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At least 577 records · Page 32

United States Department of Energy Sandia Natinoal Laboratories, California Arroyo Seco Improvement Program (Annual Report for 2021)

The Arroyo Seco Improvement Program (ASIP) is intended to provide active channel improvements and stream zone management activities that will reduce current flood and erosion risk while providing additional and improved habitat for critical species that may use the Arroyo Seco at the United States Department of Energy (DOE), Sandia National Laboratories, California (SNL/CA) location. The objectives of the ASIP are: correct existing channel stability problems associated with existing arroyo structures (i.e. bridges, security grates, utility crossings, and drain structures), correct bank erosion and provide protection against future erosion, reduce the risk of future flooding, and provide habitat improvement and creation of a mitigation credit for site development and management activities.

54 ENVIRONMENTAL SCIENCES↗

Meteorological Services Annual Data Report for 2021

This document presents the meteorological data collected at Brookhaven National Laboratory (BNL) by Meteorological Services (Met Services) for the calendar year 2021. The purpose is to publicize the data sets available to emergency personnel, researchers and facility operations. Met services has been collecting data at BNL since 1949. Data from 1994 to the present is available in digital format. Data is presented in monthly plots of one-minute data. This allows the reader the ability to peruse the data for trends or anomalies that may be of interest to them. Full data sets are available to BNL personnel and to a limited degree outside researchers. The full data sets allow plotting the data on expanded time scales to obtain greater details (e.g., daily solar variability, inversions, etc.).

54 ENVIRONMENTAL SCIENCES↗

Analytics-at-scale of Sensor Data for Digital Monitoring in Nuclear Plants (3 rd Annual Report)

Nuclear power plants collect and store large volumes of heterogeneous data from various components and systems. With recent advances in machine learning (ML) techniques, these data can be leveraged to develop diagnostic and short-term forecasting models to better predict future equipment condition. Maintenance operations can then be planned in advance whenever degraded performance is predicted, thus resulting in fewer unplanned outages and the optimization of maintenance activities. This enables lower maintenance costs and improves the overall economics of nuclear power. This report primarily focuses on developing a short-term forecasting process that leverages a feature selection process to distill large volumes of heterogeneous data and predict specific equipment parameters. A variety of feature selection methods, including Shapley Additive Explanations (SHAP) and variance inflation factor (VIF), were used to select the optimal features as inputs for three ML methods: long short-term memory (LSTM) networks, support vector regression (SVR), and random forest (RF). Each combination of model and input features was used to predict a pump bearing temperature both 1 and 24 hours in advance, based on actual plant system data. The optimal inputs for the LSTM and SVR were selected using the SHAP values, while the optimal input for the RF consisted solely of the response variable itself. Each model produced similar 1-hour-ahead predictions, with root mean square errors (RMSEs) of roughly 0.006. For the 24-hour-ahead predictions, differences could be seen between LSTM, SVR, and RF, as reflected by model performances of 0.036 ± 0.014, 0.0026 ± 0, and 0.063 ± 0.004 RMSE, respectively. As big data and continuous online monitoring become more widely available, the proposed feature selection process can be used for many applications beyond the prediction of process parameters within nuclear infrastructure. This report summarizes the Fiscal Year 2021 research progress encompassing the (1) data cleaning and feature selection necessary for ML applications; (2) development of short-term forecasting models to predict future plant process parameters for both single and multiple time steps ahead; and (3) validation of the feature selection methods and short-term forecasting models given new data from different systems.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

2021 Annual Report: Atmospheric Radiation Measurement

In fiscal year 2021 (FY2021), the COVID-19 pandemic continued to have an impact on activities within the Atmospheric Radiation Measurement (ARM) user facility. Travel was limited, which affected field activities and forced the continuation of virtual meetings. However, the ability to travel expanded significantly through the year, bringing some return to normalcy, and throughout the year, there was a great deal of activity dedicated to advancing the facility. Because of COVID, ARM twice delayed the TRacking Aerosol Convection interactions ExpeRiment (TRACER) in the Houston, Texas, area. Originally planned to launch in the spring, TRACER started October 1, 2021, one month after the Surface Atmosphere Integrated Field Laboratory (SAIL) campaign began near Crested Butte, Colorado. ARM teams worked onsite and remotely to make sure both campaigns could launch on this new schedule that was set early in the year. Data from SAIL and TRACER will be critical to improving earth system models, each contributing to different sets of issues. SAIL measurements will provide insights into how precipitation forms and water travels through the Upper Colorado River Basin. TRACER scientists want to know whether tiny atmospheric particles can influence the severity of thunderstorms. In October 2020, the Multidisciplinary Drifting Observatory for the Study of Arctic Climate (MOSAiC) expedition ended after 13 months. MOSAiC data from ARM and other organizations are already helping scientists better understand how ice, atmosphere, and ocean systems are connected in the central Arctic. This report discusses some early investigations from MOSAiC, along with other ARM campaigns and activities generating prolific research. In this report, you will also learn how research activities moved forward during the pandemic at ARM’s fixed-location atmospheric observatories. There were important science applications from measurements across the facility. ARM spent a significant amount of FY2021 looking back—and ahead. In November 2020, ARM had its Triennial Review. This review is held every three years to evaluate ARM’s effectiveness in science, operations, and management. Overall, the reviewers had positive feedback regarding the breadth and impact of science activities using ARM data and the way ARM strives to meet changing user needs. The reviewers also provided some recommendations for strengthening ARM going forward. Incorporating feedback from the review, we finalized an updated Decadal Vision document that will help guide ARM priorities in the coming years. This report describes the four themes driving ARM’s Decadal Vision.

54 ENVIRONMENTAL SCIENCES↗

Improved Time-Stepping Methods in Global to Regional Ocean Modeling (Annual Status Report)

Time stepping algorithms are an important part of ocean models, and strongly influence both the accuracy of solution and performance. There have been a number of projects investigating various improvements for ocean time-stepping schemes in the Model for Prediction Across Scales-Ocean (MPAS-Ocean), a component of the DOE Energy Exascale Earth System Model. Ocean dynamics include fast surface gravity waves, which are two-dimensional, and slower internal waves, which are three-dimensional, so ocean models use a split time-stepping scheme that separates these barotropic and baroclinic modes for efficiency. MPAS-Ocean runs on variable-resolution horizontal meshes, and must scale to tens of thousands of cores and millions of horizontal gridcells. Ocean models require time stepping algorithms that are customized to these needs, and which are tuned for performance on various resolutions and architectures.

58 GEOSCIENCES↗

Smart Phone Application to Compute Annual Solar Production of One Panel of a Plug-and-Play Solar Appliance (Cooperative Research and Development Final Report, CRADA Number CRD-19-00832)

The primary goal of the project is to develop a smart phone application (App) that will be available in both the Apple App Store and the Android store that displays results from the NREL's photovoltaic application, PVWatts Calculator, an application that estimates the energy production and cost of energy of grid-connected PV energy systems, and that will provide quick-response changes based on the orientation of the smart phone by the end user.

14 SOLAR ENERGY↗

Advancing coupled fire-atmosphere research with HIGRAD/FIRETEC (w20_firetec) (CY 2021 Institutional Computing Annual Progress Report) [Slides]

LANL’s HIGRAD and FIRETEC models were used in a multi-scale simulation framework to investigate impacts of small-scale fuel heterogeneities on large-scale Pyro-Cb formation. Forest structural diversity is found to increase canopy fire spread, and thus risk of tree mortality in FIRETEC simulations. Structural diversity is associated with an increase in ladder fuels, which facilitate fire spread into the canopy. Low-intensity fire burning in marginal conditions is highly sensitive to small perturbation in atmospheric turbulence. These results highlight predictive limitations of individual fire simulations, and emphasize the need for ensemble simulations, especially for low-intensity, prescribed fire.

36 MATERIALS SCIENCE↗

Savannah River National Laboratory (FY2021 LDRD Annual Report)

Research efforts to build upon the unique knowledge base of the Savannah River National Laboratory (SRNL) are funded through the Laboratory Directed Research and Development (LDRD) Program. The program yields foundational scientific research and development (R&D) essential to SRNL’s core business areas, while aligning optimally and continuously with SRNL’s Strategic Plan to provide long-term benefits to the Department of Energy (DOE), the National Nuclear Security Administration (NNSA), and other customers and stakeholders.

99 GENERAL AND MISCELLANEOUS↗

2021 LDRD Annual Report

This summary report provides an overview of all LDRD projects at Argonne that concluded in Fiscal Year 2021. Many projects are funded for multiple years, the initial fiscal year for each project is indicated by the first four digits of the LDRD project number.

25 ENERGY STORAGE↗

Applying the ATOM drug discovery platform to small-molecule antivirals (Annual Report)

The objective of this project is to advance our understanding of the ML approaches needed to find the most potent inhibitor through an AI guided search that simultaneously optimizes for limited off-target safety activity and desirable pharmacokinetics (PK) properties. The methods will be tested for inhibiting SARS-CoV-2 activity through inhibition of the main protease as a demonstration, but the methodology will be developed to apply to any biothreat target using a small-molecule protein binding-based intervention, with limited experimental data. Computational experiments are conducted using our ATOM generative molecular design (GMD) loop software, which is the implementation of our AI/ML drug design pipeline.

59 BASIC BIOLOGICAL SCIENCES↗

National User Resource for Biological Accelerator Mass Spectrometry Annual Report

The National User Resource for Biological Accelerator Mass Spectrometry (User Resource) will provide isotopic analysis (primarily radiocarbon or 14C) by accelerator mass spectrometry (AMS) for NIH-funded researchers across the United States and will be the only User Resource of its type in the United States. The User Resource will provide measurement capability and expertise to a research community that requires highly sensitive, quantitative isotope analyses. Since commissioning a new accelerator mass spectrometer in June 2014, we have measured over 4000 samples a year for collaborators and service users. The User Resource will enable us to continue to meet these research needs, as well as provide for new users whose research programs would benefit from AMS as a measurement tool.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

Enabling Predictive Scale-Bridging Simulations through Active Learning (Institutional Computing Annual Report (Project w21_alscalebridging)) [Slides]

The goal of this project was to develop, demonstrate, and provide a new capability to achieve greater physical fidelity in large-scale simulations, rather than the usual brute-force increases in the number of mesh elements or particles. Transport in nanoporous media, critical to hydrocarbon extraction from tight shale formations, is affected by molecular-level interactions. Several coarse-scale Lattice Boltzmann model (LBM) parameters cannot be directly computed, so instead we calibrate them to molecular dynamics (MD) simulations, by building emulators that mimic MD and LBM behavior and then training an upscaler. The resulting machine learning (ML)-based scale-bridging framework is up to 7 orders of magnitude faster than direct MD.

74 ATOMIC AND MOLECULAR PHYSICS↗

Enabling Predictive Scale-Bridging Simulations through Active Learning (Institutional Computing Annual Report (Project w20_alscalebridging)) [Slides]

The goal of this project was to develop, demonstrate, and provide a new capability to achieve greater physical fidelity in large-scale simulations, rather than the usual brute-force increases in the number of mesh elements or particles. This was done by using machine learning (ML) techniques to develop emulators for subscale physics that can be used in coarse-scale continuum simulations, trained on fine-scale molecular dynamics (MD) simulations that are launched on-the-fly via active learning. raditional inertial confinement fusion (ICF) simulations rely on numerical diffusion to simulate molecular effects such as non-local transport and mixing without truly accounting for molecular interactions; our approach directly accounts for this physics.

74 ATOMIC AND MOLECULAR PHYSICS↗

The Early Career Research Program Annual Progress Report: Using ARM Data and Multiscale Models to Advance the Understanding of Liquid-Phase Cloud Response to Aerosol Perturbation over Ocean and Land

This report is for the first fiscal year of this ECRP project. This ECRP project aims to study the response of liquid-phase clouds to aerosol perturbation and reduce the related uncertainty in the DOE Earth system model. During this fiscal year, this project mainly made progress on the tasks about observational analyses for Objective 1; and successfully set up two Large-Eddy Simulation (LES) models for Objective 2. A postdoctoral researcher and a graduate student summer intern are on board and fully dedicated to this project. In addition to internal collaboration within LLNL, this project has routinely maintained external collaboration with scientists from universities, NASA Langley Research Center, and other DOE national laboratories. For the next reporting period, we plan to complete the tasks scheduled for the second year. Furthermore, we will promote the findings to communities of interest and proactively seek new collaborations to increase the impact of this project.

54 ENVIRONMENTAL SCIENCES↗