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DOE OSTI2021

Modeling of High-Temperature Corrosion of Zirconium Alloys Using the eXtended Finite Element Method (X-FEM)

Oxidation modeling in modern nuclear fuel performance codes is currently limited by the lack of coupling with mechanics, thus preventing proper description of how high-temperature oxidation impacts mechanical properties. This is mostly due to the fact that the finite difference formalism adopted in corrosion models is incompatible with the direct coupling with mechanics in the finite element modeling employed in modern nuclear fuel performance codes. In this study, a physically based zirconium alloy corrosion model called the Coupled-Current Charge Compensation (C4) model, which was initially developed for operating temperature conditions, has been updated to include high-temperature corrosion in order to provide additional critical information (e.g., oxygen concentration profile) under loss-of-coolant accident (LOCA) conditions—information lacking in existing empirical models. The C4 model was implemented in the MOOSE finite-element framework developed at Idaho National Laboratory, enabling it to be used in the BISON nuclear fuel performance code based on the MOOSE framework. To precisely track the different interfaces at a relatively low computational cost, the eXtended Finite Element Method (X-FEM) was applied in MOOSE. The model’s results were compared to those of existing empirical models as well as metallographic analysis of high-temperature oxidized Zircaloy-4 coupons. Oxygen diffusivities in the a and ß phases resulting from this comparison closely agree with those found in the literature. The C4 model implemented with X-FEM in MOOSE now has the capability to accurately predict oxide, oxygen-stabilized a, and prior ß phase layer growth kinetics under isothermal exposure at high temperature (1000–1500°C). Furthermore, in contrast with the empirical models, the C4 model accounts for the finite thickness of the fuel cladding. It can predict the oxygen concentration profile evolution through the whole cladding, enabling evaluation of the remaining ductile thickness—a crucial variable for modeling the mechanical behavior of the fuel cladding under LOCA. Furthermore, this implementation allows direct coupling with mechanics, at a low computing cost, using finite-element-based nuclear fuel performance codes such as BISON.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Tip-Enhanced Raman Chemical and Chemical Reaction Imaging in H 2 O with Sub-3-nm Spatial Resolution

Reproducible chemical and chemical reaction nano-imaging at solid-liquid interfaces remains challenging, particularly when resolutions on the order of a few nm are sought after. In this work, we demonstrate the latter through liquid tip-enhanced Raman (TER) measurements that target gold nanoplates functionalized with 4-mercaptobenzonitrile (MBN). In addition to chemical imaging and local optical field nano-visualization with high spatial resolution, we observe the signatures of 4-mercaptobenzoic acid, which forms as a result of plasmon-induced hydrolysis of MBN. Evidently, the solvent leads to distinct plasmon-induced/enhanced chemical reaction pathways that have not been documented. Here this work shows that such reactions that take place at solid-liquid interfaces can be tracked with a record sub-3 nm spatial resolution via TER spectral nano-imaging in liquids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Operando Raman spectroscopy uncovers hydroxide and CO species enhance ethanol selectivity during pulsed CO 2 electroreduction

Pulsed CO 2 electroreduction (CO 2 RR) has recently emerged as a facile way to in situ tune the product selectivity, in particular toward ethanol, without re-designing the catalytic system. However, in-depth mechanistic understanding requires comprehensive operando time-resolved studies to identify the kinetics and dynamics of the electrocatalytic interface. Here, we track the adsorbates and the catalyst state of pre-reduced Cu 2 O nanocubes (~30 nm) during pulsed CO 2 RR using sub-second time-resolved operando Raman spectroscopy. By screening a variety of product-steering pulse length conditions, we unravel the critical role of co-adsorbed OH and CO on the Cu surface next to the oxidative formation of Cu-O ad or CuO x /(OH) y species, impacting the kinetics of CO adsorption and boosting the ethanol selectivity. However, a too low OH ad coverage following the formation of bulk-like Cu 2 O induces a significant increase in the C 1 selectivity, while a too high OH ad coverage poisons the surface for C-C coupling. Thus, we unveil the importance of co-adsorbed OH on the alcohol formation under CO 2 RR conditions and thereby, pave the way for improved catalyst design and operating conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Near-field models and simulations of pellet ablation in tokamaks

Here, detailed numerical studies of the ablation of a single neon pellet in the plasma disruption mitigation parameter space have been performed. Simulations were carried out using FronTier, a hydrodynamic/low magnetic Reynolds number MHD code with explicit tracking of material interfaces. FronTier's physics models resolve the pellet surface ablation and the formation of a dense, cold cloud of ablated material, the deposition of energy from hot plasma electrons, the expansion of the ablation cloud along magnetic field lines, and the radiation losses. A local thermodynamic equilibrium model based on Saha equations has been used to resolve atomic processes in the cloud and Redlich–Kwong corrections to the ideal gas equation of state for cold and dense gases, which have been used near the pellet surface. The FronTier pellet code is a next generation of the code described. It has been validated against the semi-analytic improved neutral gas shielding model in the 1D spherically symmetric approximation. Main results include quantification of the influence of atomic processes and Redlich–Kwong corrections on the pellet ablation in spherically symmetric approximation and verification of analytic scaling laws in a broad range of pellet and plasma parameters. Using axially symmetric MHD simulations, the properties of ablation channels and the reduction of pellet ablation rates in magnetic fields of increasing strength have been studied. While the main emphasis has been given to neon pellets for the plasma disruption mitigation, selected results on deuterium fueling pellets have also been presented.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

A multiphysics coupling framework for exascale simulation of fracture evolution in subsurface energy applications

Predicting the evolution of fractured media is challenging due to coupled thermal, hydrological, chemical and mechanical processes that occur over a broad range of spatial scales, from the microscopic pore scale to field scale. We present a software framework and scientific workflow that couples the pore scale flow and reactive transport simulator Chombo-Crunch with the field scale geomechanics solver in GEOS to simulate fracture evolution in subsurface fluid-rock systems. This new multiphysics coupling capability comprises several novel features. An HDF5 data schema for coupling fracture positions between the two codes is employed and leverages the coarse resolution of the GEOS mechanics solver which limits the size of data coupled, and is, thus, not taxed by data resulting from the high resolution pore scale Chombo-Crunch solver. The coupling framework requires tracking of both before and after coarse nodal positions in GEOS as well as the resolved embedded boundary in Chombo-Crunch. We accomplished this by developing an approach to geometry generation that tracks the fracture interface between the two different methodologies. The GEOS quadrilateral mesh is converted to triangles which are organized into bins and an accessible tree structure; the nodes are then mapped to the Chombo representation using a continuous signed distance function that determines locations inside, on and outside of the fracture boundary. The GEOS positions are retained in memory on the Chombo-Crunch side of the coupling. The time stepping cadence for coupled multiphysics processes of flow, transport, reactions and mechanics is stable and demonstrates temporal reach to experimental time scales. The approach is validated by demonstration of 9 days of simulated time of a core flood experiment with fracture aperture evolution due to invasion of carbonated brine in wellbore-cement and sandstone. We also demonstrate usage of exascale computing resources by simulating a high resolution version of the validation problem on OLCF Frontier.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1976

Research in ground-based near-terminal area 4D guidance and control

This paper describes work being done at NASA, Langley Research Center and at the Research Triangle Institute on advanced, ground-based guidance and control for the near terminal area. Large-scale computer traffic simulations in conjunction with flight experiments with a Boeing 737 aircraft will be used to evaluate various concepts for automated terminal area metering and spacing. The all-digital real-time air traffic simulation model is described. Facilities for aircraft tracking and for interfacing the aircraft with the digital simulation are discussed, along with possible application to other types of experiments.

Britt, C. L., Jr.↗

NASA NTRS1980

Shuttle mission simulator

The simulator was designed to provide real time simulation capability for all phases of the Shuttle Transportation System orbital missions including prelaunch, ascent, onorbit operations, deorbit, entry, approach/landing, and rollout. Full mission continuity is provided in transition between these mission phases. Dual fixed and motion base crew stations, instructor/operator stations, and computer systems allow parallel, simultaneous crew training with either complex capable of being individually integrated with the mission control center. This integrated training capability allows flight control personnel training in the air/ground interface areas of tracking, telemetry (vehicle systems monitoring), uplink command control, and communications. With the exception of the simulated Data Processing System, which utilizes actual flight computers and associated flight software, all orbiter onboard systems are functionally simulated with extensive simulated malfunction capabilities. Additionally, crew out-the-window visual scenes, and aural cues are rigorously simulated.

Olasky, C.↗

NASA NTRS1992

Time-dependent quasi-one-dimensional simulations of high enthalpy pulse facilities

A numerical methodology is presented for simulating the time-dependent reacting flow inside the entire length of high enthalpy pulse facilities. The methodology is based on a finite-volume TVD scheme for the quasi-1D Euler equations coupled with finite-rate chemistry. A moving mesh and tracking of gas interfaces are used to overcome certain numerical difficulties associated with these types of flows. Simulation results of a helium driven shock tube show that computations can be used to predict the off-tailored behavior of shock tubes and tunnels. Particular attention is given to computations of the flow through the NASA Ames 16-inch combustion driven shock tunnel which show the influence of nonuniformities in the driver section on the reservoir conditions; and the effect of finite secondary diaphragm opening times on the chemical composition of the test flow in the HYPULSE expansion tube.

Wilson, Gregory J.↗

NASA NTRS2003

Defect, Kinetics and Heat Transfer of CDTE Bridgman Growth without Wall Contact

A detached growth mechanism has been proposed, which is similar to that proposed by Duffar et al. and used to study the current detached growth system. From numerical results, we can conclude that detached growth will more likely appear if the growth and wetting angles are large and meniscus is flat. Detached thickness is dependent on growth angle, wetting angle, and gap width and shape of the fins. The model can also explain why the detached growth will not happen for metals in which the growth angle is almost zero. Since the growth angle of CdZnTe cannot be changed, to promote detached growth, the number density of the fins should be low and the wetting angle should be high. Also, a much smaller gap width of the fins should be used in the ground experiment and the detached gap width is much smaller. The shape of the fins has minor influence on detached growth. An integrated numerical model for detached solidification has been developed combining a global heat transfer sub-model and a wall contact sub-model. The global heat transfer sub-model accounts for heat and mass transfer in the multiphase system, convection in the melt, macro-segregation, and interface dynamics. The location and dynamics of the solidification interface are accurately tracked by a multizone adaptive grid generation scheme. The wall contact sub-model accounts for the meniscus dynamics at the three-phase boundary. Simulations have been performed for crystal growth in a conventional ampoule and a designed ampoule to understand the benefits of detached solidification and its impacts on crystalline structural quality, e.g., stoichiometry, macro-segregation, and stress. From simulation results, both the Grashof and Marangoni numbers will have significant effects on the shape of growth front, Zn concentration distribution, and radial segregation. The integrated model can be used in designing apparatus and determining the optimal geometry for detached solidification in space and on the ground.

Larson, D. J., Jr.↗

NASA NTRS2006

NASA Tech Briefs, October 2006

Topics covered include: Protein Sensors Based on Optical Ring Resonators; Phase Sensor for Aligning a Segmented Telescope Mirror; Control Software for Advanced Video Guidance Sensor; Generating Control Commands From Gestures Sensed by EMG; Multiple-Flat-Panel System Displays Multidimensional Data; 3D X-Ray Luggage-Screening System; Probe Station and Near-Field Scanner for Testing Antennas; Photodetector Arrays for Multicolor Visible/Infrared Imaging; Semiconductor Bolometers Give Background-Limited Performance; Multichannel X-Band Dielectric-Resonator Oscillator; Automatic Alignment of Displacement-Measuring Interferometer; Earth Observing System Data Gateway; Power User Interface; Mercury Shopping Cart Interface; Cassini Archive Tracking System; Architecture Adaptive Computing Environment; Computing Fault Displacements from Surface Deformations; Oxygen-Permeable, Hydrophobic Membranes of Silanized alpha-Al2O3; SiC Composite Turbine Vanes; Retaining Device for the Interior Structure of a Spacecraft Payload; Tool for Torquing Circular Electrical-Connector Collars; System for Continuous Deaeration of Hydraulic Oil; Solar-Powered Cooler and Heater for an Automobile Interior; Improved Oxygen-Beam Texturing of Glucose-Monitoring Optics; Tool for Two Types of Friction Stir Welding; Stationary Apparatus Would Apply Forces of Walking to Feet; Instrument Would Detect and Collect Biological Aerosols; Boundary Condition for Modeling Semiconductor Nanostructures; Miniature Distillation Column for Producing LOX From Air; Even Illumination from Fiber-Optic-Coupled Laser Diodes; Optically Driven Deformable Mirrors; Algorithm for Automated Detection of Edges of Clouds; Exploiting Quantum Resonance to Solve Combinatorial Problems; Hybrid Terrain Database; On Release of Microbe-Laden Particles from Mars Landers; A Concept for Run-Time Support of the Chapel Language; Thermoelectric Inhomogeneities in (Ag(sub 1-y)SbTe2)(sub x)(PbTe)(sub 1-x); and Spacecraft Escape Capsule.

Source record↗

NASA NTRS2013

Flight Avionics Hardware Roadmap

As part of NASA's Avionics Steering Committee's stated goal to advance the avionics discipline ahead of program and project needs, the committee initiated a multi-Center technology roadmapping activity to create a comprehensive avionics roadmap. The roadmap is intended to strategically guide avionics technology development to effectively meet future NASA missions needs. The scope of the roadmap aligns with the twelve avionics elements defined in the ASC charter, but is subdivided into the following five areas: Foundational Technology (including devices and components), Command and Data Handling, Spaceflight Instrumentation, Communication and Tracking, and Human Interfaces.

Hodson, Robert↗

NASA NTRS2019

Retrieval of Snow Freeboard of Antarctic Sea Ice Using Waveform Fitting of CryoSat-2 Returns

In this paper we develop a CryoSat-2 algorithm to retrieve the surface elevation of the air–snow interface over Antarctic sea ice. This algorithm utilizes a two-layer physical model that accounts for scattering from a snow layer atop sea ice as well as scattering from below the snow surface. The model produces waveforms that are fit to CryoSat-2 level 1B data through a bounded trust region least-squares fitting process. These fit waveforms are then used to track the air–snow interface and retrieve the surface elevation at each point along the CryoSat-2 ground track, from which the snow freeboard is computed. To validate this algorithm, we compare retrieved surface elevation measurements and snow surface radar return power levels with those from Operation IceBridge, which flew along a contemporaneous CryoSat-2 orbit in October 2011 and November 2012. Average elevation differences (standard deviations) along the flight lines (IceBridge Airborne Topographic Mapper, ATM – CryoSat-2) are found to be 0.016 cm (29.24 cm) in 2011 and 2.58 cm (26.65 cm) in 2012. The spatial distribution of monthly average pan-Antarctic snow freeboard found using this method is similar to what was observed from NASA's Ice, Cloud, and land Elevation Satellite (ICESat), where the difference (standard deviation) between October 2011–2017 CryoSat-2 mean snow freeboard and spring 2003–2007 mean freeboard from ICESat is 1.92 cm (9.23 cm). While our results suggest that this physical model and waveform fitting method can be used to retrieve snow freeboard from CryoSat-2, allowing for the potential to join laser and radar altimetry data records in the Antarctic, larger (∼30 cm) regional differences from ICESat and along-track differences from ATM do exist, suggesting the need for future improvements to the method. Snow–ice interface elevation retrieval is also explored as a potential to obtain snow depth measurements. However, it is found that this retrieval method often tracks a strong scattering layer within the snow layer instead of the actual snow–ice interface, leading to an overestimation of ice freeboard and an underestimation of snow depth in much of the Southern Ocean but with promising results in areas such as the East Antarctic sector.

Fons, Steven W.↗

NASA NTRS1992

Color image processing and object tracking workstation

A system is described for automatic and semiautomatic tracking of objects on film or video tape which was developed to meet the needs of the microgravity combustion and fluid science experiments at NASA Lewis. The system consists of individual hardware parts working under computer control to achieve a high degree of automation. The most important hardware parts include 16 mm film projector, a lens system, a video camera, an S-VHS tapedeck, a frame grabber, and some storage and output devices. Both the projector and tapedeck have a computer interface enabling remote control. Tracking software was developed to control the overall operation. In the automatic mode, the main tracking program controls the projector or the tapedeck frame incrementation, grabs a frame, processes it, locates the edge of the objects being tracked, and stores the coordinates in a file. This process is performed repeatedly until the last frame is reached. Three representative applications are described. These applications represent typical uses and include tracking the propagation of a flame front, tracking the movement of a liquid-gas interface with extremely poor visibility, and characterizing a diffusion flame according to color and shape.

Klimek, Robert B.↗

DOE OSTI2021

FTK: A Simplicial Spacetime Meshing Framework for Robust and Scalable Feature Tracking

In this work, we present the Feature Tracking Kit (FTK), a framework that simplifies, scales, and delivers various feature-tracking algorithms for scientific data. The key of FTK is our simplicial spacetime meshing scheme that generalizes both regular and unstructured spatial meshes to spacetime while tessellating spacetime mesh elements into simplices. The benefits of using simplicial spacetime meshes include (1) reducing ambiguity cases for feature extraction and tracking, (2) simplifying the handling of degeneracies using symbolic perturbations, and (3) enabling scalable and parallel processing. The use of simplicial spacetime meshing simplifies and improves the implementation of several feature-tracking algorithms for critical points, quantum vortices, and isosurfaces. As a software framework, FTK provides end users with VTK/ParaView filters, Python bindings, a command line interface, and programming interfaces for feature-tracking applications. We demonstrate use cases as well as scalability studies through both synthetic data and scientific applications including tokamak, fluid dynamics, and superconductivity simulations. We also conduct end-to-end performance studies on the Summit supercomputer. FTK is open sourced under the MIT license: https://github.com/hguo/ftk.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1992

Ultrasonic time-of-flight monitoring of the position of the liquid/solid interface during the Bridgman growth of germanium

Ultrasound has been used to track the movement of the solid/liquid interface during the vertical Bridgman growth of germanium. Digitally processed data representing the received ultrasonic signal indicated a time lag prior to crystal growth, and showed a growth rate close to the pulling rate of the furnace. No effect of the ultrasonic energy on the growth of the crystal or on the formation of defects was observed. The interface was located to within 0.3 mm in the presence of substantial temperature gradients. An extension of the work presented could lead to a tomographic reconstruction of the interface shape.

Carter, John N.↗

NASA NTRS2026

CFD-Assisted Nodal Modeling of Sloshing in a Cryogenic Propellant Tank

During autogenous pressurization, tank sloshing causes a significant increase in pressurant consumption to maintain constant ullage pressure during draining of the tank. This increase in pressurant consumption is caused by a significant increase in condensation at the liquid-vapor interface. Sloshing strongly affects the liquid side heat transfer coefficient and thereby the condensation rate. Traditionally, sloshing is modeled by CFD code using the VOF (Volume of Fluid) method to track the liquid vapor interface during sloshing. CFD calculations require a very fine grid to accurately compute the heat and mass transfer at the interface. Therefore, computations are time consuming and prohibit performing many parametric studies often needed during the design of a new system. This paper describes an alternative approach by developing a CFD-assisted nodal model to predict system parameters more economically with reasonable accuracy. In this approach, a multi-node model of tank pressurization was developed using GFSSP. A multi-node model was needed to account for stratification. The model computes heat and mass transfer at the interface to calculate the condensation rate. The liquid side heat transfer is computed using the parameters of sloshing dynamics such as frequency, wave amplitude, and interface area. The parameters of sloshing dynamics are computed by the CFD code LOCI-Stream. The model predictions were compared with test data for several cases.

Cryogenic Tank Sloshing↗

NASA NTRS1995

A well-posed numerical method to track isolated conformal map singularities in Hele-Shaw flow

We present a new numerical method for calculating an evolving 2D Hele-Shaw interface when surface tension effects are neglected. In the case where the flow is directed from the less viscous fluid into the more viscous fluid, the motion of the interface is ill-posed; small deviations in the initial condition will produce significant changes in the ensuing motion. This situation is disastrous for numerical computation, as small round-off errors can quickly lead to large inaccuracies in the computed solution. Our method of computation is most easily formulated using a conformal map from the fluid domain into a unit disk. The method relies on analytically continuing the initial data and equations of motion into the region exterior to the disk, where the evolution problem becomes well-posed. The equations are then numerically solved in the extended domain. The presence of singularities in the conformal map outside of the disk introduces specific structures along the fluid interface. Our method can explicitly track the location of isolated pole and branch point singularities, allowing us to draw connections between the development of interfacial patterns and the motion of singularities as they approach the unit disk. In particular, we are able to relate physical features such as finger shape, side-branch formation, and competition between fingers to the nature and location of the singularities. The usefulness of this method in studying the formation of topological singularities (self-intersections of the interface) is also pointed out.

Baker, Gregory↗

DOE OSTI2023

Implementation of a High-Fidelity Interface Resolving Method in Nek5000

The development and utilization of computational fluid dynamics (CFD) models for large, high-temperature electric melters in the Waste Treatment and Immobilization Plant (WTP) in eastern Washington State have proven to be valuable for various purposes. These models allow for a better understanding of the physio-chemical processes occurring within the melter vessels and can contribute to improving operational efficiency, throughput, and addressing operational issues related to vitrification. The CFD models employed for these melter vessels incorporate multiphase fluid flow and heat transfer simulations in different regions, including the plenum, cold cap, and molten glass regions. As the tank waste and glass formers are introduced into the melter, a reacting batch layer known as the cold cap forms on top of the molten glass. To enhance the melt rate, forced convection bubblers located at the bottom of the melters generate convection currents that help homogenize the molten glass and provide heat to the cold cap. As the bubbles rise through the highly viscous glass, they adopt a spherical-cap shape [1]. Meanwhile, the conversion of the batch to glass generates significant amounts of gases (such as water vapor, carbon dioxide, sulfur dioxide, and NOx) due to thermal decomposition [2]. These gases become trapped between the cold cap and molten glass, forming a foam layer [3]. For modeling multiphase flow in CFD and heat transfer simulations of waste glass melters at different scales, efforts are underway to augment the capabilities of the Nek5000 [4] and NekRS [5] open-source codes [6]. Nek5000/NekRS is a scalable and efficient spectral element code that has been successfully applied to a wide range of fluid dynamics problems. By leveraging the Nek5000/NekRS software, it becomes possible to model the melter systems more affordably and with lower computational requirements compared to currently utilized commercial CFD software. The specific objectives of this ongoing effort include: 1. Implementation of a level set method in Nek5000/NekRS: The level set method is a numerical technique commonly employed in CFD simulations to track and represent the interface between different phases or materials accurately. By incorporating this method into Nek5000/NekRS, the ability to simulate multiphase flows in waste glass melters at a high level of fidelity can be achieved. 2. Demonstration of capability for air bubbling through molten glass: As part of the development process, a specific case of air bubbling through molten glass will be simulated using the augmented Nek5000/NekRS code. This demonstration aims to showcase the ability of the software to accurately capture and analyze the complex phenomena involved in the multiphase flow within waste glass melters. By achieving these objectives, the improved Nek5000/NekRS code will offer a powerful computational tool for simulating and analyzing waste glass melter systems, enabling better understanding, optimization, and troubleshooting of these vitrification processes. The ability to accurately model and simulate multiphase flows has broad relevance across many industries and scientific domains, and the improved functionality can contribute to advancements in various fields beyond waste glass melter simulations.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗