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At least 901 records · Page 50
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Study on Modeling of Nuclear Fuel End Drop during a Hypothetical Accident

It is well known that shell elements have been used to model the cladding of single nuclear fuel pins. These have been used, for example, to analyze the response of a fuel assembly by assuming that all fuel pins in a fuel assembly deform in the same pattern. It is increasingly significant to model the entire fuel assembly in order to capture more realistically the behavior of each individual nuclear fuel during a hypothetical accident in a manner that can account for interactions among single pins. However, modeling each individual fuel pin in an entire fuel assembly using shell elements will result in models with large amount of elements and degrees of freedom that take correspondingly larger amount of computational times to execute. Therefore, modeling the nuclear fuel assembly with beam elements may become an option. This paper presents the results of a set of analysis with the LS-DYNA finite element software that investigated the differences and similarities of modeling nuclear fuel assemblies using either shell elements or beam elements. This study provides additional insights on the appropriateness of using beam element models of the fuel pins in the simulation of a hypothetical accident. In this study, two single pin models, a single pin model using shell elements and a single beam model using beam elements, are constructed to analyze end drop scenarios with the LS-DYNA code. Each model is then analyzed for a 19 ft end drop scenario (linear behavior) and 30 ft end drop scenario (non-linear behavior). Comparisons are made between the results obtained with the single pin shell model and with the single pin beam model to study the differences and similarities resulting from the two modeling approaches. In this study, a B and W 15x15 PWR fuel is analyzed for both 30 ft and 19 ft end hypothetical accident drops using both single pin finite element model with shell elements and beam elements for the fuel cladding. It is found that for the 19 ft end drop, the difference in the Max/Min total axial strains is about 12% between the two models. For the 30 ft end drop, the maximum total axial strains calculated with both models is similar, and a difference of about 12% is observed for the minimum total axial strains calculated by the two models. Advantages of the single pin shell model are that it permits consideration of internal pressures and may capture local buckling. Therefore, use of beam elements to model the fuel cladding needs to take into account the possible significance of local buckling and internal pressurization for the problem being analyzed. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2019

Elastic Properties and Fracture Behaviors of Biaxially Deformed, Polymorphic MoTe 2

Biaxial deformation of suspended membranes widely exists and is used in nanoindentation to probe elastic properties of structurally isotropic two-dimensional (2D) materials. However, the elastic properties and, in particular, the fracture behaviors of anisotropic 2D materials remain largely unclarified in the case of biaxial deformation. MoTe 2 is a polymorphic 2D material with both isotropic (2H) and anisotropic (1T' and T d ) phases and, therefore, an ideal system of single-stoichiometric materials with which to study these critical issues. Here, we report the elastic properties and fracture behaviors of biaxially deformed, polymorphic MoTe 2 by combining temperature-variant nanoindentation and first-principles calculations. It is found that due to similar atomic bonding, the effective moduli of the three phases deviate by less than 15%. However, the breaking strengths of distorted 1T' and T d phases are only half the value of 2H phase due to their uneven distribution of bonding strengths. Fractures of both isotropic 2H and anisotropic 1T' phases obey the theorem of minimum energy, forming triangular and linear fracture patterns, respectively, along the orientations parallel to Mo–Mo zigzag chains. Furthermore, our findings not only provide a reference database for the elastic behaviors of versatile MoTe 2 phases but also illuminate a general strategy for the mechanical investigation of any isotropic and anisotropic 2D materials.

36 MATERIALS SCIENCE↗
NASA NTRS2008

Oxidation Behavior of Carbon Fiber-Reinforced Composites

OXIMAP is a numerical (FEA-based) solution tool capable of calculating the carbon fiber and fiber coating oxidation patterns within any arbitrarily shaped carbon silicon carbide composite structure as a function of time, temperature, and the environmental oxygen partial pressure. The mathematical formulation is derived from the mechanics of the flow of ideal gases through a chemically reacting, porous solid. The result of the formulation is a set of two coupled, non-linear differential equations written in terms of the oxidant and oxide partial pressures. The differential equations are solved simultaneously to obtain the partial vapor pressures of the oxidant and oxides as a function of the spatial location and time. The local rate of carbon oxidation is determined at each time step using the map of the local oxidant partial vapor pressure along with the Arrhenius rate equation. The non-linear differential equations are cast into matrix equations by applying the Bubnov-Galerkin weighted residual finite element method, allowing for the solution of the differential equations numerically.

Sullivan, Roy M.↗
DOE OSTI2019

Epitaxial TiO x Surface in Ferroelectric BaTiO 3 : Native Structure and Dynamic Patterning at the Atomic Scale

Surfaces and interfaces of ferroelectric oxides exhibit enhanced functionality, and therefore serve as a platform for novel nano and quantum technologies. Experimental and theoretical challenges associated with examining the subtle electro-chemo-mechanical balance at metal-oxide surfaces have hindered the understanding and control of their structure and behavior. Here, we combine advanced electron-microscopy and first-principles thermodynamics methods to reveal the atomic-scale chemical and crystallographic structure of the surface of the seminal ferroelectric BaTiO 3 . Here, we show that the surface is composed of a native < 2-nm thick TiOx rock-salt layer in epitaxial registry with the BaTiO 3 . Using electron-beam irradiation, we successfully patterned artificially TiO x sites with sub-nanometer resolution, by inducing Ba escape. Therefore, our work offers electro-chemo-mechanical insights into ferroelectric surface behavior in addition to a method for scalable high-resolution beam-induced chemical lithography for selectively driving surface phase transitions, and thereby functionalizing metal-oxide surfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

DUET - Distribution of Understory using Elliptical Transport: A mechanistic model of leaf litter and herbaceous spatial distribution based on tree canopy structure

Heterogeneity in surface fuels produced by overstory trees and understory vegetation is a major driver of fire behavior and ecosystem dynamics. Previous attempts at predicting tree leaf and needle litter accumulation over time have been constrained in scope to probabilistic models that consider a limited number of key factors influencing tree litter dispersal patterns and decomposition processes. Here we present a mechanistic model for estimating variation in surface fuels called the Distribution of Understory using Elliptical Transport (DUET). DUET uses a pre-generated voxelated canopy array and distributes the leaf litter from the trees in an elliptical shape based on tree species characteristics, wind data, and location-specific features. DUET then calculates grass growth between trees and around the litter patterns and sets moisture levels based on relative humidity. In this study, we use DUET to simulate spatial distributions of leaf litter and illustrate model sensitivity to several parameters, providing inputs for testing fuel spatial heterogeneity impacts on fire behavior using process-based models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Compositional simulation of hydrocarbon recovery from oil shale reservoirs with diverse initial saturations of fluid phases by various thermal processes

We have studied the hydrocarbon production from oil shale reservoirs filled with diverse initial saturations of fluid phases by implementing numerical simulations of various thermal in-situ upgrading processes. We use our in-house fully functional, fully implicit, and non-isothermal simulator, which describes the in-situ upgrading processes and hydrocarbon recovery by multiphase-multicomponent systems. We have conducted two sets of simulation cases—five-spot well pattern problems and Shell In-situ Conversion Process (ICP) problems. In the five-spot well pattern problems, we have analyzed the effects of initial fluid phase that fills the single-phase reservoir and thermal processes by four cases—electrical heating in the single-phase-aqueous reservoir, electrical heating in the single-phase-gaseous reservoir, hot water injection in the single-phase-aqueous reservoir, and hot CO 2 -injection in the single-phase-gaseous reservoir. In the ICP problems, we have analyzed the effects of initial saturations of fluid phases that fill two-phase-aqueous-and-gaseous reservoir by three cases—initial aqueous phase saturations of 0.16, 0.44, and 0.72. Through the simulation cases, system response and production behavior including temperature profile, kerogen fraction profile, evolution of effective porosity and absolute permeability, phase production, and product selectivity are analyzed. In the five-spot well pattern problems, it is found that the hot water injection in the aqueous phase reservoir shows the highest total hydrocarbon production, but also shows the highest water-oil-mass-ratio. Productions of phases and components show very different behavior in the cases of electrical heating in the aqueous phase reservoir and the gaseous phase reservoir. In the ICP problems, it is found that the speed of kerogen decomposition is almost identical in the cases, but the production behavior of phases and components is very different. It is found that more liquid organic phase has been produced in the case with the higher initial saturation of aqueous phase by the less production of gaseous phase.

04 OIL SHALES AND TAR SANDS↗
DOE OSTI2019

Effect of Nozzle Port Angle on Transient Flow and Surface Slag Behavior During Continuous Steel-Slab Casting

Undesirable flow variations can cause severe instabilities at the interface between liquid mold flux and molten steel across the mold top-region during continuous steel casting, resulting in surface defects in the final products. A three-dimensional Large Eddy Simulation (LES) model using the volume of fluid method for the slag and molten steel phases is validated with plant measurements, and applied to gain new insights into the effects of nozzle port angle on transient flow, top slag/steel interface movement, and slag behavior during continuous slab casting under nominally steady conditions. Upward-angled ports produce a single-roll flow pattern with lower surface velocity, due to rapid momentum dissipation of the spreading jet. However, strong jet wobbling from the port leads to greater interface variations. Severe level drops allow easy entrapment of liquid flux by the solidifying steel shell at the meniscus. Sudden level rises may also be detrimental, leading to overflow of the solidified meniscus region. Downward-angled ports produce a classic double-roll pattern with less jet turbulence and a more stable interface everywhere except near the narrow faces. Finally, the flow patterns, surface velocity, and level predicted from the validated LES model are compared with steady-state standard k-ε model predictions.

36 MATERIALS SCIENCE↗
DOE OSTI2023

The use of gas chromatography – high resolution mass spectrometry for suspect screening and non-targeted analysis of per- and polyfluoroalkyl substances

This study is a workflow development for the analysis, identification, and categorization of per- and polyfluoroalkyl substances (PFAS) using gas chromatography-high resolution mass spectrometry (GC-HRMS) with non-targeted analysis (NTA) and suspect screening techniques. The behavior of various PFAS in a GC-HRMS was studied with regards to retention indices, ionization susceptibility, fragmentation patterns, etc. A custom PFAS database was constructed from 141 diverse PFAS. The database contains mass spectra from electron ionization (EI) mode, as well as MS and MS/MS spectra from positive and negative chemical ionization (PCI and NCI, respectively) modes. Common fragments of PFAS were identified across a diverse set of 141 PFAS analyzed. A workflow for suspect screening of PFAS and partially fluorinated products of incomplete combustion/destruction (PICs/PIDs) was developed which utilized both the custom PFAS database and external databases. PFAS and other fluorinated compounds were identified in both a challenge sample (designed to test the identification workflow) and incineration samples suspected to contain PFAS and fluorinated PICs/PIDs. The challenge sample resulted in a 100% true positive rate (TPR) for PFAS which were present in the custom PFAS database. In conclusion, several fluorinated species were tentatively identified in the incineration samples using the developed workflow.

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

Laser lift-off scribing of the CZTSe thin-film solar cells at different pulse durations

Here, the transition to fully sized solar modules requires additional three-step laser structuring processes to preserve small-scale cell efficiencies over the large areas. The adjacent cell isolation (the P3 scribe) was found to be the most sensitive process in the case of laser induced damage. The laser induced layer lift-off mechanism seems to be a very attractive process for the P3 patterning, since almost all the laser affected material is removed by mechanical spallation. However, a laser induced layer spallation behavior together with scribe electrical validation under the different laser pulse durations was not investigated extensively in the past. Therefore, we report our novel results on the P2 and P3 laser lift-off processing of the Cu 2 ZnSn(S, Se 4 ) (CZTSe) thin-film solar cells covering the pulse duration range from 300 fs to 60 ps. Shorter sub-ps pulses enabled us to process smaller P2 and P3 craters, although the lift-off threshold fluences were higher compared to the longer ps pulses. In the case of the layer lift-off, the laser radiation had to penetrate through the layer stack down to the CZTSe/Mo interface. At shorter sub-ps pulses, the nonlinear effects triggered absorption of the laser radiation in the bulk of the material, resulting in increased damage of the CZTSe layer. The Raman measurements confirmed the CZTSe surface stoichiometry changes for shorter pulses. Furthermore, shorter pulses induced higher electrical conductivity of a scribe, resulting in lower photo-electrical efficiency during the mini-module simulation. In the case of the P3 lift-off scribing, the 10 ps pulses were more favorable than shorter femtosecond pulses.

14 SOLAR ENERGY↗
DOE OSTI2018

Elucidating Molecular Interactions in Glycerol Adsorption at the Metal–Water Interface with Density Functional Theory

Glycerol is an extremely versatile platform molecule for chemical and fuel production, as evidenced by successful demonstrations in electrochemical and thermochemical processes, where key catalytic chemistries occur at the solid–liquid interface. Despite the remarkable progress made in enriching the first-principles-based computational tool set to reveal and characterize solvent structures in the past decade, techniques for realistic and efficient molecular-level modeling to study aqueous-phase glycerol chemistry are still far from mature. Many aqueous-phase catalytic systems are deemed too complex for routine modeling because of their highly correlated structures at the heterogeneous solid–liquid interface. This invited feature article merges recent developments in quantum mechanical solvation models and oxygenated hydrocarbon conversion chemistry by revisiting the molecular interactions of adsorbed glycerol and its dehydrogenation intermediates at the water–metal interface. Explicit participation of water through the establishment of water–adsorbate, water–water, and water–metal interactions on Pt(111) was investigated using density functional theory. In periodic models, the adsorption favors networklike structures with adsorbates as nodal points linked by coadsorbed water molecules. We also showed that these adsorption patterns actually preserve the original bond-order-based scaling relationship framework established without the consideration of solvent. This behavior can be exploited to improve computational efficiency for future analysis of catalytic polyol conversions in the aqueous-phase environment.

Shan, Nannan↗
DOE OSTI2024

Identifying Topological Defects in Lamellar Phases through Contour Analysis of Complex Wave Fields

Lamellar phases frequently contain structural imperfections that significantly affect their behaviors and properties. Our previous research successfully reconstructed real-space configurations of defective lamellar phases from diffuse scattering patterns, indicating the presence of phase vortices as a potential method for identifying topological defects disrupting the smectic ordering. Here, this report presents a mathematical framework using regularized wave fields to represent defective lamellar structures in real space. Phase singularities, resulting from the interference of random waves and indicating lamellar order disruption, are identified through a contour integral. These wave fields, derived from coherent scattering in reciprocal space, were validated via computational benchmarks analyzing small-angle neutron scattering data from AOT surfactant solutions, facilitating further statistical analysis of the defects. Our study highlights the potential to extract meaningful information about topological defects in lyotropic phases by inversely analyzing experimentally measured two-point static correlations. Our method allows for detailed structural analysis of various lyotropic phases, both particulate and nonparticulate, in their quiescent states and facilitates quantitative investigation of defects’ role in phase transitions. By integrating small-angle scattering, deep learning, and vortex tangle analysis, our comprehensive approach shows promise in addressing complex challenges in the structural analysis of soft matter systems.

36 MATERIALS SCIENCE↗
DOE OSTI2019

In Quest of Calibration Density and Consistency in Hydrologic Modeling: Distributed Parameter Calibration against Streamflow Characteristics

Conventional basin-by-basin approaches to calibrate hydrologic models are limited to gauged basins and typically result in spatially discontinuous parameter fields. Moreover, the consequent low calibration density in space falls seriously behind the need from present-day applications like high resolution river hydrodynamic modeling. In this study we calibrated three key parameters of the Variable Infiltration Capacity (VIC) model at every 1/8° grid-cell using machine learning-based maps of four streamflow characteristics for the conterminous United States (CONUS), with a total of 52,663 grid-cells. This new calibration approach, as an alternative to parameter regionalization, applied to ungauged regions too. A key difference made here is that we tried to regionalize physical variables (streamflow characteristics) instead of model parameters whose behavior may often be less well understood. The resulting parameter fields no longer presented any spatial discontinuities and the patterns corresponded well with climate characteristics, such as aridity and runoff ratio. The calibrated parameters were evaluated against observed streamflow from 704/648 (calibration/validation period) small-to-medium-sized catchments used to derive the streamflow characteristics, 3941/3809 (calibration/validation period) small-to-medium-sized catchments not used to derive the streamflow characteristics as well as five large basins. Comparisons indicated marked improvements in bias and Nash-Sutcliffe efficiency. Model performance was still poor in arid and semiarid regions, which is mostly due to both model structural and forcing deficiencies. Although the performance gain was limited by the relative small number of parameters to calibrate, the study and results here served as a proof-of-concept for a new promising approach for fine-scale hydrologic model calibrations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Structural and dielectric behavior of Cr{sup 3+} and Gd{sup 3+} substituted Ni-Zn nano ferrites

A series of Gd{sup 3+} doped nano crystalline Ni{sub 0.6}Zn{sub 0.4}Cr{sub 0.5}Gd{sub x}Fe{sub 1.5-x}O{sub 4} (where x=0. 00, 0.02, 0.04, 0.06) were prepared by solution combustion method using oxalyl dehydrazide (ODH) as a fuel. The Structural and dielectric behavior of as synthesized material was characterized through X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR). XRD pattern reveals that the formation of single phase with cubic spinel structure. The average crystallite size and lattice parameter were found to increase with increasing Gd{sup 3+} concentration. The FTIR spectra shows two strong absorption bands at 387 cm{sup −1} and 564 cm{sup −1} both represents tetrahedral and octahedral stretching bonds respectively. The dielectric properties were carried out as a function of frequency and composition with the frequency range 40Hz to 10MHz. All the samples show the collective contribution of n-type and p-type carriers. The permittivity were found to decrease with increasing of Gd{sup 3+} concentration this is due to hopping off electrons and charge transport which is typical characteristic of polar dielectrics. Complex impedance was studied to know the contribution of grains and grain boundary resistance has explained according to the Maxwell Wagener type two layer model.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2026

Statistical Analysis of Inter-Area Oscillations in the U.S. Eastern Interconnection: A 2017-2023 Perspective

Recent advancements and the accumulation of high-resolution, long-term phasor measurement unit (PMU) data have provided detailed insights into inter-area oscillations in power grids. This study conducts a comprehensive statistical analysis of inter-area oscillations within the United States Eastern Interconnection from 2017 to 2023. Utilizing data captured by the advanced wide-area Frequency Monitoring Network (FNET/GridEye), this investigation examines the occurrence patterns, dominant frequencies, damping ratios, and excitation mechanisms of these oscillations. Our analysis sheds light on the evolving statistical behaviors of inter-area oscillations, offering updated and critical information for grid operators and planners. The insights gained from this study can be instrumental in enhancing the operational resilience of the power network and guiding strategic developments in grid infrastructure to accommodate future challenges. Additionally, the study discusses emerging challenges associated with the modernization of the power grid, including increased renewable penetration, dynamic load variability, and cyber-physical vulnerabilities that complicate oscillation monitoring and control.

Inter-area oscillations↗
DOE OSTI2020

Orthotropic Viscoelastic Modeling of Polymeric Battery Separator

The separator is one of the most important components for battery safety since its failure can cause short-circuit that may lead to thermal runaway. As such, understanding the mechanical behaviors of separators is critical to improve battery safety. Nevertheless, modeling the mechanical behaviors of separators is challenging since they usually depend on multiple factors such as orientation, temperature and strain rate due to the microstructure of separators. Here we develop an orthotropic linear viscoelastic model for separators, which takes both anisotropy and strain rate effects into account. This model is the first step of a future model that considers more factors such as temperature and large deformation. The model has been implemented as a user material model in a finite element package, where a discretization algorithm is developed to evaluate the stiffness-based hereditary integral with a kernel of Prony series. The user model has been applied to a polypropylene (PP) separator Celgard ® 2400. The simulation results agree well with experimental data, which include the rate dependent uniaxial tensile behavior of the separator in the two in-plane material directions and in shear, and the strain contour patterns of every strain component during biaxial tension.

25 ENERGY STORAGE↗
DOE OSTI2020

Segmented Microfluidic Flow Reactors for Nanomaterial Synthesis

Microfluidic reactors have remarkably promoted the synthesis and investigation of advanced nanomaterials due to their continuous mode and accelerated heat/mass transfer. Notably, segmented microfluidic flow reactors (SMFRs) are an important class of microfluidic reactors that have been developed to accurately manipulate nanomaterial synthesis by further improvement of the residence time distributions and unique flow behaviors. This review provided a survey of the nanomaterial synthesis in SMFRs for the aspects of fluid dynamics, flow patterns, and mass transfer among and within distinct phases and provided examples of the synthesis of versatile nanomaterials via the use of different flow patterns.

36 MATERIALS SCIENCE↗
DOE OSTI2016

CONTROLLING INFLUENCE OF MAGNETIC FIELD ON SOLAR WIND OUTFLOW: AN INVESTIGATION USING CURRENT SHEET SOURCE SURFACE MODEL

This Letter presents the results of an investigation into the controlling influence of large-scale magnetic field of the Sun in determining the solar wind outflow using two magnetostatic coronal models: current sheet source surface (CSSS) and potential field source surface. For this, we made use of the Wang and Sheeley inverse correlation between magnetic flux expansion rate (FTE) and observed solar wind speed (SWS) at 1 au. During the period of study, extended over solar cycle 23 and beginning of solar cycle 24, we found that the coefficients of the fitted quadratic equation representing the FTE–SWS inverse relation exhibited significant temporal variation, implying the changing pattern of the influence of FTE on SWS over time. A particularly noteworthy feature is an anomaly in the behavior of the fitted coefficients during the extended minimum, 2008–2010 (CRs 2073–2092), which is considered due to the particularly complex nature of the solar magnetic field during this period. However, this variation was significant only for the CSSS model, though not a systematic dependence on the phase of the solar cycle. Further, we noticed that the CSSS model demonstrated better solar wind prediction during the period of study, which we attribute to the treatment of volume and sheet currents throughout the corona and the more accurate tracing of footpoint locations resulting from the geometry of the model.

79 ASTRONOMY AND ASTROPHYSICS↗