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DOE OSTI2026

Data for Physiological Controls on Carbon Fluxes and Biomass Production in Miscanthus: Insights From a Process- Based Agroecosystem Model

Biomass crops serve as essential feedstocks for renewable energy and bioproducts and play a critical role in achieving lower emissions in the transportation sector. However, dedicated perennial biomass crops such as Miscanthus × giganteus (Miscanthus) remain underrepresented in process- based agroecosystem models, limiting robust evaluation of their economic and environmental performance. In this study, we developed a data- constrained representation of the sterile triploid Miscanthus (IL clone) within the process- based model ecosys, integrating global sensitivity analysis, ensemble simulation, and parameter calibration. Planting, harvesting, and fertilization practices consistent with field management were incorporated, and phenology was constrained using PhenoCam- derived Green Chromatic Coordinate (GCC) data. Using the Morris global sensitivity analysis method, we identified 11 key physiological parameters governing plant carbon, water, and nutrient relations, particularly processes associated with CO2 assimilation. We then conducted ensemble simulations by perturbing these parameters and calibrated the model against eddy covariance fluxes and field- measured biomass. Building on the calibrated operating state, parameter- response analyses show that different photosynthetic processes influence productivity in different ways. Protein allocation determines whether productivity increases toward a higher level, whereas electron transport capacity controls additional gains once protein allocation approaches saturation. These findings demonstrate that parameter importance depends on physiological context and on which photosynthetic processes remain limiting. Calibration and validation against observations show that ecosys can reliably reproduce carbon and water fluxes, as well as both above- and belowground biomass, with post- calibration GPP R2 improving from 0.67 to 0.95 during the calibration period and remaining high during validation (R2 = 0.95). These results provide a mechanistic foundation for regional simulations and sustainable bioenergy assessments.

Carbon↗

DOE OSTI2021

Real-time and Autonomous Water Quality Monitoring System Based on Remotely Operated Vehicle

Existing water quality monitoring systems near hydropower facilities are limited by the lack of mobility of the sensors’ carrier platform. Most systems use a buoy, a mounting fixture attached to a solid structure, or a human worker, which significantly limits the selection of the sampling sites and poses safety risks during data collection and equipment maintenance. To improve on this technology, we developed an autonomous water quality monitoring system that can operate in dangerous water environments near hydropower facilities for water sampling at multiple locations. The goal is to enable safe, timely, and comprehensive water-quality data collection; maximize power generation revenue with improved operational control; and reduce Federal Energy Regulatory Commission and state water quality monitoring costs for compliance. The system incorporates a remotely operated vehicle as the mobile monitoring platform, a dissolved oxygen sensor for monitoring water quality, a tether management system for automatically winding the tether, a solar mobile docking platform for suppling power to the ROV, and a web-based graphical user interface for data post-processing and visualization. In addition, preliminary field research are presented to demonstrate the system capabilities.

Salalila, Aljon L.↗

DOE OSTI2021

A framework for integrated dispatching and charging management of an autonomous electric vehicle ride-hailing fleet

The convergence of electrification and automated driving will introduce opportunities to improve the operation and energy-efficiency of transportation systems. This paper discusses the challenges of dispatching autonomous electric vehicles (AEVs) in a ride-hailing fleet and their interactions with charging infrastructure. An integrated decision-making framework for dispatching and charging has been proposed using system optimization approaches. An agent-based platform has been developed for simulating and testing the proposed methods. A case study using New York City taxi data has been performed with different fleet sizes, dispatching strategies, and charging networks. Advantages of optimization-based approaches for AEV fleet management have been studied and demonstrated, for example, for a fleet of 1,750 AEVs to meet 100,000 daily requests, optimization-based centralized fleet management would result in 14% more ride requests satisfied and 43% fewer zero-occupancy miles traveled than if AEVs make independent decisions based on heuristic strategy. Benefits on reducing fleet size and charging downtime from optimization approaches are also comprehensively illustrated.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2021

Quantitative Risk Analysis of High Safety Significant Safety-related Digital Instrumentation and Control Systems in Nuclear Power Plants using IRADIC Technology

This report documents the activities performed by Idaho National Laboratory (INL) during fiscal year (FY) 2021 for the U.S. Department of Energy (DOE) Light Water Reactor Sustainability (LWRS) Program, Risk Informed Systems Analysis (RISA) Pathway, digital instrumentation and control (DI&C) Risk Assessment project. In FY-2019, the RISA Pathway initiated a project to develop a risk assessment strategy for delivering a strong technical basis to support effective, licensable, and secure DI&C technologies for digital upgrades/designs. An integrated risk assessment technology for the DI&C systems (IRADIC technology) was proposed for this strategy, which aims to (1) provide a best-estimate risk-informed capability to quantitatively and accurately estimate the safety margin obtained from plant modernization, especially for the High Safety Significant Safety-related (HSSSR) DI&C systems, (2) develop an advanced risk assessment technology to support transition from analog to DI&C technologies for nuclear industry, (3) assure the long-term safety and reliability of vital HSSSR DI&C systems, (4) reduce uncertainty in costs and support integration of DI&C systems in the plant. To achieve these technical goals and deal with the expensive licensing justifications from regulatory insights, the IRADIC technology is instructive for nuclear vendors and utilities to effectively lower the costs associated with digital compliance and speed industry advances by: (1) defining an integrated risk-informed analysis process for DI&C upgrade, including hazard analysis, reliability analysis, and consequence analysis, (2) applying systematic and risk-informed tools to address common cause failures (CCFs) and quantify responding failure probabilities for DI&C technologies, particularly software CCFs, (3) evaluating the impact of digital failures at the individual level, system level, and plant level, (4) providing insights and suggestions on designs to manage the risks; thus, to support the development, licensing, and deployment of advanced DI&C technologies on nuclear power plant (NPPs). In this report, an approach for performing software CCF analysis, given limited data, is developed and demonstrated using a case study of a highly redundant digital reactor trip system. Consequence analysis is also performed based on different accident scenarios. Results indicate that plant modernization including the improvement of HSSSR DI&C systems will make great benefits to plant safety by providing more safety margins to accident management. In addition, a novel approach is proposed in this report for the quantification of software hazards when sufficient operational and testing data available. The method incorporates software development quality as well as strong analysis techniques to identify and link software defects to potential failure modes. The approach includes both semantic and test-based analysis to detect failures that can exist in different stages of the software development life cycle. This method is applied to an advanced human system interface relevant to reactor trip safety developed from the APR 1400 design.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2025

River Dissolved Oxygen Prediction Using Machine Learning Models and Wireless Sensor Measurements

Simultaneous flooding&heat and droughts&heat events can potentially destabilize hydro-meteorological conditions to deteriorate the water quality of Neches River. Machine learning (ML) models utilizing wireless sensor measurements have been applied to predict water quality and optimize various water management strategies. This study aims to develop ML models to predict dissolved oxygen (DO) prediction under various hydro-meteorological conditions and enhance water management decision-making. Wireless sensor measurements of DO, water temperature, sample depth, conductivity, turbidity, and pH, along with discharge from the United States Geological Survey stations, are collected for model inputs at the Pine Island Bayou C749 station (PIB-C749) and Neches River Saltwater Barrier (SWB). Multilayer perceptron neural networks, recurrent neural networks, long short-term memory (LSTM), and bidirectional LSTM (BiLSTM) with and without attention mechanism (AT) are tested to determine the best model, which is applied the rolling forecast method to predict 14-day DO. Traditional and recurrent transfer learning (TL and RTL) methods are adopted to overcome insufficient data at the SWB. The input feature importance analysis using the integrated gradients (IG) algorithm is applied to determine dominant inputs. The results show LSTM-based models are capable handling long sequential data. AT-BiLSTM and RTL-LSTM demonstrate the best performance at the PIB-C749 (RMSE=0.054) and the SWB (RMSE=0.028), respectively. TL and RTL methods significantly improve model performance at the SWB. DO, temperature, and pH show higher importance, consistent with hydrodynamics and water chemistry. Both best models are applied to predict 14-day DO and demonstrate reasonable performance for decision-making. Hydro-meteorological conditions of 2017 flood and 2012 drought events are simulated and reveal that possible hypoxia occurs after flooding due to increasing temperature and turbidity, and DO concentration decreases significantly under heat and drought conditions. In conclusion, LSTM-based models utilizing wireless sensor data can be a timely and effective approach to make appropriate decisions on water resource management.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Sample Identifiers and Metadata to Support Data Management and Reuse in Multidisciplinary Ecosystem Sciences

Physical samples are foundational entities for research across biological, Earth, and environmental sciences. Data generated from sample-based analyses are not only the basis of individual studies, but can also be integrated with other data to answer new and broader-scale questions. Ecosystem studies increasingly rely on multidisciplinary team-science to study climate and environmental changes. While there are widely adopted conventions within certain domains to describe sample data, these have gaps when applied in a multidisciplinary context. In this study, we reviewed existing practices for identifying, characterizing, and linking related environmental samples. We then tested practicalities of assigning persistent identifiers to samples, with standardized metadata, in a pilot field test involving eight United States Department of Energy projects. Participants collected a variety of sample types, with analyses conducted across multiple facilities. We address terminology gaps for multidisciplinary research and make recommendations for assigning identifiers and metadata that supports sample tracking, integration, and reuse. Furthermore, our goal is to provide a practical approach to sample management, geared towards ecosystem scientists who contribute and reuse sample data.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Surface heat flux and its association with the MJO in the tropical western Pacific using ARM observations

The Madden-Julian oscillation (MJO) is a major atmospheric phenomenon in the tropics that moves eastward every 20 to 100 days. It brings heavy rain and strong winds, influencing extreme weather events far beyond the tropics – including flooding, hurricanes, tornadoes and heavy snow in the United States. Therefore, an improved understanding of the MJO is critical for enhancing weather forecasts and supporting better decision-making for communities, emergency managers, and the private sector. Past studies, based on short-term observations or long-term model data, have emphasized the dominant role of atmospheric humidity in driving the MJO. Our research, using long-term observations (2000-2014) from three U.S. Department of Energy’s Atmospheric Radiation Measurement (ARM) sites in the tropical western Pacific (Manus, Nauru, and Darwin) confirms those past findings. However, we also show that atmospheric temperature, especially in the mid and upper troposphere, also plays a key role in the MJO’s evolution from its quiet (suppressed) to convective (active) phase. These findings provide valuable insights into how the MJO evolves and may help evaluate and improve weather and climate models. Our study also examined how the exchange of heat between the Earth's surface and the atmosphere, called surface heat flux, interacts with the MJO. This flux includes components such as latent heat (related to evaporation), sensible heat (related to temperature difference between surface and atmosphere), and radiation. We found that modulation in MJO convection is well connected to surface heat flux over the tropical western Pacific. One surface heat flux component often overlooked is the sensible heat flux due to precipitation (Q P ). Since falling raindrops are typically cooler than the land or ocean surface, they can cool the surface and affect local weather. To test the impact of Q P on convection during MJO, we incorporated it into a weather model, and ran simulations for two periods: April 2009 (when the MJO was active) and June 2006 (when it was not). Including Q P reduced errors in simulating the daily peak of rainfall—by 83% during the strong MJO and 23% during the inactive phase. It also improved the timing of peak daily rainfall and reduced the overall precipitation error by about 10%. These improvements were especially noticeable during periods of heavy rainfall. Our results suggest that even small heat exchanges from rainfall can play a significant role in shaping local weather. Accounting for these effects, particularly in regions like the tropical islands, can lead to more accurate simulations of the MJO-associated precipitation.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Citizen-Led Community Innovation for Food Energy Water Nexus Resilience

Food-energy-water (FEW) resources are necessary for the function of multiple socio-natural systems. Understanding the synergies and trade-offs in the FEW nexus, and how these interconnections impact earth’s systems, is critical to ensure adequate access to these resources in the future; an essential component for achieving the Sustainable Development Goals (Scanlon et al., 2017). Although, over the last decade, the identification of FEW nexus complexities has increased at a global (IPCC, 2018; D’Orodico et al., 2018), national (Lant et al., 2019), and city scale (Rushforth and Ruddell, 2018), these findings are yet to be adequately translated into ‘on the ground’ action due a lack of technical and political capacity (Weitz et al., 2017). Specifically, local FEW systems have been overlooked in these analyses (Scanlon et al., 2017; Lant et al., 2019), thus leaving small and medium towns vulnerable due to a lack of data and inadequate FEW system management. Building on three years of field-tested FEW nexus research in the Ruddell Lab, we argue that participatory citizen science projects, such as our FEWSION for Community Resilience initiative, can bridge the data-policy gaps that exist within local FEW system management by: 1) providing last mile data on the FEW system, and 2) translating local data into evidence-based solutions at a grassroots level. Thus, we present a broadly applicable framework and call to action for local scale participatory citizen science to solve complex FEW nexus issues at a local, regional, and national scale.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2021

Comparison of Deterministic and Statistical Models for Water Quality Compliance Forecasting in the San Joaquin River Basin, California

Model selection for water quality forecasting depends on many factors including analyst expertise and cost, stakeholder involvement and expected performance. Water quality forecasting in arid river basins is especially challenging given the importance of protecting beneficial uses in these environments and the livelihood of agricultural communities. In the agriculture-dominated San Joaquin River Basin of California, real-time salinity management (RTSM) is a state-sanctioned program that helps to maximize allowable salt export while protecting existing basin beneficial uses of water supply. The RTSM strategy supplants the federal total maximum daily load (TMDL) approach that could impose fines associated with exceedances of monthly and annual salt load allocations of up to $1 million per year based on average year hydrology and salt load export limits. The essential components of the current program include the establishment of telemetered sensor networks, a web-based information system for sharing data, a basin-scale salt load assimilative capacity forecasting model and institutional entities tasked with performing weekly forecasts of river salt assimilative capacity and scheduling west-side drainage export of salt loads. Web-based information portals have been developed to share model input data and salt assimilative capacity forecasts together with increasing stakeholder awareness and involvement in water quality resource management activities in the river basin. Two modeling approaches have been developed simultaneously. The first relies on a statistical analysis of the relationship between flow and salt concentration at three compliance monitoring sites and the use of these regression relationships for forecasting. The second salt load forecasting approach is a customized application of the Watershed Analysis Risk Management Framework (WARMF), a watershed water quality simulation model that has been configured to estimate daily river salt assimilative capacity and to provide decision support for real-time salinity management at the watershed level. Analysis of the results from both model-based forecasting approaches over a period of five years shows that the regression-based forecasting model, run daily Monday to Friday each week, provided marginally better performance. However, the regression-based forecasting model assumes the same general relationship between flow and salinity which breaks down during extreme weather events such as droughts when water allocation cutbacks among stakeholders are not evenly distributed across the basin. A recent test case shows the utility of both models in dealing with an exceedance event at one compliance monitoring site recently introduced in 2020.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Multiple aspects maintenance ontology-based intelligent maintenance optimization framework for safety-critical systems

Abstract Maintenance optimization is a process for improving the efficiency of maintenance strategies and activities, considering various aspects of the target system and components, such as the probabilities of system failures and the cost of repair and replacement of a failed component. The improvement of maintenance optimization algorithms generally requires information from various data sources. For example, it may require the system risk information derived from risk analysis tools or the residual lifetime of a component from fault prognosis tools. The requirements of data acquisition (DAQ) and aggregation pose new challenges for maintenance management systems (MMSs) that implement and use these maintenance optimization algorithms. This paper proposes a multiple aspects maintenance ontology-based framework to facilitate DAQ from MMSs, online monitoring systems, fault detection and discrimination tools, risk assessment tools, decision-making tools, and component identification tools, and accelerate the implementation and verification of contemporary maintenance optimization models and algorithms. The proposed framework consists of a multi-aspect maintenance ontology with critical information for maintenance optimization and application interfaces for collecting information from various data sources, such as fault prognosis tools, online monitoring tools, risk assessment tools, and decision-making algorithms. In addition, this paper proposes a heuristic method for integrating concepts and properties from other existing ontologies into the proposed framework when the existing ontology is not fully compatible with the ontology under construction. Finally, the paper verifies the proposed ontology framework using a feedwater system designed for nuclear power plants with valves and filters as the components under maintenance.

Diao, Xiaoxu (ORCID:0000000346726352)↗

DOE OSTI2023

The Design and Implementation of a Secure Datastore Based on Ethereum Smart Contract

In this paper, we present a secure datastore based on an Ethereum smart contract. Our research is guided by three research questions. First, we will explore to what extend a smart-contract-based datastore should resemble a traditional database system. Second, we will investigate how to store the data in a smart-contract-based datastore for maximum flexibility while minimizing the gas consumption. Third, we seek answers regarding whether or not a smart-contract-based datastore should incorporate complex processing such as data encryption and data analytic algorithms. The proposed smart-contract-based datastore aims to strike a good balance between several constraints: (1) smart contracts are publicly visible, which may create a confidentiality concern for the data stored in the datastore; (2) unlike traditional database systems, the Ethereum smart contract programming language (i.e., Solidity) offers very limited data structures for data management; (3) all operations that mutate the blockchain state would incur financial costs and the developers for smart contracts must make sure sufficient gas is provisioned for every smart contract call, and ideally, the gas consumption should be minimized. Our investigation shows that although it is essential for a smart-contract-based datastore to offer some basic data query functionality, it is impractical to offer query flexibility that resembles that of a traditional database system. Furthermore, we propose that data should be structured as tag-value pairs, where the tag serves as a non-unique key that describes the nature of the value. We also conclude that complex processing should not be allowed in the smart contract due to the financial burden and security concerns. The tag-based secure datastore designed this way also defines its applicative perimeter, i.e., only applications that align with our strategy would find the proposed datastore a good fit. Those that would rather incur higher financial cost for more data query flexibility and/or less user burden on data pre- and post-processing would find the proposed database too restrictive.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2022

Large Scale Caching and Streaming of Training Data for Online Deep Learning

The training of deep neural network models on large data remains a difficult problem, despite progress towards scalable techniques. In particular, there is a mismatch between the random but predetermined order in which AI flows select training samples and the streaming I/O patterns for which traditional HPC data storage (e.g., parallel file systems) are designed. In addition, as more data are obtained, it is feasible neither simply to train learning models incrementally, due to catastrophic forgetting (i.e., bias towards new samples), nor to train frequently from scratch, due to prohibitive time and/or resource constraints. In this paper, we study data management techniques that combine caching and streaming with rehearsal support in order to enable efficient access to training samples in both offline training and continual learning. We revisit state-of-art streaming approaches based on data pipelines that transparently handle prefetching, caching, shuffling, and data augmentation, and discuss the challenges and opportunities that arise when combining these methods with data-parallel training techniques. We also report on preliminary experiments that evaluate the I/O overheads involved in accessing the training samples from a parallel file system (PFS) under several concurrency scenarios, highlighting the impact of the PFS on the design of the data pipelines.

data pipelines↗

DOE OSTI2023

Advancing wildlife connectivity in land use planning: a case study with four-toed salamanders

Stable habitat connections that wildlife can safely traverse are essential to biodiversity conservation and healthy ecosystems. We developed high-resolution landscape connectivity models to predict resistance to movement by a threatened wetland-obligate amphibian, the four-toed salamander ( Hemidactylium scutatum ), and identified priority management areas on the 13,000-ha Department of Energy Oak Ridge Reservation (ORR) from 2019 to 2022. We developed a resistance surface based on aerial light detection and ranging data (LiDAR), >30 years of field-based mapping of forest, hydrologic, and geologic features, and contemporary population surveys, alongside derived predictors at <1-m resolution. We then modeled predicted movement corridors using a circuit theory-based modeling approach. We worked closely with land management and natural resources personnel to integrate ecological modeling with broader land use priorities, monetary costs, and feasibility. We identified important terrestrial and aquatic areas on ORR and simulated management scenarios to promote stable connections for four-toed salamanders. This approach allowed us to narrow down a list of 438 potential habitat manipulation sites to 10 sites where open-bottomed culverts and buffers could be implemented. This smaller-scale restoration approach produced a similar increase in landscape connectivity while costing <20% of a larger-scale approach based on barrier removal. We successfully identified feasible, cost-effective management strategies that integrated knowledge from a variety of sources. In conclusion, we offer a strategy that permitted integration of wildlife management goals into infrastructure upgrades wherein wildlife was not an initial consideration.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2022

A gradient-based deep neural network model for simulating multiphase flow in porous media

We report simulation of multiphase flow in porous media is crucial for the effective management of subsurface energy and environment-related activities. The numerical simulators used for modeling such processes rely on spatial and temporal discretization of the governing mass and energy balance partial-differential equations (PDEs) into algebraic systems via finite-difference/volume/element methods. These simulators usually require dedicated software development and maintenance, and suffer low efficiency from a runtime and memory standpoint for problems with multi-scale heterogeneity, coupled-physics processes or fluids with complex phase behavior. Therefore, developing cost-effective, data-driven models can become a practical choice, and in this work, we choose deep learning approaches as they can handle high dimensional data and accurately predict state variables with strong nonlinearity. In this paper, we describe a gradient-based deep neural network (GDNN) constrained by the physics related to multiphase flow in porous media. We tackle the nonlinearity of flow in porous media induced by rock heterogeneity, fluid properties, and fluid-rock interactions by decomposing the nonlinear PDEs into a dictionary of elementary differential operators. We use a combination of operators to handle rock spatial heterogeneity and fluid flow by advection. Since the augmented differential operators are inherently related to the physics of fluid flow, we treat them as first principles prior knowledge to regularize the GDNN training. We use the example of pressure management at geologic CO 2 storage sites, where CO 2 is injected in saline aquifers and brine is produced, and apply GDNN to construct a predictive model that is trained with physics-based simulation data and emulates the physics process. We demonstrate that GDNN can effectively predict the nonlinear patterns of subsurface responses, including the temporal and spatial evolution of the pressure and saturation plumes. We also successfully extend the GDNN to convolutional neural network (CNN), namely gradient-based CNN (GCNN), and validate its capability to improve the prediction accuracy. GDNN has great potential to tackle challenging problems that are governed by highly nonlinear physics and enable the development of data-driven models with higher fidelity.

42 ENGINEERING↗

DOE OSTI2022

Safety-assured, real-time neural active fault management for resilient microgrids integration

Federated-learning-based active fault management (AFM) is devised to achieve real-time safety assurance for microgrids and the main grid during faults. AFM was originally formulated as a distributed optimization problem. Here, federated learning is used to train each microgrid's network with training data achieved from distributed optimization. The main contribution of this work is to replace the optimization-based AFM control algorithm with a learning-based AFM control algorithm. The replacement transfers computation from online to offline. With this replacement, the control algorithm can meet real-time requirements for a system with dozens of microgrids. By contrast, distributed-optimization-based fault management can output reference values fast enough for a system with several microgrids. More microgrids, however, lead to more computation time with optimization-based method. Distributed-optimization-based fault management would fail real-time requirements for a system with dozens of microgrids. Controller hardware-in-the-loop real-time simulations demonstrate that learning-based AFM can output reference values within 10 ms irrespective of the number of microgrids.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2021

Evaluating Material Circular Efficacy of Waste-Management Scenarios Using PV ICE (PV in the Circular Economy) Tool

To meet the nation’s clean energy needs, it is projected that at least 1 TW of solar photovoltaics (PV) will be installed by 2050. To make this transition to solar energy sustainable, planning for a circular economy that maximizes reuse, repair, and recycle is crucial. The objective of this poster is to evaluate the circular efficacy of waste-management interventions, while considering social factors, using PV ICE, a modeling tool that quantifies future mass flows of PV based on dynamic, real-world data.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

A Data Exchange Interface for a Standards Based Data Integration Platform

The modern electrical grid is a complex and a data rich system, requiring several sub-systems to provide the capability and support needed to perform functions such as distributed energy resource management, outage management, and fault location and isolation, to name a few. There is a need to develop software solutions and platforms that provide an integrated infrastructure to allow interoperability between these subsystems, while leveraging the abundant data available from today’s grid. In this paper, we present the development and deployment of an application service to integrate GridAPPS-D which is an open source, standards-based software platform with SurvalentONE, a commonly used DNP3 based ADMS platform that allows operation, monitoring, analysis, restoration, and optimization of network operations. We present details of the integration architecture, including its implementation, and provide results from functional testing of the architecture on a 13 bus IEEE system. The results validate that the integration is successful and is able to provide a two-way exchange of communication and translation between different communication protocols.

Singh, Alka↗

DOE OSTI2024

Delocalization error poisons the density-functional many-body expansion

The many-body expansion is a fragment-based approach to large-scale quantum chemistry that partitions a single monolithic calculation into manageable subsystems. This technique is increasingly being used as a basis for fitting classical force fields to electronic structure data, especially for water and aqueous ions, and for machine learning. Here, we show that the many-body expansion based on semilocal density functional theory affords wild oscillations and runaway error accumulation for ion–water interactions, typified by F − (H 2 O) N with N ≳ 15. We attribute these oscillations to self-interaction error in the density-functional approximation. The effect is minor or negligible in small water clusters, explaining why it has not been noticed previously, but grows to catastrophic proportion in clusters that are only moderately larger. This behavior can be counteracted with hybrid functionals but only if the fraction of exact exchange is ≳50%, whereas modern meta-generalized gradient approximations including ωB97X-V, SCAN, and SCAN0 are insufficient to eliminate divergent behavior. Other mitigation strategies including counterpoise correction, density correction (i.e., exchange–correlation functionals evaluated atop Hartree–Fock densities), and dielectric continuum boundary conditions do little to curtail the problematic oscillations. In contrast, energy-based screening to cull unimportant subsystems can successfully forestall divergent behavior. These results suggest that extreme caution is warranted when the many-body expansion is combined with density functional theory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗