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At least 199 records · Page 11

Parallel Dislocation Simulator

ParaDiS, or Parallel Dislocation Simulator, is a simulation tool that performs direct numerical simulation of dislocation ensembles, the carriers of plasticity, to predict the strength in crystalline materials from the fundamental physics of defect motion, evolution, and interaction. The code has been successfully deployed on high performance computing architectures and used to study the origins of strength and strain hardening for cubic crystals, the strength of micro-pillars, and irradiated materials at LLNL. The ParaDiS code has been successfully deployed on more than one hundred thousand CPU's with over ten million active degrees of freedom.

Bulatov, Vasily↗

Assessment of ESM Readiness Level for Exascale HPC

Advancement of Earth System Models (ESMs) is becoming increasingly challenging due to a confluence of factors including increasing model complexity – to more fully represent the earth system, increasing spatial resolution - to achieve higher accuracy by resolving fine-scale dynamical to physical, biological, and chemical processes and their interaction, increasing ensemble size - to more accurately represent predictive uncertainty, and increased computing requirements – to enable more accurate and timely weather predictions and climate projections for societal benefit. The belief by many that computing will take care of itself is no longer valid given the disruptive changes in HPC that are driving up the cost of computing, increasing the difficulty of using emerging HPC effectively, and exposing limits in parallelism, portability and scalability of the ESM applications themselves.

54 ENVIRONMENTAL SCIENCES↗

Mass Transport Limitations and Kinetic Consequences of Corn Stover Deacetylation

Alkaline pretreatment of herbaceous feedstocks such as corn stover prior to mechanical refining and enzymatic saccharification improves downstream sugar yields by removing acetyl moieties from hemicellulose. However, the relationship between transport phenomena and deacetylation kinetics is virtually unknown for such feedstocks and this pretreatment process. Here, we report the development of an experimentally validated reaction–diffusion model for the deacetylation of corn stover. A tissue-specific transport model is used to estimate transport-independent kinetic rate constants for the reactive extraction of acetate, hemicellulose and lignin from corn stover under representative alkaline conditions (5–7 g L -1 NaOH, 10 wt% solids loadings) and at low to mild temperatures (4–70°C) selected to attenuate individual component extraction rates under differential kinetic regimes. The underlying transport model is based on microstructural characteristics of corn stover derived from statistically meaningful geometric particle and pore measurements. These physical descriptors are incorporated into distinct particle models of the three major anatomical fractions (cobs, husks and stalks) alongside an unsorted, aggregate corn stover particle, capturing average Feret lengths of 917–1239 μm and length-to-width aspect ratios of 1.8–2.9 for this highly heterogeneous feedstock. Individual reaction–diffusion models and their resulting particle model ensembles are used to validate and predict anatomically-specific and bulk feedstock performance under kinetic-controlled vs. diffusion-controlled regimes. In general, deacetylation kinetics and mass transfer processes are predicted to compete on similar time and length scales, emphasizing the significance of intraparticle transport phenomena. Critically, we predict that typical corn stover particles as small as ~2.3 mm in length are entirely diffusion-limited for acetate extraction, with experimental effectiveness factors calculated to be 0.50 for such processes. Debilitatingly low effectiveness factors of 0.021–0.054 are uncovered for cobs—implying that intraparticle mass transfer resistances may impair observable kinetic measurements of this anatomical fraction by up to 98%. These first-reported quantitative maps of reaction vs. diffusion control link fundamental insights into corn stover anatomy, biopolymer composition, practical size reduction thresholds and their kinetic consequences. These results offer a guidepost for industrial deacetylation reactor design, scale-up and feedstock selection, further establishing deacetylation as a viable biorefinery pretreatment for the conversion of lignocellulosics into value-added fuels and chemicals.

09 BIOMASS FUELS↗

Convection-Permitting Ensembles of an Isolated Mountain Thunderstorm during RELAMPAGO/CACTI

Abstract The north–south-oriented Sierras de Córdoba (SDC) ridge in central Argentina is noted for initiating thunderstorms that may grow into intense mesoscale convective systems (MCSs). It also initiates more isolated, shorter-lived cells under weaker synoptic forcing. These cells are less impactful than MCSs but may be difficult to predict in convective-scale numerical weather prediction (NWP) due to their strong sensitivities to subgrid and partially resolved processes. To study the mechanisms and predictability of such cells, convection-permitting ensemble simulations were conducted of an isolated, diurnally forced SDC thunderstorm during Cloud, Aerosol, and Complex Terrain Interactions (CACTI)/Remote Sensing of Electrification, Lightning, and Mesoscale/Microscale Processes with Adaptive Ground Observations (RELAMPAGO). The rich observational data facilitated detailed ensemble verification, where dry biases in the surface energy balance and soil moisture were identified. These biases promoted rapid removal of convective inhibition and an early onset of precipitating cells over the SDC that were shallower and weaker than the observed cell. Correction, and then overcorrection, of the soil moisture bias in two successive ensembles was required to rectify the surface energy balance and improve the representation of the SDC cell. Nevertheless, substantial ensemble variability in convective precipitation was found, with some members producing more widespread convection than observed and others producing no deep convection at all. This variability was largely explained by a combination of thermodynamic and dynamic mechanisms, dominated by a positive sensitivity of convective precipitation to preconvective moist instability over the ridge. Secondary sensitivities were found to low-level upward mass flux and midlevel cross-barrier winds, the latter of which caused gravity waves with elevated downdrafts that tended to suppress incipient clouds.

Lopez, Andres [Department of Atmospheric and Ocean↗

Dynamic Data-Driven Multiscale Modeling for Predicting Microstructure and Mechanical Properties of 316L Stainless Steel

We have developed a long short-term memory stacked ensemble (LSTM-SE) surrogate modeling approach that can provide rapid predictions of microstructural evolution and the resultant mechanical properties of American Iron and Steel Institute (AISI) 316L series stainless steel (316LSS) fuel cladding under conditions of varying temperature and radiation dose rate. To acquire training data, we developed and implemented a kinetic Monte Carlo (KMC) model to simulate precipitation kinetics of M 23 C 6 , γ', and G phases within SS316L cladding. Experimentally reported precipitation kinetics of SS316L in literature were linked to the kinetic parameters of the simulated precipitation in our KMC model. The model was then used to simulate microstructure evolution under synthetically generated treatments of varying temperature and radiation dose rate, for periods of up to 3000 hours. Changes in volume fraction, number density, and particle size of precipitates were recorded, and particle area fractions were correlated using statistical methods to develop the surrogate model. Simultaneously, the mechanical properties of the simulated microstructures were evaluated using microstructure-based finite element method (FEM) analysis to determine the elastic modulus, yield stress, ultimate tensile strength, and elongation to failure of the aged microstructures. Using this approach, our surrogate model can predict precipitation behavior within 0.25% volume fraction and mechanical properties within 6% relative error from the values predicted by the KMC and FEM models using 50 training simulations as input. The trained recurrent neural network-based model can return estimations of precipitation kinetics and mechanical properties ~1000 times faster than the physics-based codes. This work demonstrates, as a proof of concept, that reactor material service lifetimes under variable service conditions can be predicted for a statistics-based model from a practicably obtainable dataset.

36 MATERIALS SCIENCE↗

ChemPix: automated recognition of hand-drawn hydrocarbon structures using deep learning

Inputting molecules into chemistry software, such as quantum chemistry packages, currently requires domain expertise, expensive software and/or cumbersome procedures. Leveraging recent breakthroughs in machine learning, we develop ChemPix: an offline, hand-drawn hydrocarbon structure recognition tool designed to remove these barriers. A neural image captioning approach consisting of a convolutional neural network (CNN) encoder and a long short-term memory (LSTM) decoder learned a mapping from photographs of hand-drawn hydrocarbon structures to machine-readable SMILES representations. We generated a large auxiliary training dataset, based on RDKit molecular images, by combining image augmentation, image degradation and background addition. Additionally, a small dataset of ~600 hand-drawn hydrocarbon chemical structures was crowd-sourced using a phone web application. These datasets were used to train the image-to-SMILES neural network with the goal of maximizing the hand-drawn hydrocarbon recognition accuracy. By forming a committee of the trained neural networks where each network casts one vote for the predicted molecule, we achieved a nearly 10 percentage point improvement of the molecule recognition accuracy and were able to assign a confidence value for the prediction based on the number of agreeing votes. The ensemble model achieved an accuracy of 76% on hand-drawn hydrocarbons, increasing to 86% if the top 3 predictions were considered.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Probabilistic Forecast of All-Sky Solar Radiation Using Enhanced WRF-Solar: Preprint

This study presents enhancements of the Weather Research and Forecasting model with solar extensions (WRF-Solar) to provide probabilistic forecasts of solar radiation. Our approach builds ensemble WRF-Solar runs by introducing stochastic perturbations of variables that produce the largest uncertainties in predicting surface irradiance and clouds. The key variables are identified using tangent linear sensitivity analysis of six physics packages responsible for all-sky irradiance variability. An optimal strategy to stochastically perturb the selected variables is developed and applied to WRF-Solar to generate ensemble members for day-ahead solar prediction. The National Solar Radiation Database (NSRDB) is used to validate the ensemble forecast at arbitrary locations on the model grid. Preliminary results indicate that the proposed technique can potentially produce WRF-Solar ensembles providing reliable information of solar prediction uncertainty. This study describes the implemented methodology and initial results as well as future research to improve ensemble-based probabilistic forecasts with WRF-Solar.

all-sky↗

A principle of maximum ignorance for semiclassical gravity

The principle of maximum ignorance posits that the coarse-grained description of a system is maximally agnostic about its underlying microscopic structure. We briefly review this principle for random matrix theory and for the eigenstate thermalization hypothesis. We then apply this principle in holography to construct ensembles of random mixed states. This leads to an ensemble of microstates which models our microscopic ignorance, and which on average reproduces the effective semiclassical physics of a given bulk state. We call this ensemble the state-averaging ansatz. The output of our model is a prediction for semiclassical contributions to variances and higher statistical moments over the ensemble of microstates. The statistical moments provide coarse-grained — yet gravitationally non-perturbative — information about the microstructure of the individual states of the ensemble. We show that these contributions exactly match the on-shell action of known wormhole configurations of the gravitational path integral. These results strengthen the view that wormholes simply parametrize the ignorance of the microstructure of a fundamental state, given a fixed semiclassical bulk description.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Continuous integration data-driven platform of industrial-scale subsurface storage for real-time analytics

This project helped address the growing need for efficient and scalable models to support geological carbon and energy storage, which are crucial for achieving net-zero emissions. Traditionally accurate high-fidelity numerical models have been used to simulate relevant storage processes under a handful of processes, however such models are computationally demanding, making uncertainty quantification impractical. Consequently, we first developed a machine learning framework, based on Graph Neural Operators (GNOs), to improving the accuracy of model predictions for a fixed computational budget. We then developed an Ensemble of Improved Neural Operators (ENO), which uses bagging and Monte Carlo dropout techniques, to further improve prediction accuracy. Lastly, we developed the way to explain progressive transfer learning methods to reduce the amount of training data and computational cost of training (i.e., reduce trainable parameters) when using our models for multiple storage sites. Our numerical investigation, which used real-world case studies, demonstrated that our framework can significantly improve the safety and efficiency of geological storage operations, with potential applications in other domains such as geothermal reservoirs and climate modeling.

54 ENVIRONMENTAL SCIENCES↗

Predicting Thermal Performance of an Enhanced Geothermal System From Tracer Tests in a Data Assimilation Framework

Abstract Predicting the thermal performance of an enhanced geothermal system (EGS) requires a comprehensive characterization of the underlying fracture flow patterns from practically available data such as tracer data. However, due to the inherent complexities of subsurface fractures and the generally insufficient geological/geophysical data, interpreting tracer data for fracture flow characterization and thermal prediction remains a challenging task. The present study aims to tackle the challenge by leveraging a data assimilation method to maximize the utilization of information inherently contained in tracer data, and meanwhile maintain the flexibility to handle various uncertainties. A tracer data interpretation framework was proposed with the following three components integrated: (a) We use principal component analysis (PCA) to reduce the dimensionality of model parameter space. (b) We use ES‐MDA (ensemble smoother with multiple data assimilation) to invert for fracture aperture/flow fields and obtain posterior model ensembles for uncertainty quantification. Various data types are assimilated jointly to improve the predictive ability of the posterior ensemble. (c) The inverted fracture aperture fields are then incorporated into reservoir models to predict thermal performance. We developed a field‐scale EGS model to verify the ability of the framework to characterize highly heterogeneous fracture aperture/flow fields and predicting thermal performance. We also applied the framework to a mesoscale field experiment to demonstrate its potential application in real‐world geothermal reservoirs. The results indicate that the proposed framework can effectively retrieve fracture flow information from tracer data for thermal prediction and uncertainty quantification, and thus provide informative guidance for EGS optimization and risk management.

15 GEOTHERMAL ENERGY↗

Multi-modelling predictions show high uncertainty of required carbon input changes to reach a 4‰ target

Soils store vast amounts of carbon (C) on land, and increasing soil organic carbon (SOC) stocks in already managed soils such as croplands may be one way to remove C from the atmosphere, thereby limiting subsequent warming. The main objective of this study was to estimate the amount of additional C input needed to annually increase SOC stocks by 4‰ at 16 long-term agricultural experiments in Europe, including exogenous organic matter (EOM) additions. We used an ensemble of six SOC models and ran them under two configurations: (1) with default parametrization and (2) with parameters calibrated site-by-site to fit the evolution of SOC stocks in the control treatments (without EOM). We compared model simulations and analysed the factors generating variability across models. The calibrated ensemble was able to reproduce the SOC stock evolution in the unfertilised control treatments. We found that, on average, the experimental sites needed an additional 1.5 ± 1.2 Mg C ha -1 year -1 to increase SOC stocks by 4‰ per year over 30 years, compared to the C input in the control treatments (multi-model median ± median standard deviation across sites). That is, a 119% increase compared to the control. While mean annual temperature, initial SOC stocks and initial C input had a significant effect on the variability of the predicted C input in the default configuration (i.e., the relative standard deviation of the predicted C input from the mean), only water-related variables (i.e., mean annual precipitation and potential evapotranspiration) explained the divergence between models when calibrated. Here, our work highlights the challenge of increasing SOC stocks in agriculture and accentuates the need to increasingly lean on multi-model ensembles when predicting SOC stock trends and related processes. To increase the reliability of SOC models under future climate change, we suggest model developers to better constrain the effect of water-related variables on SOC decomposition.

4 per 1000 initiative↗

Predicting Oxygen Off-Stoichiometry and Hydrogen Incorporation in Complex Perovskite Oxides

Chemically and structurally complex solid compounds, including those with significant off-stoichiometry, are rapidly extending new material functionality across a variety of applications. Accelerated development of these compounds requires accurate predictions of material defect properties including effective defect formation energies and equilibrium defect concentrations. Traditional first-principles approaches typically examine dilute defect concentrations and relatively ordered atomic structures to identify the lowest energy defect sites. These approaches are rarely suitable for describing the disorder present in these systems and its influence on defect formation, which can lead to unphysically large predictions for defect concentrations. Here, we demonstrate a new method to accurately predict the temperature and pressure dependence of oxygen vacancy concentrations and proton interstitial concentrations in complex oxides. This method extends standard dilute defect calculations to incorporate atomic and magnetic disorder, employs the ensemble descriptions of defect sites resulting in improved predictions of defect formation energies, and accounts for effects beyond the dilute defect limit. To demonstrate our method, we show that the predicted defect concentrations in perovskites used as ceramic fuel cell cathodes, including Ba0.5Sr0.5Fe0.8Zn0.2O3-d, Ba0.5Sr0.5Co0.8Fe0.2O3-d, and BaCo1-x-y-zFexZryYzO3-d, are in good agreement with experimental values, thereby opening the door for predictive design of complex oxides by these applications.

DFT↗

Dynamic data-driven multiscale modeling for predicting the degradation of a 316L stainless steel nuclear cladding material

Here, we have developed a long short-term memory stacked ensemble (LSTM-SE) surrogate modeling approach that can provide rapid predictions of microstructural evolution and the resultant mechanical properties of American Iron and Steel Institute (AISI) 316L series stainless steel (316LSS) fuel cladding under conditions of varying temperature and radiation dose rate. To acquire training data, we developed and implemented a kinetic Monte Carlo (KMC) model to simulate precipitation kinetics of M 23 C 6 , γ', and G phases within SS316L cladding. Experimentally reported precipitation kinetics of SS316L in literature were linked to the kinetic parameters of the simulated precipitation in our KMC model. The model was then used to simulate microstructure evolution under synthetically generated treatments of varying temperature and radiation dose rate, for periods of up to 3000 hours. Changes in volume fraction, number density, and particle size of precipitates were recorded, and particle area fractions were correlated using statistical methods to develop the surrogate model. Simultaneously, the mechanical properties of the simulated microstructures were evaluated using microstructure-based finite element method (FEM) analysis to determine the elastic modulus, yield stress, ultimate tensile strength, and elongation to failure of the aged microstructures. Using this approach, our surrogate model can predict precipitation behavior within 0.25% volume fraction and mechanical properties within 6% relative error from the values predicted by the KMC and FEM models using 50 training simulations as input. The trained recurrent neural network-based model can return estimations of precipitation kinetics and mechanical properties ~1000 times faster than the physics-based codes. This work demonstrates, as a proof of concept, that reactor material service lifetimes under variable service conditions can be predicted for a statistics-based model from a practicably obtainable dataset.

36 MATERIALS SCIENCE↗

Probing strangeness canonical ensemble with K - , Φ(1020) and Ξ - production in Au+Au collisions at $\sqrt{^S{NN}}$ = 3 GeV

We report on the first multi-differential measurement of φ meson and Ξ - hyperon production as well as the φ/K - and φ/Ξ - ratio in Au+Au collisions at $\sqrt{^S{NN}}$ = 3 GeV with the STAR experiment under its fixed target configuration at RHIC. φ mesons and Ξ - hyperons are measured through their hadronic decay channels, φ → K+K - and Ξ - → Λπ - . The transverse kinetic energy spectra of K - , φ and Ξ - are presented in different centrality and rapidity intervals. The total production yields and the ratios within a 4π coverage are calculated and compared to thermal model predictions. A calculation within the grand canonical ensemble framework shows a clear discrepancy from our measurement. Our data favor the canonical ensemble approach employing local strangeness conservation with a small strangeness correlation length (r c ≤ 4.2 fm) in 0–10% central Au+Au collisions at $\sqrt{^S{NN}}$ = 3 GeV.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

HAIMOS Ensemble Forecasts for Intra-day and Day- Ahead GHI, DNI and Ramps

The objective of this research is to develop a hybrid physics-based/data-driven forecast model to improve direct normal and global horizontal irradiance (DNI and GHI) prediction for horizons ranging from 1 to 72 hours. Project objectives also address key gaps in state-of-the-art solar forecasting: accurate probabilistic solar forecasts and the forecasting of large irradiance ramps (ramp onset and magnitude). The proposed model ensembles Numerical Weather Prediction (NWP) forecasts, determinist physics-based algorithms, and new-generation cloud cover products (high-resolution rapid refresh satellite images and Large Eddy Simulations). The result is the Hybrid Adaptive Input Model Objective Selection (HAIMOS) ensemble model. HAIMOS blends state of the art machine learning methodologies with physics-based models for cloud cover and cloud optical depth forecasts. The technical activities followed a two-pronged strategy. First, the preprocessing of data, the selection of inputs to the nonlinear approximators, the type of approximator and objective functions, and post-processing ensembling techniques included in HAIMOS were all optimized adaptively to find the best model for a specific goal (reduce DNI/GHI forecast error, improve the prediction of ramp onset, etc.). Second, a large effort was put in improving cloud identification and the forecast of cloud cover and cloud optical depth. To this end, new-generation cloud parametrization products were developed in this work. These include improved algorithms to assist in cloud identification, cloud classification and cloud parametrization from satellite images – three key factors in the accuracy of 1 to 6-hours irradiance forecasts and prediction of ramp onset. Furthermore, we also included cloud information extracted from high resolution rapid refresh satellite images (GOES-16) and Large Eddy Simulations (LES). LES was used to model the atmosphere in detail over locations of interest and produce cloud optical depth forecasts. Once these data streams were validated, they were used as input data to the HAIMOS forecast. The model was developed using data from several climatologically distinct locations with potential for high solar penetration. In the last year of the project, we conducted a validation campaign according to the guidelines stipulated by the Topic Area 1 project as described in the FOA. This effort brings, for the first time, proven machine-learning methodologies for generating state-of-the-art solar forecasts interweaved with detailed physics-based models for cloud detection, and cloud optical depth forecasts. HAIMOS will generate accurate irradiance probabilistic forecast to assist in reducing solar generation prediction error. Globally optimized solar forecast models are more likely to impact solar energy stakeholders. The goal of this project was to increase the state-of-the-art forecast skill from their present values of 10 to 35%. At the end of the project, we achieved between 30% and 50% forecast skill across a wide range of horizons for both GHI and DNI.

14 SOLAR ENERGY↗

Uncertainty quantification of mass models using ensemble Bayesian model averaging

Developments in the description of the masses of atomic nuclei have led to various nuclear mass models that provide predictions for masses across the whole chart of nuclides. These mass models play an important role in understanding the synthesis of heavy elements in the rapid neutron capture ( r ) process. However, it is still a challenging task to estimate the size of uncertainty associated with the predictions of each mass model. In this work, a method called ensemble Bayesian model averaging (EBMA) is introduced to quantify the uncertainty of one-neutron separation energies (S 1 n ) which are directly relevant in the calculations of r -process observables. Here, this Bayesian method provides a natural way to perform model averaging, selection, and uncertainty quantification, by combining the mass models as a mixture of normal distributions whose parameters are optimized against the experimental data, employing the Markov chain Monte Carlo method using the no-u-turn sampler. The EBMA model optimized with all the experimental S 1 n from the AME2003 nuclides are shown to provide reliable uncertainty estimates when tested with the new data in the AME2020.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Scalable learning of potentials to predict time-dependent Hartree–Fock dynamics

We propose a framework to learn the time-dependent Hartree–Fock (TDHF) inter-electronic potential of a molecule from its electron density dynamics. Although the entire TDHF Hamiltonian, including the inter-electronic potential, can be computed from first principles, we use this problem as a testbed to develop strategies that can be applied to learn a priori unknown terms that arise in other methods/approaches to quantum dynamics, e.g., emerging problems such as learning exchange–correlation potentials for time-dependent density functional theory. We develop, train, and test three models of the TDHF inter-electronic potential, each parameterized by a four-index tensor of size up to 60 × 60 × 60 × 60. Two of the models preserve Hermitian symmetry, while one model preserves an eight-fold permutation symmetry that implies Hermitian symmetry. Across seven different molecular systems, we find that accounting for the deeper eight-fold symmetry leads to the best-performing model across three metrics: training efficiency, test set predictive power, and direct comparison of true and learned inter-electronic potentials. All three models, when trained on ensembles of field-free trajectories, generate accurate electron dynamics predictions even in a field-on regime that lies outside the training set. To enable our models to scale to large molecular systems, we derive expressions for Jacobian-vector products that enable iterative, matrix-free training.

97 MATHEMATICS AND COMPUTING↗

Probabilistic predictions and uncertainty estimation for radiological and nuclear effects modeling

Better characterization of meteorological uncertainty is needed to predict the effects of radiological and nuclear releases in the atmosphere. Multi-physics ensembles of atmospheric simulations can estimate uncertainty of physical processes, but they are often limited for computational reasons. Because weather uncertainty is important for emergency response applications, but the conventional way of running multi-physics ensembles is infeasible, we have developed new machine learning-based methods that quickly estimate and identify key sources of meteorological uncertainty. Machine learning accelerates the analysis of weather uncertainty by iteratively learning about model physics options that affect plume predictions. We have demonstrated the power of machine learning by creating a large multi-physics weather and dispersion ensemble dataset containing 1,200 simulations for two hypothetical radiological release scenarios. By training on less than 10% of the ensemble, we can quickly and accurately predict different outcomes, including the mass of radiological material deposited and spatial distribution and extent of contaminated areas.

54 ENVIRONMENTAL SCIENCES↗