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DOE OSTI2024

LIGHT-bgcArgo-1.0: using synthetic float capabilities in E3SMv2 to assess spatiotemporal variability in ocean physics and biogeochemistry

Since their advent over 2 decades ago, autonomous Argo floats have revolutionized the field of oceanography, and, more recently, the addition of biogeochemical and biological sensors to these floats has greatly improved our understanding of carbon, nutrient, and oxygen cycling in the ocean. While Argo floats offer unprecedented horizontal, vertical, and temporal coverage of the global ocean, uncertainties remain about whether Argo sampling frequency and density capture the true spatiotemporal variability in physical, biogeochemical, and biological properties. As the true distributions of, e.g., temperature or oxygen are unknown, these uncertainties remain difficult to address with Argo floats alone. Numerical models with synthetic observing systems offer one potential avenue to address these uncertainties. Here, we implement synthetic biogeochemical Argo floats into the Energy Exascale Earth System Model version 2 (E3SMv2), which build on the Lagrangian In Situ Global High-Performance Particle Tracking (LIGHT) module in E3SMv2 (E3SMv2-LIGHT-bgcArgo-1.0). Since the synthetic floats sample the model fields at model run time, the end user defines the sampling protocol ahead of any model simulation, including the number and distribution of synthetic floats to be deployed, their sampling frequency, and the prognostic or diagnostic model fields to be sampled. Using a 6-year proof-of-concept simulation, we illustrate the utility of the synthetic floats in different case studies. In particular, we quantify the impact of (i) sampling density on the float-derived detection of deep-ocean change in temperature or oxygen and on float-derived estimates of phytoplankton phenology, (ii) sampling frequency and sea-ice cover on float trajectory lengths and hence float-derived estimates of current velocities, and (iii) short-term variability in ecosystem stressors on estimates of their seasonal variability.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Modeling of a Networked Community Microgrid with High Solar Penetration Considering Control Dynamics of Inverter-Based Resources

Microgrids help facilitate the integration of renewable energy in distribution-level grids and increase the resilience of the electric grid to extreme weather, especially in rural areas. Compared to traditional microgrids, a networked microgrid leverages multiple grid-forming sources to form a potential meshed grid and is more flexible in operation. This paper demonstrates the simulation modeling of an actual networked microgrid located in Adjuntas, Puerto Rico. The model contains representations of power inverters that connect the battery energy storage systems and photovoltaic generation systems to the networked microgrid and is capable of simulating fast grid transients as well as long-term operation of the networked microgrid. The modeling technique for power inverters allows the time-efficient simulation of the microgrid with a minimal penalty on model accuracy.

Li, Dingrui↗

DOE OSTI2020

Quarterly Management Document – FY20, 2nd Quarter, Physics-based Creep Simulations of Thick Section Welds in High Temperature and Pressure Applications

During the 2nd quarter of FY20, calibration of the creep model was made using experimental creep data on base metal at temperatures between 700-800 C. The model simulated primary and secondary creep behavior at these temperatures but tended to over estimate creep strain in the tertiary regime at 700 C while underestimating it at higher temperatures. Additional issues were also discovered and will be looked at in greater detail in the 3rd quarter of FY20.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Towards exascale for wind energy simulations

We examine large-eddy-simulation modeling approaches and computational performance of two open-source computational fluid dynamics codes for the simulation of atmospheric boundary layer flows that are of direct relevance to wind energy production. The first code, NekRS, is a high-order, unstructured-grid, spectral element code. The second code, AMR-Wind, is a second-order, block-structured, finite-volume code with adaptive mesh refinement capabilities. The objective of this study is to co-develop these codes in order to improve model fidelity and performance for each. These features will be critical for running ABL-based applications such as wind farm analysis on advanced computing architectures. To this end, we investigate the performance of NekRS and AMR-Wind on the Oak Ridge Leadership Facility supercomputers Summit, using 4 to 800 nodes (24 to 4,800 NVIDIA V100 GPUs), and Crusher, the testbed for the Frontier exascale system, using 18 to 384 Graphics Compute Dies on AMD MI250X GPUs. We compare strong- and weak-scaling capabilities, linear solver performance, and time to solution. We also identify leading inhibitors to parallel scaling.

17 WIND ENERGY↗

DOE OSTI2015

Interactions among roots, mycorrhizas and free-living microbial communities differentially impact soil carbon processes

Plant roots, their associated microbial community and free-living soil microbes interact to regulate the movement of carbon from the soil to the atmosphere, one of the most important and least understood fluxes of terrestrial carbon. Our inadequate understanding of how plant-microbial interactions alter soil carbon decomposition may lead to poor model predictions of terrestrial carbon feedbacks to the atmosphere. Roots, mycorrhizal fungi and free-living soil microbes can alter soil carbon decomposition through exudation of carbon into soil. Exudates of simple carbon compounds can increase microbial activity because microbes are typically carbon limited. When both roots and mycorrhizal fungi are present in the soil, they may additively increase carbon decomposition. However, when mycorrhizas are isolated from roots, they may limit soil carbon decomposition by competing with free-living decomposers for resources. We manipulated the access of roots and mycorrhizal fungi to soil insitu in a temperate mixed deciduous forest. We added 13 C-labelled substrate to trace metabolized carbon in respiration and measured carbon-degrading microbial extracellular enzyme activity and soil carbon pools. We used our data in a mechanistic soil carbon decomposition model to simulate and compare the effects of root and mycorrhizal fungal presence on soil carbon dynamics over longer time periods. Contrary to what we predicted, root and mycorrhizal biomass did not interact to additively increase microbial activity and soil carbon degradation. The metabolism of 13 C-labelled starch was highest when root biomass was high and mycorrhizal biomass was low. These results suggest that mycorrhizas may negatively interact with the free-living microbial community to influence soil carbon dynamics, a hypothesis supported by our enzyme results. Our steady-state model simulations suggested that root presence increased mineral-associated and particulate organic carbon pools, while mycorrhizal fungal presence had a greater influence on particulate than mineral-associated organic carbon pools.Synthesis. Our results suggest that the activity of enzymes involved in organic matter decomposition was contingent upon root-mycorrhizal-microbial interactions. Using our experimental data in a decomposition simulation model, we show that root-mycorrhizal-microbial interactions may have longer-term legacy effects on soil carbon sequestration. Lastly, our study suggests that roots stimulate microbial activity in the short term, but contribute to soil carbon storage over longer periods of time.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

The Aerosol Model Benchmarking Repository: A toolkit for model intercomparison

The Aerosol Model Benchmarking Repository and Standards (AMBRS) project was initiated to provide tools and to establish community standards for benchmarking aerosol models. This report describes a set of open-source tools for building, running, and analyzing aerosol box model simulations in a standardized framework. The framework consists of three core components: AMBuilder, a CMake-based build system that compiles supported models consistently; AMBRS, a Python module that defines unified numerical experiments and executes them with aligned inputs; and PyParticle, an aerosol analysis package that standardizes output, computes diagnostics, and visualizes simulation results. Together, these tools enable reproducible intercomparison of aerosol schemes and support process-level evaluation of how model simplifications affect predictions of size distributions, cloud condensation nuclei activity, and other relevant properties relevant for the Earth-Energy system. Beyond its role in benchmarking, AMBRS provides a platform for studying aerosol processes across scales and can be used to generate training data for AI/ML applications in support of a broader hierarchical aerosol modeling strategy.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2019

Monte Carlo Control Loops for Cosmic Shear Cosmology with DES Year 1

Weak lensing by large-scale structure is a powerful probe of cosmology and of the dark universe. This cosmic shear technique relies on the accurate measurement of the shapes and redshifts of background galaxies and requires precise control of systematic errors. The Monte Carlo Control Loops (MCCL) is a forward modelling method designed to tackle this problem. It relies on the Ultra Fast Image Generator (UFig) to produce simulated images tuned to match the target data statistically, followed by calibrations and tolerance loops. We present the first end-to-end application of this method, on the Dark Energy Survey (DES) Year 1 wide field imaging data. We simultaneously measure the shear power spectrum $C_{\ell}$ and the redshift distribution $n(z)$ of the background galaxy sample. The method includes maps of the systematic sources, Point Spread Function (PSF), an Approximate Bayesian Computation (ABC) inference of the simulation model parameters, a shear calibration scheme, and the fast estimation of the covariance matrix. We find a close statistical agreement between the simulations and the DES Y1 data using an array of diagnostics. In a non-tomographic setting, we derive a set of $C_\ell$ and $n(z)$ curves that encode the cosmic shear measurement, as well as the systematic uncertainty. Following a blinding scheme, we measure the combination of $\Omega_m$, $\sigma_8$, and intrinsic alignment amplitude $A_{\rm{IA}}$, defined as $S_8D_{\rm{IA}} = \sigma_8(\Omega_m/0.3)^{0.5}D_{\rm{IA}}$, where $D_{\rm{IA}}=1-0.11(A_{\rm{IA}}-1)$. We find $S_8D_{\rm{IA}}=0.895^{+0.054}_{-0.039}$, where systematics are at the level of roughly 60\% of the statistical errors. We discuss these results in the context of earlier cosmic shear analyses of the DES Y1 data. Our findings indicate that this method and its fast runtime offer good prospects for cosmic shear measurements with future wide-field surveys.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

Increase in winter haze over eastern China in recent decades: Roles of variations in meteorological parameters and anthropogenic emissions: INCREASE IN WINTER HAZE IN EASTERN CHINA

The increase in winter haze over eastern China in recent decades due to variations in meteorological parameters and anthropogenic emissions was quantified using observed atmospheric visibility from the National Climatic Data Center Global Summary of Day database for 1980–2014 and simulated PM2.5 concentrations for 1985–2005 from the Goddard Earth Observing System (GEOS) chemical transport model (GEOS-Chem). Observed winter haze days averaged over eastern China (105–122.5°E, 20–45°N) increased from 21 d in 1980 to 42 d in 2014, and from 22 to 30 d between 1985 and 2005. The GEOS-Chem model captured the increasing trend of winter PM2.5 concentrations for 1985–2005, with concentrations averaged over eastern China increasing from 16.1 μg m -3 in 1985 to 38.4 μg m -3 in 2005. Considering variations in both anthropogenic emissions and meteorological parameters, the model simulated an increase in winter surface-layer PM2.5 concentrations of 10.5 (±6.2) μg m -3 decade -1 over eastern China. The increasing trend was only 1.8 (±1.5) μg m -3 decade -1 when variations in meteorological parameters alone were considered. Among the meteorological parameters, the weakening of winds by -0.09 m s -1 decade -1 over 1985–2005 was found to be the dominant factor leading to the decadal increase in winter aerosol concentrations and haze days over eastern China during recent decades.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Combined Neyman–Pearson chi-square: An improved approximation to the Poisson-likelihood chi-square

We describe an approximation to the widely-used Poisson-likelihood chi-square using a linear combination of Neyman’s and Pearson’s chi-squares, namely “combined Neyman–Pearson chi-square” ($X^2_{CNP}$). Through analytical derivations and toy model simulations, we show that leads to a significantly smaller bias on the best-fit model parameters compared to those using either Neyman’s or Pearson’s chi-square. When the computational cost of using the Poisson-likelihood chi-square is high, $X^2_{CNP}$ provides a good alternative given its natural connection to the covariance matrix formalism.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Lowering entry barriers to developing custom simulators of distributed applications and platforms with SimGrid

Researchers in parallel and distributed computing (PDC) often resort to simulation because experiments conducted using a simulator can be for arbitrary experimental scenarios, are less resource-, labor-, and time-consuming than their real-world counterparts, and are perfectly repeatable and observable. Many frameworks have been developed to ease the development of PDC simulators, and these frameworks provide different levels of accuracy, scalability, versatility, extensibility, and usability. Further, the SimGrid framework has been used by many PDC researchers to produce a wide range of simulators for over two decades. Its popularity is due to a large emphasis placed on accuracy, scalability, and versatility, and is in spite of shortcomings in terms of extensibility and usability. Although SimGrid provides sensible simulation models for the common case, it was difficult for users to extend these models to meet domain-specific needs. Furthermore, SimGrid only provided relatively low-level simulation abstractions, making the implementation of a simulator of a complex system a labor-intensive undertaking. In this work we describe developments in the last decade that have contributed to vastly improving extensibility and usability, thus lowering or removing entry barriers for users to develop custom SimGrid simulators.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

On the Investigation of Phase Fault Classification in Power Grid Signals: A Case Study for Support Vector Machines, Decision Tree and Random Forest

In monitoring the power grid, an ability to differentiate between fault types is essential to ensuring electrical safety. Accordingly, this study introduces a fault detection and classification method by considering different machine learning (ML) and feature extraction (FE) methods combinations. Specifically, the proposed method is established in two classification layers; the first layer determines the fault, and the second layer distinguishes the type of fault. Based on the proposed system model, this study seeks to determine the influential data attributes in a power grid signal using FE methods, including fast Fourier transform, power spectral density (PSD), auto-correlation, and wavelet transform (WT). A cross-comparison of the effectiveness of the Support Vector Machine (SVM), Decision Tree (DT), and Random Forest (RF) is also performed to accomplish the classification layers of the proposed method. The designed algorithm is analyzed under the various combinations of FE and ML methods, and outcomes are presented by considering the trade-off between computational complexity and prediction accuracy. The results reveal that the RF-based ML algorithm shows the most accurate classification performance with PSD, and the most time-saving of the models is the DT WT. Also, SVM emerges superior on a subsequent test of the simulated models on real-world signals.

Galbraith, Kelli↗

DOE OSTI2016

Voltage Support Study of Smart PV Inverters on a High-Photovoltaic Penetration Utility Distribution Feeder

This paper reports on tools and methodologies developed to study the impact of adding rooftop photovoltaic (PV) systems, with and without the ability to provide voltage support, on the voltage profile of distribution feeders. Simulation results are provided from a study of a specific utility feeder. The simulation model of the utility distribution feeder was built in OpenDSS and verified by comparing the simulated voltages to field measurements. First, we set all PV systems to operate at unity power factor and analyzed the impact on feeder voltages. Then we conducted multiple simulations with voltage support activated for all the smart PV inverters. These included different constant power factor settings and volt/VAR controls.

14 SOLAR ENERGY↗

DOE OSTI2025

Thermomechanical Modeling and Analysis of a High-Temperature Light Trapping Planar Cavity Receiver

Solar energy harnessed through concentrating solar power (CSP) systems offers a promising path to sustainable energy production, with the efficiency and longevity of these systems relying on key components like solar receivers. This study analyzes the thermomechanical behavior of an innovative enclosed light-trapping solar receiver optimized for particle heating applications. The receiver utilizes sheet metal alloys to form enclosed cavities that reflect and trap incoming solar flux, as well as enclosed channels that contain fluidized particle beds absorbing solar heat. Finite element analysis (FEA) is applied to predict the receiver's thermomechanical performance under extreme solar flux conditions. Temperature distributions from a thermal model simulating a multi-panel assembly at steady state are input into the FEA thermomechanical model for stress analysis. A key aspect of the analysis focuses on evaluating creep-fatigue damage, with a design target of achieving a 30- year service life. Various stress relief techniques are also proposed to extend the receiver's service life. The results highlight the significant impact of the particle-to-wall heat transfer coefficients (HTCs), ranging from 800 W/m2*K to 1400 W/m2*K. The 800 W/m2*K case shows a maximum von Mises stress of 164 MPa, while the 1400 W/m2*K case reduces it to 150 MPa. The creep life increases from 4,000 hrs in the 800 W/m2*K case to over 100,000 hrs in the 1400 W/m2*K case with Inconel 740H used, indicating that higher HTCs reduce stress and extend lifespan. This research advances the design of high-efficiency, low-stress solar receivers for particle-based thermal energy storage in CSP and industrial heating applications.

concentrating solar power↗

DOE OSTI2014

Investigation of Wave Energy Converter Effects on the Nearshore Environment: A Month-Long Study in Monterey Bay CA.

A modified version of an indust ry standard wave modeling tool, SNL - SWAN, was used to perform model simulations for hourly initial wave conditio ns measured during the month of October 2009. The model was run with an array of 50 wave energy converters (WECs) and compared with model runs without WECs. Maximum changes in H s were found in the lee of the WEC array along the angles of incident wave dire ction and minimal changes were found along the western side of the model domain due to wave shadowing by land. The largest wave height reductions occurred during observed typhoon conditions and resulted in 14% decreases in H s along the Santa Cruz shoreline . Shoreline reductions in H s were 5% during s outh swell wave conditions and negligible during average monthly wave conditions.

Roberts, Jesse D.↗

DOE OSTI2014

Collaborative Research: Process-Resolving Decomposition of the Global Temperature Response to Modes of Low Frequency Variability in a Changing Climate

DOE-GTRC-05596 11/24/2104 Collaborative Research: Process-Resolving Decomposition of the Global Temperature Response to Modes of Low Frequency Variability in a Changing Climate PI: Dr. Yi Deng (PI) School of Earth and Atmospheric Sciences Georgia Institute of Technology 404-385-1821, yi.deng@eas.gatech.edu El Niño-Southern Oscillation (ENSO) and Annular Modes (AMs) represent respectively the most important modes of low frequency variability in the tropical and extratropical circulations. The projection of future changes in the ENSO and AM variability, however, remains highly uncertain with the state-of-the-science climate models. This project conducted a process-resolving, quantitative evaluations of the ENSO and AM variability in the modern reanalysis observations and in climate model simulations. The goal is to identify and understand the sources of uncertainty and biases in models’ representation of ENSO and AM variability. Using a feedback analysis method originally formulated by one of the collaborative PIs, we partitioned the 3D atmospheric temperature anomalies and surface temperature anomalies associated with ENSO and AM variability into components linked to 1) radiation-related thermodynamic processes such as cloud and water vapor feedbacks, 2) local dynamical processes including convection and turbulent/diffusive energy transfer and 3) non-local dynamical processes such as the horizontal energy transport in the oceans and atmosphere. In the past 4 years, the research conducted at Georgia Tech under the support of this project has led to 15 peer-reviewed publications and 9 conference/workshop presentations. Two graduate students and one postdoctoral fellow also received research training through participating the project activities. This final technical report summarizes key scientific discoveries we made and provides also a list of all publications and conference presentations resulted from research activities at Georgia Tech. The main findings include: 1) the distinctly different roles played by atmospheric dynamical processes in establishing surface temperature response to ENSO at tropics and extratropics (i.e., atmospheric dynamics disperses energy out of tropics during ENSO warm events and modulate surface temperature at mid-, high-latitudes through controlling downward longwave radiation); 2) the representations of ENSO-related temperature response in climate models fail to converge at the process-level particularly over extratropics (i.e., models produce the right temperature responses to ENSO but with wrong reasons); 3) water vapor feedback contributes substantially to the temperature anomalies found over U.S. during different phases of the Northern Annular Mode (NAM), which adds new insight to the traditional picture that cold/warm advective processes are the main drivers of local temperature responses to the NAM; 4) the overall land surface temperature biases in the latest NCAR model (CESM1) are caused by biases in surface albedo while the surface temperature biases over ocean are related to multiple factors including biases in model albedo, cloud and oceanic dynamics, and the temperature biases over different ocean basins are also induced by different process biases. These results provide a detailed guidance for process-level model turning and improvement, and thus contribute directly to the overall goal of reducing model uncertainty in projecting future changes in the Earth’s climate system, especially in the ENSO and AM variability.

58 GEOSCIENCES↗

DOE OSTI2017

On-line monitoring for turbine bypass system based on real-time simulation - 108

Faults may occur in nuclear power plants, but it is difficult for operators to recognize the situation and take effective measures quickly. However, on-line monitoring may help operators to detect the abnormalities so that the safety of nuclear power plants will be improved. As Turbine Bypass System runs during transient processes, quantitative simulation model is utilized for on-line monitoring. In addition, analyzing for residual errors of simulated and corresponding measured values are done by principle component analysis. Under normal operation, the methodology allows real-time tracking to set dynamic thresholds. While a failure occurs, faults can be detected. Simulation analysis show the effectiveness and accuracy of this methodology. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2022

Phase-field modeling of radiation-induced segregation for multicomponent alloys

Structural alloys under irradiation are known to undergo radiation-induced solute redistribution (RIS) at grain boundaries, leading to detrimental effects such as intergranular corrosion and stress-assisted cracking. To better understand the phenomenon, improved models of RIS applicable to concentrated, multicomponent alloys, and mesoscale microstructures are needed. In this talk, we present a novel grand-potential-based phase-field model to account for the complete set of multicomponent kinetic and thermodynamic couplings between atoms and point defects in the Onsager transport equations. We demonstrate multiscale modeling capability by deriving the Onsager coefficient matrix from atomistic-based Kinetic Monte Carlo simulations. Model predictions and validations of RIS and the effect of defect production, grain boundary sink strength and density are demonstrated for a model FCC FeCrNi system. We also demonstrate the novel capability to describe RIS in the presence of equilibrium segregation described using a density-based CALPHAD thermodynamic framework. This modeling approach overcomes certain limitations in conventional RIS models and provides a step closer towards multiscale modeling.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

SIMULATION CLONING FOR DIGITAL TWINS: A SCALABLE APPROACH

Digital Twin (DT) methods represent an important technology in which a simulated model of the operations of a physical system uses real-time sensor data to simulate, monitor, and consequently, improve its operations. One of the primary objectives of such a DT is to inform the physical system of measures to be taken in response to one or multiple intervening events that can change the state of the physical system. As such, a capability that is able to carry out multiple scenario assessments in real time in readiness for such events is a very effective tool in the use of simulations as DTs. However, continuous evaluation with highly probable event simulation scenarios are challenging due to the constraints of finite memory and a large exploration space. This paper reports a novel methodology for the continuous evaluation of $k$ probabilistic \textit{what-if} event scenarios under finite resource constraints and demonstrates its use as a digital-twin for a real-world application.

Yoginath, Srikanth↗