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At least 667 records · Page 37

Electronic properties of the FeSe/STO interface from first-principle calculations

We perform first-principle calculations of the FeSe monolayer on STO with the focus on three central aspects. First, compared to experiment, the bulk lattice constant of FeSe is too small in LDA, PBEsol and Perdew–Burgke–Ernzerhof (PBE) type exchange-correlation (xc) functionals while in bulk SrTiO 3 (STO) LDA over-binds, PBE under-binds and PBEsol agrees best with experiment. Thus, the strain in the FeSe monolayer on STO depends on the xc functional and, especially in the non-magnetic state, is strongly overestimated and best described in PBEsol. In agreement with earlier work, we find that the band structure of the checkerboard antiferromagnetic configuration agrees best with experiment where, in addition, the relative strain on FeSe is best described. Second, our focus is on the crystal structure of the interface itself. The FeSe/STO distance depends weakly on the presence of magnetism and PBE results agree best with recent experimental data. We find that a double TiO 2 -layer below the FeSe relaxes to a structure in disagreement with experimental data. On the other hand, considering the effect of oxygen-vacancies in the single TiO 2 terminated slab within the virtual crystal approximation, in agreement with recent experiment, the FeSe monolayer Ti layer distance increases for a small vacancy concentration (<20%). Third, we investigate the charge-transfer to FeSe due to oxygen-vacancies in STO. Interestingly, we find negligible charge transfer for small concentrations—only above 20% a significant charge transfer is observed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Theoretical substantiation of biological efficacy enhancement for β-delayed particle decay {sup 9}C beam: A Monte Carlo study in combination with analysis with the local effect model approach

Purpose: To improve the efficacy of heavy ion therapy, β-delayed particle decay {sup 9}C beam as a double irradiation source for cancer therapy has been proposed. The authors’ previous experiment showed that relative biological effectiveness (RBE) values at the depths around the Bragg peak of a {sup 9}C beam were enhanced and compared to its stable counterpart {sup 12}C beam. The purpose of this study was to explore the nature of the biological efficacy enhancement theoretically. Methods: A Monte Carlo simulation study was conducted in this study. First a simplified cell model was established so as to form a tumor tissue. Subsequently, the tumor tissue was imported into the Monte Carlo simulation software package GATE and then the tumor cells were virtually irradiated with comparable {sup 9}C and {sup 12}C beams, respectively, in the simulations. The transportation and particle deposition data of the {sup 9}C and {sup 12}C beams, derived from the GATE simulations, were analyzed with the authors’ local effect model implementation so as to deduce cell survival fractions. Results: The particles emitted from the decay process of deposited {sup 9}C particles around a cell nucleus increased the dose delivered to the nucleus and elicited clustered damages around the secondary particles’ trajectories. Therefore, compared to the {sup 12}C beam, the RBE value of the {sup 9}C beam increased at the depths around their Bragg peaks. Conclusions: Collectively, the increased local doses and clustered damages due to the decayed particles emitted from deposited {sup 9}C particles led to the RBE enhancement in contrast with the {sup 12}C beam. Thus, the enhanced RBE effect of a {sup 9}C beam for a simplified tumor model was shown theoretically in this study.

61 RADIATION PROTECTION AND DOSIMETRY↗

Integrating Immersive Visualization in Molten-Salt Reactor Waste Management for Experimental Design and Planning

Molten-salt reactors (MSRs) represent a promising solution for next-generation nuclear energy, offering advantages in safety, fuel efficiency, and waste minimization. However, their liquid-fueled design presents unique challenges for spent fuel management, making post-shutdown waste characterization essential for developing effective strategies. Despite this need, there is a notable absence of visualization platforms specifically tailored to the unique characteristics and analytical requirements of MSR waste management. Existing tools in the nuclear industry are primarily designed for reactor operations or generic data exploration and lack both integration with MSR-specific multiphysics frameworks and the ability to simultaneously visualize time-dependent thermal fields, chemical composition evolution, and radiation distribution patterns. To address these limitations, this paper presents an immersive virtual reality (VR) visualization platform that processes and displays high-fidelity multiphysics simulation output from the Multiphysics Object-Oriented Simulation Environment (MOOSE) framework in real-time, using Unity. The platform visualizes MSR waste characteristics such as nuclide decay, salt cooling, and corrosion by using Exodus II output data and running on a VR headset. It includes a user-friendly interface with features such as visibility toggling, cross-sectional slicing, and time-series animation for exploring simulation data. These capabilities support experimental design, stakeholder engagement, and public communication by making complex reactor behavior more accessible and understandable. By enhancing spatial reasoning and reducing cognitive load, this immersive environment fosters more effective communication and decision-making in MSR waste management.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

The 'Site of Things': Remediation in the Information Age - 18088

More than just a payload, machines now haul data as well. Wood Environment and Infrastructure's maiden voyage into civil engineering automation at the Port Granby Project Long-Term Waste Management Facility demonstrated enormous potential for the remediation industry. The Port Granby Project will relocate approximately 450,000 cubic meters of historic low-level radioactive waste and marginally contaminated soils, located at an existing waste management facility on the shoreline of Lake Ontario, to a new, engineered aboveground mound to be built about a kilometer north of the current site. Sounds simple, right? Just move a bunch of dirt up the road? Hardly, this is marginally contaminated soil situated near Lake Ontario in a beautiful little village an hour east of Toronto. We must relocate safely, meaning limiting the number of staff in the field and efficiently to deliver according to our agreed upon budget and schedule. As if that wasn't enough we were asked to keep track of where each truckload of dirt was excavated from (with a high degree of accuracy), where it was placed in the new engineered disposal facility, how much it weighed and the amount of radioactivity in each load... a virtual chain of custody for each load. Presented is an overview of the Information Technology that supports the Port Granby Project and how the Data Management System (DMS) is being leveraged to make the project safer, more effective and efficient. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Leveraging ARM Data to Improve Models for Predictive Understanding of Energy and Security Challenges

Extreme weather and natural hazards can disrupt the energy sector, affecting demand, generation, transmission, distribution, consumption and operational planning at regional and national scales. These disruptions stem from a broad range of atmospheric phenomena, including winter storms, freezing rain, wet snow loading, severe convection, flooding and landslides, wildfires, prolonged heat, and drought. Many of these same phenomena can also affect national security through impacts to transportation and infrastructure. To support the U.S. Department of Energy (DOE) focus on energy resilience and national security, the Atmospheric Radiation Measurement (ARM) User Facility is uniquely positioned to contribute measurement data, analyses, and modeling frameworks that can significantly improve predictive understanding of these hazards to mitigate their effects. To explore this opportunity, ARM convened a two-part virtual workshop in November 2025. The workshop engaged interdisciplinary experts in atmospheric science, energy systems, modeling, and operations. The goal of the meeting was to engage with these interdisciplinary experts to address three questions: • What are examples of atmospheric processes that represent significant risks to energy security or national security and where are those risks greatest? • What measurements or measurement strategies would improve ARM’s capacity to address these issues? • How can ARM and users of the ARM facility better work with the Energy Exascale Earth System Model (E3SM) and multi-sector modeling communities to apply ARM data to improving E3SM simulations of these phenomena? Participants were asked to submit white papers ahead of the meeting to initiate thinking on these themes and to help organize discussions. Workshop sessions were then organized around themes identified in the white papers. First from the white papers and then through subsequent discussions, workshop participants identified many examples that address the three questions listed above. Participants called out energy system vulnerabilities to weather phenomena such as the impact of freezing rain, strong winds, and excessive heat on power grids. They also noted the effects that weather phenomena could have on energy demand or supply (e.g., through effects of extreme temperatures). They called out security vulnerabilities such as impacts to crops from aerosol-borne pathogens and risks to industry due to melting permafrost in the Arctic. In all, over a dozen meteorological phenomena were linked to energy or security vulnerabilities. For many of the identified phenomena, participants pointed out where ARM was well poised to address issues (e.g., through measurements of cloud microphysics to inform studies of freezing rain) but also noted needs for additional measurements or modified measurement strategies. For example, adaptive scanning of severe weather would be valuable for probing winter storms or severe convection. Participants pointed out the value in integrating external observations with ARM measurements and with applying artificial intelligence (AI) to ARM observation analysis and they advocated for using model simulations to help optimize measurement strategies through Observing System Simulation Experiments (OSSEs). It was clear from the workshop that there are many ways that ARM observations can be used to mitigate energy and security concerns, but meeting participants were also asked to identify what they considered to be the greatest opportunities by ranking issues pertaining to the three workshop questions. This was accomplished through a survey administered to participants between the two virtual sessions. The highest-priority phenomena identified were winter storms, severe convection, and arctic processes. Discussion in the second session, therefore, focused primarily on these three areas, which were most fully developed in exploring ARM opportunities. Nevertheless, it was also clear that ARM has opportunities to contribute to all the identified topics. This report describes the workshop, including input from discussion and white papers (Sections 2 and 3) and a list of priority recommendations (section 4). Many other ideas for ARM contributions are discussed in individual white papers (Appendix D).

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Nucleon Resonance Structure from Exclusive Meson Electroproduction with CLAS

Studies of the nucleon resonance electroexcitation amplitudes in a wide range of photon virtualities offer unique information on many facets of strong QCD behind the generation of all prominent excited nucleon states of distinctively different structure. Advances in the evaluation of resonance electroexcitation amplitudes from the data measured with the CLAS detector and the future extension of these studies with the CLAS12 detector at Jefferson Lab are presented in this paper. For the first time, analyses of $\pi^0p$, $\pi^+n$, $\eta p$, and $\pi^+\pi^-p$ electroproduction off proton channels have provided electroexcitation amplitudes of most resonances in the mass range up to 1.8 GeV and at photon virtualities $Q^2 < 5$ GeV$^2$. Consistent results on resonance electroexcitation amplitudes determined from different exclusive channels validate a credible extraction of these fundamental quantities. Studies of the resonance electroexcitation amplitudes revealed the $N^*$ structure as a complex interplay between the inner core of three dressed quarks and the external meson-baryon cloud. The successful description of the $\Delta(1232)3/2^+$ and $N(1440)1/2^+$ electrocouplings achieved within the Dyson-Schwinger Equation approach under a traceable connection to the QCD Lagrangian and supported by the novel light front quark model demonstrated the relevance of dressed quarks with dynamically generated masses as an active structural component in baryons. Future experiments with the CLAS12 detector will offer insight into the structure of all prominent resonances at the highest photon virtualities, $Q^2 < 12$ GeV$^2$, ever achieved in exclusive reactions, thus addressing the most challenging problems of the Standard Model on the nature of hadron mass, quark-gluon confinement, and the emergence of nucleon resonance structures from QCD. Finally, a search for new states of hadronic matter, the so-called hybrid-baryons with glue as a structural component, will complete the long term efforts on the resonance spectrum exploration.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Investigation of assumptions and approximations in the virtual fields method for a viscoplastic material model

The Virtual Fields Method (VFM) is an inverse technique used for parameter estimation and calibration of constitutive models. Many assumptions and approximations—such as plane stress, incompressible plasticity, and spatial and temporal derivative calculations—are required to use VFM with full-field deformation data, for example, from Digital Image Correlation (DIC). Here, this work presents a comprehensive discussion of the effects of these assumptions and approximations on parameters identified by VFM for a viscoplastic material model for 304L stainless steel. We generated synthetic data from a Finite-Element Analysis (FEA) in order to have a reference solution with a known material model and known model parameters, and we investigated four cases in which successively more assumptions and approximations were included in the data. We found that VFM is tolerant to small deviations from the plane stress condition in a small region of the sample, and that the incompressible plasticity assumption can be used to estimate thickness changes with little error. A local polynomial fit to the displacement data was successfully employed to compute the spatial displacement gradients. The choice of temporal derivative approximation (i.e., backwards difference versus central difference) was found to have a significant influence on the computed rate of deformation and on the VFM results for the rate-dependent model used in this work. Finally, the noise introduced into the displacement data from a stereo-DIC simulator was found to have negligible influence on the VFM results. Evaluating the effects of assumptions and approximations using synthetic data is a critical first step for verifying and validating VFM for specific applications. Finally, the results of this work provide the foundation for confidently using VFM for experimental data.

304L stainless steel↗

Bridging semantics, control specifications and assessment: A library for scalable demand flexibility controls

There is growing recognition that Demand Flexibility (DF) can play a major role in enhancing grid reliability, with building control applications emerging as key enablers for DF. However, the traditional approach to deploying new control applications in buildings, including those for DF, remains largely manual and tailored to individual buildings, making it difficult to scale. While research efforts have explored semantics-driven portability, DF controls specification, and assessment approaches, these initiatives are fragmented and limited in scope. This paper proposes a novel methodology, grounded in design science research, to integrate these elements and create a comprehensive DF controls library for both industry and academia. This approach is applied to develop the Demand FLEXibility controls LIBrary using Semantics (DFLEXLIBS), an extensible open-source library that provides DF controls for HVAC systems in Python. DFLEXLIBS enables portable, easy-to-deploy controls that abstract building-specific data points, facilitating assessment across diverse buildings. DFLEXLIBS features nine different control applications, and it is successfully implemented and tested across four virtual and two real buildings, bridging the gap between semantics-driven portability, DF controls specification, and rigorous performance assessment. Its benefits are measured by a reusability ratio greater than 90% and a functional overlap ratio of around 70% for the most common functions used in the library, significantly reducing time for deploying new controls.

Controls library↗

A comparison of helical and spur external gear machines for fluid power applications: Design and optimization

In this paper we address the problem of determining the relative performance of spur and helical external gear pumps (EGPs) for fluid power applications. Helical EGPs are commonly considered as quieter units than spur ones; however, there is no specific study reported in literature that proves such claim. Similarly, it is hard to find data indicating which design is better in terms of compactness or energy performance. To tackle this problem, a procedure is developed for virtual design optimization of both helical and spur gear EGPs. This includes addressing the two fundamental challenges of the work, parameterizing a generic EGP design and quantifying its performance. By applying this procedure, a genetic algorithm can continue improving from generation to generation, until the pareto optimal set of designs is identified for both helical and spur units. In the comparison of these, the differences between the two configurations will be identified and the fundamental question of this work can be answered; are helical gears ‘better’ than spur gears?

42 ENGINEERING↗

Recent advances in plasma control and physics research in the Large Helical Device

The Large Helical Device (LHD), the largest superconducting helical system in the world, is equipped with advanced heating and diagnostic tools, facilitating plasma control and physics research. Data assimilation was employed for electron temperature control using a real-time Thomson scattering system and real time prediction code. A virtual LHD environment enabled visualization of escaping high-energy tritium ions and demonstrated that these ions impact the rear side of the divertor plate. Pioneering results crucial to plasma control have also been achieved. Real-time wall conditioning using Lithium granule dropping improved bulk ion energy and particle transport while simultaneously enhancing the heavy impurity transport. Progress has also been made in the investigation of turbulence-driven transport. At the confinement bifurcation, ion-scale turbulence decreased, while electron-scale turbulence increased. A change in the anisotropy of turbulent eddies was also observed at the confinement bifurcation. Coexistence of local and non-local turbulence was identified in electron-scale turbulence. Non-local turbulence exhibited the rapid spatial propagation of perturbations throughout the plasma, while local turbulence followed the temperature gradient. A transition between drift-wave turbulence and magnetohydrodynamics (MHD) turbulence was observed with the turbulence minimized at the transition condition. Machine learning analysis was employed to evaluate the temperate and density conditions of this turbulence transition. Then, real-time control of fueling and heating was applied to maintain the turbulence transition condition, improving the energy confinement enhancement factor by 20%. In addition, evidence was obtained for collisionless ion heating by energetic-ion-driven geodesic acoustic modes and MHD bursts. These achievements represent unique contributions to the development of fusion reactors.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

SU-E-T-43: Analytical Model for Photon Peripheral Dose in Radiotherapy Treatments

Purpose: The higher survival rate of radiotherapy patients entails a growing concern on second cancers associated to peripheral doses. Currently, dosimetry of out-of field doses is still under development. Our group has developed a methodology to estimate neutron equivalent dose in organs (1,2). We aimed to propose a model to estimate out-of-field photon doses in isocentric treatments from basic clinical data. Methods: The proposed function models the dose as the sum of leakage and scatter terms. The latter is modeled as a virtual source at the collimator, which suffers from attenuation in air and tissue, corrected by the inverse-square-law. The model was parameterized using experimental measurements with TLD700 chips placed inside an anthropomorphic phantom (6–18MV) irradiated with conformal and modulated techniques in Elekta, Siemens and Varian linacs. This model provides photon dose at a point as a function of clinical parameters as prescription dose/UM, PTV volume, distance to the field edge, height of the MLC leaves and distance from the the MLC to the isocenter. Model was tested against independent measurements (TLD100) for a VMAT treatment on a Elekta. Dose to organs is modeled from dose to points along the head-to-feet axis of the organ of a “standard man” escalated by patient height. Results: Our semi-empirical model depends on 3 given parameters (leakage parameter can be individualized). A novelty of our model, over other models (e.g., PERIDOSE), arises from its applicability to any technique (independently of the number of MU needed to deliver a dose). Differences between predictions and measurements were < 0.005mSv/UM. Conclusion: We have proposed a unique model which successfully account for photon peripheral organ dose. This model can be applied in the day-to-day clinic as it only needs a few basic parameters which are readily accessible.1. Radiother. Oncol. 107:234–243, 2013. 2. Phys. Med. Biol. 57:6167–6191, 2012.

60 APPLIED LIFE SCIENCES↗

KSpaceNavigator (KSN)

Intuitive GUI for manipulating microscope stages, allowing to align crystallographic data with stages, allowing to align crystallographic data with stage coordinates and microscope images. Simulates kinematic diffraction patterns and Kikuchi line patterns. Simulated patterns can be displayed as overlay to actually measured data, allowing manual fingerprinting and angular alignment. Crystallographic data is fed to the program in form of CIF (crystallographic information file) files, which are available from many databases and cover virtually all crystal structure ever reported in any journal. Actual goniometer scales can be linearized by lookup tables, program can be used with any microscope goniometer, double tilt and tilt-rotation type. Software requirements: Win32 platform (XP); Compiler/Version: Borland C++ Builder 5; Type of files: Executable modules; Hardware requirement: PC

Duden, Thomas↗

Coupling of CTF and TRANSFORM using the Functional Mockup Interface

An in-memory coupling between the sub-channel thermal hydraulics code COBRA-TF (CTF), which is included in the Virtual Environment for Reactor Applications (VERA), and the systems code Transient Simulation Framework of Reconfigurable Models (TRANSFORM) was developed in this work. Data exchange is accomplished by using the Functional Mock-Up Interface (FMI), an open standard for coupling dynamic systems models together. The FMI-based coupling necessitated the development of a novel FORTRAN wrapper for communicating with Functional Mock-Up Units. This wrapper will facilitate future FMI-based code couplings with other FORTRAN-based programs. CTF-TRANSFORM is exercised on a simplified Molten Salt Reactor Experiment (MSRE) model in steady-state and transient configurations. The coupled CTF-TRANSFORM model is shown to predict core temperature deltas similar to those available in historical MSRE operational data and is shown to be robust to fast power transients.The coupling paves the way to performing sensitivity and design studies impossible with VERA/CTF alone, in which secondary and tertiary loop operating conditions and design parameters may be perturbed and their impact on the core operating conditions studied.

97 MATHEMATICS AND COMPUTING↗

A SIMULATION BASED APPROACH TO IMPACT ASSESSMENT OF PHYSICAL FAULTS: LARGE COMMERCIAL BUILDING HVAC CASE STUDY

We develop a simulation-based approach to fault impact analysis for a single duct VAV system, and analyze the dynamic and steady-state impact of equipment physical faults on building operation. The simulation model, a virtual testbed, can capture physical faults in the HVAC system of a large commercial building. The model can be utilized for generating data that can then be analyzed to quantify the impact of single or multiple faults. We illustrate the implementation of three physical faults: supply air temperature sensor bias, outdoor air temperature sensor bias, and cooling coil valve stuck. We simulate each fault with several fault intensity levels and at different seasonal operating conditions. Then, we analyze the impact of the above-mentioned faults using the metrics. The results show that the impact of a given physical fault depends on implemented control logic sequence and the seasonal operating conditions.

Chen, Yan↗

State & Local Government Data Centers

This fact sheet summarizes some of the key needs, barriers, and opportunities related to data center management and operations in the state and local government sector.

data center, data center management, local governm↗

AATTENUATION—The Atmospheric Attenuation Model for CSP Tower Plants: A Look-Up Table for Operational Implementation

Attenuation of solar radiation between the receiver and the heliostat field in concentrated solar power (CSP) tower plants can reduce the overall system performance significantly. The attenuation varies strongly with time and the average attenuation at different sites might also vary strongly from each other. If no site specific attenuation data is available, the optimal plant design cannot be determined and rough estimations of the attenuation effect are required leading to high uncertainties of yield analysis calculations. The attenuation is caused mainly by water vapor content and aerosol particles in the lower atmospheric layer above ground. Although several on-site measurement systems have been developed during recent years, attenuation data sets are usually not available to be included during the plant project development. An Atmospheric Attenuation (AATTENUATION) model to derive the atmospheric transmittance between a heliostat and receiver on the basis of common direct normal irradiance (DNI), temperature, relative humidity, and barometric pressure measurements was developed and validated by the authors earlier. The model allows the accurate estimation of attenuation for sites with low attenuation and gives an estimation of the attenuation for less clear sites. However, the site-dependent coefficients of the AATTENUATION model had to be developed individually for each site of interest, which required time-consuming radiative transfer simulations, considering the exact location and altitude, as well as the pre-dominant aerosol type at the location. This strongly limited the application of the model despite its typically available input data. In this manuscript, a look-up table (LUT) is presented which enables the application of the AATTENUATION model at the site of interest without the necessity to perform the according complex radiative transfer calculations for each site individually. This enables the application of the AATTENUATION model for virtually all resource assessments for tower plants and in an operational mode in real time within plant monitoring systems around the world. The LUT also facilitates the generation of solar attenuation maps on the basis of long-term meteorological data sets which can be considered during resource assessment for CSP tower plant projects. The LUTs are provided together with this manuscript as supplementary files. The LUT for the AATTENUATION model was developed for a solar zenith angle (SZA) grid of 1°, an altitude grid of 100 m, 7 different standard aerosol types and the standard AFGL atmospheres for mid-latitudes and the tropics. The LUT was tested against the original version of the AATTENUATION model at 4 sites in Morocco and Spain, and it was found that the additional uncertainty introduced by the application of the LUT is negligible. With the information of latitude, longitude, altitude above mean sea level, DNI, relative humidity (RH), ambient temperature (Tair), and barometric pressure (bp), the attenuation can be now derived easily for each site of interest.

14 SOLAR ENERGY↗

Center for Astrophysics Optical Infrared Science Archive. I. FAST Spectrograph

We announce the public release of 141,531 moderate-dispersion optical spectra of 72,247 objects acquired over the past 25 yr with the FAST Spectrograph on the Fred L. Whipple Observatory 1.5 m Tillinghast telescope. We describe the data acquisition and processing so that scientists can understand the spectra. We highlight some of the largest FAst Spectrograph for the Tillinghast Telescope (FAST) survey programs, and make recommendations for use. The spectra have been placed in a Virtual Observatory–accessible archive and ready for download.

47 OTHER INSTRUMENTATION↗

Quota management in dCache or making a perfectly normal file system normal

dCache (https://dcache.org) is a highly scalable storage system providing location-independent access to data. The data are stored across multiple data servers as complete files presented to the end-user via a single-rooted namespace. From its inception, dCache has been designed as a caching disk buffer to a tertiary tape storage system with the assumption that the latter has virtually unlimited capacity. dCache can also be configured as a disk-only storage system with no tape backend. Owing to the idea that a tape resource is infinite, or purely physically limited by budget considerations, the system has never provided for any restrictions on how much data can be stored on tape. Likewise, in the disk-only configuration, the capacity of the system is only limited by the aggregate disk capacity of the data servers. In a multi-user environment, however, this has become problematic. This presentation will describe the design and implementation of a user- and group-based quota system, that allows to manage tape and disk space allocations, as part of dCache namespace.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗