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At least 1,027 records · Page 57

Managing Software Provenance to Enhance Reproducibility in Computational Research

Scientific processes rely on software as an important tool for data acquisition, analysis, and discovery. Over the years, sustainable software development practices have made progress in being considered as an integral component of research. However, management of computation-based scientific studies is often left to individual researchers who design their computational experiments based on personal preferences and the nature of the study. Here, we believe that the quality, efficiency, and reproducibility of computation-based scientific research can be improved by explicitly creating an execution environment that allows researchers to provide a clear record of traceability. This is particularly relevant to complex computational studies in high-performance computing (HPC) environments. In this article, we review the documentation required to maintain a comprehensive record of HPC computational experiments for reproducibility. We also provide an overview of tools and practices that we have developed to perform such studies around Flash-X, a multiphysics scientific software.

97 MATHEMATICS AND COMPUTING↗

Thermal characterization of concentrated solar absorbance using resistive heaters

Thermal management of concentrated photovoltaics (CPV) is necessary in order to optimize cell performance and prevent thermal damage. In order to evaluate the performance of cooling methods, physical simulations of cell heating are used to reproduce the thermal profile without the need of a high flux solar simulator or actual cells. Through using resistive heaters built into the same geometry as a CPV module, cooling system designs can be tested achieving similar power distributions as those predicted through multiphysics modeling. Furthermore, the physical model allows for the testing of thermal and solar power limits and performance in a range of non-ideal condition.

14 SOLAR ENERGY↗

Simulation App for Time-Resolved Photoluminescence in Thin-Film Solar Cells

We develop a COMSOL Multiphysics-based model and application, or "app", for time-resolved photoluminescence (TRPL) measurements in thin-film solar cells. TRPL is commonly used to measure recombination in thin-film solar cells. However, simulations show that decay times extracted from TRPL data are not, in general, equal to the Shockley-Read-Hall lifetime parameter set in the model. Here, we present a model and app, using graded CdSe y Te 1-y solar cells as an example, that can be used to study impacts of a range of potentially important material and measurement parameters on TRPL results.

minority-carrier lifetime↗

The Mechanical Design Optimization of a High Field HTS Solenoid

This paper describes the conceptual design optimization of a large aperture, high field (24 T at 4 K) solenoid for a 1.7 MJ superconducting magnetic energy storage device. The magnet is designed to be built entirely of second generation (2G) high temperature superconductor tape with excellent electrical and mechanical properties at the cryogenic temperatures. The critical parameters that govern the magnet performance are examined in detail through a multiphysics approach using ANSYS software. The analysis results formed the basis for the performance specification as well as the construction of the magnet.

Lalitha, SL↗

FEA Model and Mechanical Analysis of the Nb 3 Sn 15-T Dipole Demonstrator

Nb$_{3}$Sn magnets with a nominal operation field of ~15 T are being considered for the large hadron collider (LHC) energy upgrade high-energy large hadron collider (HE-LHC) and a post-LHC future circular collider. To demonstrate the feasibility of 15-T accelerator quality dipole magnets, the U.S. magnet development program is developing a single-aperture 15-T Nb$_{3}$Sn dipole demonstrator based on a 4-layer graded cos-theta coil with 60 mm aperture and cold iron yoke. The main design challenges for 15-T accelerator magnets include large Lorentz forces at this field level. To counteract them, an innovative mechanical structure based on a vertically split iron yoke, locked by large aluminum IC-clamps and supported by a thick stainless steel skin, has been developed at Fermilab. To study the performance of the structure, a parametric multiphysics finite element analysis (FEA) model has been set up. This paper describes the numerical model as well as the results of a sensitivity analysis of the effect of geometrical tolerances and assembly parameters.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

3-D Thermal-Electric Finite Element Model of a Nb 3 Sn Coil During a Quench

High field superconducting magnets for particle accelerators often exhibit premature quenches. Once a normal zone is generated within the conductor, the quench may propagate causing temperature and resistive voltage rise along the coil. The resulting thermal gradients can potentially cause new peak stresses that might exceed the tolerable limits, degrading the conductor. The computation of the strain state in the coils during quench then becomes of paramount importance for magnet design, and requires a complete three-dimensional (3-D) analysis of quench phenomena. The objective of this paper is to present the first multiphysics modeling activities towards a new full 3-D methodology for the analysis of magnet mechanics during quench. As a first step, a 3-D thermal-electric finite element model of a Nb 3 Sn superconducting coil is developed and explained here. The model uses direct coupled-field elements to solve the system of thermal and electrical equations. A solving algorithm has also been implemented in order to investigate the physics behind quench transients. The output from this model, built in ANSYS APDL, can be easily coupled in a later stage to a mechanical model in order to estimate the strain state in the coil windings. In conclusion, a very good agreement has been observed between the numerical results and experimental tests performed in individual superconducting cables and real superconducting magnets.

43 PARTICLE ACCELERATORS↗

Simulation for the fault current limiting operation of REBCO CORC superconducting cables with different core materials

With high power density and low loss, CORC superconducting cables composed of RE- Ba 2 Cu 3 O 7–δ (REBCO) coated conductors are of great interest for power transmission applications. They can also effectively be designed to serve as fault current limiters, thanks to their sharp superconducting-to-normal transition. Coupled electromagnetic-thermal finite element (FE) simulations implemented in COMSOL Multiphysics were developed and validated against the published results for the fault current limiting performance of two CORC cables of REBCO coasted conductors wound on either copper or stainless steel cores. For improved accuracy, temperature dependencies of electrical and thermal properties of all component materials were considered in the simulations. The simulations were performed in the cross-sections of the cables for every individual layer of each REBCO tape to deliver comprehensive understanding of evolution of the current distribution and temperature rise in those layers. Furthermore, the studies can suggest approaches to optimize cable design for fault current limiting (FCL) applications by assessing the role of individual components. In the paper, possible computational errors, challenges and improvements are also discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Cryogenic System Preliminary Design for a 0.5m-Long, Conduction-Cooled Nb3Sn Undulator Magnet Prototype

There are several NbTi superconducting undulator (SCU) magnets currently in operation at the Advanced Photon Source (APS) at Argonne National Laboratory (ANL). The development on Nb3Sn-based superconducting undulator magnets at APS is underway due to the potential to further enhance the performance of the SCUs. Superconducting undulator magnets need to keep temperature gradients minimized in order to retain thermal and operating current margin. We have designed the thermal links for efficient heat conduction using 3D finite element analysis (FEA) simulation in COMSOL Multiphysics software, which was later used for the calculation of the temperature distribution across a 0.5 m long, conduction-cooled, Nb3Sn undulator magnet prototype that includes both conductive heat transfer and radiative heating components. We have modelled the evolution of the thermal properties of the magnet winding as well as other cold parts during cool-down from ambient temperature with the operation of a SHI RDK-415D cryocooler to examine the estimated time that is needed for the cooldown as well as the baseline temperature we could achieve. A key result was that a maximum coil delta T = 0.11 K along the designed thermal links and a temperature range of 3.42 K-3.53 K for the winding were predicted at steady state. A pair of G10 support rods for carrying the magnet as well as a pair of current leads made of metals were also designed and optimized for the testing system, targeting for an operation temperature of 4 K and a coil current of 950 A DC.

Zhang, Danlu↗

Tomographic Reconstruction of the Neutron Time-Energy Spectrum from a Dense Plasma Focus

A dense plasma focus (DPF) nuclear fusion device is an attractive pulsed neutron source in many applications, due to its relatively large neutron yield, produced in a short time duration. In order to design a DPF that generates neutrons within a specified time profile, or generates a neutron energy spectrum with specific properties, it is necessary to be able to characterize and model the results of the fusion process releasing the neutrons. The time-energy spectrum of fusion neutrons is an ideal quantity to use to validate multiphysics codes that simulate the pinch and fusion processes, because it is a quantity that requires the physics of each of the stages leading up to and ending in the fusion reaction to be simulated correctly. In particular, since DPF fusion neutrons are not monoenergetic -- and there can often be several fusion pinches creating neutrons -- a computer simulation matching high quality neutron spectrum measurements provides great confidence in the fidelity of the simulation. In order to make such a comparison, it is first necessary to have quality measurements from which to infer the spectrum. In this work we pose neutron spectroscopy as the classical tomographic inverse problem from neutron time of flight data at multiple distances, but enhanced by using an additional measurement of the time profile of the fusion pinch near its source and by using detector pairs set up in a geometry that allows for scatter background subtraction. The detector pairs enhance the quality of the time of flight measurements, and the additional constraint posed by the measured time profile allows for reconstructions discretized as finely as the time measurements and in energy as finely as 100 keV, without the problem being underdetermined. We present results from a Deuterium-fueled DPF at the U.S. Department of Energy's Nevada National Security Site and show that we can infer the time-energy spectrum from our measurements for both single and multi-pinch fusion reactions with equal fidelity.

Catenacci, Jared↗

Numerical Improvements in Magnetohydrodynamic, Pulsed Power Simulations of Near-Target Plasmas

Magnetohydrodynamic (MHD) simulations of pulsed power experiments frequently result in unphysical runaway heating when extended to low values of mass density. Traditionally, this has been addressed by the use of conductivity floors below which the plasma is given an arbitrarily low conductivity value. Here, a low-density treatment is presented that allows for low-density material to carry current while maintaining a stable temperature. This treatment is implemented in the Ares multiphysics code. Numerical modifications to the conventional vacuum treatment include an energy-conserving density floor, a modified averaging procedure to determine the thermal conductivity at the edge of adjacent zones, and a modified averaging procedure for determining the thermal conductivity in mixed zones that contain material from differing regions. Additionally, anomalous resistivity and Bohm diffusion models are implemented as simplified models for microphysics-induced enhancement of collisional transport. Importantly, the advantage of these various improvements are illustrated in a simple 1-D pulsed power target where the combined changes result in stable temperatures within the lower density regions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

State of the Art and Future Research Needs for Multiscale Analysis of Li-Ion Cells

The performance, safety, and reliability of Li-ion batteries are determined by a complex set of multiphysics, multiscale phenomena that must be holistically studied and optimized. This paper provides a summary of the state of the art in a variety of research fields related to Li-ion battery materials, processes, and systems. The material presented here is based on a series of discussions at a recently concluded bilateral workshop in which researchers and students from India and the U.S. participated. It is expected that this summary will help understand the complex nature of Li-ion batteries and help highlight the critical directions for future research.

25 ENERGY STORAGE↗

Separability of Mesh Bias and Parametric Uncertainty for a Full System Thermal Analysis

When making computational simulation predictions of multiphysics engineering systems, sources of uncertainty in the prediction need to be acknowledged and included in the analysis within the current paradigm of striving for simulation credibility. A thermal analysis of an aerospace geometry was performed at Sandia National Laboratories. Here, for this analysis, a verification, validation, and uncertainty quantification (VVUQ) workflow provided structure for the analysis, resulting in the quantification of significant uncertainty sources including spatial numerical error and material property parametric uncertainty. It was hypothesized that the parametric uncertainty and numerical errors were independent and separable for this application. This hypothesis was supported by performing uncertainty quantification (UQ) simulations at multiple mesh resolutions, while being limited by resources to minimize the number of medium and high resolution simulations. In conclusion, based on this supported hypothesis, a prediction including parametric uncertainty and a systematic mesh bias is used to make a margin assessment that avoids unnecessary uncertainty obscuring the results and optimizes use of computing resources.

42 ENGINEERING↗

Assessment of Model Confidence of a Laser Source Model in xRAGE Using Omega Direct-Drive Implosion Experiments

Los Alamos National Laboratory is interested in developing high-energy-density physics validation capabilities for its multiphysics code xRAGE. xRAGE was recently updated with the laser package Mazinisin to improve predictability. We assess the current implementation and coupling of the laser package via validation of laser-driven, direct-drive spherical capsule experiments from the Omega laser facility. Here, the ASME V&V 20-2009 standard is used to determine the model confidence of xRAGE, and considerations for high-energy-density physics are identified. With current modeling capabilities in xRAGE, the model confidence is overwhelmed by significant systematic errors from the experiment or model. Validation evidence suggests cross-beam energy transfer as a dominant source of the systematic error.

47 OTHER INSTRUMENTATION↗

A Forward Time Stepping Heat Conduction Model for Spot Melt Additive Manufacturing

Solidification dynamics are crucial for determining microstructure development in additively manufactured parts. Multiphysics models based on finite element or finite volume methods may help gain insight for complicated phenomena such as fluid flow, keyholing, and porosity but are too computationally expensive to use for simulating actual builds. Recent analytic and semi-analytic solutions for moving heat sources in a semi-infinite three-dimensional space provide a way to accurately estimate the solidification conditions for entire builds. The downside to these methods is that, unlike finite element or finite volume methods, they cannot use the temperature distribution of the previous timesteps to march the solution forward in time. This paper provides the mathematical formulation and implementation of a forward time stepping (FTS) approach to an existing semi-analytic solution. The speed and accuracy of the two methods are then compared for various scan patterns. The result is that, for spot melts, the forward time-stepping model provides improvements in both speed and accuracy. This is especially true for longer simulations, where the simulation can be orders of magnitude faster. Finally, the longest simulation analyzed in this paper was roughly 30× faster when using the forward time-stepping model versus the straightforward implementation of the semi-analytic solution.

36 MATERIALS SCIENCE↗

Validation and Parametric Investigations of an Internal Permanent Magnet Motor Using a Lumped Parameter Thermal Model

One of the key challenges for the electric vehicle industry is to develop high-power-density electric motors. Achieving higher power density requires efficient heat removal from inside the motor. In order to improve thermal management, a multiphysics modeling framework that is able to accurately predict the behavior of the motor, while being computationally efficient, is essential. This paper first presents a detailed validation of a lumped parameter thermal network (LPTN) model of an Internal Permanent Magnet synchronous motor within the commercially available MOTOR-CAD modeling environment. The validation is based on temperature comparison with experimental data and with more detailed finite element analysis (FEA). All critical input parameters of the LPTN are considered in detail for each layer of the stator, especially the contact resistances between the impregnation, liner, laminations, and housing. Finally, a sensitivity analysis for each of the critical input parameters is provided. A maximum difference of 4% - for the highest temperature in the slot-winding and the end-winding - was found between the LPTN and the experimental data. Comparing the results from the LPTN and the FEA model, the maximum difference was 2% for the highest temperature in the slot-winding and end-winding. As for the LPTN sensitivity analysis, the thermal parameter with the highest sensitivity was found to be the liner-to-lamination contact resistance.

42 ENGINEERING↗

Medium-Scale Methanol Pool Fire Model Validation

In this work, medium scale (30 cm diameter) methanol pool fires were simulated using the latest fire modeling suite implemented in Sierra/Fuego, a low Mach number multiphysics reacting flow code. The sensitivity of model outputs to various model parameters was studied with the objective of providing model validation. This work also assesses model performance relative to other recently published large eddy simulations (LES) of the same validation case. Two pool surface boundary conditions were simulated. The first was a prescribed fuel mass flux and the second used an algorithm to predict mass flux based on a mass and energy balance at the fuel surface. Gray gas radiation model parameters (absorption coefficients and gas radiation sources) were varied to assess radiant heat losses to the surroundings and pool surface. The radiation model was calibrated by comparing the simulated radiant fraction of the plume to experimental data. The effects of mesh resolution were also quantified starting with a grid resolution representative of engineering type fire calculations and then uniformly refining that mesh in the plume region. Simulation data were compared to experimental data collected at the University of Waterloo and the National Institute of Standards and Technology (NIST). Validation data included plume temperature, radial and axial velocities, velocity temperature turbulent correlations, velocity velocity turbulent correlations, radiant and convective heat fluxes to the pool surface, and plume radiant fraction. Additional analyses were performed in the pool boundary layer to assess simulated flame anchoring and the effect on convective heat fluxes. This work assesses the capability of the latest Fuego physics and chemistry model suite and provides additional insight into pool fire modeling for nonluminous, non-sooting flames.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Development of a Method for Shape Optimization for a Gas Turbine Fuel Injector Design Using Metal-Additive Manufacturing

Adjoint shape optimization has enabled physics-based optimal designs for aerodynamic surfaces. Additive manufacturing (AM) makes it possible to manufacture complex shapes. However, there has been a gap between optimal and manufacturable surfaces due to the inherent limitations of commercial computational fluid dynamics (CFD) codes to implement geometric constraints during adjoint computation. In such cases, the design sensitivities are exported and used to perform constrained shape modifications using parametric information stored in computer aided design (CAD) files to satisfy manufacturability constraints. However, modifying the design using adjoint methods in CFD solvers and performing constrained shape modification in CAD can lead to inconsistencies due to different shape parameterization schemes. This paper describes a method to enable the simultaneous optimization of the fluid domain and impose AM manufacturability constraints, resolving one of the key issues of geometry definition for isogeometric analysis. Similar to a grid convergence study, the proposed method verifies the consistencies between shape parameterization techniques present within commercial CAD and CFD software during mesh movement as a part of the adjoint shape optimization routine. By identifying the appropriate parameters essential to a shape optimization study, the error metric between the different parameterization techniques converges to demonstrate sufficient consistencies for justifiable exchange of data between CAD and CFD. For the identified shape optimization parameters, the error metric to measure the deviation between the two parameterization schemes lies within the AM laser-powder bed fusion (L-PBF) process tolerance. Additionally, comparison for subsequent objective function calculations between iterations of the optimization loop showed acceptable differences within 1% variation between the modified geometries obtained using the two parameterization schemes. This method provides justification for the use of multiphysics guided adjoint design sensitivities computed in CFD software to perform shape modifications in CAD to incorporate AM manufacturability constraints during the shape optimization loop such that optimal designs are also additively manufacturable.

33 ADVANCED PROPULSION SYSTEMS↗

Temperature Field Reconstruction of Surfaces Heated Through Radiative Heat Transfer Using Convolutional Neural Networks

Microreactors could play a crucial role in decarbonizing our energy portfolio. However, their development and implementation come with specific challenges, particularly regarding cost. Due to their compact size and the harsh operational environment, collecting real-time data on reactor operation can be challenging. Many probe designs are unable to withstand extreme conditions (e.g., temperature, radiation) in the reactor. In this context, using convolutional neural networks (CNNs) can pave the way for developing a nonintrusive approach that relies solely on ex-core sensors. A well-trained physics-informed CNN can reconstruct the distribution of a given physical quantity over a domain using only a few sensors, allowing us to reconstruct the desired field distribution even in a limited space or complex geometries where a large array of sensors is impractical. In this work, we present the initial steps toward developing a real-time tool for monitoring the thermal behavior of nuclear reactor pressure vessels. Based on an experimental setup, a computational model using the Multiphysics Object-Oriented Simulation Environment (moose) framework was built, where the Ray Tracing and Heat Conduction modules were used to evaluate the temperature distribution over a convex metal surface heated through radiative heat transfer. This metal surface represents a section of a heated nuclear reactor vessel wall. The model also accounts for solid mechanics physics through the moose Solid Mechanics module. In situ experimental data, acquired from a Texas A&M facility, were used to validate the computational model. Part of the data generated by the moose model was used to train the convolutional neural network to reconstruct the vessel wall's outer surface temperature. The CNN generalization was then compared against the experimental and computational data.

Aldeia Machado, Luiz Carlos↗