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At least 307 records · Page 17

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↗

En route noise levels from propfan test assessment airplane

The en route noise test was designed to characterize propagation of propfan noise from cruise altitudes to the ground. In-flight measurements of propfan source levels and directional patterns were made by a chase plane flying in formation with the propfan test assessment (PTA) airplane. Ground noise measurements were taken during repeated flights over a distributed microphone array. The microphone array on the ground was used to provide ensemble-averaged estimates of mean flyover noise levels, establish confidence limits for those means, and measure propagation-induced noise variability. Even for identical nominal cruise conditions, peak sound levels for individual overflights varied substantially about the average, particularly when overflights were performed on different days. Large day-to-day variations in peak level measurements appeared to be caused by large day-to-day differences in propagation conditions and tended to obscure small variations arising from operating conditions. A parametric evaluation of the sensitivity of this prediction method to weather measurement and source level uncertainties was also performed. In general, predictions showed good agreement with measurements. However, the method was unable to predict short-term variability of ensemble-averaged data within individual overflights. Although variations in absorption appear to be the dominant factor in variations of peak sound levels recorded on the ground, accurate predictions of those levels require that a complete description of operational conditions be taken into account. The comprehensive and integrated methods presented in this paper have adequately predicted ground-measured sound levels. On average, peak sound levels were predicted within 3 dB for each of the three different cruise conditions.

Garber, Donald P.↗

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↗

Exploring Coupled Land-Atmosphere Carbon Dynamics and Seasonal Carbon Forecast Skill

Terrestrial biosphere is an integral part of the climate system and plays a vital role in controlling the dynamics of the Earth’s carbon cycle. In this talk, I will present recent efforts to explore coupled land-atmosphere carbon dynamics and seasonal carbon cycle predictability. First, by imposing an idealized spring drought in coupled land‐atmosphere ensemble simulations, we investigated the impact of a regional drought on land and atmospheric carbon. Through the drought-induced impact on remote meteorology, the capability of the land’s carbon uptake is altered in both the drought area and the adjacent areas. The induced anomalies of the atmospheric CO2 extend to an area up to three times of that of the imposed drought, which suggests that atmospheric transport needs to be considered in the interpretation of the drought impact on carbon anomalies. Increase in column‐averaged monthly CO2 is at the edge of the uncertainty from single soundings of current greenhouse gas observing satellites. Secondly, the seasonal carbon forecast skill was explored using NASA’s subseasonal-to-seasonal (S2S) ensemble forecast and terrestrial biosphere model. The result demonstrates an ability to accurately predict spring-summer carbon uptake in the Northern Hemisphere mid and high latitude land at multi-month leads. The prediction skill appears to be achieved by accurate forecasts of snow removal timing, which provides a latent predictability to the forecast system, and by proper initialization of carbon and nitrogen states. Additionally, I will briefly discuss other ongoing research to improve hydrometeorological prediction by integrating biogeochemical processes, to evaluate forecast skill of wildfire carbon, and to apply subseasonal forecasts to water resources management.

Eunjee Lee↗

Using Ensemble Decisions and Active Selection to Improve Low-Cost Labeling for Multi-View Data

This paper seeks to improve low-cost labeling in terms of training set reliability (the fraction of correctly labeled training items) and test set performance for multi-view learning methods. Co-training is a popular multiview learning method that combines high-confidence example selection with low-cost (self) labeling. However, co-training with certain base learning algorithms significantly reduces training set reliability, causing an associated drop in prediction accuracy. We propose the use of ensemble labeling to improve reliability in such cases. We also discuss and show promising results on combining low-cost ensemble labeling with active (low-confidence) example selection. We unify these example selection and labeling strategies under collaborative learning, a family of techniques for multi-view learning that we are developing for distributed, sensor-network environments.

machine learning↗

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↗

Algorithmic information theory and the hidden variable question

The admissibility of certain nonlocal hidden-variable theories are explained via information theory. Consider a pair of Stern-Gerlach devices with fixed nonparallel orientations that periodically perform spin measurements on identically prepared pairs of electrons in the singlet spin state. Suppose the outcomes are recorded as binary strings l and r (with l sub n and r sub n denoting their n-length prefixes). The hidden-variable theories considered here require that there exists a recursive function which may be used to transform l sub n into r sub n for any n. This note demonstrates that such a theory cannot reproduce all the statistical predictions of quantum mechanics. Specifically, consider an ensemble of outcome pairs (l,r). From the associated probability measure, the Shannon entropies H sub n and H bar sub n for strings l sub n and pairs (l sub n, r sub n) may be formed. It is shown that such a theory requires that the absolute value of H bar sub n - H sub n be bounded - contrasting the quantum mechanical prediction that it grow with n.

Fuchs, Christopher↗

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↗

Inferred Sea Level Prediction in the NASA GMAO Seasonal Forecasting System

Reliable predictions of sea level anomalies on seasonal timescales with lead times of 1 to 9 months may have relevance to stakeholders – for example, in the advance deployment of resources for coastal flood mitigation. Routine prediction and analysis may also highlight physical processes associated with sea level change and modeling capabilities on seasonal and other timescales. These forecasts may represent interannual changes in the seasonal slope of the ocean surface, teleconnection effects such as the El Niño/Southern Oscillation phenomenon, and variations in seasonal hydrology including precipitation and coastal runoff. Coupled atmosphere/ocean models are routinely used in the seasonal prediction of temperature anomalies, precipitation anomalies, sea ice cover, and climate indices such as the Niño3.4 predictions under the North American Multi-Model Ensemble (NMME) protocol. Within the limits of their configuration, these complex Earth-system models have a potential for depicting regional changes in oceanic column properties, including the sea surface height. Seasonal prediction models generally have no representation of long-term mass contributions from melting land ice, or changes in vertical land motion; their output may be more specifically characterized as predictions of the ocean dynamic sea level. In practice however, the sea surface height prognostic variable is substantially compromised by the forecast model response to initial conditions. Imbalances between the initial, observed hydrologic cycle and the forecast model state produce abrupt adjustments in the model sea surface height. As a result, most seasonal prediction systems employ a constraint on the globally-averaged sea surface height that is applied at each time step. This essentially renders the prognostic sea surface height variable as unserviceable. Several approaches have previously been used to retrieve sea level information from seasonal forecasts beyond the use of the sea surface height variable. Here, we extend a method of relating other prognostic values, including ocean circulation and climate indices, to observed sea level variations. We use the merged altimetry record of the NASA MEaSUREs Gridded Sea Surface Height Anomalies data set and monthly revised local reference gauge observations from the National Oceanography Centre Permanent Service for Mean Sea Level (PSMSL) to evaluate derived prognostic variables from the NASA Global Modeling and Assimilation Office subseasonal-to-seasonal system version 2.1 (GMAO S2S v2.1). We focus on results for the midlatitudes with particular emphasis on US gauge locations. As shown in previous studies, prognostic ENSO-related indices in boreal winter are well correlated with gauge observations for the US west coast, but also for other locations in the southeastern US. Other forecast climate indices such as the North Atlantic Oscillation have relations to sea level that are limited both seasonally and spatially. As expected, surface atmospheric pressure (e.g., inverse barometer effect) is found to be particularly well correlated with observed sea level. We provide a characterization of forecast skill for seasonal sea level with this method.

Richard I Cullather↗

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↗

A Vertically Flow-Following, Icosahedral Grid Model for Medium-Range and Seasonal Prediction. Part 1: Model Description

A hydrostatic global weather prediction model based on an icosahedral horizontal grid and a hybrid terrain following/ isentropic vertical coordinate is described. The model is an extension to three spatial dimensions of a previously developed, icosahedral, shallow-water model featuring user-selectable horizontal resolution and employing indirect addressing techniques. The vertical grid is adaptive to maximize the portion of the atmosphere mapped into the isentropic coordinate subdomain. The model, best described as a stacked shallow-water model, is being tested extensively on real-time medium-range forecasts to ready it for possible inclusion in operational multimodel ensembles for medium-range to seasonal prediction.

mathematical models↗

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↗