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DOE OSTI2018

Robust spatial memory maps encoded by networks with transient connections

The spiking activity of principal cells in mammalian hippocampus encodes an internalized neuronal representation of the ambient space-a cognitive map. Once learned, such a map enables the animal to navigate a given environment for a long period. However, the neuronal substrate that produces this map is transient: the synaptic connections in the hippocampus and in the downstream neuronal networks never cease to form and to deteriorate at a rapid rate. How can the brain maintain a robust, reliable representation of space using a network that constantly changes its architecture? We address this question using a computational framework that allows evaluating the effect produced by the decaying connections between simulated hippocampal neurons on the properties of the cognitive map. Using novel Algebraic Topology techniques, we demonstrate that emergence of stable cognitive maps produced by networks with transient architectures is a generic phenomenon. The model also points out that deterioration of the cognitive map caused by weakening or lost connections between neurons may be compensated by simulating the neuronal activity. Lastly, the model explicates the importance of the complementary learning systems for processing spatial information at different levels of spatiotemporal granularity.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Next-generation yeast-two-hybrid analysis with Y2H-SCORES identifies novel interactors of the MLA immune receptor

Protein-protein interaction networks are one of the most effective representations of cellular behavior. In order to build these models, high-throughput techniques are required. Next-generation interaction screening (NGIS) protocols that combine yeast two-hybrid (Y2H) with deep sequencing are promising approaches to generate interactome networks in any organism. However, challenges remain to mining reliable information from these screens and thus, limit its broader implementation. Here, we present a computational framework, designated Y2H-SCORES, for analyzing high-throughput Y2H screens. Y2H-SCORES considers key aspects of NGIS experimental design and important characteristics of the resulting data that distinguish it from RNA-seq expression datasets. Three quantitative ranking scores were implemented to identify interacting partners, comprising: 1) significant enrichment under selection for positive interactions, 2) degree of interaction specificity among multi-bait comparisons, and 3) selection of in-frame interactors. Using simulation and an empirical dataset, we provide a quantitative assessment to predict interacting partners under a wide range of experimental scenarios, facilitating independent confirmation by one-to-one bait-prey tests. Simulation of Y2H-NGIS enabled us to identify conditions that maximize detection of true interactors, which can be achieved with protocols such as prey library normalization, maintenance of larger culture volumes and replication of experimental treatments. Y2H-SCORES can be implemented in different yeast-based interaction screenings, with an equivalent or superior performance than existing methods. Proof-of-concept was demonstrated by discovery and validation of novel interactions between the barley nucleotide-binding leucine-rich repeat (NLR) immune receptor MLA6, and fourteen proteins, including those that function in signaling, transcriptional regulation, and intracellular trafficking.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2018

Emergence and selection of isoniazid and rifampin resistance in tuberculosis granulomas

Drug resistant tuberculosis is increasing world-wide. Resistance against isoniazid (INH), rifampicin (RIF), or both (multi-drug resistant TB, MDR-TB) is of particular concern, since INH and RIF form part of the standard regimen for TB disease. While it is known that suboptimal treatment can lead to resistance, it remains unclear how host immune responses and antibiotic dynamics within granulomas (sites of infection) affect emergence and selection of drug-resistant bacteria. We take a systems pharmacology approach to explore resistance dynamics within granulomas. We integrate spatio-temporal host immunity, INH and RIF dynamics, and bacterial dynamics (including fitness costs and compensatory mutations) in a computational framework. We simulate resistance emergence in the absence of treatment, as well as resistance selection during INH and/or RIF treatment. There are four main findings. First, in the absence of treatment, the percentage of granulomas containing resistant bacteria mirrors the non-monotonic bacterial dynamics within granulomas. Second, drug-resistant bacteria are less frequently found in non-replicating states in caseum, compared to drug-sensitive bacteria. Third, due to a steeper dose response curve and faster plasma clearance of INH compared to RIF, INH-resistant bacteria have a stronger influence on treatment outcomes than RIF-resistant bacteria. Finally, under combination therapy with INH and RIF, few MDR bacteria are able to significantly affect treatment outcomes. Overall, our approach allows drug-specific prediction of drug resistance emergence and selection in the complex granuloma context. Since our predictions are based on pre-clinical data, our approach can be implemented relatively early in the treatment development process, thereby enabling pro-active rather than reactive responses to emerging drug resistance for new drugs. Furthermore, this quantitative and drug-specific approach can help identify drug-specific properties that influence resistance and use this information to design treatment regimens that minimize resistance selection and expand the useful life-span of new antibiotics.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2022

Machine Learning-Assisted High-Temperature Reservoir Thermal Energy Storage Optimization: Numerical Modeling and Machine Learning Input and Output Files

This data set includes the numerical modeling input files and output files used to synthesize data, and the reduced-order machine learning models trained from the synthesized data for reservoir thermal energy storage site identification. In this study, a machine-learning-assisted computational framework is presented to identify High-Temperature Reservoir Thermal Energy Storage (HT-RTES) site with optimal performance metrics by combining physics-based simulation with stochastic hydrogeologic formation and thermal energy storage operation parameters, artificial neural network regression of the simulation data, and genetic algorithm-enabled multi-objective optimization. A doublet well configuration with a layered (aquitard-aquifer-aquitard) generic reservoir is simulated for cases of continuous operation and seasonal-cycle operation scenarios. Neural network-based surrogate models are developed for the two scenarios and applied to generate the Pareto fronts of the HT-RTES performance for four potential HT-RTES sites. The developed Pareto optimal solutions indicate the performance of HT-RTES is operation-scenario (i.e., fluid cycle) and reservoir-site dependent, and the performance metrics have competing effects for a given site and a given fluid cycle. The developed neural network models can be applied to identify suitable sites for HT-RTES, and the proposed framework sheds light on the design of resilient HT-RTES systems. All the simulations and the neural network model were done by Idaho National Laboratory. A detailed description of the work was reported in publication linked below.

15 GEOTHERMAL ENERGY↗

DOE OSTI2026

Data and scripts associated with a manuscript modeling microbial regulation of priming effects

This data package is associated with the publication “Modeling Microbial Regulatory Feedback in Organic Matter Decomposition Identifies Copiotrophic Traits as Key Drivers of Positive Priming” published as a preprint on BioRXiv by Ahamed et al. (2026); https://doi.org/10.1101/2024.08.11.607483. The package contains MATLAB scripts and saved simulation outputs used to implement a cybernetic model of microbial regulation during complex organic matter (OM) decomposition governing priming effects. It includes models of (i) single microbial functional groups (copiotrophic or oligotrophic degraders) and (ii) binary consortia composed of degraders and non-degraders with contrasting or common growth traits. Simulation results were generated using Monte Carlo analyses, with randomized key model parameters across a range of environmental mixing fractions of complex and labile OM. The dataset was created to provide a transparent and reusable computational framework for systematically exploring how microbial growth traits, metabolic regulation, and community composition influence OM decomposition dynamics and priming effects. For details on how to navigate data packages generated by this project, see https://data.ess-dive.lbl.gov/portals/PNNLRiverCorridorSFA/About. In addition to a readme, this data package also includes a file-level metadata (FLMD) file that describes each file and a data dictionary (DD) that describes the variable definitions. This package includes: (1) annotated MATLAB code implementing the system of ordinary differential equations and cybernetic control laws; (2) saved output files containing data (e.g., biomass, substrates, enzyme levels, priming metrics); and (3) scripts for processing saved outputs and regenerating figures. Specifically, the data package contains three main MATLAB scripts: runPrimingModel.m, runPlotData.m, and runPlotSuppFigS1.m, along with this readme and supporting documentation. Users should begin with runPrimingModel.m, which contains the annotated code implementing the system of ordinary differential equations and cybernetic control laws. This script runs the Monte Carlo simulations of microbial OM decomposition and allows users to modify microbial trait definitions, adjust parameter distributions, or define new community configurations. Simulation outputs are automatically saved as .mat files in the folder named SavedData, which stores all pre-generated results included in this package. The second script, runPlotData.m, reads files from the SavedData folder and processes them to regenerate the figures presented in the manuscript. The third script, runPlotSuppFigS1.m, specifically generates Figure S1 in the Supplementary Material of the manuscript. The package also includes the aforementioned files in non-proprietary .txt format. If users intend to use them, they should first save the files in their respective .m or .mat formats prior to execution in MATLAB.

Biomass concentration↗

DOE OSTI2026

Beam loss modeling and mitigation due to intra-beam stripping

Intra-Beam Stripping (IBS) is a critical beam loss mechanism in high-intensity H- linacs and presents a significant limitation to increasing beam power. This work presents a computational framework to evaluate and mitigate IBS-induced beam loss along the Spallation Neutron Source (SNS) LINAC. Our calculation is based on an analytic theory and involves evaluation of a 9D integral using the Monte-Carlo technique. We first benchmarked our calculations against simplified, analytically solvable cases. We then applied our algorithm to Gaussian bunches with a known probability density function (PDF). We next expanded our algorithm to arbitrary bunch distributions using the Neural Spline Flow (NSF) models trained on PyORBIT tracking data. In the future, we plan to validate our algorithm experimentally and apply it to design IBS mitigation strategies.

Nln, Shivam [ORNL]↗

DOE OSTI2024

Application of quantitative risk assessment to address stakeholder questions in geologic carbon storage

Ambitious international greenhouse gas emissions reduction targets demand a rapid transformation to a low-carbon economy. This transformation includes the accelerated adoption of carbon dioxide (CO2) capture and storage (CCS) technology. However, as with any large-scale engineering enterprise, the widespread commercial-scale deployment of geologic carbon storage (GCS) raises important questions about technology and cost-effectiveness, safety, environmental risk, and long-term liability. Effectively assessing and managing risks and liability associated with GCS projects is a key technical need throughout the project life cycle-from site selection and permitting to monitoring design, operational risk management, and post-operational site closure. This presentation highlights recent advancements in tools for quantitative risk assessment, being developed by the National Risk Assessment Partnership (NRAP). NRAP is a multi-year, multinational laboratory research collaboration sponsored by the U.S. Department of Energy's Office of Fossil Energy and Carbon Management. Our focus will be on these tools' applications in addressing critical stakeholder questions related to supporting permitting to ensure secure and environmentally protective storage; designing effective and efficient monitoring plans; evaluating the effectiveness of remedial actions and risk management alternatives; and informing liability assessment and investment decisions. This paper will detail the key functionality of NRAP’s Open-Source Integrated Assessment Model (NRAP-Open-IAM), a computational framework for assessing leakage risk and containment assurance. This model features streamlined workflows for calculating leakage risk profiles, delineating risk-based area of review, and assessing contingency plans and post-injection site care requirements. ORION is an open-source, observation-based ensemble forecasting toolkit to help operators assess the seismic hazard at a carbon storage site. The State of Stress Analysis Tool (SOSAT), designed to assess subsurface stress conditions and evaluate geomechanical risk resulting from CO2 injection in an area of interest will also be presented. We will also introduce a prototype model to evaluate storage project costs and liability associated with risk management. The Technoeconomic and Liability Evaluation for Storage (TALES) model uses results from forecasts of leakage and induced seismicity risk to estimate the lifecycle cost of managing risk. Finally, a preliminary example of how the NRAP Risk-based Adaptive Monitoring Plan (RAMP) tool can be used to design efficient and effective site monitoring plans and estimate the detectability of fluid leakage will be provided. The relevance of these tools for addressing key stakeholder questions amidst uncertainty will be emphasized.

decision support↗

DOE OSTI2013

Strategy for Multi-Scale Single-Phase Flow Coupling

For practical nuclear engineering applications, multi-scale analysis by adopting the combined use of different scale computational tools, such as system thermal-hydraulics and CFD codes is vital when three-dimensional effects play an important role in the evolution of a given transient or accident scenario. The feasibility of coupling low-fidelity systems codes with higher fidelity CFD tools was demonstrated previously under NEAMS by coupling SAS4A/SASSYS-1 with the commercial CFD code STAR-CD and STAR-CCM+. An “adhoc” coupling strategy was implemented. With the advances in numerical techniques and software engineering, such as the availability of PETSc and MOOSE, modernization of existing systems codes or the development of new system code becomes more compelling. MOOSE (Multi-physics Object Oriented Simulation Environment) is a parallel computational framework developed at INL for enabling the solution of complex, fully-implicit multiphysics systems. It has been utilized in many nuclear applications including the system analysis codes RELAP-7 and the SFR module under current NEAMS Reactor Product Line (RPL). This motivates the development of a coupled scheme for MOOSE-based system analysis code and the commercial CFD code STAR-CCM+. STAR-CCM+ is a generalpurpose commercial CFD code using finite volume formulation for the analysis of compressible and incompressible flows and heat transfer, and it is being included in the toolkit of the NEAMS RPL. This investigation is important for the integration between the MOOSE-based system codes and the high-fidelity advanced simulation capabilities developed under the NEAMS RPL.

Hu, R.↗

DOE OSTI2015

Final Report Systems Level Analysis of the Function and Adaptive Responses of Methanogenic Consortia

The purpose of this research was to determine whether the syntrophic microbial associations that are central to the functioning of methane-producing terrestrial wetlands can be predictively modeled with coupled multi-species genome-scale metabolic models. Such models are important because methane is an important greenhouse gas and there is a need to predictively model how the methane-producing microbial communities will respond to environmental perturbations, such as global climate change. The research discovered that the most prodigious methane-producing microorganisms on earth participate in a previously unrecognized form of energy exchange. The methane-producers Methanosaeta and Methanosarcina forge biological electrical connections with other microbes in order to obtain electrons to reduce carbon dioxide to methane. This direct interspecies electron transfer (DIET) was demonstrated in complex microbial communities as well as in defined co-cultures. For example, metatranscriptomic analysis of gene expression in both natural communities and defined co-cultures demonstrated that Methanosaeta species highly expressed genes for the enzymes for the reduction of carbon dioxide to methane. Furthermore, Methanosaeta’s electron-donating partners highly expressed genes for the biological electrical connections known as microbial nanowires. A series of studies involving transcriptomics, genome resequencing, and analysis of the metabolism of a series of strains with targeted gene deletions, further elucidated the mechanisms and energetics of DIET in methane-producing co-cultures, as well as in a co-culture of Geobacter metallireducens and Geobacter sulfurreducens, which provided a system for studying DIET with two genetically tractable partners. Genome-scale modeling of DIET in the G. metallireducens/G. sulfurreducens co-culture suggested that DIET provides more energy to the electron-donating partner that electron exchange via interspecies hydrogen transfer, but that the performance of DIET may be strongly influenced by environmental factors. These studies have significantly modified conceptual models for carbon and electron flow in methane-producing environments and have developed a computational framework for predictive modeling the influence of environmental perturbations on methane-producing microbial communities. The results have important implications for modeling the response of methane-producing microbial communities to climate change as well as for the bioenergy strategy of converting wastes and biomass to methane.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2015

KAYENTA: Theory and User's Guide

The physical foundations and domain of applicability of the Kayenta constitutive model are presented along with descriptions of the source code and user instructions. Kayenta, which is an outgrowth of the Sandia GeoModel, includes features and fitting functions appropriate to a broad class of materials including rocks, rock-like engineered materials (such as concretes and ceramics), and metals. Fundamentally, Kayenta is a computational framework for generalized plasticity models. As such, it includes a yield surface, but the term (3z(Byield(3y (Bis generalized to include any form of inelastic material response (including microcrack growth and pore collapse) that can result in non-recovered strain upon removal of loads on a material element. Kayenta supports optional anisotropic elasticity associated with joint sets, as well as optional deformation-induced anisotropy through kinematic hardening (in which the initially isotropic yield surface is permitted to translate in deviatoric stress space to model Bauschinger effects). The governing equations are otherwise isotropic. Because Kayenta is a unification and generalization of simpler models, it can be run using as few as 2 parameters (for linear elasticity) to as many as 40 material and control parameters in the exceptionally rare case when all features are used. For high-strain-rate applications, Kayenta supports rate dependence through an overstress model. Isotropic damage is modeled through loss of stiffness and strength.

58 GEOSCIENCES↗

DOE OSTI2015

Anderson Acceleration for Fixed-Point Iterations

The purpose of this grant was to support research on acceleration methods for fixed-point iterations, with applications to computational frameworks and simulation problems that are of interest to DOE.

43 PARTICLE ACCELERATORS↗

DOE OSTI2018

Stochastic Simulation of Complex Fluid Flows (Progress Report for period 07/01/2016 - 06/30/2018)

At a microscopic scale, fluids are composed of molecules whose positions and velocities are random. This gives rise to thermal fluctuations that span the whole range of scales from the microscopic through the mesoscopic, and even the macroscopic. The inclusion of thermal fluctuations is crucial in multi-scale models, which are an important theme in the research program of the DOE Office of Science, and in particular the ASCR Applied Mathematics program's priority focus area on modeling of complex systems involving processes that span vastly different time and/or length scales. In this five-year Early Career project, the PI Aleksandar Donev and collaborators developed computational algorithms for modeling complex fluid mixtures at small scales using a formulation based on fluctuating hydrodynamics. Novel computational methods were developed to model complex fluids with increasing physical complexity, starting from binary miscible and immiscible mixtures, going through multispecies non-reactive and reactive mixtures, and culminating with reactive electrolytes mixtures of neutral molecules and ions. In close collaboration with the group of John Bell at Lawrence Berkeley National Laboratory, the methods were implemented in a scalable computational framework suitable for modern parallel supercomputers, and made publicly available on github. A number of physical examples in which giant nonequilibrium fluctuations are improtant were studied, with a special focus on instabilities at a liquid-liquid interface driven by gravity, diffusion, reactions, and/or electric fields. The methods and codes developed in this project are expected to enable other novel applications in the DOE Basic Energy Sciences program, and engineering sciences more broadly.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2019

Shortening the Design and Certification Cycle for Additively Manufactured Materials by Improved Mesoscale Simulations and Validation Experiments: Fiscal Year 2019 Status Report.

This report outlines the fiscal year (FY) 2019 status of an ongoing multi-year effort to develop a general, microstructurally-aware, continuum-level model for representing the dynamic response of material with complex microstructures. This work has focused on accurately representing the response of both conventionally wrought processed and additively manufactured (AM) 304L stainless steel (SS) as a test case. Additive manufacturing, or 3D printing, is an emerging technology capable of enabling shortened design and certification cycles for stockpile components through rapid prototyping. However, there is not an understanding of how the complex and unique microstructures of AM materials affect their mechanical response at high strain rates. To achieve our project goal, an upscaling technique was developed to bridge the gap between the microstructural and continuum scales to represent AM microstructures on a Finite Element (FE) mesh. This process involves the simulations of the additive process using the Sandia developed kinetic Monte Carlo (KMC) code SPPARKS. These SPPARKS microstructures are characterized using clustering algorithms from machine learning and used to populate the quadrature points of a FE mesh. Additionally, a spall kinetic model (SKM) was developed to more accurately represent the dynamic failure of AM materials. Validation experiments were performed using both pulsed power machines and projectile launchers. These experiments have provided equation of state (EOS) and flow strength measurements of both wrought and AM 304L SS to above Mbar pressures. In some experiments, multi-point interferometry was used to quantify the variation is observed material response of the AM 304L SS. Analysis of these experiments is ongoing, but preliminary comparisons of our upscaling technique and SKM to experimental data were performed as a validation exercise. Moving forward, this project will advance and further validate our computational framework, using advanced theory and additional high-fidelity experiments.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Null Space Monte Carlo Evaluation of the Plateau to River Model

The Plateau to River Groundwater Model (P2R Model) is a groundwater flow and contaminant fate and transport (F&T) simulation model used to support remedial activities conducted by CH2M HILL Plateau Remediation Company at the Hanford Site in Washington State. Figure 1-1 illustrates the P2R Model extents, discretization, and boundary conditions. The P2R Model provides a computational framework to simulate the F&T of contaminants in groundwater associated with the 200-PO-1, 200-UP-1, 200-BP-5, and 200-ZP-1 Groundwater Operable Units (OUs) in the Hanford Site Central Plateau. In addition, the model includes adjacent areas and facilities (e.g., the State Approved Land Disposal Site). Intended and anticipated uses of the model include calculating water levels, hydraulic gradients, and groundwater flows throughout the model domain (encompassing the 200 West and 200 East Areas) for use in subsequent F&T calculations for contaminants of concern and developing scale-appropriate, telescopic-mesh refinement models for detailed evaluation of areas within the model domain where required. The overall objective of the modeling effort is to provide a basis for making informed remedial action decisions based on descriptions of current and expected future contaminant concentrations in groundwater at decision points within the OU boundaries. The objective for the model development phase is to create a common modeling platform that can be used for investigations of the Central Plateau groundwater OUs and areas downgradient toward the Columbia River. The P2R Model calibration to historical data observed at the Hanford Site is documented in CP-57037, Model Package Report for the Plateau to River Model Version 8.3. The purpose of this environmental calculation is to describe a null space Monte Carlo (NSMC) evaluation was conducted with the historic calibration of the P2R model. Use of numerical groundwater models is always accompanied with uncertainty in the results produced by a model because models are approximations of reality. Thus, by definition, lack the detail to fully represent observed behavior. Use of numerical techniques, such as a NSMC analysis, can help in identifying and quantifying the potential uncertainties associated with a numerical model such as the P2R Model. Use of the NSMC approach results in 100 groundwater flow models that are variants of the calibrated P2R Model. These variant models can be used to evaluate uncertainty in model predictions made by the calibrated P2R Model for other analyses. A secondary purpose of the environmental calculation is to establish these variant models for use with other applications.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2020

Using Reinforcement Learning to Optimize Quantum Circuits in thePresence of Noise

Many quantum computing frameworks currently use noise aware algorithms for implementing quantum circuits which do not scale efficiently as the size of the hardware architecture increases. As we move towards devices which utilize more qubits, it becomes increasing more important to map quantum circuits in a way that uses resources efficiently as well as maximizes the reliability of the results of that circuit. However, as the hardware increases to the point where Quantum supremacy is attainable, it will infeasible for a brute-force algorithm to find the most optimal circuit layout for circuits of medium to large depth sizes. To this end, we will to rely on reinforcement learning (RL) as a method of building quantum circuits based on observations of the noise characteristics in its environment. In this work, we create a working reinforcement learning environment in which an agent is able to make action which will build the class of circuits which creates the GHZ state. In addition to this, we also get preliminary results of the performance of a Deep Q Neural Network, which initially does not perform as well as we believe it can. In the future, we want to improve the performance of the agent and potentially generalize this environment to more classes of circuits.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

A Bezier Curve Informed Melt Pool Geometry to Model Additive Manufacturing Microstructures Using SPPARKS

Additive manufacturing is a transformative technology with the potential to manufacture designs which traditional subtractive machining methods cannot. Additive manufacturing offers fast builds at near final desired geometry; however, material properties and variability from part to part remain a challenge for certification and qualification of metallic components. AM induced metallic microstructures are spatially heterogeneous and highly process dependent. Engineering properties such as strength and toughness are significantly affected by microstructure morphologies resulting from the manufacturing process Linking process parameters to microstructures and ultimately to the dynamic response of AM materials is critical to certifying and qualifying AM built parts and components and improving the performance of AM materials. The AM fabrication process is characterized by building parts layer by layer using a selective laser melt process guided by a computer. A laser selectively scans and melts metal according to a designated geometry. As the laser scans, metal melts, fuses, and solidifies forming the final geometry in a layerwise fashion. As the laser heat source moves away, the metal cools and solidifies forming metallic microstructures. This work describes a microstructure modeling application implemented in the SPPARKS kinetic Monte Carlo computational framework for simulating the resulting microstructures. The application uses Bzier curves and surfaces to model the melt pool surface and spatial temperature profile induced by moving the laser heat source; it simulates the melting and fusing of metal at the laser hot spot and microstructure formation and evolution when the laser moves away. The geometry of the melt pool is quite flexible and we explore effects of variances in model parameters on simulated microstructures.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Robust Distributed State Estimator for Interconnected Transmission and Distribution Networks (Final Report RPPR-1)

This project’s objective is to develop a combined transmission and distribution state estimator which accounts for very large system size and model complexity (by way of distributing the computations) and large number of solar PV units connected to the distribution system on multiple feeders. The project not only provides a robust formulation and solution to this problem but also tests the solution by implementing it on a well-established large utility system. It introduces several improvements with respect to the state of the art in existing state estimation software: (a) The developed state estimator (SE) allows robust and accurate monitoring of bidirectional flows in distribution systems which result due to the distributed energy sources which are not observable and thus not incorporated in generation dispatch; (b) Large utility systems with tens of thousands of transmission buses and hundreds of thousands of distribution nodes are difficult to model as a single integrated system. This shortcoming is addressed by developing a “scalable distributed computational framework” which allows splitting the ultra large system models into several small subsystems and coordinating their solution by a robust and practical state estimation formulation; (c) Measurement errors irrespective of their locations are detected and removed by the developed state estimator. Historically, transmission and distribution systems were analyzed and operated as two independent systems. Given the non-transposed short feeder sections, unevenly loaded phases, strictly radial configuration and unidirectional power flows in the absence of remote generation, distribution system analysis was customized to account for these characteristics. However, some of these assumptions are no longer valid (non-radial configuration, bidirectional power flows) and thus distribution system analysis should be revisited. Furthermore, in the past, the interaction between the transmission and distribution systems was quite passive, where distribution substations were modeled as lumped loads in the transmission system model. With substantial generation injected by renewable generation located in the distribution systems, such modeling will no longer be accurate. The developed state estimator facilitates proper monitoring of the interactions between the transmission and distribution systems and enables smart dispatch of these units which are made observable by the state estimator.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2022

Development of Ion Stopping Models for HED Plasmas Using Unified Self-Consistent Field Models and Self-Consistent Electron Distributions

We have implemented several corrections to the electronic stopping power model combining the RPA dielectric response formalism and local density approximation with electronic density distribution calculated in an average atom model. These modifications include strong collision correction, local field correction, electron binding energy correction, and the Barkas effect. The combined results bring the RPA-LDA stopping power in cold targets to closer agreements with experiments for a wide range of materials. The same method is then applied to the stopping of ions in warm dense plasmas. The computational framework developed during this project is publicly available on GitHub (https://github.com/dedx-erpa/dedx). Tabulated data for protons in cold target for common materials are located in the data/ subdirectory of the repository.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗