Results for “Complex systems” — Page 24

DOE OSTI2024

Development of Segregated Thermal-Hydraulics Solvers in MOOSE

The simulation of fluid flows is an essential part of the design and analysis of nuclear systems. Algorithms able to simulate flows at different fidelity levels are available in the Multiphysics Object-Oriented Simulation Environment (MOOSE) and MOOSE-based applications such as Pronghorn \cite{novak2018pronghorn}, Pronghorn-Subchannel, RELAP-7, and SAM. Currently, significant effort is being invested in the development of coarse-mesh Computational Fluid Dynamics (CFD) capabilities within MOOSE and Pronghorn for the simulation of Generation IV nuclear reactors. Traditionally, the solution algorithms in MOOSE have relied on Newton or quasi-Newton methods (such as the preconditioned Jacobian-free Newton-Krylov method) where residuals and Jacobians (or approximations thereof) are constructed. Both Newton and quasi-Newton methods require the solution of a linear system at each nonlinear Newton iteration with the Jacobian as the system matrix. The Jacobian contains blocks originating from all variables in the problem (i.e., for thermal-hydraulics at least pressure, velocities, and temperature). Due to the formulation of the problem in a general multiphysics setting on unstructured mesh, creating a good preconditioner for the linear system can be challenging, thus many fluid applications have utilized direct solver-based methods such as LU factorization. However, with increasing system size and complexity in multi-dimensional problems, the direct solution of linear systems becomes computationally expensive both in execution time and and memory. For this reason, recent effort has focused on adapting segregated solution algorithms for CFD problems in MOOSE. These algorithms use fixed-point iteration between segregated systems whose assembly and preconditioning are easier those of the monolithic system. Initial results show that the segregated solution algorithm outperforms the monolithic approach in terms of memory usage and for large 3D problems in terms of CPU time as well.

42 ENGINEERING↗

DOE OSTI2024

Development of Segregated Thermal-Hydraulics Solvers in MOOSE

The simulation of fluid flows is an essential part of the design and analysis of nuclear systems. Algorithms able to simulate flows at different fidelity levels are available in the Multiphysics Object-Oriented Simulation Environment (MOOSE) and MOOSE-based applications such as Pronghorn \cite{novak2018pronghorn}, Pronghorn-Subchannel, RELAP-7, and SAM. Currently, significant effort is being invested in the development of coarse-mesh Computational Fluid Dynamics (CFD) capabilities within MOOSE and Pronghorn for the simulation of Generation IV nuclear reactors. Traditionally, the solution algorithms in MOOSE have relied on Newton or quasi-Newton methods (such as the preconditioned Jacobian-free Newton-Krylov method) where residuals and Jacobians (or approximations thereof) are constructed. Both Newton and quasi-Newton methods require the solution of a linear system at each nonlinear Newton iteration with the Jacobian as the system matrix. The Jacobian contains blocks originating from all variables in the problem (i.e., for thermal-hydraulics at least pressure, velocities, and temperature). Due to the formulation of the problem in a general multiphysics setting on unstructured mesh, creating a good preconditioner for the linear system can be challenging, thus many fluid applications have utilized direct solver-based methods such as LU factorization. However, with increasing system size and complexity in multi-dimensional problems, the direct solution of linear systems becomes computationally expensive both in execution time and and memory. For this reason, recent effort has focused on adapting segregated solution algorithms for CFD problems in MOOSE. These algorithms use fixed-point iteration between segregated systems whose assembly and preconditioning are easier those of the monolithic system. Initial results show that the segregated solution algorithm outperforms the monolithic approach in terms of memory usage and for large 3D problems in terms of CPU time as well.

42 ENGINEERING↗

DOE OSTI2024

Multi-year analysis of physical interactions between solar PV arrays and underlying soil-plant complex in vegetated utility-scale systems

Concerns over the land use changes impacts of solar photovoltaic (PV) development are increasing as PV energy development expands. Co-locating utility-scale solar energy with vegetation may maintain or rehabilitate the land's ability to provide ecosystem services. Previous studies have shown that vegetation under and around the panels may improve the performance of the co-located PV and that PV may create a favorable environment for the growth of vegetation. While there have been some pilot-scale experiments, the existence and magnitude of these benefits of vegetation has not been confirmed in a utility-scale PV facility over multiple years. In this study we use power output data coupled with microclimatic measurements in temperate climates to assess these potential benefits. Here this study combines multi-year microclimatic measurements to analyze the physical interactions between PV arrays and the underlying soil-vegetation system in three utility-scale PV facilities in Minnesota, USA. No significant cooling of PV panels or increased power production was observed in PV arrays with underlying vegetation. Fine soil particle fraction was the highest in soils within PV arrays with the vegetation which was attributable to the lowest wind speeds from the compounding suppression of wind by vegetation and PV arrays. Soil moisture and soil nutrient response to re-vegetation varied between PV facilities, which could be attributed to differing soil texture. No statistically significant vegetation-driven panel cooling was observed in this climate. This finding prompts a need for site-specific studies to identify contributing factors for environmental co-benefits in co-located systems.

14 SOLAR ENERGY↗

DOE OSTI2025

A time-parallel multiple-shooting method for large-scale quantum optimal control

Quantum optimal control plays a crucial role in quantum computing by providing the interface between compiler and hardware. Solving the optimal control problem is particularly challenging for multi-qubit gates, due to the exponential growth in computational complexity with the system's dimensionality and the deterioration of optimization convergence. To ameliorate the computational complexity of time-integration, this paper introduces a multiple-shooting approach in which the time domain is divided into multiple windows and the intermediate states at window boundaries are treated as additional optimization variables. Further, this enables parallel computation of state evolution across time-windows, significantly accelerating objective function and gradient evaluations. Since the initial state matrix in each window is only guaranteed to be unitary upon convergence of the optimization algorithm, the conventional gate trace infidelity is replaced by a generalized infidelity that is convex for non-unitary state matrices. Continuity of the state across window boundaries is enforced by equality constraints. A quadratic penalty optimization method is used to solve the constrained optimal control problem, and an efficient adjoint technique is employed to calculate the gradients in each iteration. We demonstrate the effectiveness of the proposed method through numerical experiments on quantum Fourier transform gates in systems with 2, 3, and 4 qubits, noting a speedup of 80x for evaluating the gradient in the 4-qubit case, highlighting the method's potential for optimizing control pulses in multi-qubit quantum systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2026

Low-cost calculation and analysis of 2D IR spectra of model diiron trinitrosyl complexes in the NO stretch region with vibrational perturbation theory

Two-dimensional infrared spectroscopy offers unique capabilities for probing vibrational coupling in complex metal–ligand systems. In this paper, we combine two-dimensional infrared spectroscopy with vibrational perturbation theory to investigate vibrational coupling in a diiron trinitrosyl complex across three stable redox states. Although these systems are challenging for electronic structure methods, we demonstrate that key features of experimental 2D IR spectra can be accurately reproduced using reduced-dimensional anharmonic calculations with a small harmonic frequency scaling. Analysis reveals that N–O stretching modes maintain high locality across all redox states, with coupling patterns that directly reflect variations in Fe–N bond strength. Using curvilinear coordinate analysis, we demonstrate these differences result from systematic changes in cubic anharmonic force constants rather than mode delocalization. Our results establish N–O stretches as sensitive probes of metal–ligand bonding strength, expanding the toolkit for studying biologically relevant nitrosyl complexes.

Moran, Hayden A. [Texas A&M University, College St↗

DOE OSTI2026

Structural and compositional complexities of hierarchical self-assembly: A hypergraph approach

Programmable self-assembly enables the construction of complex molecular, supramolecular, and crystalline architectures from well-designed building blocks. In this work, we introduce a hypergraph-based formalism, Blocks & Bonds (B&B), which generalizes classical chemical graph theory by incorporating directed and multicolored interactions, internal symmetries, and hierarchical organization. Within this framework, we develop the Structure Code (SC), a compact and versatile language for describing self-assembled architectures. We define a Kolmogorov-style structural complexity as the total information content of SC, obtained through its tokenization and Shannon information assignment. Complementing this encoding-based measure, we introduce a much simpler quantity, the compositional complexity, which depends only on the number and cumulative usage of block and bond types in the construction set. A central result of this work is a strong empirical correlation between the token-based structural complexity and the compositional complexity across all examined systems. Owing to this agreement, the compositional complexity emerges as the most practical and broadly applicable measure: it is easy to compute, requires no explicit encoding, and yet closely tracks the actual information content of structurally diverse architectures. Applications to molecular systems (ethylene glycol and glucose), DNA-origami lattices, and crystalline assemblies show that B&B hypergraphs provide a unified, scalable, and information-efficient representation of structural organization, naturally capturing symmetry, modularity, and stereochemistry. This framework establishes a quantitative foundation for complexity-aware classification and inverse design of programmable matter.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Root Cause Correlation Analysis of Software Failures via Orthogonal Defect Classification and Natural Language Processing

Systems theoretic process analysis (STPA) is becoming an increasingly popular technique to assess how complex digital software systems can fail. Rather than defining failures by their observable failure events, which may be sparse especially for safety rated nuclear digital instrumentation and control systems (DI&C), failures are defined as postulated unsafe actions under specific contextual conditions. This permits a top-down analysis of system hazards and identifies whether imposed constraints and requirements can sufficiently address undesirable hazards. However, STPA is a qualitative approach at identifying inadequacies in the development process and cannot currently be used to quantify unsafe action likelihoods for probabilistic risk assessment. Therefore, in this work, we examine the root causes of software failure and explore whether a consistent correlation can be linked to specific unsafe action classes. We implement Lbl2Vec, an unsupervised document classification and retrieval algorithm, on a database of 4,096 software defect reports acquired from various open-source software systems. By analyzing sentence structure, embedded labels, and word vectors, we show that certain defect types positively correlate to specific unsafe action classes over others. The correlations developed can be used to estimate the failure probability of safety intended DI&C systems which provides a licensing basis for nuclear plant modernization efforts.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2024

Root Cause Correlation Analysis of Software Failures via Orthogonal Defect Classification and Natural Language Processing

Systems theoretic process analysis (STPA) is becoming an increasingly popular technique to assess how complex digital software systems can fail. Rather than defining failures by their observable failure events, which may be sparse especially for safety rated nuclear digital instrumentation and control systems (DI&C), failures are defined as postulated unsafe actions under specific contextual conditions. This permits a top-down analysis of system hazards and identifies whether imposed constraints and requirements can sufficiently address undesirable hazards. However, STPA is a qualitative approach at identifying inadequacies in the development process and cannot currently be used to quantify unsafe action likelihoods for probabilistic risk assessment. Therefore, in this work, we examine the root causes of software failure and explore whether a consistent correlation can be linked to specific unsafe action classes. We implement Lbl2Vec, an unsupervised document classification and retrieval algorithm, on a database of 4,096 software defect reports acquired from various open-source software systems. By analyzing sentence structure, embedded labels, and word vectors, we show that certain defect types positively correlate to specific unsafe action classes over others. The correlations developed can be used to estimate the failure probability of safety intended DI&C systems which provides a licensing basis for nuclear plant modernization efforts.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2026

Biconjugate Impedance Matching Control of the HERO WEC: Preprint

Effective control strategies are essential for maximizing the power output of wave energy converters (WECs). In this study, we explore the methodology of port-based modelling which can be used for bi-conjugate impedance matching, a type of reactive control that involves maximizing power transfer by setting the load (PTO) impedance to be the complex conjugate of the source impedance (WEC). Despite its foundational role in electrical engineering, this method has seen limited application in wave energy and has not yet been demonstrated in wave-powered desalination systems. We represent our complex multidisciplinary system as an equivalent circuit to explore frequency-based relations. The HERO WEC, a small-scale, modular point absorber (PA) designed for reverse osmosis desalination is used as a case study to demonstrate port-based modelling for control applications. Improving the performance of wave-powered water desalination systems could play a critical role in addressing freshwater scarcity for coastal communities, especially those in remote or disaster-prone regions.

16 TIDAL AND WAVE POWER↗

DOE OSTI2025

Complexity Reduction Methods for Large-Scale Spatially Explicit Biofuels Network Design

The size and complexity of energy system optimization models have increased significantly in recent years, driven by the availability of high-resolution spatial data. We present complexity reduction and solution methods that enable us to efficiently represent high-resolution spatial data in the network design of large-scale energy systems. We aim to reduce the size and enhance the computational efficiency of network design models without sacrificing solution accuracy. Specifically, we first present how to aggregate highly granular data into larger resolutions without averaging out their specific properties through a composite-curve-based approach and then develop a method to linearly represent these curves. Second, we utilize a general clustering method to determine groups of geographically proximate biomass fields and establish a single transportation arc for all of them, reducing the number of transportation-related variables while maintaining an accurate representation of the system. Finally, we introduce a two-step algorithm that decomposes large-scale network design problems into two smaller, more manageable subproblems. We demonstrate the application of our methods using a case study of switchgrass-to-biofuels network design in the eight states of the U.S. Midwest, using realistic and highly explicit spatial data.

09 BIOMASS FUELS↗

DOE OSTI2026

Affine Transformations to Enable Machine Learning for Semi-Quantitative EDS Analysis

Energy Dispersive X-ray Spectroscopy (EDS) is an essential technique for determining elemental concentrations and distributions within microstructures, critical for materials discovery, optimization, and qualification. However, most published EDS data is qualitative because current quantitative EDS analysis methods require extensive calibration and post-processing, limiting their practicality and widespread adoption. This work seeks to establish a framework for accelerated EDS characterization and spectrum analysis that can leverage ML to analyze correlations between various elemental compositions and resulting EDS spectra. The complex physics and data result in a high-dimensional problem that grows exponentially with the number of elements in the system and the complexity of the spectrum analysis. ML provides a way to compute and optimize the results of this highly dimensional problem in a flexible way to tailor it to the user’s specific needs and material system. However, the framework emphasizes transparency through a strictly mathematical affine transformation, so the analysis remains understandable and reviewable to facilitate adoption by the scientific community. While currently implemented methods are simplistic and unvalidated, further development and demonstration of this framework could enable high-throughput, accurate, and accessible EDS characterization.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2024

Calibration and Measurement techniques in the LLRF systems of the Fermilab PIP-II Linac

he PIP-II Accelerator is an 800 MeV superconducting Linac in the injection chain of the Fermilab accelerator complex. The LLRF systems are a based on two different hardware platforms controlling a variety of cavity types and resonance control systems including temperature, pneumatic and piezzo tuners. The various calibrations required prior to beam operation include, signal power, gradient, amplifier characterization, cavity Q measurement and detune constants. Measurements such as piezzo capacitance, cavity piezo transfer function help in determining tuner health and in devising microphonics control strategies. These measurement and calibration methods of the PIP-II LLRF system are discussed here.

Varghese, P.↗

DOE OSTI2024

Timing and Synchronization in the LLRF systems of the Fermilab PIP-II Linac

The PIP-II Accelerator is an 800 MeV superconducting Linac in the injection chain of the Fermilab accelerator complex. The LLRF systems for the 125 cavities which include a few normal conducting cavities in the warm front-end section, use a variety of LLRF hardware components and sub-systems that are part of the timing and synchronization system. This includes a master oscillator and phase averaging reference line, a beam pattern generator to enable beam transfer between non-harmonic RF systems and beam loading compensation systems synchronized to a start of beam trigger. The timing signals are based on a 650 MHz clock with manchester encoded event information and data provided over optical fiber. The timing and synchronization systems and their performance parameters will be described here.

Varghese, Philip↗

DOE OSTI2025

Wireless Pulse-Width Modulation Control of Power Converters Using Ultra-Wideband Technology for Distributed High-Voltage Systems

In this study, we present a new approach for wireless pulse-width modulation (PWM) control of a power converter, applicable to numerous power converters within a complex electrical distribution system. This method eliminates the need for multiple physical connections of gating/PWM signals among distributed converter modules. By using ultra-wideband-based communication, the PWM control signals can be wirelessly transmitted from a central controller to multiple converters simultaneously and seamlessly. System stability is thoroughly analyzed, and experimental results validate the efficacy of the wireless control scheme for a buck converter operating at a 50-kHz switching frequency. The minimum latency obtained from this setup is 5.38 ..mu..s. This control concept offers easier implementation of distributed control in high-voltage power systems, especially in multilevel architectures, even under harsh conditions with ambient noise.

ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2025

LLRF System Analysis for the Fermilab PIP-II Superconducting LINAC

PIP-II is a superconducting linac that is in the initial acceleration chain for the Fermilab accelerator complex. The RF system consists of a warm front-end with an RFQ and buncher cavities along with 25 superconducting cryo-modules comprised of cavities with five different acceleration \(β\). The LLRF system for the linac has to provide field and resonance control for a total of 125 RF cavities. Various components of the LLRF system have been tested with and without beam at the PIP-II test stands. The LLRF system design is derived from the LCLS-II project with its self-excited loop architecture used in the majority of the cryo-modules. The PIP-II beam loading at 2 mA is much higher than the LCLS-II linac. The control system architecture is analyzed and evaluated for the operational limits of feedback gains and their ability to meet the project regulation requirements for cavity field amplitude and phase regulation.

Varghese, P. [Fermilab] (ORCID:0009000925131983)↗

DOE OSTI2024

Wireless Pulse-Width Modulation Control of Power Converters Using Ultra-Wideband Technology for Distributed High-Voltage Systems: Preprint

In this study, we present a new approach for wireless pulse-width modulation (PWM) control of a power converter, applicable to numerous power converters within a complex electrical distribution system. This method eliminates the need for multiple physical connections of gating/PWM signals among distributed converter modules. By using ultra-wideband-based communication, the PWM control signals can be wirelessly transmitted from a central controller to multiple converters simultaneously and seamlessly. System stability is thoroughly analyzed, and experimental results validate the efficacy of the wireless control scheme for a buck converter operating at a 50-kHz switching frequency. The minimum latency obtained from this setup is 5.38 mus. This control concept offers easier implementation of distributed control in high-voltage power systems, especially in multilevel architectures, even under harsh conditions with ambient noise.

ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2024

Scenario Storyline Discovery for Planning in Multi‐Actor Human‐Natural Systems Confronting Change

Scenarios have emerged as valuable tools in managing complex human-natural systems, but the traditional approach of limiting focus on a small number of predetermined scenarios can inadvertently miss consequential dynamics, extremes, and diverse stakeholder impacts. Exploratory modeling approaches have been developed to address these issues by exploring a wide range of possible futures and identifying those that yield consequential vulnerabilities. However, vulnerabilities are typically identified based on aggregate robustness measures that do not take full advantage of the richness of the underlying dynamics in the large ensembles of model simulations and can make it hard to identify key dynamics and/or storylines that can guide planning or further analyses. This study introduces the FRamework for Narrative Storylines and Impact Classification (FRNSIC; pronounced “forensic”): a scenario discovery framework that addresses these challenges by organizing and investigating consequential scenarios using hierarchical classification of diverse outcomes across actors, sectors, and scales, while also aiding in the selection of scenario storylines, based on system dynamics that drive consequential outcomes. We present an application of this framework to the Upper Colorado River Basin, focusing on decadal droughts and their water scarcity implications for the basin's diverse users and its obligations to downstream states through Lake Powell. We show how FRNSIC can explore alternative sets of impact metrics and drought dynamics and use them to identify drought scenario storylines, that can be used to inform future adaptation planning.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

Cybersecurity Risk Profiles for Distributed Energy Resource Management Systems

Managing the digitalization of increasingly diversity energy resources is a complex challenge for energy systems planners and managers. As the penetration of solar photovoltaics (PV) and other distributed renewable energy resources (DERs) expands, distributed energy resource management systems (DERMS) will play an increasingly important role in managing, monitoring, and controlling DERs as electric systems before more distributed, interconnected, and networked. However, the cybersecurity implications of DERMS deployments are not well understood today. A lack of understanding around the cybersecurity implications of DERMS deployments and variability in the security posture of DERMS vendors, owners, and operators could introduce new security risks to evolving electric power systems. This paper describes cybersecurity attack scenarios on DERMS, identifies related cybersecurity standards and guidelines, reviews the security features of state-of-the-art DERMS solutions, and offers cybersecurity guidance for DERMS vendors, owners, and operators to protect DERMS' unique capabilities. Standardizing cybersecurity requirements for DERMS could help improve the security of DERMS integrations and improve innovations that are more secure by design. The cybersecurity guidance found in this paper is intended to offer a unified approach and lay the foundation for future standardization of DERMS cybersecurity to reduce risk to the solar industry and other renewable energy stakeholders when integrating these technologies with electric power systems.

24 POWER TRANSMISSION AND DISTRIBUTION↗