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At least 469 records · Page 26

In Situ Inference for Earth System Predictability

Focal Area: Focal Area 3: Insight gleaned from complex simulated data using AI, big data analytics, and other advanced methods, including explainable AI and physics- or knowledge-guided AI. Science Challenge: An understanding of future evolution in precipitation extremes is critical to numerous DOE mission questions. Extreme events are by nature short time-scale events that are difficult to diagnose in available model data. Accurate modeling of extreme events necessarily requires high spatial resolution at the storm scale locally. However, the environment in which storms grow is dependent on global, remote, processes. These complex spatiotemporal relationships are impossible to diagnose at resolutions required to accurately model storms responsible for extreme precipitation. At exascale, climate simulations will produce results at fine enough resolution to investigate these relationships. However, the resulting data from these simulations will be far too large to save for post-simulation analysis. We advocate for fitting statistical models inside the simulations as they run, a context known as in situ, which will facilitate scientific investigations using the full fine-scale data stream. Figure 1 shows an example of the type of model we could consider, a Bayesian hierarchical spatial regression model. Precipitation extremes at each grid cell are modeled using extreme value distributions. Since extremes are rare, fitting models to individual grid cells can result in high variance and poor estimates. Instead, the model can be made more robust by smoothing the parameters of the extreme value model across space. Additionally, the parameters themselves can be functionally linked to other variables elsewhere in the simulation. Thus, we can use the fine-scale data to build more robust models for extremes that link extreme behavior to other climate patterns.

54 ENVIRONMENTAL SCIENCES↗

Comparative analysis of plasticity-based GND density estimation methods in crystal plasticity finite element models

In crystal plasticity finite element (CPFE) simulations, accurately quantifying geometrically necessary dislocations (GNDs) is critical for capturing strain gradients in polycrystals. We compare different methods for quantifying GNDs, all of which originate from the Nye tensor, which is computed as the curl of the plastic deformation gradient. The projection technique directly decomposes the Nye tensor onto individual screw and edge dislocation components to compute GNDs. This approach requires converting a nine-component Nye tensor into densities for a larger number of dislocation systems, a fundamentally underdetermined (non-unique) process, which is resolved using L2 minimization. In contrast, when employing CPFE analysis, one could directly compute dislocation densities on each slip system using shear gradients. Projection and slip gradient methods are compared with respect to their prediction of GNDs with changing grain size, strain, and grain neighborhoods, including multigrain junctions. Although these techniques match analytical GND densities for single slip, single crystal deformation, and are consistent with anticipated overall GND trends, we find that the GND densities from projection techniques are significantly lower than those predicted from CPFE-based slip gradients in polycrystals. A suggested improvement of only using the active dislocation systems in the projection technique almost entirely resolved this mismatch.

Crystal plasticity↗

Leveraging Hydropower Multi-Sensor Data for Inference and Age-Informed Modeling

Increased demand of operational flexibility such as faster ramp up/down in generation, and more frequent start/stops are putting hydropower plants and their associated components in unprecedented stress. Consequently, these plants are at the high risk of extended and more frequent outage to accommodate unscheduled, and unexpected maintenance. Therefore, hydropower plants are in critical need of data driven and age-informed analysis for their regular and unscheduled operation. Yet not all hydropower plants are exhaustively equipped with sensors and/or measurement streams for their respective components – demanding solutions on how to detect, identify, and locate the cause of any event from the unobservable. Idaho National Laboratory (INL) analyzed the anonymized measurements and event records from the Hydropower Research Institute (HRI) to address this issue, as part of the Water Power Technologies Office (WPTO) funded one year multi-lab project. First, we investigated how time series of multiple sensor measurements can be leveraged to identify an event “root cause” as well as to develop an inference (i.e., estimate the unobservable) problem. INL also investigated how individual hydropower components’ reaction or response times vary across the pre-event, during event, and post-event conditions – enabling the hydropower dynamic models to be age-informed. Finally, the impact of clustering multi-sensor time series on short-term vibration prediction is analyzed. INL will present key findings from these analyses and recommend next steps for stakeholder adoption.

13 HYDRO ENERGY↗

Analytic insights on the information content of new observables

Uncertainty quantification has emerged as a rapidly growing field in nuclear science. Theoretical predictions of physical observables often involve extrapolations to regions that are poorly constrained by laboratory experi- ments and astrophysical observations. Without properly quantified theoretical errors, such model predictions are of limited value. Also, one often deals with theoretical constructs that involve fundamental quantities that are not accessible to experiment or observation. Particularly relevant in this context is the pressure of pure neutron matter. Furthermore, in this Rapid Communication, we develop an analytic framework to answer the question of “How can new data reduce uncertainties of current theoretical models?” Simple and insightful expressions are obtained to quantify the impact of one or two new observables on theoretical uncertainties in two critical quantities: The slope of the symmetry energy at saturation density and the pressure of pure neutron matter at twice nuclear matter saturation density.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

The Cell Utilized Partitioning Model as a Predictive Tool for Optimizing Counter-Current Chromatography Processes

Counter-current chromatography (CCC) is capable of unique elution modes that isolate analytes using the movement of the stationary phase in addition to moving the mobile phase. These modes include elution-extrusion CCC (EECCC) and dual-mode CCC (DM CCC) that are not possible in traditional solid-liquid chromatography systems. Although EECCC and DM CCC are widely used to recover highly retained components, to our knowledge, optimizing the elution process in these modes with predictive models has not been reported. To address this gap, we developed a predictive model for CCC dubbed the Cell Utilized Partitioning (CUP) model. The CUP model accurately predicts the effluents of multicomponent separations in EECCC and DM CCC modes when compared to experimental data. Furthermore, CUP model simulations were extended to investigate the influence of operating and intrinsic parameters on the yield and productivity, and to compare the separation performances of EECCC and DM CCC in various conditions. The results demonstrate that low distribution constants, usually a KD less than 1, and a selectivity > 1.3, under specific flowrate ranges, increase both productivity and yield. From these results, generalized optimization and scaleup guidelines are proposed that can apply to research settings and to industrial processes to maximize preparative CCC performance.

BIOMASS FUELS,INORGANIC, ORGANIC, PHYSICAL, AND AN↗

Simulation and analysis of the 3D double shock-induced recompression of spall using a hybrid PAGOSA with FLIP+MPM

In this work, an innovative hybrid algorithm PAGOSA with FLIP + MPM is first presented by coupling PAGOSA with the particle FLIP + MPM, and applied to systematically exploring the 3D recompression of spall induced by double-shock waves in ductile materials as the few existing studies are currently limited to the pure longitudinal recompression of spall, and ignore the 3D effects. This algorithm solves the difficulties the grid-based methods encounter when applied to capturing the fracture in material. We first validate the capabilities of PAGOSA with FLIP + MPM to predict different fracture/fragmentation cases by solving two benchmark problems and comparing with the analytical solutions or the experiment results. The convergences and the infinity-norm errors are also investigated. Subsequently, the 3D effects are demonstrated by simulating the spallation in material using PAGOSA with FLIP + MPM and comparing with those in the longitudinal cases. Additionally, some factors that affect the spallation with 3D effects are also discussed. Finally, the recompressions of spall in material with/without 3D effects are systematically simulated and analyzed. The recompression of spall driven by a high explosive is also simulated to show the ability of PAGOSA with FLIP + MPM to handle this kind of problem. The conditions that can lead to a recompression of spall are explored. Also, numerical results show that PAGOSA with FLIP + MPM can accurately predict different fracture cases, that the 3D effects play an important role in fracture/fragmentation, and the recompression of spall is very sensitive to the occurrence conditions, shows great differences when considering 3D effects in real applications. Moreover, the present hybrid method can be easily extended to other grid-based techniques employed for fracture in materials.

3D effects↗

A novel machine learning based identification of potential adopter of rooftop solar photovoltaics

With the proliferation of rooftop solar photovoltaic installations, there is a need to proactively predict consumer potential for solar photovoltaic adoption, for improved electric utility planning and operation. Traditional analytical modeling approaches are limited to a few survey features and a larger part of the survey would remain untouched by the decision model. This article presents a novel, data-driven modeling approach that strategically prunes a large set of consumer profile features using a machine learning framework to train a model for predicting potential solar adoption. The approach utilizes the Gradient Boosting Decision Tree model through a Light Gradient Boosting framework that improves significantly over the poor prediction accuracy of the existing approaches. Model training using focal-loss based supervision is used to overcome the difficulty in identifying the potential adopters that is inherent in conventional data-driven models. In addition, to overcome possible data sparsity in a limited survey sample, a Generative Adversarial Network is presented to create synthetic user samples and its effectiveness on model performance is assessed. A Bayesian optimization approach is used to systematically arrive at the hyperparameters of the proposed model. Validation of the presented approach on a survey data collected by the National Rural Electric Cooperative Association in Virginia in 2018 demonstrates the excellent predictive capability of the machine learning based approach to modeling solar adoption reliably.

14 SOLAR ENERGY↗

A High-Throughput Method to Define Additive Manufacturing Process Parameters: Application to Haynes 282

This paper demonstrates how an analytical and experimental method can be used to rapidly define the 45 additive manufacturing settings for a new alloy where the process parameters were previously unknown. A nickel-based superalloy, Haynes 282, was chosen for the analysis. An experimental matrix of focused processing parameters was predicted with a dimensionless number and 100 samples were printed using the Selective Laser Melting technique. High-throughput measurements validated the predicted process conditions needed to achieve desired density and hardness. The whole process was completed in 16 hours. The new technique was confirmed with analytical processing maps adopted by the metal additive manufacturing community. With the predicted set of process parameters, microstructural characterizations and tensile testing were used to confirm the predictions. The resultant as-fabricated microstructures have refined length scales of both microsegregation and secondary phase distributions. As a result, the mechanical properties were comparable within the predicted processing window and exhibited high strength and high ductility.

Laser Material Processing↗

Transition Zones at the Changing Coastal Terrestrial‐Aquatic Interface

Coastal soils are a significant but highly uncertain component of global biogeochemical cycles. These systems experience spatial and temporal variability in biogeochemical processes, driven by marsh‐to‐upland gradients and hydrological fluctuations. These fluctuations make it difficult to understand and predict biogeochemical processes in these highly dynamic systems. We studied coastal soil biogeochemistry and its variability (a) at regional scales and (b) across transects from upland forest to marsh, in two contrasting regions—Lake Erie, a freshwater lacustrine system, and Chesapeake Bay, a saltwater estuarine system. Salinity‐related analytes were a key source of variability in soil biogeochemistry, not just in the saltwater system, but surprisingly, also in the freshwater system. We had hypothesized linear trends in biogeochemical parameters along the TAI—however, contrary to expectations, transition soils were not consistently intermediate between upland and marsh endmembers; the non‐monotonic trends of C, P, Fe along our transects suggest that these do not behave as expected and may be difficult to model and predict—thus these are key analytes to study in our regions. Rapidly changing soil factors across coastal gradients (e.g., Ca, K, CEC, and TS) may act as precursors to ecosystem shifts. Our comprehensive soil characterization represents a snapshot of a single timepoint of surface soils and provides essential data for mechanistic modeling of ecosystem dynamics across coastal transects.

Patel, Kaizad F. [Pacific Northwest National Labor↗

Machine learning assisted phase and size-controlled synthesis of iron oxide particles

Synthesis of iron oxides with specific phases and particle sizes is a crucial challenge in various fields, including materials science, energy storage, biomedical applications, environmental science, and earth science. However, despite significant advances in this area, much of the current palette of particle outcomes has been based on time-consuming trial-and-error exploration of synthesis conditions. The present study was designed to explore a very different approach to 1) predict the outcome of synthesis from specified reaction parameters based on using machine learning (ML) techniques, and 2) correlate sets of parameters to obtain products with desired outcomes by a newly designed recommendation algorithm. To achieve this, four ML algorithms were tested, namely random forest, logistic regression, support vector machine, and k-nearest neighbor. Among the models, random forest outperformed the others, attaining 96% and 81% accuracy when predicting the phase and size of iron oxide particles in the test dataset. Surprisingly, the permutation feature importance analysis revealed that volume, which may strongly relate to pressure, was one of the important features, along with precursor concentration, pH, temperature, and time, influencing the phase and size of iron oxide particles during synthesis. To verify the robustness of the random forest models, prediction and experimental results were compared based on 24 randomly generated methods in additive and non-additive systems not included in the datasets. The predictions of product phase and particle size from the models agreed well with the experimental results. Furthermore, a searching and ranking algorithm was developed to recommend potential synthesis parameters for obtaining iron oxide products with the desired phase and particle size from previous studies in the dataset. Furthermore, this study lays the foundation for a closed-loop approach in materials synthesis and preparation, beginning with suggesting potential reaction parameters from the dataset and predicting potential outcomes, followed by conducting experiments and analyses, and ultimately enriching the dataset.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Perspectives on Machine Learning-assisted Plasma Medicine: Towards Automated Plasma Treatment

Cold atmospheric plasmas (CAPs) have shown great promise for medical applications through their synergistic chemical, electrical, and thermal effects, which can induce therapeutic outcomes. However, safe and reproducible plasma treatment of complex biological surfaces poses a major hurdle to the widespread adoption of CAPs for medical applications. Predictive modeling of the mutual interactions between the plasma and biological surfaces and, thus, systematic approaches to quantify and predict plasma treatment outcomes remain largely elusive due to the lack of mechanistic understanding of plasma-surface interactions that can span across vastly different length-and time-scales. In addition, real-time sensing capabilities in biomedical CAP devices are often limited, which can be detrimental to plasma treatment due to the intrinsic plasma and surface variability during the treatment, as well as sensitivity to external perturbations. All of these challenges can make reproducible and effective plasma treatment of biological surfaces difficult to realize, which is further compounded by errors due to human operation of hand-held CAP devices. Machine learning and data-driven approaches can be particularly useful in addressing these challenges in three major ways: (i) data-driven modeling of hard-to-model plasma-surface interactions and plasma treatment outcomes; (ii) learning data analytics for plasma and surface diagnostics in real-time; and (iii) developing predictive controllers that enable reliable and effective CAP treatments. Furthermore, this paper discusses the promise of machine learning to accelerate plasma medicine research in these areas, toward machine learning-assisted and automated CAP treatment of complex biological surfaces.

60 APPLIED LIFE SCIENCES↗

GW-PINN: A deep learning algorithm for solving groundwater flow equations

Machine learning methods provide new perspective for more convenient and efficient prediction of groundwater flow. In this study, a deep learning method “GW-PINN” without labeled data for solving groundwater flow equations with wells was proposed. GW-PINN takes the physics inform neural network (PINN) as the backbone and uses either the hard or soft constraint in the loss function for training. A locally refined sampling strategy (LRS) is adopted to generate the consistent spatial sampling points for problems with strong hydraulic head change, and then combined with an appropriate temporal sampling scheme to obtain the final spatial-temporal sampling points. A snowball-style two-stage training strategy by dividing the temporal domain into two subdomains is designed to decrease the sampling points. Five cases were designed to test the training performance of GW-PINN under different sampling strategies and two constraints. The predicted results of GW-PINN were compared with MODFLOW and the analytical solution. The results demonstrate that GW-PINN possesses strong ability in capturing the hydraulic head change for both confined and un-confined aquifers. The hard constraint owns more robust learning ability than the soft constraint. The LRS strategy can generate more accurate results with much fewer sampling points than traditional sampling strategies, and the snowball-style two-stage training strategy is significantly efficient for problems with the drastic change of hydraulic head. Additionally, the application of GW-PINN as a surrogate model for parameterized groundwater flow equations is illustrated. This study provides an option tool for efficient groundwater flow simulation, especially for those with local refinements are needed.

54 ENVIRONMENTAL SCIENCES↗

Simultaneous x-ray and neutron 4D tomographic study of drying-driven hydro-mechanical behavior of cement-based materials at moderate temperatures

The drying of cement-based materials is intimately related to their durability, which has significant economic, social and environmental repercussions. The evolution of the saturation of the pore network and the associated drying shrinkage are in fact leading causes of cracking and of the ensuing penetration of aggressive chemicals. This process is highly heterogeneous, due to the thermo-hydric spatial gradients developing in the material from the exposed surfaces to its core and because of local effects, driven by the intrinsically heterogeneous micro-structure (e.g., by the distribution of pores and aggregates). It follows that macroscopic, sample-scale measurements cannot fully disclose the complexity of the underlying processes. In the last few decades, significant advances in full-field techniques have allowed an unprecedented insight into these local processes. For cement-based materials, x-ray and neutron tomography lend themselves as ideal, and highly complementary, tools for the study of their thermo-hydro-mechanical behavior. Notably, the high sensitivity to density variations of x-ray imaging gives access to the developments of fractures, in 4D (3D + time). On the other hand, neutron tomography allows the study of the evolution of the moisture field in 4D, thanks to its high hydrogen sensitivity. The combination of these two techniques provides a unique insight in thermo-hydro-mechanical couplings, e.g., the effect of cracks on the water content field. This contribution presents novel 5D datasets (3D tomographies along time, plus truly simultaneous x-ray and Neutron rapid acquisitions) in-operando of a cement paste and of a concrete sample heated at moderate temperatures (up to 140{sup ∘}C). The analysis of this 5D data-set (once aligned in time and across modalities) allows for example a quantification of the 4D moisture profiles which were found to predict an overall water loss at hydric equilibrium coherent with the corresponding analytical analysis. In the cement paste sample, the x-ray dataset captures the evolution of an extensive cracking network, opening and propagation toward the core of the sample. A novel analysis procedure is here proposed which allows the extraction of these fractures and the analysis of their interplay with local drying as captured through neutron imaging. This for example reveals the depth of penetration of drying in the vicinity of the fractures along time, which is essential for the assessment and calibration of hydro-mechanical coupled models.

36 MATERIALS SCIENCE↗

Data-driven studies of magnetic two-dimensional materials

We use a data-driven approach to study the magnetic and thermodynamic properties of van der Waals (vdW) layered materials. We investigate monolayers of the form A 2 B 2 X 6 , based on the known material Cr 2 Ge 2 Te 6 , using density functional theory (DFT) calculations and machine learning methods to determine their magnetic properties, such as magnetic order and magnetic moment. We also examine formation energies and use them as a proxy for chemical stability. We show that machine learning tools, combined with DFT calculations, can provide a computationally efficient means to predict properties of such two-dimensional (2D) magnetic materials. Our data analytics approach provides insights into the microscopic origins of magnetic ordering in these systems. For instance, we find that the X site strongly affects the magnetic coupling between neighboring A sites, which drives the magnetic ordering. Our approach opens new ways for rapid discovery of chemically stable vdW materials that exhibit magnetic behavior.

42 ENGINEERING↗

The effectiveness of D 2 pellet injection in reducing intra-ELM and inter-ELM tungsten divertor erosion rates in DIII-D during the Metal Rings Campaign

Abstract Edge localized modes (ELMs) in H-mode plasmas erode plasma-facing components (PFCs) and lead to impurities in the core, reducing confinement. This study analyzes D 2 pellet injection on the DIII-D fusion experiment used as an ELM mitigation technique applied during the 2016 tungsten Metal Rings Campaign to reduce W erosion during ELMs. The 400.9 nm photon wavelength line emission intensity of tungsten atoms (WI) filterscope channels and Langmuir probes were used to infer the gross erosion rate of tungsten-coated tiles installed in the divertor of DIII-D. D 2 mass injection rates ranging from 34 to 41 arbitrary units (A.U.) and no D 2 injection resulted in a similar total W erosion rate during ELMs (intra-ELM). On average, results show a 29% increase in the total gross W erosion rate with intermediate mass injection rates (∼13–23 A.U.) compared to the no pellets and the highest injection rate cases. On average, the fast D 2 mass injection rate cases had 15% less erosion in the inter-ELM phase than the case with no pellets. Generally, higher D 2 mass injection rates increased the ELM frequency, and the highest injection rates reduced the average erosion per ELM and fractional carbon impurities at the top of the pedestal by nearly 40% when compared to the no-pellet case. As expected, a higher D 2 pellet injection rate led to a higher plasma density and lower plasma temperature in the divertor. Additionally, an increasing divertor inter-ELM plasma electron density directly correlated to more frequent pellet injection and a decrease in both the average gross intra-ELM W erosion and the total gross intra-ELM W erosion rate. Simulations of intra-ELM erosion using the ‘free-streaming plus recycling model’ (FSRM) underestimate W erosion during pellet injection by about 30% on average. The discrepancies between the experimental measurements and the FSRM intra-ELM W erosion predictions are postulated to be due to C/W material mixing. A simple analytic mixed-material model is presented and results in better agreement with the experimental data. These results highlight the importance of incorporating the effects of a mixed-material layer in the analysis of PFC erosion.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Modeling Impedance Caused by Ohmic Losses in High Surface Area Carbons in Polymer Electrolyte Fuel Cells

An analytical model for a blocking porous electrode is derived and used to predict how ohmic resistance inside micropores that host catalyst nanoparticles affects impedance. This paper revisits a widely used approach for estimating ionic conductivities of catalyst layers in fuel cells. An interfacial term associated with resistance in micropores is derived and added to the classical expression for the impedance of a blocking porous electrode at low frequency. The revised model predicts a physically realistic rise in the real component of the impedance at low frequency when reasonable pore dimensions and conductivities are used as inputs.

08 HYDROGEN↗

nrelWattileExt (SkySpark Wattile Extension) [SWR-24-73]

The NREL Wattile extension, nrelWattileExt, provides an interface between SkySpark, an energy management and analytics software, and Wattile, an NREL-developed Python package for probabilistic prediction of building energy consumption. Wattile models predict discrete quantiles of the probability distribution of a target quantity (typically energy consumption) using the historical time series data from one or more predictors (typically weather data). Within SkySpark, predictions from Wattile models can be used for measurement & verification of building performance, detection of energy anomalies, and fault detection. Related to: https://github.com/NREL/Wattile

Frank, Stephen↗

HPC4Mfg with Sepion

A computational framework was developed for predictive determination of polymer membrane porosity based solely on proposed polymer chemistry employing a multi-scale theoretical approach. The resulting polymer structures matched measured density and porosity measurements and established a protocol for future predictions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗