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At least 1,171 records · Page 65

Demonstrating the viability of Lagrangian in situ reduction on supercomputers

Performing exploratory analysis and visualization of large-scale time-varying computational science applications is challenging due to inaccuracies that arise from under-resolved data. In recent years, Lagrangian representations of the vector field computed using in situ processing are being increasingly researched and have emerged as a potential solution to enable exploration. However, prior works have offered limited estimates of the encumbrance on the simulation code as they consider “theoretical” in situ environments. Further, the effectiveness of this approach varies based on the nature of the vector field, benefitting from an in-depth investigation for each application area. With this study, an extended version of Sane et al. (2021), we contribute an evaluation of Lagrangian analysis viability and efficacy for simulation codes executing at scale on a supercomputer. We investigated previously unexplored cosmology and seismology applications as well as conducted a performance benchmarking study by using a hydrodynamics mini-application targeting exascale computing. Here, to inform encumbrance, we integrated in situ infrastructure with simulation codes, and evaluated Lagrangian in situ reduction in representative homogeneous and heterogeneous HPC environments. To inform post hoc accuracy, we conducted a statistical analysis across a range of spatiotemporal configurations as well as a qualitative evaluation. Additionally, our study contributes cost estimates for distributed-memory post hoc reconstruction. In all, we demonstrate viability for each application — data reduction to less than 1% of the total data via Lagrangian representations, while maintaining accurate reconstruction and requiring under 10% of total execution time in over 90% of our experiments.

97 MATHEMATICS AND COMPUTING↗

Fe protein docking transduces conformational changes to MoFe nitrogenase active site in a nucleotide-dependent manner

The reduction of dinitrogen to ammonia catalyzed by nitrogenase involves a complex series of events, including ATP hydrolysis, electron transfer, and activation of metal clusters for N 2 reduction. Early evidence shows that an essential part of the mechanism involves transducing information between the nitrogenase component proteins through conformational dynamics. Here, millisecond time-resolved hydrogen-deuterium exchange mass spectrometry was used to unravel peptide-level protein motion on the time scale of catalysis of Mo-dependent nitrogenase from Azotobacter vinelandii. Normal mode analysis calculations complemented this data, providing insights into the specific signal transduction pathways that relay information across protein interfaces at distances spanning 100 Å. Together, these results show that conformational changes induced by protein docking are rapidly transduced to the active site, suggesting a specific mechanism for activating the metal cofactor in the enzyme active site.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Dynamic analysis of the urban-based low-carbon policy using system dynamics: Focused on housing and green space

To systematically manage the energy consumption of existing buildings, the government has to enforce greenhouse gas reduction policies. However, most of the policies are not properly executed because they do not consider various factors from the urban level perspective. Therefore, this study aimed to conduct a dynamic analysis of an urban-based low-carbon policy using system dynamics, with a specific focus on housing and green space. This study was conducted in the following steps: (i) establishing the variables of urban-based greenhouse gases (GHGs) emissions; (ii) creating a stock/flow diagram of urban-based GHGs emissions; (iii) conducting an information analysis using the system dynamics; and (iv) proposing the urban-based low-carbon policy. If a combined energy policy that uses the housing sector (30%) and the green space sector (30%) at the same time is implemented, 2020 CO{sub 2} emissions will be 7.23 million tons (i.e., 30.48% below 2020 business-as-usual), achieving the national carbon emissions reduction target (26.9%). The results of this study could contribute to managing and improving the fundamentals of the urban-based low-carbon policies to reduce greenhouse gas emissions.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

On control of continuous dynamical polysystems in discrete times

This paper considers control systems with a finite number of control parameters, i.e. dynamical polysystems. It is assumed that control switchings can occur only at certain discrete times. Statistical methods in number theory are used to investigate the controllability of these systems. Existence of control switching times is established through analysis of Diophantine equations. The values of control switching times are found through suitable numerical methods. Certain assertions on the controllability of the polysystems of the class under consideration are proved. Some examples are considered.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Direct experimental visualization of the global Hamiltonian progression of two-dimensional Lagrangian flow topologies from integrable to chaotic state

Countless theoretical/numerical studies on transport and mixing in two-dimensional (2D) unsteady flows lean on the assumption that Hamiltonian mechanisms govern the Lagrangian dynamics of passive tracers. However, experimental studies specifically investigating said mechanisms are rare. Moreover, they typically concern local behavior in specific states (usually far away from the integrable state) and generally expose this indirectly by dye visualization. Laboratory experiments explicitly addressing the global Hamiltonian progression of the Lagrangian flow topology entirely from integrable to chaotic state, i.e., the fundamental route to efficient transport by chaotic advection, appear non-existent. This motivates our study on experimental visualization of this progression by direct measurement of Poincaré sections of passive tracer particles in a representative 2D time-periodic flow. This admits (i) accurate replication of the experimental initial conditions, facilitating true one-to-one comparison of simulated and measured behavior, and (ii) direct experimental investigation of the ensuing Lagrangian dynamics. The analysis reveals a close agreement between computations and observations and thus experimentally validates the full global Hamiltonian progression at a great level of detail.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Comparing temperature convergence of shocked thin films of tin and iron to a bulk temperature source

An outstanding challenge in developing a complete equation of state for materials at elevated pressure and temperature is a robust method of determining the bulk temperature state under dynamic conditions. In metals, the determination of bulk temperature states by optical pyrometry is complicated by the small optical depth and thermal conduction effects. These effects lead to observed temperatures differing by 20% or more from the bulk temperature state. In this work, we show the presence of thermal conduction effects in temperature measurements of tin and iron coatings during dynamic compression experiments. We demonstrate that tin, in contrast to iron, coatings can fail to converge to a bulk temperature source over the time scale of the experiment, requiring the experimenter to modify assumptions, design, or analysis. This work bounds thermal transport at shocked conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Observation of D + → η ′ μ + ν μ and First Experimental Study of D + → η ′ ℓ + ν ℓ Decay Dynamics

Using 20.3 fb − 1 of e + e − collision data collected at the center-of-mass energy 3.773 GeV with the BESIII detector, we report the first observation of the semileptonic decay D + → η ′ μ + ν μ with significance of 8.6 σ including systematic uncertainties, and an improved measurement of D + → η ′ e + ν e . The branching fractions of D + → η ′ μ + ν μ and D + → η ′ e + ν e are determined to be ( 1.92 ± 0.2 8 stat ± 0.0 8 syst ) × 10 − 4 and ( 1.79 ± 0.1 9 stat ± 0.0 7 syst ) × 10 − 4 , respectively. The ratio of the two branching fractions is determined to be R μ / e = 1.07 ± 0.1 9 stat ± 0.0 3 syst , which agrees with the theoretical expectation of lepton flavor universality within the standard model. From an analysis of the D + → η ′ ℓ + ν ℓ decay dynamics, the product of the hadronic form factor f + η ′ ( 0 ) and the Cabibbo-Kobayashi-Maskawa matrix element | V c d | is measured for the first time, giving f + η ′ ( 0 ) | V c d | = ( 5.92 ± 0.5 6 stat ± 0.1 3 syst ) × 10 − 2 . The η − η ′ mixing angle in the quark flavor basis is determined to be ϕ P = ( 39.8 ± 0.8 stat ± 0.3 syst ) ° . Published by the American Physical Society 2025

Ablikim, M.↗

Seismic Data Gathering and Validation

Three recent earthquakes in the last seven years have exceeded their design basis earthquake values (so it is implied that damage to SSC’s should have occurred). These seismic events were recorded at North Anna (August 2011, detailed information provided in [Virginia Electric and Power Company Memo]), Fukushima Daichii and Daini (March 2011 [TEPCO 1]), and Kaswazaki-Kariwa (2007, [TEPCO 2]). However, seismic walk downs at some of these plants indicate that very little damage occurred to safety class systems and components due to the seismic motion. This report presents seismic data gathered for two of the three events mentioned above and recommends a path for using that data for two purposes. One purpose is to determine what margins exist in current industry standard seismic soil-structure interaction (SSI) tools. The second purpose is the use the data to validated seismic site response tools and SSI tools. The gathered data represents free field soil and in-structure acceleration time histories data. Gathered data also includes elastic and dynamic soil properties and structural drawings. Gathering data and comparing with existing models has potential to identify areas of uncertainty that should be removed from current seismic analysis and SPRA approaches. Removing uncertainty (to the extent possible) from SPRA’s will allow NPP owners to make decisions on where to reduce risk. Once a realistic understanding of seismic response is established for a nuclear power plant (NPP) then decisions on needed protective measures, such as SI, can be made.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Progressing Analysis of Variable Electric Rates (PAVER) Study

The Progressing Analysis of Variable Electric Rates (PAVER) study analyzed the impact of a range of time-varying electric rates on the performance of a regional electric grid and the resulting costs for participating and non-participating customers. This analysis leveraged and extended the work of PNNL’s Distribution System Operator with Transactive (DSO+T) study. Five different rate designs were included: a flat volumetric energy charge, a typical Time of Use (TOU) rate, a dynamic energy (DE) rate (based on wholesale locational marginal prices), a dynamic energy and capacity (DE+C) rate, and, finally, a Block and Swing (B&S) rate that billed customers based on their average load profile at constant pricing, but used the DE+C dynamic price for load deviations from their average profile. These rates were analyzed in a large-scale co-simulation of an entire regional grid with a customer population representative of the current state. A large fraction (80%) of residential and commercial customers were assumed to participate in these time-varying rates with automatically controlled HVAC, water heaters, electric vehicles, and batteries. This study assumed no industrial sector participation. The DE and DE+C rates saw system peak loads reduced by 6-7%, while the large participation in the TOU rate case saw a significant rebound effect and a resulting peak load increase of >5%. The impacts to the annual and peak system demand impacted system wholesale prices and the overall grid operating costs. This cost structure determined the revenue needed to be collected from customers by each rate design. Participating customers on the DE and DE+C rates (located in one of the modeled DSOs) saw reductions in average annual electricity bills of 11-17% with average increases in monthly bill variation of no more than 13%. At such high participation levels, TOU customers saw 10% higher average annual bills (due to system-wide rebound effects) and average increased monthly bill variation of 16%. Residential owners of large flexible loads (such as electric vehicles) saw larger bill savings (17-20%) when on a fully dynamic rate. The presence of on-site generation (such as rooftop solar) did not appear to appreciably change customer outcomes. Customers on the Block and Swing rate did see 6% lower monthly bill variation (as intended) than the flat rate case, but at the expense of appreciable bill savings, which were only 3%, comparable to the savings seen by non-participants. Given this finding we recommend that additional research be conducted into how best various bill protection mechanisms can balance minimizing customer bill variation with providing financial incentives commensurate with the flexibility customers provide. We also recommend that customer outcomes be explored across a range of regions using current actual customer and system cost data.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

From Ensemble Climate to Ensemble Impacts

Many climate-risk tools rely on ensemble mean projections or endpoint climate snapshots to characterize future hazards. Although convenient for communication, these representations remove the statistical, temporal, and physical information that real infrastructure systems respond to. Infrastructure degradation and failure arise from extremes, sequences, cumulative stress, compound hazards, and nonlinear fragility relationships, none of which survive ensemble averaging or temporal compression. Power-system failure statistics and cascading failure models further show that infrastructure risk is dominated by tail events and path-dependent dynamics rather than by mean conditions. This paper demonstrates why ensemble mean or endpoint-only climate representations are mathematically and physically inconsistent with engineering-grade risk analysis. We outline a model-resolved, time-series-based workflow that preserves extremes, variability, and sequencing by propagating each climate-model realization independently through hazard formation, exposure, fragility, and cascading failure mechanisms. Taking the ensemble of impacts—rather than the ensemble of climate—provides a defensible, physically coherent foundation for infrastructure resilience planning, regulatory compliance, and long-term investment decisions.

54 - ENVIRONMENTAL SCIENCES/GLOBAL CLIMATE CHANGE ↗

Multi-scale approach to the modeling of fission gas discharge during hypothetical loss-of-flow accident in gen-IV sodium fast reactor

The required technological and safety standards for future Gen IV Reactors can only be achieved if advanced simulation capabilities become available, which combine high performance computing with the necessary level of modeling detail and high accuracy of predictions. The purpose of this paper is to present new results of multi-scale three-dimensional (3D) simulations of the inter-related phenomena, which occur as a result of fuel element heat-up and cladding failure, including the injection of a jet of gaseous fission products into a partially blocked Sodium Fast Reactor (SFR) coolant channel, and gas/molten sodium transport along the coolant channels. The computational approach to the analysis of the overall accident scenario is based on using two different inter-communicating computational multiphase fluid dynamics (CMFD) codes: a CFD code, PHASTA, and a RANS code, NPHASE-CMFD. Using the geometry and time history of cladding failure and the gas injection rate, direct numerical simulations (DNS), combined with the Level Set method, of two-phase turbulent flow have been performed by the PHASTA code. The model allows one to track the evolution of gas/liquid interfaces at a centimeter scale. The simulated phenomena include the formation and breakup of the jet of fission products injected into the liquid sodium coolant. The PHASTA outflow has been averaged over time to obtain mean phasic velocities and volumetric concentrations, as well as the liquid turbulent kinetic energy and turbulence dissipation rate, all of which have served as the input to the core-scale simulations using the NPHASE-CMFD code. A sliding window time averaging has been used to capture mean flow parameters for transient cases. The results presented in the paper include testing and validation of the proposed models, as well the predictions of fission-gas/liquid-sodium transport along a multi-rod fuel assembly of SFR during a partial loss-of-flow accident. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Direct Study of Changes in Catalyst Structure-Kinetic Properties During Redox Transitions

The Temporal Analysis of Products (TAP) pulse response methodology is a transient technique that provides the time resolution needed to deconvolve reaction steps from the complex networks typical in industrial catalytic processes. Traditionally, TAP measurements observe gas phase dynamics at the reactor exit but lack direct measurements of changes in the catalyst itself. Recently, a new operando technique was developed that couples gas phase transients to dynamic changes in metal centers with the precise TAP methodology for nanomole titration. Using an industrial CrOx/Al2O3 catalyst used for propane dehydrogenation, we demonstrate the capabilities of this unique device to reveal key catalytic processes: 1) total propane oxidation not associated with chromia centers, 2) reduction of Cr6+ to Cr3+ correlated with selective product formation, and 3) subsequent carbon accumulation. By utilizing incremental pulsing in a diffusion-only transport regime, the spectrokinetic device allows us to resolve detailed changes in catalyst structure, composition, and kinetic function that are otherwise indistinguishable in conventional operando devices. The unification of the TAP methodology with time-resolved spectroscopic measurements offers new and unique insights into the complex kinetic phenomena regulated by solid catalyst surfaces.

03 - NATURAL GAS↗

SU-F-J-20: Commissioning and Acceptance Testing of the C-Rad CatalystHD Surface Imaging System

Introduction: With the increasing use of surface-based, nonionizing image-guided radiotherapy (IGRT) systems, a comprehensive set of clinical acceptance and commissioning procedures are needed to ensure correct functionality and proper clinical integration. Although TG-147 provides a specific set of parameters, measurement methodologies have yet to be described. The aim of this study was to provide a comprehensive overview of the commissioning and acceptance analysis performed for the C-Rad CatalystHD imaging system. Methods and Materials: Methodology for the commissioning and acceptance of the C-Rad CatalystHD imaging system was developed using commercially available clinical equipment. Following TG-147 guidelines, the following tests were performed: integration of peripheral equipment, system drift, static spatial reproducibility and localization accuracy, static end-to-end analysis, static rotational accuracy, dynamic spatial accuracy, dynamic temporal accuracy, dynamic radiation delivery and a comprehensive end-to-end analysis. Results: The field of view (FOV) of the CatalystHD was 105×109×83 cm3 in the lateral, longitudinal and vertical directions. For thermal equilibrium and system drift, a thermal drift of 1.0mm was noted. A 45 min warmup time is recommended if the system has been shut off an extended period of time (>24 hours) before the QA procedure to eliminate any thermal drift. Spatial reproducibility was found to be 0.05±0.03 mm using a rigid phantom. For the static localization accuracy, system agreement with couch shifts was within 0.1±0.1 mm and positioning agreement with kV-CBCT was 0.16±0.10 mm. For static rotational accuracy, system agreement with a high precision rotational stage (0.01 deg precision) was within 0.10±0.07 deg. Dynamic spatial and temporal localization accuracy was found to be within 0.2±0.1 mm. Conclusion: A comprehensive commissioning and acceptance study was performed using commercially available phantoms and in-house methodologies to provide a performance evaluation of the CatalystHD imaging system.

60 APPLIED LIFE SCIENCES↗

An analysis of the spatio-temporal resolution of the immersed boundary method with direct forcing

The immersed boundary method (IBM) with direct forcing is very popular in the simulation of rigid particulate flows. In the IBM, an interaction force is introduced at the interface between fluid and particle in order to approximate the no-slip boundary condition. The interaction force is calculated through dividing the velocity difference (or error) between fluid and particle at the interface by the time step. Here, a dynamic equation for the velocity difference is derived. Additionally, analyses on the dynamic equation provide a few new findings: (i) The interaction force is the solution of a least-squares error problem, with the direct implication that the Lagrangian marker distribution has no effect on the large scale flow structure once the distribution of Lagrangian markers become saturated along the interface (i.e., each marker remains properly correlated with all its neighbors); (ii) The Lagrangian volume-weight is a relaxation factor to control how fast the velocity error decays to the ideal value of zero; (iii) The optimal choice of the Lagrangian volume-weight is the largest value permissible by a stability condition. A comprehensive convergence analysis with regard to the spatial and temporal resolution is presented for the velocity error and also for the shear-stress and surface pressure. In three simple canonical problems, it is analytically and numerically shown that the IBM results converge to the theoretical solutions obtained with precise imposition of no-slip and no-penetration boundary conditions. It is observed that it is not necessary to match the Lagrangian marker volume-weight to that of the local Eulerian cell volume and in fact this matching leads to lower than optimal computational efficiency. However, it is found that extremely high Eulerian grid resolution and small time step have to be used to obtain high precision simulation results. Especially, the time step should be inversely proportional to the particle Reynolds number for low Reynolds number flows. For high frequency oscillation problems, the grid size needs to be reduced by a factor of the square root of the frequency, and the time step to be reduced by a factor of the frequency. The theoretical findings here can be used to alleviate the technical difficulties in simulating non-spherical particles by not requiring the Lagrangian marker distribution to match the Eulerian grids and also in the implementation of IBM on non-uniform Eulerian grids. The present work also provides simple practical guidance on the choice of temporal and spatial resolution so as to control the simulation error a priori.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Dynamic flux surrogate-based partitioned methods for interface problems

Loosely coupled partitioned methods for multiphysics problems treat each subproblem as a separate entity and advance them independently in time. In so doing these methods enable code reuse, increase concurrency and provide a convenient framework for plug-and-play multiphysics simulations. However, mathematically loosely coupled schemes are equivalent to a single step of an iterative solution method, which can compromise their accuracy and stability. We present a new data-driven partitioned method for coupled parametric PDEs that can improve upon the accuracy of traditional loosely coupled methods without incurring a performance penalty. To that end, we replace conventional field transfers across the interface by a surrogate for the dynamics of the interface flux exchanged between the subdomains. To develop this surrogate we apply dynamic mode decomposition to a non-standard staggered-in-time state, comprising the interface flux and small solution patches near the interface. The new approach shifts the main computational burden to an offline training phase, whereas application of the surrogate in the online phase amounts to a single matrix–vector multiplication. In conclusion, we provide stability analysis of the surrogate-based partitioned scheme and include numerical results that demonstrate its potential.

Dynamic mode decomposition (DMD)↗

Statistical analysis of correlations in the x-ray induced Coulomb explosion of iodopyridine

Coulomb explosion imaging is a promising experimental tool to study individual molecules. Here, in this work simulation data for the x-ray induced Coulomb explosion of 2-iodopyridine is analyzed and the involved fragmentation dynamics are described. It is found that particular final ion momenta show correlations that reflect a collision of two atoms during the explosion. Variations of the proton kinetic energies can be associated with variations in the charge build-up time. Covariances of the forces during the explosion can be utilized to simplify the description of the dynamics in reduced dimensionality using only four collective coordinates.

74 ATOMIC AND MOLECULAR PHYSICS↗

Dependence of the rate of LiF ion pairing on the description of molecular interaction

We present an analysis of the dynamics of ion-pairing of Lithium Fluoride (LiF) in aqueous solvent using both detailed molecular simulation as well as reduced models within a Gener- alized Langevin Equation (GLE) framework. We explored the sensitivity of the ion-pairing phenomena to the details of descriptions of molecular interaction, comparing two empirical potentials to explicit quantum based density functional theory. We find quantitative differences in the potentials of mean force for ion-pairing as well as time dependent frictions that lead to variations in the rate constant and reactive flux correlation functions. These details reflect differences in solvent response to ion-pairing between different representations of molecular interaction and influence anharmonicity of the dynamic response. We find that the short time anharmonic response is recovered with a GLE parameterization. Recovery of the details of long time response may require extensions to the reduced model. We show that the utility of using a reduced model leads to a straight forward application of variational transition state the- ory concepts to the condensed phase system. The significance of this is reflected in the analysis of committor distributions and the variation of planar hypersurfaces, leading to an improved understanding of factors that determine the rate of LiF ion-pairing. CJM and GKS are supported by the U.S. Department of Energy‘s (DOE) Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences. Pacific Northwest Na- tional Laboratory (PNNL) is operated for the Department of Energy by Battelle. MDB is grateful for the support of Laboratory Directed Research and Development funding under the auspices of PNNL’s Laboratory Initiative Materials Synthesis and Simulation across Scales (MS3). Additional computing resources were generously allocated by PNNL’s Institutional Computing program. EP acknowledges support from PNNL’s Alternate Sponsored Fellowship program and IMPRS Dres- den.Support to P.J. from the Czech Science Foundation (grant P208/12/G016) and the Academy of Sciences (Praemium Academie award) is gratefully acknowledged.

Pluharova, Eva↗

Approximate entropy analysis for nonlinear beam dynamics

In this paper, we applied an approximate entropy (ApEn) analysis to nonlinear beam dynamics. Due to the presence of strong nonlinear magnets, the degree of chaos in beam motion gradually increases proportionally with its amplitude. Such chaos can be quantitatively characterized with ApEn of beam turn-by-turn readings. ApEn analysis is a technique used to quantify the amount of regularity and the unpredictability of fluctuations with respect to time-series data. The ApEn, when applied as a chaos indicator, can then be used for nonlinear lattice optimization and analysis. The National Synchrotron Light Source II (NSLS-II) electron storage ring lattice was used as an example of a real-world application of our technique. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗