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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 361 records · Page 20

A graph neural network (GNN) approach to basin-scale river network learning: the role of physics-based connectivity and data fusion

Abstract. Rivers and river habitats around the world are under sustained pressure from human activities and the changing global environment. Our ability to quantify and manage the river states in a timely manner is critical for protecting the public safety and natural resources. In recent years, vector-based river network models have enabled modeling of large river basins at increasingly fine resolutions, but are computationally demanding. This work presents a multistage, physics-guided, graph neural network (GNN) approach for basin-scale river network learning and streamflow forecasting. During training, we train a GNN model to approximate outputs of a high-resolution vector-based river network model; we then fine-tune the pretrained GNN model with streamflow observations. We further apply a graph-based, data-fusion step to correct prediction biases. The GNN-based framework is first demonstrated over a snow-dominated watershed in the western United States. A series of experiments are performed to test different training and imputation strategies. Results show that the trained GNN model can effectively serve as a surrogate of the process-based model with high accuracy, with median Kling–Gupta efficiency (KGE) greater than 0.97. Application of the graph-based data fusion further reduces mismatch between the GNN model and observations, with as much as 50 % KGE improvement over some cross-validation gages. To improve scalability, a graph-coarsening procedure is introduced and is demonstrated over a much larger basin. Results show that graph coarsening achieves comparable prediction skills at only a fraction of training cost, thus providing important insights into the degree of physical realism needed for developing large-scale GNN-based river network models.

54 ENVIRONMENTAL SCIENCES↗

Probabilistic data fusion and physics-informed machine learning: A new paradigm for modeling under uncertainty, and its application to accelerating the discovery of new materials

In this report we summarize the work conducted by PI Perdikaris and his group under this Early Career project DE–SC0019116 during the period of 09/01/2018 – 08/31/2023. The central aim of the work was to introduce a new paradigm for scientific data analysis that can seamlessly synthesize rigorous mathematical modeling with data of variable fidelity (e.g., measurements at multiple scales/resolutions or predictions of variable fidelity models) and multiple modalities (e.g., images, time–series, or scattered measurements). The setting we are interested in involves complex systems that are partially observed and whose dynamical behavior could be hard to model or totally unknown. The inherent uncertainty associated with this setting necessitates a departure from the classical deterministic realm of modeling and scientific computation, and, consequently, our main building blocks can no longer be crisp deterministic numbers and governing laws, but instead we must operate with probabilistic models.

97 MATHEMATICS AND COMPUTING↗

Chiral catalysis of nuclear fusion in molecules

At low energies, nuclear fusion is strongly affected by electron screening of the Coulomb repulsion among the fusing nuclei. It may thus be possible to catalyze nuclear fusion in molecules (i.e., to fuse specific nuclei in situ) through quantum control of electron wave functions in intense laser fields. The circularly polarized (chiral) laser field can effectively squeeze the electron wave functions, greatly enhancing the screening in the spatial region relevant for the fusion process. Here, we estimate the corresponding fusion probabilities, and find that the proposed chiral catalysis of nuclear fusion in molecules may be observable, potentially with important practical applications.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Thermochemical Data Fusion Using Graph Representation Learning

Large databases are required for “Big Data” applications in catalysis and materials science. Thermochemical databases can be created by combining data from various sources and by correcting low-fidelity datasets to higher accuracy with minimal computation. To achieve this “data fusion”, thermochemical quantities of interest, calculated at various levels of density functional theory (DFT), need to be mapped to the same, high levels of theory. In this work, a graph theoretical, statistical framework is proposed for such tasks. Subgraph frequencies are shown to provide a natural representation for learning these fusion maps. The maps are linear and are learnt with automated descriptor selection. Using a dataset of as few as ~1% from the QM9 database of 133,885 molecules, these models can predict multiple thermochemical quantities at a higher level of theory with an accuracy of 1 kcal/mol. Here, the method is explainable, generalizable, and provides a diagnostic tool for outlier identification

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Characterization of laser-accelerated proton beams from a 0.5 kJ sub-picosecond laser for radiography applications

Laser-accelerated ion beams show promise for many applications, including high-resolution flash imaging of static or dynamic objects in next-generation radiography to probe materials and plasmas in extreme environments and inertial confinement fusion. To scale up ion beam production for radiography applications, we conducted experiments using sub-picosecond lasers up to 0.5 kJ at the OMEGA-EP facility to characterize proton beams from solid targets, primarily CH/CD sub-micron thin films from which ion beams were also used for static and dynamic radiography for the first time. For standalone sub-micron thin CH films, the highest detected proton energy is in the range of 72–97 MeV. Proton beams with highest energy near or above 60 MeV at full laser energy and similar beam profiles are also measured from low-density CD foams and flat CH foil target of micrometer-scale thickness. The ~ 700–800 nm CH/CD foils achieve the highest ion yield among the targets tested. For sub-micron thin films, the laser prepulse can expand the target and lead to complex interactions, which is simulated using coupled hydrodynamic and two-step kinetic models. Simulations suggest the presence of a micrometer-scale preplasma plateau with near-critical density and further indicate that target normal sheath acceleration, electron heating from Relativistic transparency in the preplasma plateau, and background proton reflection from carbon ion front at the rear side contribute to the resulting proton spectrum from these sub-micron thin targets at various stages. These proton beams show strong potential for radiography and for production of secondary sources.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Compression of tokamak boundary plasma simulation data using a maximum volume algorithm for matrix skeleton decomposition

This report demonstrates satisfactory data compression of SOLPS-ITER simulation output ranging from 2D fields, 1D profiles, and 0D scalar variables with a novel matrix decomposition approach. The singular value decomposition (SVD) scales poorly for large matrix sizes and is unsuited to the application on high dimensional data common to fusion plasma physics simulation. In this work, we employ the columns-submatrix-rows (CUR) matrix factorization technique in order to compute a low-rank approximation up to two orders of magnitude faster than the SVD, but within a nominal L2-norm relative error of ε = 10 –2 . In addition, the CUR approach maintains the original format of the data, in its extracted columns and rows, allowing for interpretable data storage at the original resolution of the simulation. We utilize an iterative algorithm to compute the CUR decomposition of simulation output by maximizing the volume, or linearly independent information content, of a low-rank submatrix contained within the data. Experiments over $\textit{n} × \textit{n}$ randomized test matrices with embedded rank-deficient features show that this maximum volume implementation of CUR matrix approximation has reduced asymptotic computational complexity on the order of n compared to the SVD, which scales approximately as $n^3$. These results show that the CUR technique can be used to effectively select time step snapshots (columns) of over 140 SOLPS-ITER output variables and the associated discretized coordinate timeseries (rows) allowing for reconstruction of the complete simulation dynamics.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Effect of alloying on intrinsic ductility in WTaCrV high entropy alloys

Tungsten (W) exhibits desirable properties for extreme applications, such as the divertor in magnetic fusion reactors, but its practicality remains limited due to poor formability and insufficient irradiation resistance. In this work, we study the intrinsic ductility of body-centered cubic WTaCrV based high entropy alloys (HEAs), which are known to exhibit excellent irradiation resistance. The ductility evaluations are carried out using a criterion based on the competition between the critical stress intensity factors for emission (K Ie ) and cleavage (K Ic ) in the {110} slip planes and {110} crack planes, which are evaluated within the linear elastic fracture mechanics framework and computed using density functional theory. The results suggest that increasing the alloying concentrations of V and reducing the concentrations of W can significantly improve the ductility in these HEAs. The elastic anisotropy for these HEAs is analyzed using the Zener anisotropy ratio and its correlation with the concentration of W in the alloys is studied. Results indicate that these alloys tend to be fairly isotropic independently from the concentration of W in them. The computed data for the elastic constants of these HEAs is also compared against available experimental data. The results are in good agreement, validating the robustness and accuracy of the computational methods. Multiple phenomenological ductility metrics were also computed and analyzed against the analytical model. Some metrics, mainly the surrogate D parameter, show a good correlation with the Rice model. The potential of these empirical metrics to serve as surrogate screening models for optimizing the compositional space is also discussed.

Anisotropy↗

Estimating ionization states and continuum lowering from ab initio path integral Monte Carlo simulations for warm dense hydrogen

Warm dense matter (WDM) is an active field of research, with applications ranging from astrophysics to inertial confinement fusion. Ionization degree and continuum lowering are important quantities to understand how materials behave under these conditions, but can be difficult to diagnose since experimental campaigns are limited and often require model-dependent analysis. This is especially true for hydrogen, which has a comparably low scattering cross section, making high-quality data particularly difficult to obtain. Consequently, building equation of state tables often relies on simulations in combination with untested approximations to extract properties from experiments. Here, we investigate an approach for extracting the ionization potential depression and ionization degree—quantities which are otherwise not directly accessible from the physical model—from first-principles path integral Monte Carlo (PIMC) simulations utilizing a chemical model. In contrast to experimental measurements, where noise and nonequilibrium effects add to the uncertainty of the inferred parameters, PIMC simulations provide a clean signal with well-defined thermodynamic conditions. Comparisons against commonly used models show a qualitative agreement, but we find deviations primarily for the high-density and high-temperature cases. We also demonstrate the decreasing sensitivity of the dynamic structure factor with respect to both ionization and continuum lowering for increasing scattering angles in x-ray Thomson scattering experiments. Our work has important implications for the design of future experiments, but also offers qualitative understanding of structure factors and the imaginary-time correlation function obtained from first-principles quantum Monte Carlo simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Legal Judgment Prediction Based on Multiclass Information Fusion

Legal judgment prediction (LJP), as an effective and critical application in legal assistant systems, aims to determine the judgment results according to the information based on the fact determination. In real-world scenarios, to deal with the criminal cases, judges not only take advantage of the fact description, but also consider the external information, such as the basic information of defendant and the court view. However, most existing works take the fact description as the sole input for LJP and ignore the external information. We propose a Transformer-Hierarchical-Attention-Multi-Extra (THME) Network to make full use of the information based on the fact determination. We conduct experiments on a real-world large-scale dataset of criminal cases in the civil law system. Experimental results show that our method outperforms state-of-the-art LJP methods on all judgment prediction tasks.

Zhu, Kongfan↗

WarpX: Delivering Unprecedented Particle-in-Cell Simulation Capability

Since 1939, more than 30 percent of all Nobel prizes in physics and four of the past 14 prizes in chemistry have been awarded for work with particle accelerators. These tools are now used to treat cancer and produce medical supplies, support research in applied fields such as pharmaceuticals, create microcircuits, and sterilize food—and the applications list continues to grow. However, the size of the facilities needed to house these machines—which are often dozens of kilometers long—has limited their future potential. Thus, researchers are motivated to create novel particle accelerator designs that provide new imaging capability but have a much smaller footprint. The Exascale Computing Project’s WarpX application captures the full complexity of the acceleration processes within plasma-based design, supporting the rapid and cost-efficient development of tens of thousands of new particle accelerators for various applications from improving human health to nuclear fusion reactors.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

A high strength Al-2Ni-0.5Zr conductor alloy fabricated via laser powder bed fusion

There is a current need for new aluminum alloy design strategies to target applications requiring high strength and conductivity with reductions in mass. A new lightweight Al-2Ni-0.5Zr (wt. %) conductor alloy was fabricated using laser powder bed fusion. A design of experiments probed the alloy's solidification cracking susceptibility. It was observed that solidification cracking was generally reduced with fast scan speeds, above 1500 mm/s, and smaller hatch spacings. The different cooling rates throughout the melt pool produced a heterogeneous distribution of cellular and equiaxed Al 3 Ni precipitates in the as-printed alloy. Additionally, the rapid solidification characteristic of laser powder bed fusion created a super-saturated Zr solid solution. An aging heat treatment at 375 °C for 24 h imparted strengthening through the precipitation of L1 2 -Al 3 Zr nanoprecipitates, which counteracted the softening caused by the fragmentation and coarsening of Al 3 Ni precipitates. The yield strength increased from 138 MPa in the as-printed condition to 168 MPa after aging, while the ductility remained constant at ∼21%. The aging treatment simultaneously increased the electrical conductivity from 40.8% IACS (International Annealed Copper Standard) to 53.5% IACS. Modeling of the strengthening mechanisms and electrical conductivity contributions rationalized the simultaneous increase in strength and conductivity upon aging. Furthermore, the strengthening efficacy of the Al 3 Ni and L1 2 -Al 3 Zr precipitates, combined with the low Ni and Zr solubility in the FCC Al matrix, facilitated both high strength and electrical conductivity. Overall, the combination of strength and electrical conductivity positions this alloy as a suitable choice for additively manufactured lightweight conductors.

Additive manufacturing↗

Trace impurity transport in multi-species plasmas with large particle fluxes

A burning fusion plasma has a large inwards flux of fuel and outwards flux of ash. Existing impurity transport theories do not account for a steady-state environment of such large fluxes. In this paper, we extend classical transport theory to account for a background of such fluxes. In a mainly two-ion species magnetized plasma, with oppositely directed density gradients maintained by oppositely directed sources of the two species, trace impurity ions are shown to align with the larger mass ions. This unexpected behavior is derived analytically and simulated numerically using the MITNS (Multiple-Ion Transport Numerical Solver) code. Overall, the result suggests a potential advantage of edge-fueled p-B11 fusion in extracting high-Z impurities, and possible applications in plasma-based separation methods.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Preliminary Design of Ironless Linear Induction Motors for ITER MSE Shutter Actuators

In this article, the shutters need to be closed or opened during the operation and calibration period time for the fusion diagnostic systems, such as the International Thermonuclear Experimental Reactor (ITER) motional stark effect (MSE). Standard electric motors and actuators will not work in a strong magnetic field environment due to the presence of the magnetic field of fusion reactors. The innovative linear induction motor (LIM) with an ironless feature overcomes this kind of challenge and can be used for any application that requires controlled motion with a large stroke in the magnetic field environment. It consists of a high-electrical conductivity plate like copper and three-phase motor windings with nonferrous or stainless-steel stators. The conductor plate attached with the shutter is simply driven by the underneath three-phase linear windings to achieve linear motion. The motor drive can be controlled remotely by a controller using the electrical connection, so no sensitive electronic components are located in the harsh environment where the motor itself is located. The design requirements and test facility have been described. Several 3-D transient Maxwell electromagnetic (EM) models with different locations of three-phase linear motor windings and shutter stators have been analyzed and evolved to meet any applications allowed in the harsh environment inside the vacuum vessel of fusion reactors. The preliminary design results are presented in this article.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Performance of Pulsed Thermal Tomography Imaging with Machine Learning-Based Classification of Defects in Additively Manufactured Structures

Additive manufacturing (AM) is an emerging method for cost-efficient fabrication of complex topology nuclear reactor parts from high-strength corrosion resistance alloys, such as stainless steel and Inconel. AM of metallic structures for nuclear energy applications is currently based on laser powder bed fusion (LPBF) process. Some of the challenges with using LPBF method for nuclear manufacturing include the possibility of introducing pores into metallic structures. Integrity of AM structures needs to be evaluated nondestructively because material flaws could lead to premature failures in high temperature nuclear reactor environment. Currently, there exist limited capabilities to evaluate actual AM structures non-destructively. Pulsed Thermal Tomography Imaging (PTT) provides a capability for non-destructive evaluation (NDE) of subsurface defects in arbitrary size structures. The PTT method is based on recording material surface temperature transients with infrared (IR) camera following thermal pulse delivered on material surface with flash light. The PTT method has advantages for NDE of actual AM structures because the method involves one-sided non-contact measurements and fast processing of large sample areas captured in one image. Following initial qualification of an AM component for deployment in a nuclear reactor, a PTT system can also be used for in-service nondestructive evaluation (NDE) applications. In this report, we describe recent progress in enhancing PTT capabilities in detecting and visualizing microscopic defects in metallic specimens. The thermal tomography (TT) algorithm obtains depth reconstructions of spatial effusivity from the data cube of sequentially recorded surface temperatures. However, interpretation of TT images is non-trivial because of blurring of images with increasing depth. To address this challenge, we have developed a deep learning convolutional neural network (CNN) to classify size and orientation subsurface defects in simulated TT images. CNN is trained on a database of TT images created for a set of simulated metallic structures with elliptical subsurface voids. Test of CNN performance demonstrate the ability to classify radii and angular orientation of subsurface defects in TT images. In addition, we have shown that CNN trained on elliptical defects is capable of classifying irregular-shaped defects obtained from scanning electron microscopy (SEM) of stainless steel sections printed with LPBF.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

GLUE Code: A framework handling communication and interfaces between scales

Many scientific applications are inherently multiscale in nature. Such complex physical phenomena often require simultaneous execution and coordination of simulations spanning multiple time and length scales. This is possible by combining expensive small-scale simulations (such as molecular dynamics simulations) with larger scale simulations (such continuum limit/hydro solvers) to allow for considerably larger systems using task and data parallelism. However, the granularity of the tasks can be very large and often leads to load imbalance. Traditionally, we use approximations to streamline the computation of the more costly interactions and this introduces trade-offs between simulation cost and accuracy. In recent years, the available computational power and the advances in machine learning have made computing these scale-bridging interactions and multiscale simulations more feasible. One driving application has been plasma modeling in inertial confinement fusion (ICF), which is fundamentally multiscale in nature. This requires deep understanding of how to extrapolate microscopic information into macroscopically relevant scales. For example, in ICF one needs an accurate understanding of the connection between experimental observables and the underlying microphysics. The properties of the larger scales are often affected by the microscale behavior incorporated usually into the equations of state and ionic and electronic transport coefficients (Liboff, 1959; Rinderknecht et al., 2014; Rosenberg et al., 2015; Ross et al., 2017). Instead of incorporating this information using reliable molecular dynamics (MD) simulations, one often needs to use theoretical models, due to the inability of MD to reach engineering scales (Glosli et al., 2007; Marinak et al., 1998). One approach to resolve this issue is by coupling two MD simulations of different scales via force interpolation, e.g., the AdResS method (Krekeler et al., 2018; Nagarajan et al., 2013). Another approach, which we will pursue in the scope of this work, is by enabling scale bridging between MD simulations and meso/macro-scale models through the development and support of application programming interfaces that these different applications can interact through.

54 ENVIRONMENTAL SCIENCES↗

Performance Validation of Pulsed Thermal Imaging System for In-Service Applications

Additive manufacturing (AM) is an emerging method for cost-efficient fabrication of complex topology nuclear reactor parts from high-strength corrosion resistance alloys, such as stainless steel and Inconel. AM of metallic structures for nuclear energy applications is currently based on laser powder bed fusion (LPBF) process, which has the capability of melting metallic powder and net shaping the structures with relatively high precision. Some of the challenges with using LPBF method for nuclear manufacturing include the possibility of introducing pores into metallic structures. Integrity of AM structures needs to be evaluated nondestructively because material flaws could lead to premature failures in high temperature nuclear reactor environment. Currently, there exist limited capabilities to evaluate actual AM structures non-destructively. Pulsed Thermography Imaging (PTI) provides a capability for non-destructive evaluation (NDE) of subsurface defects in arbitrary size structures. The PTI method is based on recording material surface temperature transients with infrared (IR) camera following thermal pulse delivered on material surface with flash light. The PTI method has advantages for NDE of actual AM structures because the method involves one-sided non-contact measurements and fast processing of large sample areas captured in one image. Following initial qualification of an AM component for deployment in a nuclear reactor, a PTI system can also be used for in-service nondestructive evaluation (NDE) applications. In this report, we describe recent progress in enhancing PTI capabilities in detecting microscopic defects in metallic specimens. SS316 and IN718 specimens were developed with a pattern of subsurface calibrated flat bottom hole (FBH) defects with diameters from 500µm to 200µm. FBH’s were created with EDM (electron discharge machining) drill. PTI imaging data was processed Spatial Temporal Denoised Thermal Source Separation (STDTSS) unsupervised machine learning (ML) algorithm. We show that defects as small as 200µm in SS316 and IN718 can be detected with STDTSS algorithm. To the best of our knowledge, these are the smallest detected defects which are reported in literature.

42 ENGINEERING↗