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All sources NASA NTRS DOE OSTI

DOE OSTI2017

Numerical comparison of bubbling in a waste glass melter

Radioactive tank waste is scheduled for vitrification at the Hanford Tank Waste Treatment and Immobilization Plant, also known as the Vit Plant, being constructed at the Hanford Site. Testing of the pilot-scale, joule-heated DuraMelter 1200 at the Vitreous State Laboratory has shown that bubbling increases the melt rate, and as a result, melter throughput. Computational fluid dynamics (CFD) models of this pilot-scale waste glass melter were developed to improve our understanding of the processes that occur within the melter to aid in process optimization and troubleshooting of the Vit Plant melters. Unfortunately, model validation is complicated by the difficulty of obtaining suitable experimental data for operational melters attributed to the large-scale, radioactivity and high temperatures at which these melters are operated. This study focuses on confirming the fidelity of the CFD models to accurately reproduce the bubbling behavior. Because of the paucity of experimental data at the resolution required for CFD validation, a code-to-code comparison was used to evaluate two common approaches for simulating flows of immiscible fluids on numerical grids and resolving multiphase interfaces. Here, the volume of fluid and level set methods are used to track the dynamically evolving interfaces between the molten glass and the air bubbles. To aid in the verification of the results of these codes, a comparison of the bubble behavior, growth, and frequency of bubble generation are presented and a grid convergence study is performed for the two approaches. In addition to comparing the numerical results to available experimental data and observations from pilot-scale testing, the results are evaluated in relation to laboratory experiments with bubbles injected into viscous fluids, empirical correlations obtained from the published literature, and the basic laws of fluid dynamics. Furthermore, the results of this work can assist in validating waste glass melter models and provide a better understanding of the flow patterns within the WTP melters.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2016

TH-AB-202-03: A Novel Tool for Computing Deliverable Doses in Dynamic MLC Tracking Treatments

Purpose: In tracked dynamic multi-leaf collimator (MLC) treatments, segments are continuously adapted to the target centroid motion in beams-eye-view. On-the-fly segment adaptation, however, potentially induces dosimetric errors due to the finite MLC leaf width and non-rigid target motion. In this study, we outline a novel tool for computing the 4d dose of lung SBRT plans delivered with MLC tracking. Methods: The following automated workflow was developed: A) centroid tracking, where the initial segments are morphed to each 4dCT phase based on the beams-eye-view GTV shift (followed by a dose calculation on each phase); B) re-optimized tracking, in which all morphed initial plans from (A) are further optimised (“warm-started”) in each 4dCT phase using the initial optimisation parameters but phase-specific volume definitions. Finally, both dose sets are accumulated to the reference phase using deformable image registration. Initial plans were generated according to the RTOG-1021 guideline (54Gy, 3-Fx, equidistant 9-beam IMRT) on the peak-exhale (reference) phase of a phase-binned 4dCT. Treatment planning and delivery simulations were performed in RayStation (research v4.6) using our in-house segment-morphing algorithm, which directly links to RayStation through a native C++ interface. Results: Computing the tracking plans and 4d dose distributions via the in-house interface takes 5 and 8 minutes respectively for centroid and re-optimized tracking. For a sample lung SBRT patient with 14mm peak-to-peak motion in sup-inf direction, mainly perpendicular leaf motion (0-collimator) resulted in small dose changes for PTV-D95 (−13cGy) and GTV-D98 (+18cGy) for the centroid tracking case compared to the initial plan. Modest reductions of OAR doses (e.g. spinal cord D2: −11cGy) were achieved in the idealized tracking case. Conclusion: This study presents an automated “1-click” workflow for computing deliverable MLC tracking doses in RayStation. Adding a non-deliverable re-optimized tracking scenario is expected to help quantify plan robustness for more challenging patients with anatomy deformations. We acknowledge support of the MLC tracking research from Elekta AB. MFF is supported by Cancer Research UK under Programme C33589/A19908. Research at ICR is also supported by Cancer Research UK under Programme C33589/A19727 and NHS funding to the NIHR Biomedical Research Centre at RMH and ICR.

60 APPLIED LIFE SCIENCES↗

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↗

DOE OSTI2019

Label-free time- and space-resolved exometabolite sampling of growing plant roots through nanoporous interfaces

Abstract Spatial and temporal profiling of metabolites within and between living systems is vital to understanding how chemical signaling shapes the composition and function of these complex systems. Measurement of metabolites is challenging because they are often not amenable to extrinsic tags, are diverse in nature, and are present with a broad range of concentrations. Moreover, direct imaging by chemically informative tools can significantly compromise viability of the system of interest or lack adequate resolution. Here, we present a nano-enabled and label-free imaging technology using a microfluidic sampling network to track production and distribution of chemical information in the microenvironment of a living organism. We describe the integration of a polyester track-etched (PETE) nanofluidic interface to physically confine the biological sample within the model environment, while allowing fluidic access via an underlying microfluidic network. The nanoporous interface enables sampling of the microenvironment above in a time-dependent and spatially-resolved manner. For demonstration, the diffusional flux through the PETE membrane was characterized to understand membrane performance, and exometabolites from a growing plant root were successfully profiled in a space- and time-resolved manner. This method and device provide a frame-by-frame description of the chemical environment that maps to the physical and biological characteristics of the sample.

59 BASIC BIOLOGICAL SCIENCES↗

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↗

DOE OSTI2015

Event-modeled Risk Assessment Using Linked Diagrams

In order to develop a dynamic probabilistic risk assessment capability, a prototype discrete event simulator was created as part of an LDRD that can model dynamic systems and generate probabilistic risk/reliability results. The development consisted of three major parts: 1. Development of a discrete event modeling software library 2. Design of a simulation object model for dynamic modeling 3. Construction of the graphical user interface (GUI) that will allow risk assessment analysts to more easily develop these models We called this new tool EMRALD. A key part of the EMRALD tool has been to develop an object-oriented software model that is flexible enough to support the varied dynamic simulation models (e.g., fails to operate, fails on demand). An object-oriented approach better matches the simulation model to real world objects and makes it more intuitive for the modeler. The interface represents actual physical components, specifically tracking how they interact. EMRALD is a discrete-event simulation tool that is coupled with a state-based diagramming graphical user interface. A key part of the EMRALD tool has been to develop an object-oriented software model that is flexible enough to support the varied dynamic simulation models (e.g., fails to operate, fails on demand). By having a state-based approach, we can integrate different hazards into a single comprehensive model. For example, a single model can include fire, flooding, transient, and seismic initiating events -- each of these events becomes a trigger into the state-based approach that tell the model to make a transition based upon the specific initiator. An object-oriented approach better matches the simulation model to real world objects and makes it more intuitive for the modeler. The interface represents actual physical components, specifically tracking how they interact.

Smith, CurtisLee↗

DOE OSTI2021

Anomalous nanoparticle surface diffusion in LCTEM is revealed by deep learning-assisted analysis

Significance Liquid cell transmission electron microscopy (LCTEM) is an emerging technique, which enables nanoscale visualization and tracking of single nanoparticles near interfaces with unprecedented spatial resolution. Here, we studied the diffusion of nanoparticles in LCTEM experiments using techniques powered by deep neural networks and statistical tests. We observed two underlying regimes of diffusive behavior which are governed by the interaction of the electron beam, the nanoparticle, the nearby substrate, and the liquid environment. This understanding forms the foundation to use LCTEM for single-nanoparticle tracking for a broad range of nanoparticles, interfaces, and liquids.

Jamali, Vida↗

DOE OSTI2025

Status of the FCC-ee interaction region design

This paper presents a comprehensive overview of the Machine Detector Interface (MDI) design developed for the FCC-ee Feasibility Study. It highlights novel studies related to the lightweight interaction region, including a mechanical model of the vacuum chambers, integration of the vertex detector, the MDI alignment system, and assessments of machine-induced backgrounds. The small beam pipe radius and thickness, as well as the high power to be dissipated, require state-of-the-art mechanical design. The integration of all mechanical elements and detectors is challenging, necessitating careful studies to allow fulfilling conflicting requirements. The optimisation of the machine detector interface against formidable backgrounds is presented.

Beam-induced backgrounds↗

DOE OSTI2021

GEDet: Detecting Erroneous Nodes with A Few Examples

Detecting nodes with erroneous values in real-world graphs re- mains challenging due to the lack of examples and various error scenarios. We demonstrate GEDet, an error detection engine that can detect erroneous nodes in graphs with a few examples. The GEDet framework tackles error detection as a few-shot node classification problem. We invite the attendees to experience the following unique features. (1) Few-shot detection. Users only need to provide a few examples of erroneous nodes to perform error detection with GEDet. GEDet achieves desirable accuracy with (a) a graph augmentation module, which automatically generates synthetic examples to learn the classifier, and (b) an adversarial detection module, which improves classifiers to better distinguish erroneous nodes from both cleaned nodes and synthetic examples. We show that GEDet significantly improves the state-of-the-art error detection methods. (2) Diverse error scenarios. GEDet profiles data errors with a built-in library of transformation functions from correct values to errors. Users can also easily “plug in” new error types or examples. (3) User-centric detection. GEDet supports (a) an active learning mode to engage users to verify detected results, and adapts the error detection process accordingly; and (b) visual interfaces to interpret and track detected errors.

Guan, Sheng↗

DOE OSTI2024

Electric Vehicle Charging Demand in the Chicago Metropolitan Area through 2030

This report outlines the collaborative efforts between Argonne National Laboratory and Exelon in advancing the Agent-Based Transportation Energy Analysis Model (ATEAM). Aligning with ComEd’s beneficial electrification plan, this study developed eight scenarios to access the temporal and spatial distribution of charging load and demand stemming from the widespread adoption of battery electric vehicles (BEV) adoption, augmented public charging infrastructure deployment, and increased multi-unit dwelling (MUD) charging availability. Enhancements to the ATEAM model encompassed the simulation of multiple days of travel behavior, estimation of total public charging infrastructure needs, user interface refinements, and output tracking at both vehicle and charging station levels. The total electricity consumption for residential and public charging to support over 800,000 BEVs in Chicago in 2029 is projected at approximately 10.2 GWh. Enhanced MUD home charging accessibility (70%) amplifies the home charging load in the study area by 1.5% compared to the baseline scenario (10%). The widespread adoption of BEVs reduces peak charging loads, owing to their inclusion across households with diverse income levels, thus fostering a more dispersed charging activity pattern. However, widespread BEV adoption increases the peak home charging load in areas with lower median household incomes, reflecting a higher BEV concentration in these locales and, subsequently, heightened peak charging demands. In the Widespread BEV adoption scenario, fewer census tracts exhibit elevated peak loads for combined home and public charging, indicating a more even distribution of charging demand across the study area. Predominantly, peak loads for combined charging—both home and public— occur between 2 p.m. and 10 p.m. across all scenarios, encompassing the majority of census tracts.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2023

Developing a platform for Fresnel diffractive radiography with 1 μ m spatial resolution at the National Ignition Facility

An x-ray Fresnel diffractive radiography platform was designed for use at the National Ignition Facility. It will enable measurements of micron-scale changes in the density gradients across an interface between isochorically heated warm dense matter materials, the evolution of which is driven primarily through thermal conductivity and mutual diffusion. Here we use 4.75 keV Ti K-shell x-ray emission to heat a 1000 μm diameter plastic cylinder, with a central 30 μm diameter channel filled with liquid D 2 , up to 8 eV. This leads to a cylindrical implosion of the liquid D 2 column, compressing it to ~2.3 g/cm 3 . After pressure equilibration, the location of the D 2 /plastic interface remains steady for several nanoseconds, which enables us to track density gradient changes across the material interface with high precision. For radiography, we use Cu He- α x rays at 8.3 keV. Using a slit aperture of only 1 μm width increases the spatial coherence of the source, giving rise to significant diffraction features in the radiography signal, in addition to the refraction enhancement, which further increases its sensitivity to density scale length changes at the D 2 /plastic interface.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2019

Rayleigh-Taylor-instability experiments with elastic-plastic materials

A rotating wheel experimental facility was developed to investigate incompressible Rayleigh-Taylor instability in elastic-plastic materials. A soft solid (mayonnaise) was chosen as the elastic-plastic material for experiments; material properties that include shear modulus and yield strength were fully characterized using a vane spindle type rheometer. Initial perturbations of varying amplitudes and wavelengths were generated on the interface of the soft solid using sinusoidal cutting guides. A backlit imaging technique was used in conjunction with a high-speed camera to track the motion of the interface at various phases of the instability. Results for both two- and three-dimensional perturbations were compared to study the acceleration required for instability and the growth after the interface yielded. Exponential growth rates were observed after instability was reached with trends of increasing growth rates for lower initial amplitudes. It was found that the acceleration required for instability increased when initial amplitude and wavelength decreased. Here, three-dimensional interfaces were found to be more stable. For both cases, a decrease in initial amplitude produced a more stable interface that increased the threshold acceleration required for the instability. Critical amplitude conditions for instability were calculated and compared with various analytical models and other experimental results.

42 ENGINEERING↗

DOE OSTI2021

Pore-scale simulation of drying in porous media using a hybrid lattice Boltzmann: pore network model

In this work, a hybrid method coupling a pseudo-potential lattice Boltzmann model (LBM) and a pore network model (PNM) to simulate drying in porous media is proposed. Based on the watershed method, the porous medium is firstly decomposed into pore regions. According to the liquid–vapor phase distribution at a given time, the pore regions are further divided into four pore types, namely two-phase pores where a liquid–vapor interface exists, buffer pores next to the two-phase pores, single-liquid and single-vapor phase pores. The pseudo-potential LBM is used in the two-phase and buffer pores to simulate liquid drying and track the movement of the interfaces, while the single-phase PNM simulations are conducted in the buffer and single-phase pores to simulate vapor or liquid flow. LBM and PNM are coupled in the buffer pores through exchange of boundary information. The hybrid method is applied to simulate liquid drying in a porous medium. The whole-domain LBM simulation is considered as the reference solution to validate the hybrid method. Liquid saturation variation during the drying process and detailed phase and pressure distributions obtained by the two methods match quite well, demonstrating the accuracy of the hybrid method. For the specific case studied, the hybrid method saves more than 60% computational time compared to the whole-domain LBM simulation. In addition, the speedup of the hybrid method becomes more significant for a larger computational domain. In summary, the hybrid method developed in this work combines the accuracy of LBM and the efficiency of PNM to simulate drying in porous media at pore scale and can lead to significant reduction of computation time, thus allowing the pore-scale consideration of drying in larger porous systems.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Interface area transport of monodispersed spherical particulates

We present an interface area transport model required in tracking of mass, momentum, and energy exchange between dispersed and background materials. The basic transport equation has been rigorously derived from the volume fraction evolution equation. Interface area changes due to mass transport and local compression/expansion are included. The model is then simplified for the case in which the dispersed phase is composed of spheres of locally uniform size. A procedure for calculating advective flux with interface reconstruction has been suggested.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

TEMPORAL EVOLUTION OF CHROMOSPHERIC EVAPORATION: CASE STUDIES OF THE M1.1 FLARE ON 2014 SEPTEMBER 6 AND X1.6 FLARE ON 2014 SEPTEMBER 10

With observations from the Interface Region Imaging Spectrograph, we track the complete evolution of ∼11 MK evaporation flows in an M1.1 flare on 2014 September 6 and an X1.6 flare on 2014 September 10. These hot flows, as indicated by the blueshifted Fe xxi 1354.08 Å line, evolve smoothly with a velocity decreasing exponentially from ∼200 km s{sup −1} to almost stationary within a few minutes. We find a good correlation between the flow velocity and energy deposition rate as represented by the hard X-ray flux observed with the Reuven Ramaty High Energy Solar Spectroscopic Imager, or time derivative of the soft X-ray flux observed with the Geostationary Operational Environmental Satellites and the HINODE X-ray Telescope, which is in general agreement with models of nonthermal electron heating. The maximum blueshift of Fe xxi appears approximately at the same time as or slightly after the impulsive enhancement of the ultraviolet continuum and the Mg ii 2798.8 Å line emission, demonstrating that the evaporation flow is closely related to heating of the lower chromosphere. Finally, while the hot Fe xxi 1354.08 Å line is entirely blueshifted with no obvious rest component, cool chromospheric and transition region lines like Si iv 1402.77 Å are often not entirely redshifted but just reveal an obvious red wing enhancement at the ribbons, suggesting that the speed of chromospheric condensation might be larger than previously thought.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2014

Scale-Dependent Fracture-Matrix Interactions and Their Impact on Radionuclide Transport: Development of efficient particle-tracking methods

Matrix Diffusion and Adsorption within a rock matrix are important mechanisms for retarding transport of radionuclides in fractured rock. Due to computational limitations and difficulties in characterizing complex subsurface systems, diffusive exchange between a fracture network and surrounding rock matrix is often modeled using simplified conceptual representations. There is significant uncertainty in “effective” parameters used in these models, such as the “effective matrix diffusivity”. Often, these parameters are estimated by fitting sparse breakthrough data, and estimated values fall outside meaningful ranges, because simplified interpretive models do not consider complex three-dimensional flow. There is limited understanding of the relationship between the effective parameters and rock mass characteristics including network structure and matrix properties. There is also evidence for an apparent scale-dependence in “effective matrix diffusion” coefficients. These observations raise questions on whether fracture-matrix interaction parameters estimated from small-scale tracer tests can be used for predicting radionuclide fate and transport at the scale of DOE field sites. High-resolution three-dimensional Discrete-Fracture-Network-Matrix (DFNM) models based on well-defined local scale transport equations can help to address some of these questions. Due to tremendous advances in computational technology over the last 10 years, DFNM modeling in relatively large domains is now feasible. The overarching objective of our research is to use DFNM modeling to improve fundamental understanding of how effective parameters in conceptual models are related to fracture network structure and matrix properties. An advanced three-dimensional DFNM model is being developed, which combines upscaled particle-tracking algorithms for fracture-matrix interaction and a parallel fracture-network flow simulator. The particle-tracking algorithms allow complexity in flow fields at different scales, and track transport across fracture-matrix interfaces based on rigorous local approximations to the transport equations. This modeling approach can incorporate aperture variability, multi-scale preferential flow and matrix heterogeneity. We developed efficient particle-tracking methods for handling matrix diffusion and adsorption on fracture walls and demonstrated their efficiency for use within the context of large-scale complex fracture network models with variability in apertures across a network of fractures and within individual fractures.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2016

Nested Dissection Interface Reconstruction in Pececillo

A nested dissection method for interface reconstruction in a volume tracking framework has been implemented in Pececillo. This method provides a significant improvement over the traditional onion-skin method, which does not appropriately handle T-shaped multimaterial intersections and dynamic contact lines present in additive manufacturing simulations. The resulting implementation lays the groundwork for further re- search in numerical contact angle estimates.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

Nested Dissection Interface Reconstruction in Pececillo

A nested dissection method for interface reconstruction in a volume tracking framework has been implemented in Pececillo, a mini-app for Truchas, which is the ASC code for casting and additive manufacturing. This method provides a significant improvement over the traditional onion-skin method, which does not appropriately handle T-shaped multimaterial intersections and dynamic contact lines present in additive manufacturing simulations. The resulting implementation lays the groundwork for further research in contact angle estimates and surface tension calculations.

97 MATHEMATICS AND COMPUTING↗