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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Hybridizing Machine Learning and Physically-based Earth System Models to Improve Prediction of Multivariate Extreme Events (AI Exploration of Wildland Fire Prediction)

Focal Areas: This project responds to two focal areas identified in the DOE Call for AI4ESP White Papers: 1) Predictive modeling through the use of artificial intelligence (AI) techniques, and 2) insights gleaned from complex data using explainable AI and big data analytics. Science Challenge: Large wildland fires (hereafter wildfires) appearing as high-impact compound climate extreme events are closely related to hydroclimate and water cycle extremes that modulate surface fuel supply and combustibility. These compound events have multivariate climatic features (e.g., temperature, precipitation, relative humidity, wind, lightning) and societal drivers (e.g., forest management, land use change, human caused ignitions). Meanwhile, they induce strong feedbacks to the coupled atmosphere, biosphere, and hydrosphere by perturbing regional and global radiation budget as well as ecological, biogeochemical, and water cycles across multiple spatiotemporal scales. The nonlinear interactions between these natural and anthropogenic components of the Earth system are too complex to be completely and adequately represented in today’s Earth system models (ESMs). The inherent stochastic nature of fire activity at all scales further increases the difficulty of its prediction using ESMs that are usually developed from deterministic equations and parameterizations. Besides, concurrence of long-term (decadal to interdecadal) global climate change and fire regime shifts overlapping with short-term (intraseasonal to interannual) variations of regional fire weather and burning activity confound predictability of these compound extreme events. We propose to address the above scientific challenges by using machine learning (ML)-based data-driven modeling techniques to integrate observations and physically-based ESMs’ simulations in a computationally efficient hybrid prediction system. This prediction system is supposed to characterize the wildfire’s sensitivity to climate and exogenous drivers at high resolution (~ 0.25°) on subseasonal to seasonal (S2S) timescales providing improved predictability and explainability. We will use the system to help identify: (1) What are the computational elements of a hybrid system needed to predict compound climate extreme events such as global wildfires? (2) What are the key drivers (either natural or anthropogenic) that modulate short-term variations of multivariate fire weather and burning activity over different regions? How can one take advantage of those driver-response relationships to improve the predictability of large wildfires on S2S time scales? (3) What are the underlying physical mechanisms and sources of improved predictability? Which ML techniques are optimal in revealing and adapting these mechanisms?

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Contributions of wildland fire to terrestrial ecosystem carbon dynamics in North America from 1990 to 2012

Abstract Burn area and the frequency of extreme fire events have been increasing during recent decades in North America, and this trend is expected to continue over the 21st century. While many aspects of the North American carbon budget have been intensively studied, the net contribution of fire disturbance to the overall net carbon flux at the continental scale remains uncertain. Based on national scale, spatially explicit and long‐term fire data, along with the improved model parameterization in a process‐based ecosystem model, we simulated the impact of fire disturbance on both direct carbon emissions and net terrestrial ecosystem carbon balance in North America. Fire‐caused direct carbon emissions were 106.55 ± 15.98 Tg C/yr during 1990–2012; however, the net ecosystem carbon balance associated with fire was −26.09 ± 5.22 Tg C/yr, indicating that most of the emitted carbon was resequestered by the terrestrial ecosystem. Direct carbon emissions showed an increase in Alaska and Canada during 1990–2012 as compared to prior periods due to more extreme fire events, resulting in a large carbon source from these two regions. Among biomes, the largest carbon source was found to be from the boreal forest, primarily due to large reductions in soil organic matter during, and with slower recovery after, fire events. The interactions between fire and environmental factors reduced the fire‐caused ecosystem carbon source. Fire disturbance only caused a weak carbon source as compared to the best estimate terrestrial carbon sink in North America owing to the long‐term legacy effects of historical burn area coupled with fast ecosystem recovery during 1990–2012.

Chen, Guangsheng↗
DOE OSTI2018

ANALYSIS OF COMMUNICATION PERFORMANCE DEGRADATION OF THE RADIATION TRANSPORT CODE PIDOTS ON HIGH-UTILIZATION, MULTI-USER HPC SYSTEMS

The PIDOTS radiation transport code implements a spatially decomposed Integral Transport Matrix Method (ITMM) solver, which is intended to fully utilize the capabilities of modern, massively parallel high-performance computing (HPC) systems. While the code shows promising results, there was also an unexpected loss of parallel efficiency on the test systems as the number of participating processors grew and the parallelization grain size got finer. We seek to identify and characterize the communication-latency based effects that contribute to this slowdown. Through the creation of a high-level, parameterized representation of the workload of the code, the communication methodology was identified as the likely reason. From there, low-level, InfiniBand communication performance data measured on the Falcon HPC at Idaho National Laboratory (INL) was used to produce a discrete-event model of the communication scheme. The data, as well as the model, show that infrequent, large spikes in send/receive latency drive an unexpectedly substantial increase in projected runtime of a code. Furthermore, these effects are more pronounced under the high-utilization, scattered-workload environment of Falcon. Based on results from the model, it can be shown that a high-communication volume, small message-size regime can easily lead to slowdowns of ~5-10x, when compared to ideal results, as the processor count increases.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Integrating field observations and process-based modeling to predict watershed water quality under environmental perturbations

Watersheds play a critical role in supplying water resources needed for human use and ecosystem health. Understanding and predicting how, when, and where changes in the quantity and quality of water resources occur under different environmental stresses including extreme events is crucial for sustainable management of water resources under a changing environment. However, few studies have attempted to quantify or identify the factors and process interactions controlling the impact of extreme events across water-shed systems. Only few large-scale studies include coordinated monitoring and modeling efforts, which limits our ability to assess the large-scale impact of extreme events on water supply and quality. Methods are lacking to propagate uncertainty in process understanding through an integrated hydro-biogeochemical model framework and evaluate its importance, thus failing to take full advantage of the information potentially available through transformative advances in characterization technologies from high-resolution mass spectrometry to airborne and satellite-based remote sensing. There are consequent risks to our nations water security and to human and ecosystem health that may become exacerbated with the increasing frequency of extreme events that is projected for the coming decades. This paper reviews the current status of watershed science for both water quantity and quality and identifies critical gaps in our current knowledge and modeling capability in addressing the emergent needs in predicting watershed hydrologic and biogeochemical responses (i.e., water quantity and quality) under natural and anthropogenic perturbations. We highlight the need to (1) understand how environmental perturbations including extreme events like floods and droughts propagate through watershed systems and assess their short- and long-term impacts on watershed biogeochemistry, water quality and their recovery pathways; (2) develop and improve a watershed water quality model that reflects the state of scientific understanding gained from observations; and (3) construct a data-model fusion system for watershed characterization, process identification, and mechanistic model parameterization. A large base of modeling, monitoring and data capabilities have been built by various federal government agencies given the relevance of water to their critical missions. An emerging need is to build an integrated national capability for watershed water availability and quality that can address water-related missions across multiple federal agencies.

13 HYDRO ENERGY↗
DOE OSTI2021

New insights into ice multiplication using remote-sensing observations of slightly supercooled mixed-phase clouds in the Arctic

Significance During secondary ice events, ice particle number concentrations in mixed-phase clouds can increase by orders of magnitude with profound implications for the cloud evolution. However, characterization of secondary ice events in the natural environment has been a challenge for the community for decades. We show the long-term frequency of secondary ice events in Arctic supercooled clouds for temperatures warmer than − 10 ○ C, made possible by applying a remote-sensing technique to 6 y of data. Secondary ice events are found to occur preferentially in the presence of drizzle droplets, compared with the better-known rime-splintering process, causing up to a 1,000-fold enhancement in ice number concentration. These results provide critical insights for model parameterizations and future laboratory experiments.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Search for new physics in top quark production with additional leptons in proton-proton collisions at $\sqrt{s} = $ 13 TeV using effective field theory

Events containing one or more top quarks produced with additional prompt leptons are used to search for new physics within the framework of an effective field theory (EFT). The data correspond to an integrated luminosity of 41.5 fb$^{−1}$ of proton-proton collisions at a center-of-mass energy of 13 TeV at the LHC, collected by the CMS experiment in 2017. The selected events are required to have either two leptons with the same charge or more than two leptons; jets, including identified bottom quark jets, are also required, and the selected events are divided into categories based on the multiplicities of these objects. Sixteen dimension-six operators that can affect processes involving top quarks produced with additional charged leptons are considered in this analysis. Constructed to target EFT effects directly, the analysis applies a novel approach in which the observed yields are parameterized in terms of the Wilson coefficients (WCs) of the EFT operators. A simultaneous fit of the 16 WCs to the data is performed and two standard deviation confidence intervals for the WCs are extracted; the standard model expectations for the WC values are within these intervals for all of the WCs probed.[graphic not available: see fulltext]

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Improving Convection Trigger Functions in Deep Convective Parameterization Schemes Using Machine Learning

Abstract Deficiencies in convection trigger functions, used in deep convection parameterizations in General Circulation Models (GCMs), have critical impacts on climate simulations. A novel convection trigger function is developed using the machine learning (ML) classification model XGBoost. The large‐scale environmental information associated with convective events is obtained from the long‐term constrained variational analysis forcing data from the Atmospheric Radiation Measurement (ARM) program at its Southern Great Plains (SGP) and Manaus (MAO) sites representing, respectively, continental mid‐latitude and tropical convection. The ML trigger is separately trained and evaluated per site, and jointly trained and evaluated at both sites as a unified trigger. The performance of the ML trigger is compared with four convective trigger functions commonly used in GCMs: dilute convective available potential energy (CAPE), undilute CAPE, dilute dynamic CAPE (dCAPE), and undilute dCAPE. The ML trigger substantially outperforms the four CAPE‐based triggers in terms of the F 1 score metric, widely used to estimate the performance of ML methods. The site‐specific ML trigger functions can achieve, respectively, 91% and 93% F 1 scores at SGP and MAO. The unified trigger also has a 91% F 1 score, with virtually no degradation from the site‐specific training, suggesting the potential of a global ML trigger function. The ML trigger alleviates a GCM deficiency regarding the overprediction of convection occurrence, offering a promising improvement to the simulation of the diurnal cycle of precipitation. Furthermore, to overcome the black box issue of the ML methods, insights derived from the ML model are discussed, which may be leveraged to improve traditional CAPE‐based triggers.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

The Modeled Performance of the ORNL Matched Filter Detector for Seismic Signatures of Multi-Axle Tractor Trailers

The MINOS program seeks methods to passively monitor the transfer of special materials, which are reproducible and quantitatively defensible. To date, we have demonstrated that short-period seismometers deployed near vehicle tracks can detect and monitor signatures of multi-axle tractor trailers impacting small road obstacles as means to detect and identify some transfer activities. In this report, we model the seismic velocity signal output from a tractor-trailer impacting a small obstacle (a template waveform) to parameterize a matched filter that identifies signals with similar shapes buried in noise, and that indicate repeating events (target waveforms). We then use this model to perform thousands of synthetic experiments, in which we apply our detector to identify noisy waveforms output from a similarly modeled vehicle data set; we process all data in the same manner as we process real data collected from the Oak Ridge National Laboratory (ORNL) seismic network. Our experiments, while limited, reveal that the matched filter shows a high discrimination capability, and at very low SNR values (at visibility thresholds). This means that template waveforms can match target waveforms that are sourced by models that share the same vehicle speed (target vehicles), and have a low probability of mis-identification. In particular, a matched filter designed to detect a five-axle tractor-trailer will reliably identify that target vehicle down to an SNR of 11.25 dB, and within ±0.1 km/hr, while successfully screening target vehicles with three axles.

42 ENGINEERING↗
DOE OSTI2018

Advanced Tool for Computer Aided Battery Engineering (SNL)

This project aims to provide experimental support, including support for validation and parameterization, for mechanical failure modeling work as part of DOE's Computer Aided Engineering for Electric-Drive Vehicle Batteries (CAEBAT) program. This work involves mechanical deformation testing on both charged and discharged cells, including abusive mechanical testing leading to battery failure. The mechanical data generated is provided to the modeling teams to provide empirical parameterization as well as validation for newly developed models. Testing fully charged cells and packs (abusive battery testing) also allows for a better understanding of what conditions are most likely to lead to a potentially hazardous thermal runaway event.

25 ENERGY STORAGE↗
DOE OSTI2021

Machine Learning Emulation of Spatial Deposition from a Multi-Physics Ensemble of Weather and Atmospheric Transport Models

In the event of an accidental or intentional hazardous material release in the atmosphere, researchers often run physics-based atmospheric transport and dispersion models to predict the extent and variation of the contaminant spread. These predictions are imperfect due to propagated uncertainty from atmospheric model physics (or parameterizations) and weather data initial conditions. Ensembles of simulations can be used to estimate uncertainty, but running large ensembles is often very time consuming and resource intensive, even using large supercomputers. In this paper, we present a machine-learning-based method which can be used to quickly emulate spatial deposition patterns from a multi-physics ensemble of dispersion simulations. We use a hybrid linear and logistic regression method that can predict deposition in more than 100,000 grid cells with as few as fifty training examples. Logistic regression provides probabilistic predictions of the presence or absence of hazardous materials, while linear regression predicts the quantity of hazardous materials. The coefficients of the linear regressions also open avenues of exploration regarding interpretability—the presented model can be used to find which physics schemes are most important over different spatial areas. A single regression prediction is on the order of 10,000 times faster than running a weather and dispersion simulation. However, considering the number of weather and dispersion simulations needed to train the regressions, the speed-up achieved when considering the whole ensemble is about 24 times. Ultimately, this work will allow atmospheric researchers to produce potential contamination scenarios with uncertainty estimates faster than previously possible, aiding public servants and first responders.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Incorporating Valve Switching Losses Into a Static Optimal Control Algorithm for the Hybrid Hydraulic-Electric Architecture (HHEA)

The Hybrid Hydraulic-Electric Architecture (HHEA) has, in recent years, been proposed as an energy efficient alternative to conventional load-sensing architectures in mobile machines such as excavators and wheel-loaders. HHEA leverages the advantages of hydraulic power and electric power to eliminate throttling valves while also improving the energy and control performance of the system. The architecture utilizes a set of common pressure rails to provide a majority of power and and a small electric motor driven pump to modulate this power to meet the exact demand. Previous work has developed a computationally efficient Lagrange Multiplier approach for determining the optimal pressure rail selections that minimizes the energy losses in the system. The static model used considers only the energy use for each pressure rail selection but not the losses associated with the valves during the transition. This paper presents an approach to include the switching losses in the model and in the optimization procedure. To capture the switching losses, switching events between different rails and at various input and output flow rates were simulated with consideration of valve spool dynamics. A parameterized model that summarizes the losses is then obtained, allowing switching losses to be added to the previous energy analysis. The performance of the switching loss model was compared with reference data obtained from a high-fidelity simulation model. To incorporate the switching losses into optimal control algorithm, an efficient dynamic programming approach that prevents frequent switching is adopted in place of the Lagrange multiplier approach. The overall effect of switching losses on the energy consumption and optimal control decisions is presented. In general, switching losses contribute to about 9–10% of input energy.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

Macro-physical Properties of Shallow Cumulus from Integrated ARM Observations (Final Report)

Fair-weather shallow cumuli (ShCu) play an important role in many climate-related processes. Irregular geometry of ShCu and their strong temporal and spatial variability make it challenging to observe ShCu holistically and to represent them correctly in climate models. To improve ShCu parameterizations, information on both vertically and horizontally resolved cloud properties is required. Commonly, the vertically resolved cloud properties are provided by zenith pointing lidar-radar observations with a very narrow field of view (FOV). Thus, these “pencil-beam” properties may not be representative of a larger surrounding area. Limited number of areal-averaged cloud properties, such as fractional sky cover (FSC), are offered typically by wide-FOV observations. The main goal of our project was to integrate advantages of the narrow-FOV (vertical structure of clouds) and wide-FOV (spatial arrangement of clouds) observations for an improved characterization of single-layer ShCu observed at the Atmospheric Radiation Measurement (ARM) Southern Great Plains (SGP) site for an 18-yr period (2000-2017). There are four major accomplishments of our project, First, an updated operational cloud classification for days with ShCu has been suggested and evaluated through a detailed comparison with the manually curated records. Our classification extends successfully the latest ARM cloud type Value Added Product (VAP) based on the Active Remote Sensing of Clouds (ARSCL) cloud product by incorporating both cloud fraction (CF) provided by narrow-FOV ceilometer data and FSC from wide-FOV images offered by a Total Sky Imager (TSI). Moreover, our classification allows one to identify impact of instrumentation changes at the SGP site, namely the transition to KAZRARSCL with the updated cloud radar, on the identification of periods with single-layer ShCu. Second, a new approach that resolves cloud area distributions for a given region (up to 4x4 km 2 ) has been suggested and cloud equivalent diameters (CEDs) have been estimated for the first time. These estimations have been performed over a wide range of cloud sizes (about 0.01–3.5 km) with high temporal resolution (30s) using wide-FOV TSI images and cloud base height (CBH) provided by complementary narrow-FOV lidar measurements. Our simple and computationally inexpensive approach offers a previously unavailable dataset for process studies in the convective boundary layer and evaluation of ShCu parameterizations in cloud-resolving models. Third, a long-term integrated record of ShCu macrophysical properties has been developed. The developed record represents the longest available compilation of events with ShCu and includes (i) a novel visualization of the spatial variability in cloud cover both along- and across-wind directions, (ii) updated estimates of narrow-FOV CF and wide-FOV FSC, (iii) updated narrow-FOV CBH, and (iv) complementary data, such as wind speed and direction from the 915-MHz Radar Wind Profiler (RWP) data. The developed record has been used successfully to assess conventional observational estimates of cloud cover and their sensitivity to the following two factors: (i) instrument-dependent cloud detection and data merging criteria and (ii) FOV configuration. Fourth, co-variability of the ShCu macrophysical properties and environmental parameters has been analyzed for a 3-yr period (2016-2018). Our initial analysis includes diurnal changes of FSCs obtained for clouds with small, moderate and large CEDs and several environmental parameters, such as lifted condensation level (LCL) and mixed layer height (zi). Preliminary results of our analysis suggest that the horizontal extent of ShCu is controlled substantially by the sign and magnitude of difference between these two parameters (zi-LCL): the CED tends to grow with increase of this difference (zi exceeds LCL). We have initiated relationships between the ShCu and key atmospheric parameters that control both the development and evolution of ShCu using our new data product, which combines effectively the advantages of narrow-FOV data offered by zenith pointing cloud radars and lidars and wide-FOV TSI images. While the latest instrumentation at the ARM sites may address these challenging relationships in the future, we believe that the historical ARM data at the SGP site has not yet been fully utilized. Overall, our data product can be used by researchers working on a wide range of climate-related projects. These projects may include (i) a comprehensive evaluation of outputs from the Large-Eddy Simulation (LES) and single-column models for their future improvement, (ii) the representativeness of “short-period” results obtained from the previous model and observational studies and (iii) the planning of future field campaigns with focus on improved understanding of the diurnal cycle of cumulus convection.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Extreme Risk Mitigation in Reinforcement Learning using Extreme Value Theory

Risk-sensitive reinforcement learning (RL) has garnered significant attention in recent years due to the growing interest in deploying RL agents in real-world scenarios. A critical aspect of risk awareness involves modelling highly rare risk events (rewards) that could potentially lead to catastrophic outcomes. These infrequent occurrences present a formidable challenge for data-driven methods aiming to capture such risky events accurately. While risk-aware RL techniques do exist, they suffer from high variance estimation due to the inherent data scarcity. Our work proposes to enhance the resilience of RL agents when faced with very rare and risky events by focusing on refining the predictions of the extreme values predicted by the state-action value distribution. To achieve this, we formulate the extreme values of the state-action value function distribution as parameterized distributions, drawing inspiration from the principles of extreme value theory (EVT). We propose an extreme value theory based actor-critic approach, namely, Extreme Valued Actor-Critic (EVAC) which effectively addresses the issue of infrequent occurrence by leveraging EVT-based parameterization. Importantly, we theoretically demonstrate the advantages of employing these parameterized distributions in contrast to other risk-averse algorithms. Our evaluations show that the proposed method outperforms other risk averse RL algorithms on a diverse range of benchmark tasks, each encompassing distinct risk scenarios.

Wang, Yu↗
DOE OSTI2020

Collaborative Research: Advancing Arctic Climate Projection Capability at Seasonal to Decadal Scales (Final Technical Report)

The Regional Arctic System Model (RASM) at process resolving configurations has been used to (i) advance understanding of physical processes and feedbacks involved in Arctic amplification and (ii) understand and potentially reduce uncertainty in prediction of arctic climate change at seasonal to decadal scales. RASM consists the atmosphere (Weather and Research Forecasting model, WRF), ocean (Parallel Ocean Program, POP), sea ice (CICE), land hydrology (Variable Infiltration Capacity model, VIC), river routing scheme (RVIC), marine biogeochemistry components and the coupling framework (CPL7). Its domain is pan-Arctic, with the atmosphere and land components configured on a 50-km or 25-km grid and four configurations of the ocean and sea ice components: 1/12°(~9.3km) or 1/48°(~2.4km) and 45 or 60 vertical layers. These RASM configurations have been motivated by the emerging exascale capability for high performance computing to improve model fidelity. The dynamical downscaling of reanalysis allows comparison of RASM results with observations in place and time to: (i) advance system level understanding of physical processes and coupling involved in an event, (ii) optimize model parameter space, (iii) diagnose and reduce model biases and (iv) produce realistic and consistent across all the components initial conditions for predictions and predictability studies, which are all unique capabilities not available in global Earth System Models (ESMs). An evaluation of RASM 1.0 (Cassano et al. 2017) revealed that it had a cold bias over the oceans and a warm bias over land areas due largely to cloud and radiation biases in the model, with too little cloud cover simulated over land and too much cloud cover simulated over sub-polar oceans. This study has motivated an upgrade to WRF version 3.7.1 in RASM and allowed for the inclusion of the radiative impact of convective clouds. A variety of atmospheric physics parameterizations were evaluated against observations (e.g. data from the Arctic Clouds in Summer Experiment (ACSE); Sedlar et al. 2020) to identify an optimal suite of WRF physics options in RASM. The RASM with the optimized WRF physics were used to study the impact of strong mesoscale winds over the ocean around the southern tip of Greenland (DuVivier and Cassano 2016) and their impact on oceanic convection (DuVivier et al. 2017a). Data from the PolarWinds field campaign were used to evaluate WRF boundary layer physics and resolution impacts on the simulation of a Greenland barrier wind event (DuVivier et al. 2017b). The RVIC streamflow routing model has been implemented in RASM to realistically represent high-resolution streamflow processes (Hamman et al. 2017) and to couple the land buoyancy fluxes to the ocean. The RASM-RVIC high-resolution data set of all coastal freshwater fluxes for the Arctic drainage basin and surrounding areas for 1979-2014 was published as a separate product (https://doi.org/10.5281/zenodo.293037). The fidelity of atmospheric momentum transfer to and the response of polar marine Ekman layer in RASM and Community Earth System Model (CESM) was investigated by Roberts et al. (2015). The increased frequency of oceanic flux exchange in CESM, following the RASM guidance, caused a considerable increase in the median inertial ice speed across the Southern Ocean and parts of the Arctic. A comprehensive evaluation of the RASM1.0 atmosphere-ocean-sea ice-land interface was completed by Brunke et al. (2018). RASM was also demonstrated for its capability to simulate extreme events in agreement with observations in space and time (Lee et al. submitted). In particular, the development of three open water events, known as polynyas, have been simulated north of Greenland in February of 2011, 2017 and 2018, in agreement with satellite observations for the past four decades. The optimized RASM sea ice results have been favorably evaluated against satellite observations and a subset of eleven CMIP6 models (Watts et al. submitted). In a complementary project, Jin et al. (2018) have shown that RASM with higher-resolution and new sea-ice processes contributed to lower model errors in sea-ice conditions, concentrations of nutrients and ice algae, in comparison to results from the coarse-resolution (1°) CESM. In two other complementary studies, RASM results were used (i) to explain areas of concentrated use by bowhead whales, the seasonal progression in the use, and the physical environment within those areas (Citta et al. 2015) and (ii) for a synthesis of fall bowhead whales distribution and migration in the Bering-Chukchi-Beaufort (BCB) Sea to investigate whale movements and feeding to the local ocean hydrography and currents (Citta et al. 2018). However, the multi-decadal output from the CESM Large Ensemble yielded unrealistic forcing. Instead, the shorter NCEP CFSv2 9-month forecasts were successfully tested and afforded an increased ensemble size (~30) to demonstrate gains of dynamical downscaling at sub-seasonal to intra-annual time scales. The improved model physics and coupling among RASM model components have yielded more realistic representation of the sea ice cover and consistent across all model components initial conditions. Consequently, RASM demonstrates significant gains compared to simulation of sea ice in the NCEP reanalysis. In addition, RASM 6-month ensemble forecasts yield very realistic sea ice distribution, which demonstrates both significant gains of dynamical downscaling and the continued impact of the initial conditions on forecasts out to 6 months (https://nps.edu/web/rasm/predictions). A follow up study using RASM for dynamical downscaling of the more realistic CESM initialized Decadal Prediction Large Ensemble output is currently ongoing as part of the DOE RGMA HiLAT-RASM project.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Event Horizon Telescope imaging of the archetypal blazar 3C 279 at an extreme 20 microarcsecond resolution

3C 279 is an archetypal blazar with a prominent radio jet that show broadband flux density variability across the entire electromagnetic spectrum. We use an ultra-high angular resolution technique – global Very Long Baseline Interferometry (VLBI) at 1.3 mm (230 GHz) – to resolve the innermost jet of 3C 279 in order to study its fine-scale morphology close to the jet base where highly variable γ-ray emission is thought to originate, according to various models. The source was observed during four days in April 2017 with the Event Horizon Telescope at 230 GHz, including the phased Atacama Large Millimeter/submillimeter Array (ALMA), at an angular resolution of ∼20 μas (at a redshift of z = 0.536 this corresponds to ∼0.13 pc ∼ 1700 Schwarzschild radii with a black hole mass MBH = 8 × 108 M⊙). Imaging and model-fitting techniques were applied to the data to parameterize the fine-scale source structure and its variation. We find a multicomponent inner jet morphology with the northernmost component elongated perpendicular to the direction of the jet, as imaged at longer wavelengths. The elongated nuclear structure is consistent on all four observing days and across different imaging methods and model-fitting techniques, and therefore appears robust. Owing to its compactness and brightness, we associate the northern nuclear structure as the VLBI “core”. This morphology can be interpreted as either a broad resolved jet base or a spatially bent jet. We also find significant day-to-day variations in the closure phases, which appear most pronounced on the triangles with the longest baselines. Our analysis shows that this variation is related to a systematic change of the source structure. Two inner jet components move non-radially at apparent speeds of ∼15 c and ∼20 c (∼1.3 and ∼1.7 μas day−1, respectively), which more strongly supports the scenario of traveling shocks or instabilities in a bent, possibly rotating jet. The observed apparent speeds are also coincident with the 3C 279 large-scale jet kinematics observed at longer (cm) wavelengths, suggesting no significant jet acceleration between the 1.3 mm core and the outer jet. The intrinsic brightness temperature of the jet components are ≲1010 K, a magnitude or more lower than typical values seen at ≥7 mm wavelengths. The low brightness temperature and morphological complexity suggest that the core region of 3C 279 becomes optically thin at short (mm) wavelengths.Key words: galaxies: active / galaxies: jets / galaxies: individual: 3C 279 / techniques: interferometric⋆ The data are only available at the CDS via anonymous ftp to cdsarc.u-strasbg.fr (130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/cat/J/A+A/640/A69 and at https://eventhorizontelescope.org/for-astronomers/data⋆⋆ Deceased.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Impact of form factor uncertainties on interpretations of coherent elastic neutrino-nucleus scattering data

The standard model coherent elastic neutrino-nucleus scattering (CEνNS) cross section is subject to nuclear form factor uncertainties, mainly driven by the root-mean-square radius of the neutron density distribution. Motivated by COHERENT phases I-III and future multi-ton direct detection dark matter searches, we evaluate these uncertainties in cesium iodide, germanium, xenon and argon detectors. We find that the uncertainties become relevant for momentum transfers q≳20 MeV and are essentially independent of the form factor parameterization. Consequently, form factor uncertainties are not important for CEνNS induced by reactor or solar neutrinos. Taking into account these uncertainties, we then evaluate their impact on measurements of CEνNS at COHERENT, the diffuse supernova background (DSNB) neutrinos and sub-GeV atmospheric neutrinos. We also calculate the relative uncertainties in the number of COHERENT events for different nuclei as a function of recoil energy. For DSNB and atmospheric neutrinos, event rates at a liquid argon detector can be uncertain to more than 5%. Finally, we consider the impact of form factor uncertainties on searches for nonstandard neutrino interactions, sterile neutrinos and neutrino generalized interactions. We point out that studies of new physics using CEνNS data are affected by neutron form factor uncertainties, which if not properly taken into account may lead to the misidentification of new physics signals. The uncertainties quantified here are also relevant for dark matter direct detection search

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Atomic-Level Features for Kinetic Monte Carlo Models of Complex Chemistry from Molecular Dynamics Simulations

The high computational cost of evaluating atomic interactions recently motivated the development of computationally inexpensive kinetic models, which can be parametrized from MD simulations of complex chemistry of thousands of species or other processes and accelerate the prediction of the chemical evolution by up to four order of magnitude. Such models go beyond the commonly employed potential energy surface fitting methods in that they are aimed purely at describing kinetic effects. So far, such kinetic models utilize molecular descriptions of reactions and have been constrained to only reproduce molecules previously observed in MD simulations. Therefore, these descriptions fail to predict the reactivity of unobserved molecules, for example in the case of large molecules or solids. In this work, we propose a new approach for the extraction of reaction mechanisms and reaction rates from MD simulations, namely the use of atomic-level features. Using the complex chemical network of hydrocarbon pyrolysis as example, it is demonstrated that kinetic models built using atomic features are able to explore chemical reaction pathways never observed in the MD simulations used to parametrize them, a critical feature to describe rare events. Atomic-level features are shown to construct reaction mechanisms and estimate reaction rates of unknown molecular species from elementary atomic events. Through comparisons of the model ability to extrapolate to longer simulation timescales and different chemical compositions than the ones used for parameterization, it is demonstrated that kinetic models employing atomic features retain the same level of accuracy and transferability as the use of features based on molecular species, while being more compact and parametrized with less data. We also find that atomic features can better describe the formation of large molecules enabling the simultaneous description of small molecules and condensed phases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

A library of AI-assisted FAIR water cycle and related disturbance datasets to enable model training, parameterization and validation

This whitepaper is responsive to focal area Data acquisition and assimilation enabled by machine learning, AI, and advanced methods. Here we describe how FAIR (Findable, Accessible, Reusable, Interoperable) datasets related to water cycle extremes are essential for successful implementation of ML in Earth System and other models. We also describe how AI can be used to acquire and integrate water cycle data related to extreme events to create a library of FAIR datasets for training and evaluating algorithms.

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