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DOE OSTI2021

Microscopic and Macroscopic Characterization of Grain Boundary Energy and Strength in Silicon Carbide via Machine-Learning Techniques

Predicting the properties of grain boundaries poses a challenge because of the complex relationships between structural and chemical attributes both at the atomic and continuum scales. Grain boundary systems are typically characterized by parameters used to classify local atomic arrangements in order to extract features such as grain boundary energy or grain boundary strength. The present work utilizes a combination of high-throughput atomistic simulations, macroscopic and microscopic descriptors, and machine-learning techniques to characterize the energy and strength of silicon carbide grain boundaries. Additionally, a diverse data set of symmetric tilt and twist grain boundaries are described using macroscopic metrics such as misorientation, the alignment of critical low-index planes, and the Schmid factor, but also in terms of microscopic metrics, by quantifying the local atomic structure and chemistry at the interface. These descriptors are used to create random-forest regression models, allowing for their relative importance to the grain boundary energy and decohesion stress to be better understood. Results show that while the energetics of the grain boundary were best described using the microscopic descriptors, the ability of the macroscopic descriptors to reasonably predict grain boundaries with low energy suggests a link between the crystallographic orientation and the resultant atomic structure that forms at the grain boundary within this regime. For grain boundary strength, neither microscopic nor macroscopic descriptors were able to fully capture the response individually. However, when both descriptor sets were utilized, the decohesion stress of the grain boundary could be accurately predicted. These results highlight the importance of considering both macroscopic and microscopic factors when constructing constitutive models for grain boundary systems, which has significant implications for both understanding the fundamental mechanisms at work and the ability to bridge length scales.

36 MATERIALS SCIENCE↗

DOE OSTI2020

An Observational Comparison of Level of Neutral Buoyancy and Level of Maximum Detrainment in Tropical Deep Convective Clouds

Tropical deep convective clouds are important drivers of large-scale atmospheric circulation representing the main vertical transport pathway through the depth of the troposphere for heat, momentum, water, and chemical species. The strength and depth of this transport are impacted by the convective updraft size and intensity that are driven by buoyancy, dynamical forcing, and mixing of environmental air, i.e., entrainment. In this paper, we identify tropical deep convective systems with well-defined forward anvils using Atmospheric Radiation Measurement (ARM) ground-based profiling radars, at three ARM fixed-sites in the Tropical Western Pacific (TWP; i.e., Manus, Nauru, Darwin) and three ARM Mobile Facility deployments in Niamey, Niger; Gan Island, Maldives; and Manacapuru, Brazil. We use the difference between the level of neutral buoyancy (LNB) and the level of maximum detrainment (LMD) as a proxy for the effective bulk convective entrainment (εproxy). The LNB, the theoretical height that a parcel raised above the level of free convection would reach with no mixing, is calculated based on pre-convection radiosonde measurements using parcel theory. The LMD is the height of the maximum reflectivity observed in forward anvil clouds by profiling radars. Deep convective systems over the TWP show higher LNBs that extend to 16.3 km on average and larger εproxy (median LNB minus LMD up to 6.5 km) compared to their continental counterparts in the Amazon and West Africa. Oceanic conditions show larger convective available potential energy (CAPE) coupled with higher moisture at low levels which favors larger εproxy. In contrast, continental cases initiate and develop under high convective inhibition, steeper environmental lapse rate, and high wind shear conditions, which show smaller offset between LNB and LMD. Deep convective cases that promote significant cold pools at the surface experience less εproxy. Using a Random Forest regression algorithm, CAPE is associated with the highest feature importance score for predicting convective εproxy, followed by low-level relative humidity. For continental cases, the low-level wind shear also indicates higher importance.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Ensemble Estimation of Historical Evapotranspiration for the Conterminous U.S.

Abstract Evapotranspiration (ET) is the largest component of the water budget, accounting for the majority of the water available from precipitation. ET is challenging to quantify because of the uncertainties associated with the many ET equations currently in use, and because observations of ET are uncertain and sparse. In this study, we combine information provided by available ET data and equations to produce a new monthly data set for ET for the conterminous U.S. (CONUS). These maps are produced from 1895 to 2018 at an 800 m spatial scale, marking a finer resolution than currently available products over this time period. In our approach, the relative performance of a suite of ET equations is assessed using water balance, flux tower, and remotely sensed ET estimates. At the observation locations, we use error distributions to quantify relative weights for the equations and use these in a modified Bayesian model averaging weighted ensemble approach. The relative weights are spatially generalized using a random forest regression, which is applied to wall‐to‐wall explanatory variable maps to generate CONUS‐wide relative weight maps and ensemble estimates. We assess the performance of the ensemble using a reserved subset of the observations and compare this performance against other national‐scale map products for historical to modern ET. The ensemble ET maps are shown to provide an improved accuracy over the alternative comparison products. These ET maps could be useful for a variety of hydrologic modeling and assessment applications that benefit from a long record, such as the study of periods of water scarcity through time.

Environmental Sciences & Ecology↗

DOE OSTI2024

Strontium isoscape of sub-Saharan Africa allows tracing origins of victims of the transatlantic slave trade

Abstract Strontium isotope ( 87 Sr/ 86 Sr) analysis with reference to strontium isotope landscapes (Sr isoscapes) allows reconstructing mobility and migration in archaeology, ecology, and forensics. However, despite the vast potential of research involving 87 Sr/ 86 Sr analysis particularly in Africa, Sr isoscapes remain unavailable for the largest parts of the continent. Here, we measure the 87 Sr/ 86 Sr ratios in 778 environmental samples from 24 African countries and combine this data with published data to model a bioavailable Sr isoscape for sub-Saharan Africa using random forest regression. We demonstrate the efficacy of this Sr isoscape, in combination with other lines of evidence, to trace the African roots of individuals from historic slavery contexts, particularly those with highly radiogenic 87 Sr/ 86 Sr ratios uncommon in the African Diaspora. Our study provides an extensive African 87 Sr/ 86 Sr dataset which includes scientifically marginalized regions of Africa, with significant implications for the archaeology of the transatlantic slave trade, wildlife ecology, conservation, and forensics.

Science & Technology - Other Topics↗

DOE OSTI2024

A mapped dataset of surface ocean acidification indicators in large marine ecosystems of the United States

Mapped monthly data products of surface ocean acidification indicators from 1998 to 2022 on a 0.25° by 0.25° spatial grid have been developed for eleven U.S. large marine ecosystems (LMEs). The data products were constructed using observations from the Surface Ocean CO 2 Atlas, co-located surface ocean properties, and two types of machine learning algorithms: Gaussian mixture models to organize LMEs into clusters of similar environmental variability and random forest regressions (RFRs) that were trained and applied within each cluster to spatiotemporally interpolate the observational data. The data products, called RFR-LMEs, have been averaged into regional timeseries to summarize the status of ocean acidification in U.S. coastal waters, showing a domain-wide carbon dioxide partial pressure increase of 1.4 ± 0.4 μatm yr -1 and pH decrease of 0.0014 ± 0.0004 yr -1 . RFR-LMEs have been evaluated via comparisons to discrete shipboard data, fixed timeseries, and other mapped surface ocean carbon chemistry data products. Regionally averaged timeseries of RFR-LME indicators are provided online through the NOAA National Marine Ecosystem Status web portal.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Predictive machine learning approaches for the microstructural behavior of multiphase zirconium alloys

Abstract Zirconium alloys are widely used in harsh environments characterized by high temperatures, corrosivity, and radiation exposure. These alloys, which have a hexagonal closed packed (h.c.p.) structure thermo-mechanically degrade, when exposed to severe operating environments due to hydride formation. These hydrides have a different crystalline structure, than the matrix, which results in a multiphase alloy. To accurately model these materials at the relevant physical scale, it is necessary to fully characterize them based on a microstructural fingerprint, which is defined here as a combination of features that include hydride geometry, parent and hydride texture and crystalline structure of these multiphase alloys. Hence, this investigation will develop a reduced order modeling approach, where this microstructural fingerprint is used to predict critical fracture stress levels that are physically consistent with microstructural deformation and fracture modes. Machine Learning (ML) methodologies based on Gaussian Process Regression, random forests, and multilayer perceptrons (MLP) were used to predict material fracture critical stress states. MLPs, or neural networks, had the highest accuracy on held-out test sets across three predetermined strain levels of interest. Hydride orientation, grain orientation or texture, and hydride volume fraction had the greatest effect on critical fracture stress levels and had partial dependencies that were highly significant, and in comparison hydride length and hydride spacing have less effects on fracture stresses. Furthermore, these models were also used accurately predicted material response to nominal applied strains as a function of the microstructural fingerprint.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Computational multiphysics modeling of radioactive aerosol deposition in diverse human respiratory tract geometries

The evaluation of aerosol exposure relies on generic mathematical models that assume uniform particle deposition profiles over the human respiratory tract and do not account for subject-specific characteristics. Here we introduce a hybrid-automated computational workflow that generates personalized particle deposition profiles in 3D reconstructed human airways from computed tomography scans using Computational Fluid and Particle Dynamics simulations. This is the first large-scale study to consider realistic airways variability, where 380 lower and 40 upper human respiratory tract 3D geometries are reconstructed and parameterized. The data is clustered into nine groups using random forest regression. Computational fluid and particle dynamics simulations are conducted on these representative geometries using a realistic heavy-breathing respiratory cycle and radioactive iodine-131 as a source term. Monte Carlo radiation transport simulations are performed to obtain detailed energy deposition maps. Our findings emphasize the importance of personalized studies, as minor respiratory tract variations notably influence deposition patterns rather than global parameters of the lower airways, observing more than 30% variance in the mass deposition fraction.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2022

Simultaneous quantification of uranium( VI ), samarium, nitric acid, and temperature with combined ensemble learning, laser fluorescence, and Raman scattering for real-time monitoring

In this work, laser-induced fluorescence spectroscopy (LIFS), Raman spectroscopy, and a stacked regression ensemble was developed for near real-time quantification of uranium(VI) (1–100 μg mL –1 ), samarium (0–200 μg mL –1 ) and nitric acid (0.1–4 M) with varying temperature (20 °C–45 °C). LIFS applications range from fundamental lab-scale studies to real-time process monitoring at industrial levels, such as nuclear reprocessing applications, provided the phenomena affecting the fluorescence spectrum are accounted for (e.g., absorption, quenching, complexation). Multiple chemometric models were examined and compared to a more traditional multivariate regression approach called partial least squares (PLS). Results obtained on synthetic samples selected using D-optimal experimental design indicated that a stacked regression method, which included ridge regression, random forest, PLS, and an eXtreme gradient boost algorithm, successfully measured uranium(VI) concentrations directly in nitric acid without measuring luminescence lifetimes or standard addition. The top model resulted in percent root-mean-square error of prediction values of 5.2, 1.9, 3.0, and 2.3% for U(VI), Sm 3+ , HNO 3 , and temperature, respectively. The approach may be useful for quantifying fluorescent fission products (e.g., Sm 3+ ) to provide information on burnup of irradiated nuclear fuel. This novel framework reinforces the applicability of LIFS for real-time applications in nuclear fuel cycle applications.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

DOE OSTI2022

Machine learning for design principles for single atom catalysts towards electrochemical reactions

Machine learning (ML) integrated density functional theory (DFT) calculations have recently been used to accelerate the design and discovery of heterogeneous catalysts such as single atom catalysts (SACs) through the establishment of deep structure–activity relationships. Here, this review provides recent progress in the ML-aided rational design of heterogeneous catalysts with the focus on SACs in terms of structure–activity relationships, feature importance analysis, high-throughput screening, stability, and metal–support interactions for electrochemistry. Support vector machine (SVM), random forest regression (RFR), and deep neural networks (DNN) along with atomic properties are mainly used for the design of SACs. The ML results have shown that the number of electrons in the d orbital, oxide formation enthalpy, ionization energy, Bader charge, d-band center, and enthalpy of vaporization are mainly the most important parameters for the defining of the structure–activity relationships for electrochemistry. However, the black-box nature of ML techniques occasionally makes a physical interpretation of descriptors, such as the Bader charge, d-band center, and enthalpy of vaporization, non-trivial. At the current stage, ML application is limited by the lack of a large and high-quality database. Future prospects for the development of a large database and a generalized ML algorithm for SAC design are discussed to give insights for further studies in this field.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Machine learning substitutional defect formation energies in ABO 3 perovskites

Perovskite oxides are a promising material platform for use in a wide range of technological applications including electronics, sensors, fuel cells, and catalysis. This is owing to the extraordinary tunability of their physical and chemical properties via defect engineering. The feasibility and the stability of a defect, such as a substitutional dopant, in the host lattice is usually obtained via experiments and/or through detailed quantum mechanical calculations. Both of these conventional routes are expensive and time consuming. An alternative is a data-driven machine learning (ML)-based approach. In this work, we have applied ML techniques to identify the factors that influence defect formation energy, which is an important measure of the stability of the defects, in perovskite oxides. Using 13 elemental properties as features and random forest regression, we demonstrate a systematic approach to down-selecting from the larger set of features to those that are important, establishing a framework for accurate predictions of the defect formation energy. We quantitatively show that the most important factors that control the dopant stability are the dopant ionic size, heat of formation, effective tolerance factor, and oxidation state. Our work reveals previously unknown correlations, chemical trends, and the interplay between stability and underlying chemistries. Hence, these results showcase the efficacy of ML tools in identifying and quantifying different feature-dependencies and provide a promising route toward dopant selection in the perovskites. Herein, we have developed a framework that itself is general and can be potentially applied to other material classes.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Identification of novel organic polar materials: A machine learning study with importance sampling

Recent advances in the synthesis of polar molecular materials have produced practical alternatives to ferroelectric ceramics, opening up exciting new avenues for their incorporation into modern electronic devices. However, in order to realize the full potential of polar polymer and molecular crystals for modern technological applications, it is paramount to assemble and evaluate all the available data for such compounds, identifying descriptors that could be associated with an emergence of ferroelectricity. In this paper, we utilized data-driven approaches to judiciously shortlist candidate materials from a wide chemical space that could possess ferroelectric functionalities. A machine learning study with importance sampling was employed to address the challenge of having a limited amount of available data on already-known organic ferroelectrics. Sets of molecular- and crystal-level descriptors were combined with a Random Forest Regression algorithm in order to predict the spontaneous polarization of the shortlisted compounds. First-principles simulations were performed to further validate the predictions obtained from the machine learning model.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Data-driven electrolyte design for lithium metal anodes

Improving Coulombic efficiency (CE) is key to the adoption of high energy density lithium metal batteries. Liquid electrolyte engineering has emerged as a promising strategy for improving the CE of lithium metal batteries, but its complexity renders the performance prediction and design of electrolytes challenging. Here, we develop machine learning (ML) models that assist and accelerate the design of high-performance electrolytes. Using the elemental composition of electrolytes as the features of our models, we apply linear regression, random forest, and bagging models to identify the critical features for predicting CE. Our models reveal that a reduction in the solvent oxygen content is critical for superior CE. We use the ML models to design electrolyte formulations with fluorine-free solvents that achieve a high CE of 99.70%. This work highlights the promise of data-driven approaches that can accelerate the design of high-performance electrolytes for lithium metal batteries.

25 ENERGY STORAGE↗

DOE OSTI2021

The ALMaQUEST survey IX: the nature of the resolved star forming main sequence

ABSTRACT We investigate the nature of the scaling relations between the surface density of star formation rate (ΣSFR), stellar mass (Σ*), and molecular gas mass ($\Sigma _{\rm H_2}$), aiming at distinguishing between the relations that are primary, i.e. more fundamental, and those which are instead an indirect by-product of the other relations. We use the ALMA-MaNGA QUEnching and STar formation survey and analyse the data by using both partial correlations and random forest regression techniques. We unambiguously find that the strongest intrinsic correlation is between ΣSFR and $\Sigma _{\rm H_2}$ (i.e. the resolved Schmidt–Kennicutt relation), followed by the correlation between $\Sigma _{\rm H_2}$ and Σ* (resolved molecular gas main sequence, rMGMS). Once these two correlations are taken into account, we find that there is no evidence for any intrinsic correlation between ΣSFR and Σ*, implying that star formation rate (SFR) is entirely driven by the amount of molecular gas, while its dependence on stellar mass (i.e. the resolved star forming main sequence, rSFMS) simply emerges as a consequence of the relationship between molecular gas and stellar mass.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

The metallicity’s fundamental dependence on both local and global galactic quantities

ABSTRACT We study the scaling relations between gas-phase metallicity, stellar mass surface density (Σ*), star formation rate surface density (ΣSFR), and molecular gas surface density ($\Sigma _{{\rm H}_2}$) in local star-forming galaxies on scales of a kpc. We employ optical integral field spectroscopy from the Mapping Nearby Galaxies at Apache Point Observatory (MaNGA) survey, and ALMA data for a subset of MaNGA galaxies. We use partial correlation coefficients and Random Forest regression to determine the relative importance of local and global galactic properties in setting the gas-phase metallicity. We find that the local metallicity depends primarily on Σ* (the resolved mass–metallicity relation, rMZR), and has a secondary anticorrelation with ΣSFR (i.e. a spatially resolved version of the ‘Fundamental Metallicity Relation’, rFMR). We find that $\Sigma _{{\rm H}_2}$ is less important than ΣSFR in determining the local metallicity. This result indicates that gas accretion, resulting in local metallicity dilution and local boosting of star formation, is unlikely to be the primary origin of the rFMR. The local metallicity depends also on the global properties of galaxies. We find a strong dependence on the total stellar mass (M*) and a weaker (inverse) dependence on the total SFR. The global metallicity scaling relations, therefore, do not simply stem out of their resolved counterparts; global properties and processes, such as the global gravitational potential well, galaxy-scale winds and global redistribution/mixing of metals, likely contribute to the local metallicity, in addition to local production and retention.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Six Machine-Learning Methods for Predicting Hospital-Stay Duration for Patients with Sepsis: A Comparative Study

Sepsis is a life-threatening medical condition that, if not treated promptly, can result in tissue damage, organ failure, and death. According to the Centers for Disease Control, about 270,000 individuals die of sepsis in the US each year. Further, sepsis expenditures accounted for 13% of total US hospital costs in 2013, totaling more than $24 billion. Our project objectives were to determine if Machine Learning algorithms could reliably predict hospital stay duration for patients with sepsis. The data set we used has been de-identified and is freely available through the BupaR package. The data includes 1050 cases, 15214 events, and 16 types of actions related to sepsis patient care. First, we used process mining to determine how long each patient was in the hospital. Using BupaR’s functions, we created several process model graphs. These process models depict the movement of patients at a hospital and provide duration data for each patent case. Second, we identified outlier data and created two dataset versions: one with and one without outliers. We then applied the following analysis methods: Linear Regression, Random Forest, K-Nearest Neighbors, Neural Networks, XGBoost, and lightGBM. We compared the model validations for the six machine learning models using the same data-splitting method. We found that the XGBoost model had the best prediction accuracy of 73.9 percent for cases with outliers, and 79 percent for cases without outliers. We also found that the lightGBM model had the lowest mean absolute error between prediction and actual duration in days with 3.66 days for the case with outliers, and 2.4 days for the case without outliers. These two models outperformed the other four models. This work will be enhanced in the future by exploring new prediction algorithms and comparing them with the results of this study.

Chen, Lingtao↗

DOE OSTI2024

Plastics Environmental Risk Calculator

SF-24-074 The Plastics Environmental Risk Calculator (PERC) was developed in Microsoft Excel and estimates the environmental distribution and lifetime of new biobased and conventional plastics from commonly measured properties of the plastics. A Random Forest regression model embedded in the calculator calculates plastic degradation rates and lifetimes as a proxy for environmental risk. Model default assumptions may be overwritten by the user.

Beckman, Kevin [Argonne National Laboratory (ANL),↗

DOE OSTI2026

Calibration and Rapid-Adoption Forecasting Techniques

CRAFT (Calibration and Rapid-Adoption Forecasting Techniques) CRAFT is a Python-based project for processing, analyzing, and modeling atmospheric or environmental data. It uses machine learning techniques, specifically Random Forest Regression, to create emulators for various environmental variables such as gross primary production and soil water content. It then uses these emulators to robustly test the parameter space of mechanistic models to provide posterior estimations of the free parameters.

Robins, Zachary↗

DOE OSTI2024

Remote Sensing and GIS data at 1km-grid over Chesapeake Bay used in “He et al. 2024, Effects of spatial variability in vegetation phenology, climate, landcover, biodiversity, topography, and soil property on soil respiration across a coastal ecosystem”

The package contains the data layers used in “He et al. 2024, Effects of spatial variability in vegetation phenology, climate, landcover, biodiversity, topography, and soil property on soil respiration across a coastal ecosystem”. The study aims to use multi-source remote sensing and GIS datasets to investigate the spatial heterogeneity and identify spatial zones with similar environmental characteristics and understand the primary driving factors affecting soil respiration within sub-ecosystems of the coastal ecosystem. We employed unsupervised hierarchical clustering analysis to identify spatial regions with distinct environmental characteristics, then determined the main driving factors using Random Forest regression and SHapley Additive exPlanations (SHAP). Spatial data layers include soil respiration, kernel Normalized Difference Vegetation Index (kNDVI) computed from Harmonized Landsat 8 and Sentinel-2 time series, climate variables from the Daymet dataset, land cover, biodiversity, topographical metrics, soil property, and tidal elevation.

54 ENVIRONMENTAL SCIENCES↗