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At least 775 records · Page 43

IBM Open Science Price - SWAP Gate Challenge

On November 30, 2020, IBM announced an open science price competition aimed at improving the fidelity of a SWAP gate on their 7 qubit Quantum system named ”Casablanca”. The details of the SWAP gate problem was outlined in a Jupyter notebook, which utilizes the IBM developed open source package Qiskit. The participants were allowed to work in teams with up to five people and restricted to only use open source software in solving the problem. Their results were due on April 16, 2021. Our approach to solving the SWAP gate challenge is based on the quantum optimal control techniques implemented in our open source packages Juqbox.jl and Quandary. The results from the optimal control approach is only as good as the accuracy in the description of the quantum system dynamics, characterized by a Hamiltonian model that was provided by IBM. Based on the calibrated control pulses IBM provide for the standard gate set, we developed a reverse engineering approach to calibrate our computational model. Techniques were developed to translate between Qiskit’s pulse representation and the B-spline formulation used in Juqbox and Quandary. The fidelity of the optimized pulse sequences were estimated using Qiskit’s randomized bench marking techniques.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Projecting spatiotemporally explicit effects of climate change on stream temperature: A model comparison and implications for coldwater fishes

Conservation planners and resource managers seek information about how the availability and locations of cold-water habitats will change in the future and how these predictions vary among models. In this work, we used a physical process-based model to demonstrate the implications of climate change for streamflow and water temperature in two watersheds with distinctive flow regimes: the Snoqualmie watershed (WA) and Siletz watershed (OR), USA. Our model incorporated a downscaled ensemble of global climate model outputs and was calibrated with in situ and remotely sensed water temperatures. Furthermore, we compared predictions from our processed-based model to those from a publicly available and widely used statistical model. The process-based model projected greater changes in summer maximum water temperatures for the mixed-rain-snow Snoqualmie watershed than for the rain-dominated Siletz watershed as a result of the near-complete loss of winter snowpack and significant reduction in summer flow in the Snoqualmie watershed expected by the 2080s. Both models projected generally similar future spatial patterns of maximum water temperature in the two rivers, with cool reaches distributed farther upstream and fewer in number. However, the process-based model projected higher spatial heterogeneity in water temperature due to our spatially explicit simulation of streamflow and because we calibrated the model with spatially continuous remotely sensed water temperature data. We used stream temperature projections to assess the vulnerability of Pacific salmon and trout to changes in the spatial distribution of cold-water habitats during August by the 2080s. Results suggest that salmonids may have fewer summertime cold-water habitats in both watersheds. Projected stream warming may further limit particular species and life stages, especially in the Snoqualmie watershed. Our comparison of models highlights the importance of considering what might be gained by using a process-based model for evaluating and prioritizing management actions that mitigate climate impacts on cold-water habitats for stream fishes.

54 ENVIRONMENTAL SCIENCES↗

XCal: model-based approach to X-ray CT spectral calibration

Transmission X-ray computed tomography (CT) is widely used to quantitatively reconstruct 3D objects composed of multiple materials. However, accurate CT reconstruction requires the system to be calibrated to account for the effective X-ray spectrum. Unfortunately, measurement of the effective spectrum is ill-posed, and existing calibration methods require that the system be recalibrated when the system parameters are changed. In this paper, we propose XCal, a multi-energy model-based spectral calibration approach for X-ray CT. The XCal approach models the effective spectrum using a separable physics-based model of the CT system. The model parameters are then estimated by fitting calibration data with known objects at multiple energies. An important advantage of XCal is that it allows the user to change scanner settings, such as the source voltage or X-ray filters, without the need for recalibration. Evaluations on simulated and measured datasets demonstrate that XCal significantly improves the accuracy of the estimated spectrum as compared to existing calibration methods.

Li, Wenrui [Purdue Univ., West Lafayette, IN (Unit↗

Analyzing Stochastic Computer Models: A Review with Opportunities

In modern science, computer models are often used to understand complex phenomena and a thriving statistical community has grown around analyzing them. This review aims to bring a spotlight to the growing prevalence of stochastic computer models-providing a catalogue of statistical methods for practitioners, an introductory view for statisticians (whether familiar with deterministic computer models or not), and an emphasis on open questions of relevance to practitioners and statisticians. Gaussian process surrogate models take center stage in this review, and these, along with several extensions needed for stochastic settings, are explained. The basic issues of designing a stochastic computer experiment and calibrating a stochastic computer model are prominent in the discussion. Instructive examples, with data and code, are used to describe the implementation of, and results from, various methods.

agent based model↗

Climate-extreme modeling framework for sustainable flood management in the Arabian Peninsula

Evaluating extreme precipitation events (EPEs) is essential for building climate-resilient water management strategies, but it remains a major challenge in ungauged basins. Using the 26,070 km 2 Wadi al-Rummah basin in central Saudi Arabia as a case study, we developed an alternative, reliable, cost-effective satellite-based framework that combines empirically derived EPE thresholds, imagery-calibrated 2D hydrodynamic modeling, GRACE water-storage diagnostics, and bias-corrected CMIP6 projections to assess flood hazards and recharge potential under current and future climate scenarios in ungauged basins. The integrated approach and the resulting findings followed four key steps: (1) Identified a 22.5 mm EPE threshold, the 80th percentile of 3-day GPM/IMERG rainfall (2000–2024), aligned with flood-triggering events (Nov 2018: 23–28 mm; Apr, 2023: 42 mm); (2) Developed and calibrated a RiverFlow2D model using Sentinel-2 and PlanetScope imagery for the November 2018 flood, accurately reproducing flood depth and extent (RMSE ≤0.31 m; fuzzy-Dice ≥0.91), and estimating runoff (41 %), infiltration (25 %), and evaporation (34 %); (3) Independently validated the model with the April 2023 event (RMSE ≤0.35 m; fuzzy-Dice ≥0.86); (4) Conducted climate projections (2025–2100) from five bias-corrected NEX-GDDP CMIP6 models that revealed a 34 % increase in EPE intensity under SSP2-4.5 and 48 % under SSP5-8.5 scenarios, relative to 20th-century baselines. Our findings indicate that while intensifying extremes in the 21st century increase flood risk, the results highlight the potential for episodic recharge if effective retention strategies are employed, and offer a transferable model for climate-informed planning in data-scarce arid regions.

CMIP6↗

Establishing a process-structure-property-performance framework for SLS additive manufacturing through integrated multiscale modeling

This study presents a comprehensive suite of high-fidelity computational models that integrate multiscale and multiphysics simulations to capture the full Selective Laser Sintering (SLS) additive manufacturing process—from initial melting and solidification to mechanical response under external loads. Process simulations are linked with mechanical analysis through Representative Volume Elements (RVEs), establishing a process-structure–property-performance framework. The interaction between laser light and polyamide 12 (PA12) powder is modeled, accounting for laser characteristics and the optical, thermal, and geometrical properties of the powder. The heat source is incorporated into a heat transfer model, coupled with crystallization kinetics and densification models to predict material density and crystallinity. The porosity distribution from the densification model and crystallinity interpolated from experimental data are used to construct the RVEs. A multi-mechanism constitutive model is then calibrated using mechanical tests to predict the stress–strain response. Simulation results show good agreement with experimental data in terms of porosity, crystallinity, and mechanical performance when sufficient laser power (62 W or higher) is used. This research supports the inverse design of 3D-printed structures by introducing a high-fidelity framework that combines multiscale and multiphysics modeling with experimental calibration for predictive and performance-driven additive manufacturing.

SLS↗

Toward Complete Characterization: Prospects for Directly Imaging Transiting Exoplanets

High-contrast direct imaging of exoplanets can provide many important observables, including measurements of the orbit, spectra that probe the lower layers of the atmosphere, and phase variations of the planet, but cannot directly measure planet radius or mass. Our future understanding of directly imaged exoplanets will therefore rely on extrapolated models of planetary atmospheres and bulk composition, which need robust calibration. We estimate the population of extrasolar planets that could serve as calibrators for these models. Critically, this population of “standard planets” must be accessible to both direct imaging and the transit method, allowing for radius measurement. We show that the search volume of a direct imaging mission eventually overcomes the transit probability falloff with semimajor axis, so that as long as cold planets are not exceedingly rare, the population of transiting planets and directly imageable planets overlaps. Using current extrapolations of Kepler occurrence rates, we estimate that ∼8 standard planets could be characterized shortward of 800 nm with an ambitious future direct imaging mission like LUVOIR-A and several dozen could be detected at the V band. We show the design space that would expand the sample size and discuss the extent to which ground- and space-based surveys could detect this small but crucial population of planets.

79 ASTRONOMY AND ASTROPHYSICS↗

Machine learning assisted modeling of mixing timescale for LES/PDF of high-Karlovitz turbulent premixed combustion

Accurate modeling of mixing in the transported probability density function (PDF) method remains a great challenge, especially for turbulent premixed combustion under extreme conditions such as high Karlovitz number Ka. Recently, a power-law based mixing timescale model was developed for the large-eddy simulations (LES)/PDF modeling of high-Ka number turbulent premixed flames. It is found in this work that the power-law mixing timescale model is highly sensitive to the model parameters. It is thus critically needed to develop accurate calibration of these model parameters. The empirical specification of the model parameters developed in Zhang et. al. is found to be inadequate for accurate modeling of the mixing timescale. Here, machine learning is introduced as an attractive alternative in this work for the specification of the model parameters. A high-Ka number DNS jet flame is used as the training and validation of the machine learning models. The choices of the input parameters are discussed and compared for the machine learning models. The effect of differential molecular diffusion on mixing is examined by including the effect of the Lewis number in the training of the machine learning models. The performance of different machine learning algorithms is compared for the specification of the mixing model parameters. Overall, excellent performance of the machine learning models is observed for assisting the mixing modeling. The feasibility, interpretability, applicability, generality, and portability of using machine learning are discussed in general to provide a perspective on applying data-driven machine learning for turbulent combustion modeling studies.

42 ENGINEERING↗

A CALPHAD-informed approach to modeling constituent redistribution in Zr-based metallic fuels using BISON

Here, a CALPHAD-informed (Computer Coupling of Phase Diagrams and Thermochemistry) constituent redistribution model was developed for Zr-based metallic fuels and incorporated into the BISON fuel performance code. Three uncertain model parameters associated with β and γ phase kinetics were calibrated using integral test data from U-Zr fuel elements irradiated in Experimental Breeder Reactor II. The calibrated constituent redistribution model was shown to predict the behavior of U-Zr fuels with excellent accuracy. Model predictions for U-Pu-Zr fuels were physically reasonable but less accurate. Reduction of uncertainties in the ternary phase transition temperatures and collection of kinetic data for the ζ phase are expected to improve the model’s ternary predictions. Finally, the new model was coupled to existing thermomechanics models in BISON to simulate irradiation of an entire U-Zr fuel element, demonstrating its ability to accurately predict the behavior of U-Zr fuels with realistic geometries and mesh resolutions at the engineering scale.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Machine learning surrogate for charged particle beam dynamics with space charge based on a recurrent neural network with aleatoric uncertainty

In this work, we develop a machine learning (ML) model with aleatoric uncertainty for the low energy beam transport (LEBT) region of the LANSCE linear accelerator in which we model the transport of a space-charge-dominated 750 keV proton beam through a lattice of 22 quadrupole magnets. Our ML model is developed based on data generated by a Kapchinsky–Vladimirsky (KV) envelope model of beam transport. We show that a recurrent neural network can be used as a dynamical surrogate model for fast prediction of the LEBT beam envelope. Furthermore, we endow the model with the prediction of aleatoric uncertainty and compare three different approaches. We demonstrate that the ML-based uncertainty quantification models are well calibrated and produce good estimates of the regions where the model is less certain about its predictions. This ML framework is a necessary step in the development of a real-time virtual diagnostic tool with uncertainty quantification that can be integrated into more complex downstream tasks (e.g., adaptive control or learning flexible control policies via reinforcement learning) for improved efficiency in beam operations. In future work, we plan to expand on this preliminary study by considering more realistic envelope models that include longitudinal momentum spread and dispersive effects in bending magnets, as well as particle tracking codes with 3D space charge (such as and ). Published by the American Physical Society 2024

43 PARTICLE ACCELERATORS↗

White Paper: Scalable Digital Twin Capabilities for Aging and Surveillance of Engineered Systems

This white paper presents a multi-year initiative to develop practical, secure, and scalable digital twin capabilities for engineered systems in aging and surveillance contexts—an approach pioneered at the National Nuclear Security Administration (NNSA) Lawrence Livermore National Laboratory (LLNL) that maps directly onto the needs and ambitions of the Navy for ship- and fleet-level digital twins. LLNL’s work in building part- and process-level digital twins for advanced manufacturing, with a vision to scale up to entire factory floors and, ultimately, enterprise-wide digital twins, offers an adaptable pathway for the Navy as it seeks to modernize lifecycle management, readiness, and predictive maintenance across ships and fleets. For our application, we integrate physics-based modeling with automated data ingestion, processing, and AI-driven calibration, creating hybrid models that are both interpretable and data responsive. We modernized legacy workflows, established centralized data infrastructure, automated experimental pipelines, and demonstrated end-to-end coupling of accelerated aging data with finite element simulations via optimization and surrogate modeling. The result is a generalizable framework that supports part-level digital twins today and lays the groundwork for future system-level twins suitable for Navy applications.

36 MATERIALS SCIENCE↗

Coarse Woody Debris Decomposition Assessment Tool: Model validation and application

Coarse woody debris (CWD) is a significant component of the forest biomass pool; hence a model is warranted to predict CWD decomposition and its role in forest carbon (C) and nutrient cycling under varying management and climatic conditions. A process-based model, CWDDAT (Coarse Woody Debris Decomposition Assessment Tool) was calibrated and validated using data from the FACE (Free Air Carbon Dioxide Enrichment) Wood Decomposition Experiment utilizing pine ( Pinus taeda ), aspen ( Populous tremuloides ) and birch ( Betula papyrifera ) on nine Experimental Forests (EF) covering a range of climate, hydrology, and soil conditions across the continental USA. The model predictions were evaluated against measured FACE log mass loss over 6 years. Four widely applied metrics of model performance demonstrated that the CWDDAT model can accurately predict CWD decomposition. The R 2 (squared Pearson’s correlation coefficient) between the simulation and measurement was 0.80 for the model calibration and 0.82 for the model validation ( P <0.01). The predicted mean mass loss from all logs was 5.4% lower than the measured mass loss and 1.4% lower than the calculated loss. The model was also used to assess the decomposition of mixed pine-hardwood CWD produced by Hurricane Hugo in 1989 on the Santee Experimental Forest in South Carolina, USA. The simulation reflected rapid CWD decomposition of the forest in this subtropical setting. The predicted dissolved organic carbon (DOC) derived from the CWD decomposition and incorporated into the mineral soil averaged 1.01 g C m -2 y -1 over the 30 years. The main agents for CWD mass loss were fungi (72.0%) and termites (24.5%), the remainder was attributed to a mix of other wood decomposers. These findings demonstrate the applicability of CWDDAT for large-scale assessments of CWD dynamics, and fine-scale considerations regarding the fate of CWD carbon.

54 ENVIRONMENTAL SCIENCES↗

Validation Exercise of a Coarse Finite Element Model of Laser Welds

The objective of this project is to validate low-fidelity models of 304L to 304L stainless steel partial-penetration laser welds for thin sheets. Low-fidelity means that the weld is represented by coarsely meshed element blocks. Here, the hexahedral element size is approx imately half the weld penetration depth. The material behavior of the block is represented by a J2 plasticity model with a Voce hardening function. The source of the data used in this work is an extensive experimental study conducted by Sharlotte Kramer (1528) and published in 2015. Figure 1 shows a cross-section of the weld of interest. The nominal thickness of the sheets is 0.063 in. while the target penetration depth of the weld is in the range of 0.028 to 0.032 in., extending about half the sheet thickness. Uniaxial tension tests provided data for calibration of base material and weld models. Results of two validation geometries were also provided. The principal validation geometry is shown in Fig. 2. It consists of a plate specimen with in-plane dimensions 6 in × 2.875 in loaded in tension. A circular plug with a 1.5 in. diameter was cut from the center of the plate and then welded in place. The details of the welding schedule are given. An important assumption is that the welds in the calibration and validation specimens have similar geometric and material properties as those in the validation tests. The task was to first calibrate models for the base material and the welds and then simulate the validation tests until the point of weld first failure.

36 MATERIALS SCIENCE↗

A numerical study of process complexity in permafrost dominated regions

Numerical modeling of permafrost dynamics requires adequate representation of atmospheric and surface processes, a reasonable parameter estimation strategy, and site-specific model development. The three main research objectives of the study are: (i) to propose a novel methodology that determines the required level of surface process complexity of permafrost models by conducting parameter sensitivity and calibration, (ii) to design and compare three numerical models of increasing surface process complexity, and (iii) to calibrate and validate the numerical models at the Yakou catchment on the Qinghai-Tibet Plateau as an exemplary study site. The calibration was carried out by coupling the Advanced Terrestrial Simulator (numerical model) and PEST (calibration tool). Simulation results showed that (i) A simple numerical model that considers only subsurface processes can simulate active layer development with the same accuracy as other more complex models that include surface processes. (ii) Peat and mineral soil layer permeability, Van Genuchten alpha, and porosity are highly sensitive. (iii) Liquid precipitation aids in increasing the rate of permafrost degradation. (iv) Deposition of snow insulated the subsurface during the thaw initiation period. We have developed and released an integrated code that couples the numerical software ATS to the calibration software PEST. The numerical model can be further used to determine the impacts of climate change on permafrost degradation.

Calibration↗

Validation of material models for puncture of 7075-T651 aluminum plate

Plate puncture simulations are challenging computational tasks that require advanced material models including high strain rate and thermal-mechanical effects on both deformation and failure, plus finite element techniques capable of representing large deformations and material failure. The focus of this work is on the material issues, which require large sets of experiments, flexible material models and challenging calibration procedures. In this study, we consider the puncture of 12.7 mm thick, 7075-T651 aluminum alloy plates by a cylindrical punch with a hemispherical nose and diameter of 12.7 mm. The plasticity and ductile failure models were isotropic with calibration data obtained from uniaxial tension tests at different temperatures and strain rates plus quasi-static notched tension tests and shear-dominated tests described here. Sixteen puncture experiments were conducted to identify the threshold penetration energy, mode of puncture and punch acceleration during impact, The punch was mounted on a 139 kg mass and dropped on the plates with different impact speeds. Since the mass was the same in all tests, the quantity of interest was the impact speed. The axis and velocity of the punch were perpendicular to the plate surface. The mean threshold punch speed was 3.05 m/s, and the mode of failure was plugging by thermal-mechanical shear banding accompanied by scabbing fragments. Application of the material models in simulations of the tests yielded accurate estimates of the threshold puncture speed and of the mode of failure. Time histories of the punch acceleration compared well between simulation and test. Remarkably, the success of the simulations occurred in spite of even the smallest element used being larger than the width of the shear bands.

36 MATERIALS SCIENCE↗

AWSD Reactive Burn Model for High Explosive LX‐14

ABSTRACT The results of an Arrhenius–Wescott–Stewart–Davis (AWSD) reactive flow calibration for the HMX‐based high explosive LX‐14 are presented. The parameters in the AWSD model are calibrated to experimental thermodynamic and gas gun data and to computational results from thermochemical calculations. There is no experimental rate stick data available for LX‐14; therefore, scaled experimental results from other PBX‐based high explosives are used in the calibration to fill this gap in data. Strong agreement is observed between the calibrated AWSD model and experimental data for LX‐14, including validation data that were not used in the calibration procedure. The developed model more accurately describes experimental shock‐to‐detonation results compared to several other reactive flow models for LX‐14 from the literature. The presented results illustrate that the AWSD model is capable of quantitatively describing the reactive burn of LX‐14.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

Bay Area Regional Energy: Network Integrated Commercial Retrofits (BRICR) Project. Final Report

The BRICR project applied large-scale building energy modeling concepts with the aim of reducing the cost of energy efficiency targeting, design, and project development, and measurement of energy savings for energy efficiency programs implemented by local governments that serve small and medium commercial buildings (SMB). The project leveraged the services and resources of existing local government energy programs serving disadvantaged and hard-to-reach SMB customers. In contrast to programs run by utilities, local government programs generally do not have direct access to energy billing records for an entire class of customers in a geographic area, which prior research demonstrated useful for large-scale building energy model baseline development and calibration. , However, local governments are rich in public records that offer important clues about physical attributes and uses that, along with behavior, determine energy use. Relying only on public records, BRICR demonstrated development of credible baseline energy models for 3,792 office, retail, and hotel buildings. Publicly disclosed annual energy use data from a local energy benchmarking program and anonymized data from the Building Performance Database, the nation’s largest dataset about energy-related characteristics of buildings, were utilized to validate and calibrate energy models via an innovative method comparing distributions of energy intensity by fuel type for portfolios of buildings of similar size, vintage, and use. Portfolio calibration does not provide certainty that an energy model fits an individual building; the method is useful when billing data is not accessible – a common situation for researchers, energy service providers and ESCOs, local governments, and any party other than a utility. A software component was developed, the BRICR gem, which automates simulation when relevant data is added or edited by the user to a file saved in the standardized BuildingSync XML schema for energy audit data. The component was demonstrated as a simplified means to generate a mass of energy models corresponding to public records containing basic attributes such as building scale, location, use, year built, and aspect ratio in combination with building energy code prototype data corresponding to use and vintage. The component was also demonstrated as a simplified means to automate energy simulation when attributes are revised; the intention was to enable iterative improvement of the baseline model and energy savings estimates for common energy conservation measures as users revise relevant attributes based on their observations. In the context of institutional change and uncertainty for the participating local government energy programs, 13 whole building retrofits were completed. Impacts were measured by applying the CalTRACK2.0 methods to standardize measurement of normalized metered energy consumption. The GRIDMeter methods of stratified sampling and individual load shape analysis were applied to adjust for impacts of the effect of COVID-19 on retrofitted buildings in the context of all local buildings of similar size and use. Excluding impacts of the pandemic, retrofitted buildings demonstrated between 1.6% and 25.1% reduction in energy use. The project contributed use cases and feedback that helped inform evolution of the software tools and data formats that were combined for the first time in the BRICR project.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Study of Microphonic Effects on the C100 Cryomodule for High Energy Electron Beam Accelerators

The Continuous Electron Beam Accelerator Facility (CEBAF) at Thomas Jefferson National Laboratory (JLab) is a particle accelerator which can accelerate an electron beam to relativistic speeds and apply the beam onto target samples. The C100 superconducting radio frequency (SRF) cavity is the primary accelerating structure of the C100 cryomodule, one of the many cryomodules which compose the CEBAF linear accelerator. SRF cavities are particularly sensitive to internal and external vibrations that can result in a phenomenon called microphonics which degrade the operational stability of a cryomodule. The purpose of this thesis is to investigate the significance of mechanical disturbances on the electromagnetic resonant frequency of a C100 SRF cavity. Knowledge of the mechanical resonance of the cavities and cryomodule sheds light into how these disturbances are most easily realized as deformation which causes radio frequency (RF) detuning. Three studies were conducted: the development and hammer test calibration of a Finite Element Analysis (FEA) model of a C100 cavity, the development and hammer test calibration of an FEA model of a C100 cavity string, and the hammer test of the C100-10R cryomodule at the Cryomodule Test Facility (CMTF). The cavity FEA model was found to accurately predict two modes found in two real cavities in a simply supported configuration. The cavity string FEA model leveraged the calibrated cavity FEA model but was not found to accurately predict the modal behavior of a real cavity string. Even so, the modal behavior of the cavity string inside the C100-10R cryomodule was captured during a hammer test while it was partially assembled. Finally, the C100-10R cryomodule was placed in the CMTF to study RF detuning. The RF detuning spectra during hammer hits and background noise was captured. The results of the hammer testing indicate two strong peaks at low frequencies (9-10 Hz and 22-23 Hz). These two frequencies were found to be nearly coincident to four instances of mechanical resonance found during the hammer testing done on the partially-assembled C100-10R. Because of this, these two modes are believed to contribute to RF detuning of the cryomodule. This test event also included the testing of the effectiveness of a configuration of BNNT canisters designed to act as dampers. While these tests show promising results, the lurking variables render these tests somewhat inconclusive.

Hull, Caleb James↗