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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 19 records

A new level set model for multimaterial flows

We present a new level set model for representing multimaterial flows in multiple space dimensions. Instead of associating a level set function with a specific fluid material, the function is associated with a pair of materials and the interface that separates them. A voting algorithm collects sign information from all level sets and determines material designations. M(M ₋1)/2 level set functions might be needed to represent a general M-material configuration; problems of practical interest use far fewer functions, since not all pairs of materials share an interface. The new model is less prone to producing indeterminate material states, i.e. regions claimed by more than one material (overlaps) or no material at all (vacuums). It outperforms existing material-based level set models without the need for reinitialization schemes, thereby avoiding additional computational costs and preventing excessive numerical diffusion.

36 MATERIALS SCIENCE↗

Reduced Switching Frequency Finite Control Set Model Predictive Control (FCS-MPC) for DFIG

An enhanced Finite Control Set Model Predictive Control (FCS-MPC) strategy with a two-step prediction horizon for a Doubly-Fed Induction Generator (DFIG) is the focus of this paper. The DFIG and RL filter's discrete-time model is used in the proposed control scheme for a two-step prediction horizon of rotor and filter currents for the converter's eight possible switching states. Afterward, the control algorithm selects the ideal switching state, which minimizes currents' objective function. The proposed control scheme does not require a modulation stage for internal controllers. We use Lagrange extrapolations to predict the dynamic changes in currents. The switching frequency reduction is achieved by integrating an optimization constraint in the algorithm's cost function. Furthermore, the Total Harmonic Distortion level of currents is kept below 5%, according to IEEE Std 519-14. Obtained results reveal that the switching frequency of the DFIG converters is considerably reduced without losing control; it is reduced by 13.89KHz for the Grid Side Converter (GSC) and by 1.78KHz for the Rotor Side Converter (RSC).

doubly-fed induction generator↗

The Thick Level-Set model for dynamic fragmentation

The Thick Level-Set (TLS) model is implemented to simulate brittle media undergoing dynamic fragmentation. This non-local model is discretized by the finite element method with damage represented as a continuous field over the domain. A level-set function defines the extent and severity of damage, and a length scale is introduced to limit the damage gradient. Numerical studies in one dimension demonstrate that the proposed method reproduces the rate-dependent energy dissipation and fragment length observations from analytical, numerical, and experimental approaches. In conclusion, additional studies emphasize the importance of appropriate bulk constitutive models and sufficient spatial resolution of the length scale.

97 MATHEMATICS AND COMPUTING↗

Application of a Null-Space Monte Carlo Flow Model Set to the Composite Analysis Base Case Fate and Transport Modeling

The Plateau to River Groundwater Model (P2R Model) is a groundwater flow and contaminant fate and transport (F&T) simulation model used to support remedial activities conducted by CH2M HILL Plateau Remediation Company at the Hanford Site in Washington State. Figure 1-1 illustrates the P2R Model extents, discretization, and boundary conditions. The P2R Model is utilized in the Composite Analysis (CA) for the Hanford Site as the computational engine for computing F&T predictions as described in CP-60406, Hanford Site Composite Analysis Technical Approach Description: Groundwater. The model simulates contaminants of concern within the saturated zone of the uppermost aquifer beneath the Central Plateau and downgradient to the Columbia River. CP-57037, Model Package Report for the Plateau to River Model Version 8.3, documents the current version of the P2R Model including a description of the conceptual site model, model development and calibration, and limitations to the model application. The overall objective of the saturated zone modeling effort is to provide a basis for making informed remedial action decisions based on descriptions of current and expected future contaminant concentrations in groundwater at decision points within and downgradient of the Central Plateau of the Hanford Site. Specifically, the purpose of this environmental calculation is to describe the application of the hydraulic property fields and recharge parameters documented in ECF-HANFORD-20-0027, Null Space Monte Carlo Evaluation of the Plateau to River Model, to the CA flow and fate and transport simulation results to quantify the uncertainty in the simulated results due to input parameter selection. Use of numerical groundwater models is always accompanied with uncertainty in the results produced by a model because models are approximations of reality. Thus, by definition, models lack the detail to fully represent observed behavior. Use of numerical techniques, such as a NSMC analysis, can help in identifying and quantifying the potential uncertainties associated with a numerical model such as the P2R Model. The result of NSCM analysis is a set of F&T simulations that provide an estimate of the range of possible outcomes that are used to quantify the uncertainty in simulated concentrations produced using the base case simulations. The simulated concentrations from all simulations will support calculation of the uncertainty of the total dose calculated in a separate calculation.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Toward accurate tooth segmentation from computed tomography images using a hybrid level set model

Purpose: A three-dimensional (3D) model of the teeth provides important information for orthodontic diagnosis and treatment planning. Tooth segmentation is an essential step in generating the 3D digital model from computed tomography (CT) images. The aim of this study is to develop an accurate and efficient tooth segmentation method from CT images. Methods: The 3D dental CT volumetric images are segmented slice by slice in a two-dimensional (2D) transverse plane. The 2D segmentation is composed of a manual initialization step and an automatic slice by slice segmentation step. In the manual initialization step, the user manually picks a starting slice and selects a seed point for each tooth in this slice. In the automatic slice segmentation step, a developed hybrid level set model is applied to segment tooth contours from each slice. Tooth contour propagation strategy is employed to initialize the level set function automatically. Cone beam CT (CBCT) images of two subjects were used to tune the parameters. Images of 16 additional subjects were used to validate the performance of the method. Volume overlap metrics and surface distance metrics were adopted to assess the segmentation accuracy quantitatively. The volume overlap metrics were volume difference (VD, mm{sup 3}) and Dice similarity coefficient (DSC, %). The surface distance metrics were average symmetric surface distance (ASSD, mm), RMS (root mean square) symmetric surface distance (RMSSSD, mm), and maximum symmetric surface distance (MSSD, mm). Computation time was recorded to assess the efficiency. The performance of the proposed method has been compared with two state-of-the-art methods. Results: For the tested CBCT images, the VD, DSC, ASSD, RMSSSD, and MSSD for the incisor were 38.16 ± 12.94 mm{sup 3}, 88.82 ± 2.14%, 0.29 ± 0.03 mm, 0.32 ± 0.08 mm, and 1.25 ± 0.58 mm, respectively; the VD, DSC, ASSD, RMSSSD, and MSSD for the canine were 49.12 ± 9.33 mm{sup 3}, 91.57 ± 0.82%, 0.27 ± 0.02 mm, 0.28 ± 0.03 mm, and 1.06 ± 0.40 mm, respectively; the VD, DSC, ASSD, RMSSSD, and MSSD for the premolar were 37.95 ± 10.13 mm{sup 3}, 92.45 ± 2.29%, 0.29 ± 0.06 mm, 0.33 ± 0.10 mm, and 1.28 ± 0.72 mm, respectively; the VD, DSC, ASSD, RMSSSD, and MSSD for the molar were 52.38 ± 17.27 mm{sup 3}, 94.12 ± 1.38%, 0.30 ± 0.08 mm, 0.35 ± 0.17 mm, and 1.52 ± 0.75 mm, respectively. The computation time of the proposed method for segmenting CBCT images of one subject was 7.25 ± 0.73 min. Compared with two other methods, the proposed method achieves significant improvement in terms of accuracy. Conclusions: The presented tooth segmentation method can be used to segment tooth contours from CT images accurately and efficiently.

60 APPLIED LIFE SCIENCES↗

Application of a Null-Space Monte Carlo Flow Model Set to the Composite Analysis Base Case Fate and Transport Modeling

The Plateau-to-River (P2R) Model is a groundwater flow and contaminant fate and transport (F&T) simulation model used to support remedial activities conducted by Central Plateau Cleanup Company (CPCCo) at the Hanford Site in Washington State. Figure 1 illustrates the P2R Model extents, discretization, and boundary conditions. The P2R Model is utilized in the composite analysis (CA) for the Hanford Site as the computational engine for computing F&T predictions as described in CP-60406, Hanford Site Composite Analysis Technical Approach Description: Groundwater. The model simulates contaminants of concern within the saturated zone of the uppermost aquifer beneath the Central Plateau and downgradient to the Columbia River. CP-57037, Model Package Report for the Plateau to River Model Version 8.3 documents the current version of the P2R Model including a description of the conceptual site model, model development and calibration, and limitations to the model application.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Level-set Modeling Simulations of Chemical Vapor Infiltration for Ceramic Matrix Composites Manufacturing

Silicon-carbide (SiC) reinforced ceramic matrix composites (CMCs) are a key enabling technology to reduce fuel consumption and emissions of gas turbine engines. In one manufacturing approach, chemical vapor infiltration (CVI) is limited to only coating SiC fibers. The preform is then fabricated using a lay-up of basic plys or 2-D woven sheets composed of the precoated fibers. At the other extreme, CVI is used to completely densify a 3-D woven preform shaped almost like the gas turbine component itself. The latter approach is more suitable for highly engineered components which sit directly in the gas path of the engine, for example, a high pressure turbine blade. In this case, the geometry is necessarily complex for aerodynamic, stress, and lifing (multi-physics) requirements. Presently, optimizing the CVI-dominated manufacturing approach is largely by trial-and-error. In this work, a first-principles modeling of CVI is performed to realize optimization of SiC/SiC CMC manufacturing. The modeling is based on a level-set framework to describe the interface between the vapor and solid phases. A finite-difference numerical scheme using an immersed boundary method is developed for fixed, structured meshes. Massively parallel direct numerical simulations (DNS) of CVI through fiber-woven geometries are performed using one-step chemistry, and over a range of Thiele moduli. Illustrative applications of the resulting large DNS data sets are given, including the development of fiber-weave specific infiltration models and structure functions for mean-field (porous media) Computational Fluid Dynamics (CFD) simulations of CVI.

36 MATERIALS SCIENCE↗

A Level Set Model for Structured Mesh Representation of Fibrous Preforms used in Composites Manufacturing

Here, a model for implicit representation of fibrous and woven preforms used for composites manufacturing is described. The method is based on a level set function defined on a structured mesh to implicitly capture the complex fiber and weave geometries. Since most software packages used to model woven preforms are based on unstructured mesh, a numerical model for transforming a discretized surface to a structured mesh representation and vice-a-versa is presented. Specific emphasis is on scalable computation of a level set function for large and complex 3D woven structures from a triangulated surface of the smallest unit (yarn). The model is applied to capture a periodic 3D layered 5-harness satin (5HS) weave geometry on a structured mesh. Geometric transformations needed to efficiently compute the level set function for the 3D structure on a high resolution mesh are described. Effects of mesh resolution on the geometric features such as number of resolved fibers, effective fiber size, and the surface area to volume ratio of the iso-surface are analyzed. Using the distance property of the level set function, an approach to evaluate the structure function resulting from transient evolving topology representing densification due to matrix phase depositions is also presented. The approach captures transition of the geometric characteristic from fiber governed at early stages of densification to yarn governed at the terminal stage.

36 MATERIALS SCIENCE↗

Calculation of Groundwater Pathway Radiological Dose for the Hanford Site Composite Analysis Null-Space Model Carlo Flow Model Set

The purpose of this environmental calculation file (ECF) is to present the results of the exposure route-specific and total radiological dose assessments for the groundwater pathway based on the null space Monte Carlo (NSMC) groundwater concentrations as a part an uncertainty analysis for the updated Hanford Site Composite Analysis (CA). The Plateau-to River (P2R) Groundwater Model (CP-57037, Model Package Report: Plateau to River Groundwater Model Version 8.3) is the CA base case that simulates the fate and transport of radiological contaminants within the saturated zone of the uppermost aquifer beneath the Central Plateau and downgradient to the Columbia River. An NSMC analysis was performed to identify and quantify the potential uncertainties associated with the P2R Model. The result of the NSMC analysis is a set of flow and transport simulations that provide an estimated range of possible outcomes that are used to quantify the uncertainty associated with the simulated base case concentrations.

54 ENVIRONMENTAL SCIENCES↗

A finite element/level set model of polyurethane foam expansion and polymerization

Polyurethane foams are used widely for encapsulation and structural purposes because they are inexpensive, straightforward to process, amenable to a wide range of density variations (1 lb/ft3 - 50 lb/ft3), and able to fill complex molds quickly and effectively. Computational model of the filling and curing process are needed to reduce defects such as voids, out-of-specification density, density gradients, foam decomposition from high temperatures due to exotherms, and incomplete filling. This paper details the development of a computational fluid dynamics model of a moderate density PMDI structural foam, PMDI-10. PMDI is an isocyanate-based polyurethane foam, which is chemically blown with water. The polyol reacts with isocyanate to produces the polymer. PMDI- 10 is catalyzed giving it a short pot life: it foams and polymerizes to a solid within 5 minutes during normal processing. To achieve a higher density, the foam is over-packed to twice or more of its free rise density of 10 lb/ft3. The goal for modeling is to represent the expansion, filling of molds, and the polymerization of the foam. This will be used to reduce defects, optimize the mold design, troubleshoot the processed, and predict the final foam properties. A homogenized continuum model foaming and curing was developed based on reaction kinetics, documented in a recent paper; it uses a simplified mathematical formalism that decouples these two reactions. The chemo-rheology of PMDI is measured experimentally and fit to a generalized- Newtonian viscosity model that is dependent on the extent of cure, gas fraction, and temperature. The conservation equations, including the equations of motion, an energy balance, and three rate equations are solved via a stabilized finite element method. The equations are combined with a level set method to determine the location of the foam-gas interface as it evolves to fill the mold. Understanding the thermal history and loads on the foam due to exothermicity and oven curing is very important to the results, since the kinetics, viscosity, and other material properties are all sensitive to temperature. Results from the model are compared to experimental flow visualization data and post-test X-ray computed tomography (CT) data for the density. Several geometries are investigated including two configurations of a mock structural part and a bar geometry to specifically test the density model. We have found that the model predicts both average density and filling profiles well. However, it under predicts density gradients, especially in the gravity direction. Further model improvements are also discussed for future work.

36 MATERIALS SCIENCE↗

A Level Set Evaporation Model for Heterogeneous Atom Probe Tip

With the development of local electrode atom probe tomography (LEAP), the materials systems feasible for atomic structure determination has expanded from predominantly metals to include heterogeneous materials with complex structure and compositions. This makes the 3D atomic structure determination possible for most energy materials in battery, fuel cell, semiconductor, and nuclear applications. Atom probe tomography (APT) has been utilized to study multiphase materials with segregation and interface problems. The unique and quantitative information retrieved from APT can provide a foundation for the study of kinetic pathways, nanoscale composition mapping, multilayer interfacial segregation, dislocations and grain boundaries. However, a new challenge surfaces when the materials systems expand into heterogeneous materials: the traditional structure reconstruction introduces false magnification and large artifacts due to the underlying assumption of uniform and isotropic evaporation.

Atom probe, heterogeneous structure, evporation mo↗

Steady-state fuel performance analyses for the preliminary fuel concept of general atomics fast modular reactor

Here this manuscript presents the fuel performance analysis results of the General Atomics Fast Modular Reactor (FMR) based on an axi-symmetric (2D-RZ) geometry. Three fuel performance model sets that fit the FMR fuel specifications best, i.e., a BISON baseline model set, a BISON diffusion enhancement model set, and a BISON-FASTGRASS model set, were identified and evaluated against a series of relevant experimental cases featuring high burnup and low irradiation temperature conditions. The three BISON-based model sets were then utilized to conduct a comprehensive fuel performance analysis of the FMR fuel under normal operation including the shutdown/restarting periods for refueling. The evaluation of the fuel performance parameters, represented by temperature, internal pressure, stress, and strain, shows that the FMR fuel maintains its thermal and mechanical integrity during normal operation. Technology gaps and limitations are also discussed to guide future efforts for extending the performance analysis to transient scenarios as well as improving the fuel performance evaluation through experiments.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Reducing uncertainty of polar to midlatitude linkages using DOE’s E3SM in a coordinated model-experiment setting

This project brought DOE’s climate modeling effort with the Energy Exascale Earth System Model into the Polar Amplification Model Intercomparison Project (PAMIP), which is part of the sixth and latest Coupled Model Intercomparison Project, CMIP6. PAMIP examines the causes and consequences of polar amplification, when external forcing results in a larger temperature increase in high latitudes than the global average, in a coordinated set of model experiments with a common modeling protocol. Our teams from UC Irvine and the University of Toronto have designed, carried out, analyzed, and disseminated PAMIP output from the Energy Exascale Earth System Model (E3SM) and the Community Earth System Model (CESM). PAMIP’s ongoing stream of significant new results have advanced progress in the community’s understanding and led to new outstanding research questions that have motivated further work. PAMIP has led to improved consensus on the atmospheric response to sea ice loss. The important finding is that for a similar sea ice anomaly forcing, the simulated atmospheric response in the troposphere is remarkably consistent among the 16 models’ runs analyzed. The zonal-mean tropospheric response consists of a very robust equatorward shift of the westerly flow in mid-latitudes. However, while the multi-model mean response is robust, it has a weak amplitude relative to internal variability. We identified a weakness in the models (including E3SM) in terms of their response to sea-ice forcing that is related to eddy forcing (or nonlinear dynamical effects) at mid- to high latitudes. In fact, E3SM is an outlier in terms of the models participating, and in that sense, it turned out to be a vital participant model. We found that reductions in energy transport due sea-ice loss and involving dry air only are compensated by increases in moist energy transport from warmer sea surface temperature in midlatitudes. This leads to a large spread in energy transport into the Arctic and is a potential source of spread in Arctic amplification. We identified an important role that climate modes, including tropical modes of variability (El Nino and the Southern Oscillation (ENSO); the Quasi-biennial Oscillation (QBO)) play in the response to sea-ice anomalies, including in ocean coupled experiments. Similarly, we identified and quantified the contribution of sea-ice thickness to the atmospheric response compared to the response to sea-ice extent only. We found that it is important to run large ensembles and even with an ensemble size of 100 simulations the response is largely influenced by internal variability. We demonstrated convincingly that Ural blocking, not sea-ice loss, provides the weakening of the stratospheric polar vortex in fall/early winter and a negative phase of the North Atlantic Oscillation that can last for up to two months. However, sea-ice anomalies can influence the background flow so that the response to Ural blocking is more persistent under low sea-ice conditions in the Barents/Kara Sea than high sea ice Atmospheric model hierarchies that progressively add individual processes have a long history in providing dynamical insight for modeling the atmosphere. Similarly, coupled model hierarchies that progressively add individual ocean processes can provide insights into the workings of the coupled climate system, however such hierarchies have not been available except for a non-dynamical slab ocean model. Because of the missing processes, surface flux corrections must be added to produce a target climate. In this project, we managed to overcome this problem and develop a globally coupled ocean model hierarchy in CESM that can turn on and off the processes of mixed-layer entrainment and Ekman flow. We used the hierarchy to study the impact of Arctic sea-ice loss on the climate system. We find that the effect of mixed-layer entrainment on ocean heat uptake influences the atmospheric circulation by shifting the latitudinal positions of the mid-latitude westerly jet and the Intertropical Convergence Zone (ITCZ). In quadrupled CO 2 experiments, we studied how air-sea coupling affects the response of tropical rainfall under global warming. In order to identify the importance of individual ocean processes, we used the hierarchy of ocean models to separate the effects of seasonal mixed-layer entrainment, wind-driven Ekman flows, and frictional flows. We showed that including Ekman and frictional flows allows our simulation to produce the Pacific Ocean's enhanced equatorial warming pattern and equatorward ITCZ contraction noted in previous climate simulations. We also showed that the frictional flow, which has yet to receive much attention, is as important as the Ekman flow in generating equatorial heat convergence.

54 ENVIRONMENTAL SCIENCES↗

Masked Particle Modeling on Sets: Towards Self-Supervised High Energy Physics Foundation Models

Abstract We propose masked particle modeling (MPM) as a self-supervised method for learning generic, transferable, and reusable representations on unordered sets of inputs for use in high energy physics (HEP) scientific data. This work provides a novel scheme to perform masked modeling based pre-training to learn permutation invariant functions on sets. More generally, this work provides a step towards building large foundation models for HEP that can be generically pre-trained with self-supervised learning and later fine-tuned for a variety of down-stream tasks. In MPM, particles in a set are masked and the training objective is to recover their identity, as defined by a discretized token representation of a pre-trained vector quantized variational autoencoder. We study the efficacy of the method in samples of high energy jets at collider physics experiments, including studies on the impact of discretization, permutation invariance, and ordering. We also study the fine-tuning capability of the model, showing that it can be adapted to tasks such as supervised and weakly supervised jet classification, and that the model can transfer efficiently with small fine-tuning data sets to new classes and new data domains.

Heinrich, Lukas (ORCID:0000000240487584)↗

Modeling of Protection in Dynamic Simulation Using Generic Relay Models and Settings

This paper shows how generic protection relay models available in planning tools can be augmented with settings that are based on NERC standards or best engineering practice. Selected generic relay models in Siemens PSS®E have been used in dynamic simulations in the proposed approach. Undervoltage, overvoltage, underfrequency, and overfrequency relays have been modeled for each generating unit. Distance-relay protection was modeled for transmission system protection. Two types of load-shedding schemes were modeled: underfrequency (frequency-responsive non-firm load shedding) and underfrequency and undervoltage firm load shedding. Several case studies are given to show the impact of protection devices on dynamic simulations. This is useful for simulating cascading outages.

cascading failures↗