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At least 757 records · Page 42

Frequency analysis of uncertain structures using imprecise probability

Two new methods for finite element based frequency analysis of a structure with uncertainty are developed. An imprecise probability formulation based on enveloping p-boxes is used to quantify the uncertainty present in the mechanical characteristics of the structure. For each element, independent variations are considered. Using the two developed methods, P-box Frequency Analysis (PFA) and Interval Monte-Carlo Frequency Analysis (IMFA), sharp bounds on natural circular frequencies at different probability levels are obtained. These methods establish a framework for handling incomplete information in structural dynamics. Numerical example problems are presented that illustrate the capabilities of the new methods along with discussions on their computational efficiency.

97 MATHEMATICS AND COMPUTING↗

Analysis of Modeling Parameters on Threaded Screws

Assembled mechanical systems often contain a large number of bolted connections. These bolted connections (joints) are integral aspects of the load path for structural dynamics, and, consequently, are paramount for calculating a structure's stiffness and energy dissipation properties. However, analysts have not found the optimal method to model appropriately these bolted joints. The complexity of the screw geometry cause issues when generating a mesh of the model. This paper will explore different approaches to model a screw-substrate connection. Model parameters such as mesh continuity, node alignment, wedge angles, and thread to body element size ratios are examined. The results of this study will give analysts a better understanding of the influences of these parameters and will aide in finding the optimal method to model bolted connections.

42 ENGINEERING↗

Dataset for: Price Controls for Scarcity Events in Real-Time and Transactive Energy Systems

Real time pricing (RTP) is often promoted as a mechanism to improve the economic efficiency of the electricity system. However, many regulators have been hesitant to adopt RTP due to concerns about exposing customers to extreme price swings. To balance these concerns, this paper proposes a methodology for establishing price controls, based on the supply of demand-side flexibility in the system. As an illustrative example, we measure price responsiveness using an agent-based simulation model that is representative of the ERCOT market. The model is composed of a distribution feeder that has 250 customers with active agents controlling their HVAC systems in response to the historical ERCOT RTP with an artificially added high-price event. These agents are subjected to increasing electricity prices during the event, which we then use to create a supply curve for demand-side resources in our modeled scarcity event. We set potential price caps at points on the supply curve where customers’ have exhausted their flexible capacity. Using historical prices, we examine the systemic costs of these price caps, and present regulatory options for recouping them. Utilities and regulators interested in limiting consumer risk from dynamic pricing can utilize these methods to develop rate structures and encourage conservation. The attached data upload allows for the duplication or modification of the analysis performed in this study.

Kerby, Jessica R↗

Measurement of N* Cross-Sections from Single-Pion Electroproduction at low Q 2

Measurements of nucleon electroexcitation resonance cross-sections give unique insight into the dynamics of the strong interaction and our knowledge of Quantum Chromodynamics (QCD). The analysis of exclusive electroproduction data is an important tool in understanding the structure of the nucleon and its excited states. Exclusive channels give a clear way to extract the desired resonant contributions from non-resonant contributions. A gap in the helicity amplitudes extracted from single-pion cross-section data exists for virtual photon momentum transfers (Q 2 ) in the range of 1- 2 GeV 2 . Using data collected by the CEBAF Large Acceptance Spectrometer (CLAS) detector with a beam energy of 4.8 GeV, the reaction channel y*r → nπ + is used in this study to investigate the kinematic region covering W=[1.1,1.82)GeV and Q 2 = [1.1,3.5)GeV 2 . This work expands on the previous kinematic coverage for charged single-pion electroproduction and increases the angular coverage of previously extracted kinematic bins.

Tyler, Nicholas↗

Final Scientific/Technical Report

A variety of calcifying organisms produce a transient or metastable amorphous calcium carbonate (ACC) precursor phase that is assembled and subsequently transformed into a crystalline biomineral, typically calcite or aragonite. The complex shapes, hierarchical structures, and unique physical properties of the biominerals that result from this calcification pathway have stimulated interest in adapting these concepts for the design and creation of bio-inspired functional materials in the laboratory. ACC also forms as a reactive precursor in diverse inorganic systems and is likely to play a much broader role in calcium carbonate formation. Knowledge of the structure, composition, and behavior of this metastable phase is critical for establishing a structural and mechanistic framework for calcium carbonate formation and its role in biogeochemical processes, including carbon cycling. Minor additives, such as magnesium, phosphorus, and organic macromolecules, are known to play important roles in controlling ACC stability, transformation kinetics, and selection of final crystalline polymorph. Molecular water also occurs in many types of ACC and is thought to play a structural role in its stability and transformation behavior. One of the major challenges that remain unresolved is identification of the structural basis for the role of these minor additives and molecular water. The absence of long-range order in ACC, and other amorphous phases, has posed a challenge for study by techniques commonly used for crystalline solids. Preliminary studies in our group show that the combination of two techniques, synchrotron X-ray-based pair distribution function (PDF) analysis and nuclear magnetic resonance (NMR) spectroscopy can provide entirely new insight to structural properties of synthetic ACC over length scales that are most relevant for understanding its transformation properties. Building on preliminary experiments, we propose a systematic study of synthesis, structure, and transformation behavior in abiotic systems. The work will specifically address the influence of phosphate as a minor additive. PDF analysis will utilize total X-ray scattering data collected at synchrotron facilities optimized for this method and will provide direct characterization of the short- and intermediate-range structure of ACC synthesized under controlled conditions. Parallel computational work using reverse Monte Carlo methods will allow structural models to be constructed for a more complete analysis of PDF results. NMR spectroscopy, using a variety of single- and double-resonance techniques, will provide information on H and CO3 components, including dynamical properties, and their relationship to stabilizing additives. PDF and NMR results will be complemented by parallel studies using X-ray absorption and FT-IR spectroscopy to allow direct comparison to previous studies. These techniques will be used to follow the transformation of different ACC samples, with specific additives, to crystalline phases under controlled condition (e.g., relative humidity). This work will provide the structural and mechanistic basis for understanding ACC stability, its transformation behavior, and the factors that govern polymorph selection. This new insight will directly benefit researchers in diverse fields, as well as adding to the framework of knowledge for understanding and controlling calcium carbonate formation in natural and engineered systems.

58 GEOSCIENCES↗

Exposing hidden alternative backbone conformations in X-ray crystallography using qFit

Proteins must move between different conformations of their native ensemble to perform their functions. Crystal structures obtained from high-resolution X-ray diffraction data reflect this heterogeneity as a spatial and temporal conformational average. Although movement between natively populated alternative conformations can be critical for characterizing molecular mechanisms, it is challenging to identify these conformations within electron density maps. Alternative side chain conformations are generally well separated into distinct rotameric conformations, but alternative backbone conformations can overlap at several atomic positions. Our model building program qFit uses mixed integer quadratic programming (MIQP) to evaluate an extremely large number of combinations of sidechain conformers and backbone fragments to locally explain the electron density. Here, we describe two major modeling enhancements to qFit: peptide flips and alternative glycine conformations. We find that peptide flips fall into four stereotypical clusters and are enriched in glycine residues at the n+1 position. The potential for insights uncovered by new peptide flips and glycine conformations is exemplified by HIV protease, where different inhibitors are associated with peptide flips in the “flap” regions adjacent to the inhibitor binding site. Our results paint a picture of peptide flips as conformational switches, often enabled by glycine flexibility, that result in dramatic local rearrangements. Our results furthermore demonstrate the power of large-scale computational analysis to provide new insights into conformational heterogeneity. Furthermore, improved modeling of backbone heterogeneity with high-resolution X-ray data will connect dynamics to the structure-function relationship and help drive new design strategies for inhibitors of biomedically important systems.

59 BASIC BIOLOGICAL SCIENCES↗

Development of the IES Plug-and-Play Framework

This report discusses the status of the flexible plug-and-play framework development currently ongoing that aims to integrate Modelica/Dymola with the Risk Analysis and Virtual ENvironment (RAVEN) software in terms of both Functional Mock-Up Interface (FMI)/Functional Mock-Up Unit (FMU) construction and repository structures that aim to ease the sharing and simulation of complex dynamic models. This report aims to provide an overview of all the performed activities resolving around the deployment of methods, software infrastructures, guidelines and workflow for the construction and usage of models, encapsulated using the FMI/FMU protocols and standards. In particular, the report is organized in three main macro-subjects, which are connected to each other: - FMI/FMU adaptors for modelica models - HYBRID repository new structure and open-source deployment - RAVEN FMI/FMU exporting capabilities and Artificial Intelligence (AI)-based analysis acceleration. The first part of the report discusses the FMI/FMU adaptors that have been created within the HYBRID repository to allow users to quickly export models, such as FMUs. Several examples are shown that highlight the step-by-step process of converting an existing Modelica model into an FMU for use within the Dymola platform. Simulation results demonstrate that, while minor differences may occur, the overall control, trends, and solution integrity are maintained between standard Modelica simulation and FMU simulation results. However, it is worth noting that, for small systems, the FMU results have a slower simulation time than the Modelica only simulation. Using this process, a company can provide models that contain proprietary information to entities without disclosing any of the information about the model that could be considered business sensitive. Such an ability would allow institutions to bypass the necessity of “whitewashing” data. In the second part of the report, the new structure of the HYBRID repository is discussed with a major focus on the series of updates that has been completed. These updates include the addition of Modelica system-level regression tests and software quality assurance documentation that ensure that modifications to the Modelica models do not alter system-level model results. The third and final part of the report aims to report the work that has been performed for the deployment of methods and workflows for the construction of RAVEN AI-based models compliant with the FMI/FMU standard. Such development represents the key for the deployment of the concept of “Flexible ecosystem” since it allows for the replacement of high-fidelity modelica models (or any other FMI/FMU compliant model) with RAVEN generated AI surrogate models. Overall, extensive work has been completed on developing FMUs and FMIs from existing models, understanding the requirements and limitations of FMUs, and open-sourcing the HYBRID repository with an integrated regression system.

42 ENGINEERING↗

Development of the IES Plug-and-Play Framework

This report discusses the status of the flexible plug-and-play framework development currently ongoing that aims to integrate Modelica/Dymola with the Risk Analysis and Virtual ENvironment (RAVEN) software in terms of both Functional Mock-Up Interface (FMI)/Functional Mock-Up Unit (FMU) construction and repository structures that aim to ease the sharing and simulation of complex dynamic models. This report aims to provide an overview of all the performed activities resolving around the deployment of methods, software infrastructures, guidelines and workflow for the construction and usage of models, encapsulated using the FMI/FMU protocols and standards. In particular, the report is organized in three main macro-subjects, which are connected to each other: - FMI/FMU adaptors for modelica models - HYBRID repository new structure and open-source deployment - RAVEN FMI/FMU exporting capabilities and Artificial Intelligence (AI)-based analysis acceleration. The first part of the report discusses the FMI/FMU adaptors that have been created within the HYBRID repository to allow users to quickly export models, such as FMUs. Several examples are shown that highlight the step-by-step process of converting an existing Modelica model into an FMU for use within the Dymola platform. Simulation results demonstrate that, while minor differences may occur, the overall control, trends, and solution integrity are maintained between standard Modelica simulation and FMU simulation results. However, it is worth noting that, for small systems, the FMU results have a slower simulation time than the Modelica only simulation. Using this process, a company can provide models that contain proprietary information to entities without disclosing any of the information about the model that could be considered business sensitive. Such an ability would allow institutions to bypass the necessity of “whitewashing” data. In the second part of the report, the new structure of the HYBRID repository is discussed with a major focus on the series of updates that has been completed. These updates include the addition of Modelica system-level regression tests and software quality assurance documentation that ensure that modifications to the Modelica models do not alter system-level model results. The third and final part of the report aims to report the work that has been performed for the deployment of methods and workflows for the construction of RAVEN AI-based models compliant with the FMI/FMU standard. Such development represents the key for the deployment of the concept of “Flexible ecosystem” since it allows for the replacement of high-fidelity modelica models (or any other FMI/FMU compliant model) with RAVEN generated AI surrogate models. Overall, extensive work has been completed on developing FMUs and FMIs from existing models, understanding the requirements and limitations of FMUs, and open-sourcing the HYBRID repository with an integrated regression system.

14 SOLAR ENERGY↗

Probabilistic Multi-Hazard Performance Assessment of Concrete Structures in Nuclear Installations

Concrete structures in nuclear installations are subject to time-dependent degradation mechanisms that can deteriorate their physical and mechanical properties, potentially exacerbating the risk of structural failure under external forces such as a seismic event. Previous research has extensively investigated the seismic response of nuclear concrete structures and the associated risk, as well as their effect on structural components safety margins. However, substantial work is still necessary to incorporate concrete aging effects into such evaluations. In fact, most models in the literature assume pristine concrete conditions and do not account for the impact of aging on the structural components’ fragility curves. This work identifies relevant time-dependent degradation mechanisms and provides simplified models to predict the the evolution of key material properties based on data from the literature. Namely, this work focuses on the aging effects of corrosion, alkali–silica reaction (ASR), and irradiation on reinforced concrete within US Department of Energy (DOE) nuclear facilities and nuclear power plants (NPP) structures. Furthermore, degradation models based on literature data are presented that define the relationship between probabilistic material properties and the concrete’s age. In this work, sampled material properties served as input for a simplified finite element model (FEM) of a critical nuclear structural system, with the output of the FEM being the seismic response for a given ground motion. The results of the FEM were then used within a probabilistic performance assessment with a statistically significant number of samples. The research presented herein addresses the detrimental effects of hazards caused by natural phenomena on deteriorated concrete elements of nuclear installations. This work directly benefits the safety analysis performed on US DOE/ National Nuclear Security Administration (NNSA) nuclear facilities located in areas prone to seismic activity. The results presented herein could aid in the improvement of DOE-STD-1020, the DOE Standard that addresses seismic risk analysis and capacity evaluation in DOE facilities. DOE-STD-1020 refers to the requirements in American Society of Civil Engineers (ASCE) 4-98, now superseded by ASCE 4-16, that shall be met in performing dynamic response analyses and generating in-structure response spectra, provided that such requirements are consistent with the requirements of ASCE/Structural Engineering Institute (SEI) 43-05. Moreover, the results presented herein could also aid in the updating of section C3.1.1. of ASCE 4-16 to account for the effects of aging on the stiffness of reinforced elements and American Concrete Institute (ACI) 349.3R-18, “Report on Evaluation and Repair of Existing Nuclear Safety-Related Concrete Structures.” Ultimately, this work can assist the risk assessment of potential lifetime extension of the existing US commercial nuclear fleet (light water reactors) and the safety analysis of the emerging advanced nuclear reactors. The proposed proof-of-concept methodology employs open-source DOE computational tools and is transferable to commercial software commonly used by engineering firms.

42 ENGINEERING↗

NetFlow Dynamics

NetFlow Dynamics is a web-accessible analysis environment for simulating dynamic flows of materials on model networks. Performing a simulation requires both the NetFlow Dynamics application and a network model which is a description of the structure of the nodes and edges of a network including the flow capacity of each edge and the storage capacity of each node, and the sources and sinks of the material flowing on the network. NetFlow Dynamics consists of databases for storing network models, algorithms to calculate flows on networks, and a GIS-based graphical interface for performing simulations and viewing simulation results. Simulated flows are dynamic in the sense that flows on each edge of the network and inventories at each node change with time and can be out of equilibrium with boundary conditions. Any number of network models could be simulated using Net Flow Dynamics. To date, the models simulated have been models of petroleum infrastructure. The main model has been the National Transportation Fuels Model (NTFM), a network of U.S. oil fields, transmission pipelines, rail lines, refineries, tank farms, and distribution terminals. NetFlow Dynamics supports two different flow algorithms, the Gradient Flow algorithm and the Inventory Control algorithm, that were developed specifically for the NetFlow Dynamics application. The intent is to add additional algorithms in the future as needed. The ability to select from multiple algorithms is desirable because a single algorithm never covers all analysis needs. The current algorithms use a demand-driven capacity-constrained formulation which means that the algorithms strive to use all available capacity and stored inventory to meet desired flows to sinks, subject to the capacity constraints of each network component. The current flow algorithms are best suited for problems in which a material flows on a capacity-constrained network representing a supply chain in which the material supplied can be stored at each node of the network. In the petroleum models, the flowing materials are crude oil and refined products that can be stored at tank farms, refineries, or terminals (i.e. the nodes of the network). Examples of other network models that could be simulated are currency flowing in a financial network, agricultural products moving to market, or natural gas flowing on a pipeline network.

Corbet Jr., Thomas F↗

Extraction of Vibration Data with Imaging

To date, the primary sensing technology used to measure the vibration response has been accelerometers and strain gages mounted directly to the structure and using either wired or, more recently, wireless telemetry. Cost issues with these sensors and the associated data acquisition systems typically limit the numbers that are deployed on in situ structures. Although there are a few structures with larger sensing counts that in some cases exceed over 1000 sensors, more typical numbers range from ten to one hundred sensors resulting in low spatial resolution when they are applied to physically large systems. When one considers that nuclear power plant structures usually have complex geometries, material properties, connectivity and boundary conditions, it is clear these current approaches to vibration measurements can only provide limited information about a system’s dynamics response characteristics. As an alternative, many non-contact measurement technologies have emerged, including point wise measurement methods such as Global Positioning System (GPS), microwave interferometry, and laser Doppler vibrometry (LDV), as well as simultaneous full-field measurement methods such as electronic speckle pattern interferometry, holography interferometry, and muon tomography, some of which can provide high spatial resolution measurements. Among these methods, digital video imaging techniques have emerged as a feasible solution for full-field vibration measurements that provide significantly more detailed dynamic response information because every pixel becomes a measurement point. Furthermore, recent advances in image processing and computer vision algorithms have been successfully used to process video data for experimental and operational modal analysis. Such full-field measurements have the potential to significantly improve many current structural assessment procedures including system identification (modal parameter estimation), structural health monitoring, load reconstruction, model validation, and model updating. Furthermore, more recent full-field imaging techniques can be accomplished with relatively low-cost, commercially-available off-the-shelf cameras. However, these measurement procedures have other limitations that must be considered such as the ability to only measure visibly accessible points on a structure and a more limited dynamic range and bandwidth than can be achieved with accelerometers or strain gages.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Understanding Lithium Solvation and Diffusion through Topological Analysis of First-Principles Molecular Dynamics

The performance of lithium-ion batteries is strongly influenced by the ionic conductivity of the electrolyte, which depends on the speed at which Li ions migrate across the cell and relates to their solvation structure. The choice of solvent can greatly impact, both, the solvation and diffusivity of Li ions. In this work, we present our application of the topological techniques to extract and predict such behavior in the data generated by the first-principles molecular dynamics simulation of Li ions in an important organic solvent -ethylene carbonate. More specifically, we use the scalar topology of the electron charge density field to analyze the evolution of the solvation structures. This allows us to derive a parameter-free bond definition for lithium-oxygen bonds, to provide a quantitative measure for bond strength, and to understand the regions of influence of each atom in the simulation. This has provided new insights into how and under what conditions certain bonds may form and break. As a result, we can identify and, more importantly, predict, unstable configurations in solvation structures. This can be very useful in understanding when small changes to the atoms' movements can cause significantly different bond structures to evolve. Ultimately, this promises to allow scientists to explore lithium ion solvation and diffusion more systematically, with the aim of new insights and potentially accelerating the calculations themselves.

36 MATERIALS SCIENCE↗

On the discretization error of the discrete generalized quantum master equation

The transfer tensor method (TTM) [Cerrillo and Cao, Phys. Rev. Lett. 112 , 110401 (2014)] can be considered a discrete-time formulation of the Nakajima–Zwanzig quantum master equation (NZ-QME) for modeling non-Markovian quantum dynamics. A recent paper [Makri, J. Chem. Theory Comput. 21 , 5037 (2025)] raised concerns regarding the consistency of the TTM discretization, particularly a spurious term at the initial time t = 0. Here, this work presents a detailed analysis of the discretization structure of the TTM, clarifying the origin of the initial-time correction and establishing a consistent relationship between the TTM discrete-time memory kernel K N and the continuous-time NZ-QME kernel $\mathscr{K}$( N Δ t ). This relationship is validated numerically using the spin-boson model, demonstrating convergence of reconstructed memory kernels and accurate dynamical evolution as Δ t → 0. While the TTM provides a consistent discretization, we note that alternative schemes are also viable, such as the midpoint derivative/midpoint integral scheme proposed in Makri’s work. The relative performance of various schemes for either computing accurate $\mathscr{K}$( N Δ t ) from exact dynamics or obtaining accurate dynamics from exact $\mathscr{K}$( N Δ t ) warrants further investigation.

Density-matrix↗

Observation of dynamic atom-atom correlation in liquid helium in real space

Liquid 4 He becomes superfluid and flows without resistance below temperature 2.17 K. Superfluidity has been a subject of intense studies and notable advances were made in elucidating the phenomenon by experiment and theory. Nevertheless, details of the microscopic state, including dynamic atom–atom correlations in the superfluid state, are not fully understood. Here using a technique of neutron dynamic pair-density function (DPDF) analysis we show that 4 He atoms in the Bose–Einstein condensate have environment significantly different from uncondensed atoms, with the interatomic distance larger than the average by about 10%, whereas the average structure changes little through the superfluid transition. DPDF peak not seen in the snap-shot pair-density function is found at 2.3 Å, and is interpreted in terms of atomic tunnelling. The real space picture of dynamic atom–atom correlations presented here reveal characteristics of atomic dynamics not recognized so far, compelling yet another look at the phenomenon.

74 ATOMIC AND MOLECULAR PHYSICS↗

Elucidating the structure of the magnesium aluminum chloride complex electrolyte for magnesium-ion batteries

Non-aqueous Mg-ion batteries offer a promising way to overcome safety, costs, and energy density limitations of state-of-the-art Li-ion battery technology. Here, we present a rigorous analysis of the magnesium aluminum chloride complex (MACC) in tetrahydrofuran (THF), one of the few electrolytes that can reversibly plate and strip Mg. We use ab initio calculations and classical molecular dynamics simulations to interrogate the MACC electrolyte composition with the goal of addressing two urgent questions that have puzzled battery researchers: (i) the functional species of the electrolyte, and (ii) the complex equilibria regulating the MACC speciation after prolonged electrochemical cycling, a process termed as conditioning, and after prolonged inactivity, a process called aging. A general computational strategy to untangle the complex structure of electrolytes, ionic liquids and other liquid media is presented. The analysis of formation energies and grand-potential phase diagrams of Mg–Al–Cl–THF suggests that the MACC electrolyte bears a simple chemical structure with few simple constituents, namely the electro-active species MgCl + and AlCl 4 - in equilibrium with MgCl 2 and AlCl 3 . Knowledge of the stable species of the MACC electrolyte allows us to determine the most important equilibria occurring during electrochemical cycling. We observe that Al deposition is always preferred to Mg deposition, explaining why freshly synthesized MACC cannot operate and needs to undergo preparatory conditioning. Similarly, we suggest that aluminum displacement and depletion from the solution upon electrolyte resting (along with continuous MgCl 2 regeneration) represents one of the causes of electrolyte aging. Finally, we compute the NMR shifts from shielding tensors of selected molecules and ions providing fingerprints to guide future experimental investigations.

25 ENERGY STORAGE↗

Forward-backward multiplicity fluctuation and longitudinal harmonics in high-energy nuclear collisions

In this paper, an analysis method is proposed to study the forward-backward (FB) multiplicity fluctuation in high-energy nuclear collisions, built on the earlier work of Bzdak and Teaney [Phys. Rev. C 87, 024906 (2013)]. The method allows the decomposition of the centrality dependence of average multiplicity from the dynamical event-by-event (EbyE) fluctuation of multiplicity in pseudorapidity. Application of the method to AMPT (A Multi-Phase Transport model) and HIJING (Heavy Ion Jet INteraction Generator) models shows that the long-range component of the FB correlation is captured by a few longitudinal harmonics, with the first component driven by the asymmetry in the number of participating nucleons in the two colliding nuclei. The higher-order longitudinal harmonics are found to be strongly damped in AMPT compared to HIJING, due to weaker short-range correlations as well as the final-state effects present in the AMPT model. Two-particle pseudorapidity correlation reveals interesting charge-dependent short-range structures that are absent in HIJING model. Lastly, the proposed method opens an avenue to elucidate the particle production mechanism and early time dynamics in heavy-ion collisions. Future analysis directions and prospects of using the pseudorapidity correlation function to understand the centrality bias in p + p, p + A, and A + A collisions are discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗