing in situ surface x-ray diffraction during the heteroepitaxial growth of LaTiO 3 on SrTiO 3 (001), we find that a TiO 2 adlayer composed of the ( 13 × 13 ) R 33.7° and ( 2 × 2 ) R 45.0° reconstructions is a highly active participant in the growth process, continually diffusing to the surface throughout deposition. The effects of the TiO 2 adlayer on layer-by-layer growth are investigated using different deposition sequences and anomalous x-ray scattering, both of which permit detailed insight into the dynamic layer rearrangements that take place. Our work challenges commonly held assumptions regarding growth on TiO 2 -terminated SrTiO 3 (001) and demonstrates the critical role of excess TiO 2 surface stoichiometry on the initial stages of heteroepitaxial growth on this important perovskite oxide substrate material.

36 MATERIALS SCIENCE↗

Excitons in Single-Walled Carbon Nanotubes and Their Dynamics

Understanding exciton dynamics in single-walled carbon nanotubes (SWCNTs) is essential to unlocking the many potential applications of these materials. This review summarizes recent progress in understanding exciton photophysics and, in particular, exciton dynamics in SWCNTs. We outline the basic physical and electronic properties of SWCNTs, as well as bright and dark transitions within the framework of a strongly bound one-dimensional excitonic model. We discuss the many facets of ultrafast carrier dynamics in SWCNTs, including both single-exciton states (bright and dark) and multiple-exciton states. Photophysical properties that directly relate to excitons and their dynamics, including exciton diffusion lengths, chemical and structural defects, environmental effects, and photoluminescence photon statistics as observed through photon antibunching measurements, are also discussed. Finally, we identify a few key areas for advancing further research in the field of SWCNT excitons and photonics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Drop size distribution broadening mechanisms in a bin microphysics Eulerian model

In this study, processes that broaden drop size distributions (DSDs) in Eulerian models with two-moment bin microphysics are analyzed. Numerous tests are performed to isolate the effects of different physical mechanisms that broaden DSDs in two- and three-dimensional Weather Research and Forecasting model simulations of an idealized ice-free cumulus cloud. Additionally, sensitivity of these effects to modifying horizontal and vertical model grid spacings is also examined. As expected, collision-coalescence is a key process broadening the modeled DSDs. In-cloud droplet activation also contributes substantially to DSD broadening, whereas evaporation has only a minor effect and sedimentation has little effect. Cloud dilution (mixing of cloud-free and cloudy air) also broadens the DSDs considerably, whether or not it is accompanied by evaporation. This mechanism involves the reduction of droplet concentration from dilution along the cloud’s lateral edges, leading to locally high supersaturation and enhanced drop growth when this air is subsequently lifted in the updraft. DSD broadening ensues when the DSDs are mixed with those from the cloud core. Decreasing the horizontal and vertical model grid spacings from 100 m to 30 m has limited impact on the DSDs. However, when these physical broadening mechanisms (in-cloud activation, collision-coalescence, dilution, etc.) are turned off, there is a reduction of DSD width by up to ~20-50% when the vertical grid spacing is decreased from 100 m to 30 m, consistent with effects of artificial broadening from vertical numerical diffusion. Nonetheless, this artificial numerical broadening appears to be relatively unimportant overall for DSD broadening when physically based broadening mechanisms in the model are included for this cumulus case.

54 ENVIRONMENTAL SCIENCES↗

Different measures of speckle and coherence at the output of a multimode optical fiber

Excitation of a multimode fiber with a focused spatially coherent light of finite bandwidth results in a partially coherent light at the output of the fiber. In this report, we observe the properties of speckle and classical coherence of such light with analytical theory, numerical modeling, and experimentally. Of particular interest is the relationship between measures of coherence and speckle and their dependence on input source bandwidth and fiber length. Speckle contrast is easy to measure experimentally and there exist at least two different methods to generate ensembles of random speckles. We demonstrate that speckle contrast evaluated over the ensemble of external diffusers is related to the number of effective modes—one of the characteristics of beam global coherence. The other speckle contrast measure evaluated over the ensemble of random bends and twists of the fiber is related to residual coherence, which is the pedestal on the average modulus of the complex degree of the coherence function on the output endface of the fiber.

47 OTHER INSTRUMENTATION↗

Measuring Radiation Damage Dynamics By Pulsed Ion Beam Irradiation

The major goal of this project is to develop and demonstrate a novel experimental approach to access the dynamic regime of radiation damage formation processes in nuclear materials. In particular, the project exploits a pulsed-ion-beam method in order to gain insight into defect interaction dynamics by measuring effective defect interaction time constants and defect diffusion lengths. For Year 1, this project had the following major milestone: demonstration of the concept of the pulsed ion beam method for a prototypical nuclear ceramic material, SiC. The target date for this milestone is January 1, 2015. As we describe below, this milestone has been met.

36 MATERIALS SCIENCE↗

Coupling between interfacial charge and mechanical deformation at high temperatures in ceramics. Final report

Basic research, under this project, has led to new fundamental discoveries in the effect of electric field (and temperature) on diffusion kinetics, electroluminescence and electronic conductivity in ceramic materials. For example, yttria stabilized zirconia sinters in just seconds well below 1000°C, while, at the same time, exhibiting a highly non-linear rise in conductivity, and intense electroluminescence. The phenomenon has been shown to occur in nearly all ceramics whether they are ionic or electronic conductors, or insulators. The rise in conductivity leads to Joule heating but in-situ measurements with a platinum standard at APS and Brookhaven (NSLS-II) have shown that the temperatures are much below what would have been needed to sinter in a few seconds. We have explored the hypothesis that huge concentrations of Frenkel pairs of vacancies and interstitials are produced. While these point defects accelerate sintering (by the interstitials being transported to the pores and the vacancies to the grain boundaries), they may also produce electron-hole pairs which can impart high electrical conductivity or recombine to emit photons. Many measurements, including in-situ measurements of lattice expansion are consistent with this hypothesis. However, the energy barrier for generating Frenkels in zirconia for example is much larger than can be expected at temperature and electrical fields in these experiments. Most recent work suggests that short wavelength phonons play a critical role in the genesis of the “flash” phenomenon. For example, the Debye temperature has been shown to be the lower bound for initiating flash. Molecular dynamics simulations have shown that large concentrations of Frenkel pairs can form under the proliferation of “optical” phonons at the edge of the Brillouin zone, that is with a wavelength at or below the lattice parameter. This project has led to the development of new experimental techniques as well as a software hardware interface for process and control and data analysis in real time, with a time scale of less than one second. This approach spells a new paradigm in materials science research. It potential impact on high rate manufacturing is self evident.

36 MATERIALS SCIENCE↗

An Assessment of Fission Product Scrubbing in Sodium Pools Following a Core Damage Event in a Sodium Cooled Fast Reactor

The U.S. Nuclear Regulatory Commission has stated that mechanistic source term (MST) calculations are expected to be required as part of the advanced reactor licensing process. A recent study by Argonne National Laboratory has concluded that fission product scrubbing in sodium pools is an important aspect of an MST calculation for a sodium-cooled fast reactor (SFR). To model the phenomena associated with sodium pool scrubbing, a computational tool, developed as part of the Integral Fast Reactor (IFR) program, was utilized in an MST trial calculation. This tool was developed by applying classical theories of aerosol scrubbing to the decontamination of gases produced as a result of postulated fuel pin failures during an SFR accident scenario. The model currently considers aerosol capture by Brownian diffusion, inertial deposition, and gravitational sedimentation. The effects of sodium vapour condensation on aerosol scrubbing are also treated. This paper provides details of the individual scrubbing mechanisms utilized in the IFR code as well as results from a trial mechanistic source term assessment led by Argonne National Laboratory in 2016.

Fission Product Scrubbing↗

Hybrid S{sub n}-Diffusion and S{sub n}-P{sub 3} transport calculations

We investigate coupling and preconditioning techniques for 1-D hybrid neutronics calculations. Each problem is represented by two spatial regions with S{sub n} used in one region and either diffusion or P{sub 3} used in the other. For each of these two cases we define one coupling scheme and two preconditioned systems. These systems are solved with both fixed-point iteration and the GMRES Krylov method. The solution techniques are compared in terms of iteration count and CPU time per iteration. Preconditioning with a global diffusion operator is found to be very effective for the most difficult problems. (authors)

97 MATHEMATICS AND COMPUTING↗

High-fidelity simulation-driven model development for coarse-grained computational fluid dynamics

Nuclear reactor safety analysis requires analysis of a broad range of accident scenarios and determining their consequences. For a nuclear power plant behavior, it is impossible to obtain experimental data at sufficiently large scales to support calibration and validation of various system models. In single-phase flow convective problems, high-resolution methods of Computational Fluid Dynamics (CFD) such as Direct Numerical Simulation (DNS) and Large Eddy Simulation (LES) can provide high fidelity results under conditions where physical measurements are unavailable. However, such high-resolution simulations are computationally expensive and not suitable for simulation of long transient scenarios in nuclear reactor accidents. In this work, we investigate the use of a high fidelity simulation-driven approach to model sub-grid scale (SGS) effect in Coarse Grained Computational Fluid Dynamics CG-CFD. Notably, fine-mesh simulations are used to construct physics-informed statistical surrogate of coarse-mesh SGS model. For an initial analysis, we consider a case of turbulent natural convection in a volumetrically heated fluid layer with a thermally insulated lower boundary and isothermal upper boundary. This scenario of unstable stratification is relevant to turbulent natural convection in a severe nuclear reactor accident, as well as in containment mixing and passive cooling. For this type of flow, the SGS effect is modeled by an added turbulent diffusivity in the energy equation. It is shown that a global correction for the energy equation is sufficient to achieve a significant improvement to the CG-CFD prediction of thermal mixing in the fluid layer. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Computational Modeling of Molten Salt Infiltration and Oxidation in Nuclear Graphite

Graphite is utilized as a moderator and reflector in advanced nuclear reactor designs due to its high thermal conductivity, neutron moderation properties, and resistance to radiation damage. However, its longterm performance and reliability are challenged by degradation mechanisms such as molten salt infiltration in molten salt reactors (MSRs) and oxidation in gas-cooled reactors (GCRs). These mechanisms can compromise the structural integrity and operational lifetime of graphite components, necessitating a more detailed assessment of their physical behavior. This report focuses on the development of computational models for molten salt infiltration and oxidation of graphite to aid the design and performance analysis of graphite components. For molten salt infiltration, a computational framework is developed that couples incompressible Navier-Stokes and phase-field model to simulate the penetration of molten salt into graphite?s interconnected pore structure. Initial model verification is performed using two-phase flows in two dimensions, demonstrating the models ability to capture fundamental physical behavior and agree with analytical solution. This framework is then applied to a realistic IG110 nuclear graphite , where a computed tomography extracted pore geometry is used to analyse the infiltration behavior of FLiNaK molten salt. This model provides insights into how the microstructure and other relevant parameters influence the transport pathways of molten salt into graphite, potentially offering a means to rapidly evaluate a graphite grade?s resistance to infiltration. For oxidation, the report details pore-scale mass and heat transport models, describing the diffusion of gases, reaction kinetics, and thermal effects. Additionally, this report highlights inconsistencies in the existing volume-averaged macroscopic model, particularly in upscaling of reaction kinetics and flux terms, and surface to volume transformations. These inconsistencies suggest that current formulations may not accurately capture the experimentally observed graphite oxidation process, highlighting the need for improved model development. This work advances the development of physics-based computational models for graphite degradation, contributing to improved predictive models for next-generation nuclear reactor designs. Future efforts will focus on refining the infiltration model to address non-physical behaviors and enhance its robustness. Additionally, for oxidation, further studies will employ the principles of volume averaging to rigorously derive the upscaled equations, potentially in collaboration with subject matter experts.

Computational Modeling of Molten Salt Infiltration↗

Probing the Impact of Vacancy Diffusion on Void Dynamics at the Lithium Metal–Solid Electrolyte Interface

Lithium (Li) metal-based solid-state batteries (SSBs) are considered promising candidates for next-generation energy storage due to their superior energy density and enhanced safety compared to conventional Li-ion systems. However, their practical application is limited by challenges such as void formation at the Li-solid electrolyte (SE) interface, which disrupts ion transport and accelerates interfacial degradation. This work investigates how the coupled effects of electro-dissolution kinetics and surface diffusion at the Li metal surface govern the evolution of interfacial morphology during stripping. This work examines the influence of three distinct surface diffusion modes, which are terrace diffusion, step diffusion, and interlayer diffusion, on maintaining interfacial stability. In addition, how the dominant surface diffusion mechanism can overcome the contact loss due to high reaction kinetics is explored. Furthermore, the roughness of the Li metal anode surface is quantified, and the influence of different diffusion mechanisms on the evolution of the dynamic solid–solid interface is examined. The critical role of temperature in enhancing Li surface diffusivity and expanding the regime of stable contact is highlighted. By identifying distinct regimes of interface stability, this study analyzes how non-uniform electrochemical dynamics dictate void morphology evolution and interfacial contact. These insights offer guiding principles for engineering robust Li–SE interfaces in SSBs.

lithium metal anode↗

Computational transport methodology based on decomposition of a problem domain into transport and diffusive subdomains

A large class of radiative transfer and particle transport problems contain highly diffusive regions. It is possible to reduce computational costs by solving a diffusion problem in diffusive subdomains instead of the transport equation. This enables one to decrease the dimensionality of the transport problem. In this paper we present a methodology for decomposition of a spatial domain of a transport problem into transport and diffusion subregions. We develop methods for solving one-group problems in 1D slab geometry. To identify and locate diffusive regions, we develop metrics for measuring transport effects that are based on the quasidiffusion (Eddington) factor. We present the results of test problems that demonstrate the accuracy of the proposed methodology.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Joule heat generation in thermionic cathodes of high-pressure arc discharges

The nonlinear surface heating model of plasma-cathode interaction in high-pressure arcs is extended to take into account the Joule effect inside the cathode body. Calculation results are given for different modes of current transfer to tungsten cathodes of different configurations in argon plasmas of atmospheric or higher pressures. Special attention is paid to analysis of energy balances of the cathode and the near-cathode plasma layer. In all the cases, the variation of potential inside the cathode is much smaller than the near-cathode voltage drop. However, this variation can be comparable to the volt equivalent of the energy flux from the plasma to the cathode and then the Joule effect is essential. Such is the case of the diffuse and mixed modes on rod cathodes at high currents, where the Joule heating causes a dramatic change of thermal and electrical regimes of the cathode. The Joule heating has virtually no effect over characteristics of spots on rod and infinite planar cathodes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

A comparative study about electronic structures at rubrene/Ag and Ag/rubrene interfaces

The contact between the electrode and the organic semiconductor is one of the most crucial factors in determining the organic device performance. The development and production technology of different organic devices require the understanding of different types of metal/organic semiconducting thin film interfaces. Comparisons about the electronic structures at Rubrene/Ag and Ag/Rubrene interfaces have been studied using photoemission spectroscopy. The Ag on rubrene interfaces is found to show more interesting and complex natures than its counterpart. The vacuum level (VL) was shifted about 0.51 eV from push back effect for deposition of 5 Å rubrene onto Ag film whereas the electronic features of silver was only suppressed and no energy shift was resulted. While the deposition of 5 Å Ag onto rubrene film leads to the diffusion of the Ag atoms, as a cluster with quantum size effect, inside the film. Angle dependent XPS measurement indicates that diffused metal clusters were present at entire probed depth of the film. Moreover these clusters dope the uppermost surface of the rubrene film which consequences a shift of the electronic states of thick organic film towards higher binding energy. The VL was found to shift about 0.31 eV toward higher binding energy whereas the shift was around 0.21 eV for the electronic states of rubrene layer.

36 MATERIALS SCIENCE↗

Enhanced efficiency of large-area dye-sensitized solar cells by light-scattering effect using multilayer TiO2 photoanodes

Highlights: • DSSCs with an active area of 100.6 cm{sup 2} and light-scattering layers are fabricated. • The light-scattering effect is shown to enhance the light absorption in the red part of the solar spectrum. • The light-scattering effect is more important than the dye adsorption capacity for TiO{sub 2} photoanodes with same thickness. • The highest power conversion efficiency of 7.52% has been obtained by the DSSC with optimized conditions. - Abstract: In order to reduce the usage of photoactive dye and improve light harvesting by the photoanode of dye-sensitized solar cells (DSSCs), TiO{sub 2} scatting layers were introduced. We have investigated the light-scattering effect in large-area DSSCs with an active area of 100.6 cm{sup 2} that contain diffusing or reflective layers. The result shows that the light-scattering effect is more important than the dye adsorption capacity for the light harvesting property of TiO{sub 2} photoanodes with same thickness, and the light-scattering effect is shown to enhance the light absorption in the red part of the solar spectrum. The highest power conversion efficiency of 7.52% has been obtained by the cell with optimized high dye adsorption layer and high light-scattering layer, which is 9.5% higher than that of the cell without the light-scattering layer (6.87%).

14 SOLAR ENERGY↗

Microscopic Dynamics in an Ionic Liquid Augmented with Organic Solvents

We introduce the complex microscopic dynamics of 1-butyl-3-methyl-imidazolium bis(trifluromethylsulfonyl)imide, [Bmim + ][TFSI – ], ionic liquid mixed with organic solvents to improve its properties for energy storage applications. To probe the microscopic dynamics on different length and time scales, we have used different neutron scattering spectrometers for quasielastic neutron scattering measurements to compare the effects of solvation in several organic solvents with nearly the same dipole moment but broadly varying bulk diffusivity. The ionic liquid–solvent mixtures show a nanoscopic phase separation into an ionic liquid-rich and a solvent-rich phase, as revealed by the model-free dynamic susceptibility data and further corroborated by the cluster histogram analysis of molecular dynamics (MD) simulation. In both phases, we observe a long-range translational mobility of the [Bmim + ] cation, which scales with the bulk diffusivities of the organic solvents; this correlation becomes stronger in the solvent-rich phase. Furthermore, various localized motion modes of the [Bmim + ] cation are observed. A combination of neutron scattering and MD simulations reveals the parameters governing solvent-controlled diffusivity in an ionic liquid, which helps formulate new electrolytes optimized for effective energy storage devices.

25 ENERGY STORAGE↗

Transport formulation of the gyrokinetic turbulence

Nonlinear gyrokinetic equation is formulated in the Fokker-Planck form that puts the effects of the turbulent wave scattering into the divergence of a diffusive-convective flux in the phase space, unified with the binary collision operator. The macroscopic transport fluxes of the particle and heat transport due to the gyrokinetic turbulence are systematically derived, with the diffusive and convective fluxes and the nonlinear turbulence heating rate identified. The proposed theory includes the ponderomotive effects on the turbulent convection and heating, which were not included in the previous quasilinear theory.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗