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At least 1,027 records · Page 57

PDFgetN3: Atomic Pair Distribution Functions From Neutron Powder Diffraction Data Using ad hoc Corrections

We describe PDFgetN3, a new software tool for the extraction of PDF from neutron powder diffraction intensity data. We demonstrate its use with constant wavelength neutron data measured at the new powder diffractometer PEARL at the Delft University of Technology (TU), Delft. PDFgetN3 uses an ad hoc data collection protocol similar to PDFgetX3. Here, the quality of the resulting PDFs is assessed by structure refinement and by comparison with established results from synchrotron x-ray scattering.

97 MATHEMATICS AND COMPUTING↗

Reconstructing the reflectivity of liquid surfaces from grazing incidence X-ray off-specular scattering data

The capillary wave model of a liquid surface predicts both the X-ray specular reflection and the diffuse scattering around it. A quantitative method is presented to obtain the X-ray reflectivity (XRR) from a liquid surface through the diffuse scattering data around the specular reflection measured using a grazing incidence X-ray off-specular scattering (GIXOS) geometry at a fixed horizontal offset angle with respect to the plane of incidence. With this approach the entire Q z -dependent reflectivity profile can be obtained at a single, fixed incident angle. This permits a much faster acquisition of the profile than with conventional reflectometry, where the incident angle must be scanned point by point to obtain a Q z -dependent profile. The XRR derived from the GIXOS-measured diffuse scattering, referred to in this paper as pseudo-reflectivity, provides a larger Q z range compared with the reflectivity measured by conventional reflectometry. Transforming the GIXOS-measured diffuse scattering profile to pseudo-XRR opens up the GIXOS method to widely available specular XRR analysis software tools. Here the GIXOS-derived pseudo-XRR is compared with the XRR measured by specular reflectometry from two simple vapor–liquid interfaces at different surface tension, and from a hexadecyltrimethylammonium bromide monolayer on a water surface. For the simple liquids, excellent agreement (beyond 11 orders of magnitude in signal) is found between the two methods, supporting the approach of using GIXOS-measured diffuse scattering to derive reflectivities. Pseudo-XRR obtained at different horizontal offset angles with respect to the plane of incidence yields indistinguishable results, and this supports the robustness of the GIXOS-XRR approach. The pseudo-XRR method can be extended to soft thin films on a liquid surface, and criteria are established for the applicability of the approach.

36 MATERIALS SCIENCE↗

DXRD : a user-friendly suite of two- and multiple-beam dynamical X-ray diffraction programs

The DXRD program suite consisting of a series of dynamical theory programs is introduced for computing dynamical X-ray diffraction from single crystals. Its interactive graphical user interfaces (GUIs) allow general users to make complicated calculations with minimal effort. It can calculate plane-wave Darwin curves of single crystals (or multiple crystals) for both the Bragg and Laue cases, including grazing-incidence diffraction and backward diffraction (with Bragg angles approaching 90°). It is also capable of simulating rocking curves for divergent incident X-ray beams with finite bandwidths. A unique feature of DXRD is that it provides a convenient GUI-based multiple-beam diffraction program that can accurately compute arbitrary N-beam diffraction of any geometry using a universal 4N × 4N matrix method. DXRD also provides a mapping program for plotting all the multiple-beam diffraction lines (monochromator glitches) in the azimuth–energy coordinate system. All these functions make DXRD a convenient and powerful software tool for designing crystal-based synchrotron/X-ray optics (monochromators, analyzers, polarizers, phase plates etc.) and for crystal characterization, X-ray spectroscopy and X-ray diffraction teaching.

Bragg reflection↗

A New Default Colormap for ParaView

ParaView is one of the most prominent software tools for scientific visualization used by scientists around the world. Color is a primary conduit to visually map data to its representation and, thus, enable investigation and interpretation of the data. Colormap selection has a significant impact on the data revealed; its design and selection is a critical aspect of scientific data visualization. A common choice for a user is the program’s default colormap, so careful consideration of this default is consequential. Although the current default colormap in ParaView, a succession of hues from cool blue to warm red, has served the community well, research shows that more nuanced colormap configurations increase discriminability while maintaining other critical metrics. These findings inspire us to revisit and update the default colors in ParaView. Here, in this study, we present a new ParaView default colormap, the criteria and methods of development, and example visualizations and analytic metrics.

97 MATHEMATICS AND COMPUTING↗

Prediction of Regulation Reserve Requirements in California ISO Control Area based on BAAL Standard

This paper presents new methodologies developed at Pacific Northwest National Laboratory (PNNL) to estimate regulation capacity requirements in the California ISO control area. Two approaches have been developed: (1) an approach based on statistical analysis of actual historical area control error (ACE) and regulation data, and (2) an approach based on balancing authority ACE limit control performance standard. The approaches predict regulation reserve requirements on a day-ahead basis including upward and downward requirements, for each operating hour of a day. California ISO data has been used to test the performance of the proposed algorithms. Results show that software tool allows saving up to 30% on the regulation procurements cost .

Etingov, Pavel V.↗

Test-Based Modeling of Photovoltaic Inverter Impact on Distribution Systems

Distributed PV has important effects on overcurrent, overvoltage and islanding protection. These effects are more difficult to analyze because the faulted behavior of PV inverters is less well understood than for rotating machines. Full transient models of the inverter can be accurate, but that approach requires inverter design details and simulation software that doesn’t easily interoperate with utility protection system software. Further, anomalous model behaviors often emerge at different grid conditions, and these are difficult to fix in a proprietary model. Testing provides another approach to characterize inverters, validate models or answer questions of application. This earlier work found major impacts from the inverter design, firmware, operating point and balance-of-system components. Our objective is to characterize PV inverters from black-box testing, leading to standard test reports that could provide parameter sets for widely-implemented models in software tools. The tool vendors can then develop standard inverter models, as they did for rotating machines and exciters. Besides fully detailed transient models, inverters can be represented with steady-state current sources, dynamically controlled current sources or non-linear frequency-dependent black boxes. Type-test data could support the last three kinds of model. Short circuit and sag tests would encompass the basic fault types, reporting the maximum transient and rms currents over all power levels and points-on-wave within four time ranges : 1) 0 to 1 cycles, for close and latch consideration 2) 1 to 4 cycles, for equipment withstand 3) 4 to 30 cycles, for interrupt ratings 4) 30 cycles and beyond, for backup protection analysis Open circuit tests would vary output power and power factor, and report the maximum rms voltage from 1 to 10 cycles after the event. Without models, the type-test data could also provide upper limits on the expected overvoltages and overcurrents.

Wieserman, Laura M.↗

PV Hosting Capacity Estimation: Experiences with Scalable Framework

Hosting capacity is an indication of the amount of solar photovoltaics (PV) that can be hosted in a distribution system without additional changes to infrastructure or oper-ations. This paper presents a framework for estimating the PV hosting capacity at scale. First, we analyze computational, modeling and other key challenges of performing relevant, large-scale simulations, provided along with the experiences and lessons learned. Then, we develop two open-source Python-based software tools to conduct repeatable distribution analyses: the Distribution Integration Solution Cost Options (DISCO) for configuring and analyzing simulations and the Job Automation and Deployment Engine (JADE) for parallelizing jobs on high-performance computing clusters. A case study of hosting capacity estimation for the SMART-DS San Francisco (SFO) 2000+ synthetic feeders, is used to demonstrate the capability of the developed DISCO+JADE framework and tools. The framework and tools can help utilities assess the overall hosting capacity of their service territory, which can help them better plan for the overall upgrade costs to integrate more PV in the future. The experiences are shared to aid the tool users and researchers to conduct relevant studies and research.

distributed energy resources↗

Learning-Based Quantum Compilation: Translating QASM to QIR with CodeBERT

We propose a learning-based approach to quantum compilation by translating OpenQASM to Quantum Intermediate Representation (QIR) using a fine-tuned CodeBERT model. Trained on 10,000 synthetic QASM-QIR pairs, the model captures code semantics while addressing QIR verbosity and the 512-token limit via a custom token compression scheme. Finetuning was performed on the Frontier supercomputer, with results showing syntactic correctness and stable validation loss reduction. Our method moves toward enabling flexible, language-modeldriven quantum software tools. It also introduces syntax error handling and the possibility of incorporating classical control constructs, addressing limitations in existing rule-based compilers like qBraid-QIR. While the current model has been validated on quantum-only circuits, we propose future evaluations on hybrid quantum-classical examples. This poster will provide architecture insights, compression examples, training loss plots, and QIR outputs. Our work highlights the potential for scalable, adaptable compilation in future quantum toolchains.

Afrose, Sharmin [ORNL]↗

Open-Source Suite for Advanced Synchrophasor Analysis

The paper presents the results of the development of the open-source suite of applications for synchrophasor analysis. The suite includes several software tools for oscillation analysis, power plant model validation, and frequency response analysis using synchrophasor measurements. All tools are based on the common framework and data sources. The developed tools have been used by the Bonneville Power Administration and other utilities for synchrophasor analysis. The paper includes several use cases based on the actual system PMU data.

PMU, model validation, Oscillation Modes, Open Sou↗

A New Hands-On Course in Characterization of Wide-Bandgap Devices

As wide-bandgap (WBG) devices and applications move from niche to mainstream, a new generation of engineers trained in this area is critical to continue the development of the field. This paper introduces a new hands-on course in characterization of WBG devices, which is an emerging and fundamental topic in WBG-based techniques. First, the lecture-simulation-experiment format based course structure and design considerations, such as safety, are presented. Then, the necessary facilities to support this hands-on course are summarized, including classroom preparation, software tools, and laboratory equipment. Afterward, the detailed course implementation flow is presented to illustrate the approach of close interaction among lecture, simulation, and experiment to maximize students' learning outcomes. Finally, grading for students and course evaluation by students are discussed, highlighting the findings and potential improvements. Furthermore, detailed course materials are provided via potenntial.eecs.utk.edu/WBGLab for educational use.

42 ENGINEERING↗

State of the Art of Molecular Visualization in Immersive Virtual Environments

Abstract Visualization plays a crucial role in molecular and structural biology. It has been successfully applied to a variety of tasks, including structural analysis and interactive drug design. While some of the challenges in this area can be overcome with more advanced visualization and interaction techniques, others are challenging primarily due to the limitations of the hardware devices used to interact with the visualized content. Consequently, visualization researchers are increasingly trying to take advantage of new technologies to facilitate the work of domain scientists. Some typical problems associated with classic 2D interfaces, such as regular desktop computers, are a lack of natural spatial understanding and interaction, and a limited field of view. These problems could be solved by immersive virtual environments and corresponding hardware, such as virtual reality head‐mounted displays. Thus, researchers are investigating the potential of immersive virtual environments in the field of molecular visualization. There is already a body of work ranging from educational approaches to protein visualization to applications for collaborative drug design. This review focuses on molecular visualization in immersive virtual environments as a whole, aiming to cover this area comprehensively. We divide the existing papers into different groups based on their application areas, and types of tasks performed. Furthermore, we also include a list of available software tools. We conclude the report with a discussion of potential future research on molecular visualization in immersive environments.

97 MATHEMATICS AND COMPUTING↗

Reliability-Informed Economic and Energy Evaluation for Bi-Level Design for Remanufacturing: A Case Study of Transmission and Hydraulic Manifold

Abstract Design for remanufacturing (DfRem) is one attractive strategy that encourages the reuse of a product and extends the product's life cycle. Traditional design processes often only consider product reliability at an early design stage. However, from the perspective of environmental sustainability, it is becoming increasingly important to evaluate the long-term economic and environmental impacts of design decisions during early-stage design. We propose a bi-level DfRem framework consisting of system-level reusability allocation and component-level design tradeoff analysis, considering reliability and product warranty policy. First, a system-level reusability allocation problem aims at a theoretical exploration of the design space where all the components comprising the system are allocated certain reuse rates to achieve target energy savings with minimum cost. Following the theoretical exploration at the system level, a component-level analysis looks at practical design options for each component and trades-off between the overall cost and energy consumption for multiple remanufacturing cycles. Both levels of the framework require modeling component reuse for multiple remanufacturing cycles, which we achieve by using a branched power-law model that provides probabilistic scenarios of reusing the component or replacing it with a new part. We demonstrate the utility of this framework with the case study of an infinitely variable transmission (IVT) used by some agricultural machines manufactured by John Deere and show snapshots of a prototype software tool that we developed for easy use by designers.

Engineering↗

A Combined Computer Vision and Deep Learning Approach for Rapid Drone-Based Optical Characterization of Parabolic Troughs

Optical accuracy is a primary driver of parabolic trough concentrating solar power (CSP) plant performance, but can be damaged by wind loads, gravity, error during installation, and regular plant operation. Collecting and analyzing optical measurements over an entire operating parabolic trough plant is difficult, given the large scale of typical installations. Distant Observer, a software tool developed at the National Renewable Energy Laboratory, uses images of the absorber tube reflected in the collector mirror to measure both surface slope in the parabolic mirror and offset of the absorber tube from the ideal focal point. This technology has been adapted for fast data collection using low-cost commercial drones, but until recently still required substantial human labor to process large amounts of data. A new method leveraging advanced deep learning and computer vision tools can drastically reduce the time required to process images. This new method addresses the primary analysis bottleneck, identifying featureless, reflective mirror corner points to a high degree of accuracy. Recent work has shown promising results using computer vision methods. The combined deep learning and computer vision approach presented here proved highly effective and has the potential to further automate data collection and analysis, making the tool more robust. The method presented in this paper automatically identified 74.3% of mirror corners within 2 pixels of their manually marked counterparts and 91.9% within 3 pixels. This level of accuracy is sufficient for practical Distant Observer analysis within a target uncertainty. A commercial drone collected video of over 100 parabolic trough modules at an operating CSP plant to demonstrate the deep learning and computer vision method's usefulness in processing large amounts of data. These troughs were successfully analyzed using Distant Observer, paired with the new deep learning and computer vision algorithm, and can provide plant operators and trough designers with valuable insight about plant performance, operating strategies, and plant-wide optical error trends.

computer vision↗

Fundamental radiological and geometric performance of two types of proton beam modulated discrete scanning systems

Purpose: The purpose of this investigation was to compare and contrast the measured fundamental properties of two new types of modulated proton scanning systems. This provides a basis for clinical expectations based on the scanned beam quality and a benchmark for computational models. Because the relatively small beam and fast scanning gave challenges to the characterization, a secondary purpose was to develop and apply new approaches where necessary to do so.Methods: The following performances of the proton scanning systems were investigated: beamlet alignment, static in-air beamlet size and shape, scanned in-air penumbra, scanned fluence map accuracy, geometric alignment of scanning system to isocenter, maximum field size, lateral and longitudinal field uniformity of a 1 l cubic uniform field, output stability over time, gantry angle invariance, monitoring system linearity, and reproducibility. A range of detectors was used: film, ionization chambers, lateral multielement and longitudinal multilayer ionization chambers, and a scintillation screen combined with a digital video camera. Characterization of the scanned fluence maps was performed with a software analysis tool.Results: The resulting measurements and analysis indicated that the two types of delivery systems performed within specification for those aspects investigated. The significant differences were observed between the two types of scanning systems where one type exhibits a smaller spot size and associated penumbra than the other. The differential is minimum at maximum energy and increases inversely with decreasing energy. Additionally, the large spot system showed an increase in dose precision to a static target with layer rescanning whereas the small spot system did not.Conclusions: The measured results from the two types of modulated scanning types of system were consistent with their designs under the conditions tested. The most significant difference between the types of system was their proton spot size and associated resolution, factors of magnetic optics, and vacuum length. The need and benefit of mutielement detectors and high-resolution sensors was also shown. The use of a fluence map analytical software tool was particularly effective in characterizing the dynamic proton energy-layer scanning.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Multicriteria optimization of the spatial dose distribution

Purpose: Treatment planning for radiation therapy involves trade-offs with respect to different clinical goals. Typically, the dose distribution is evaluated based on few statistics and dose–volume histograms. Particularly for stereotactic treatments, the spatial dose distribution represents further criteria, e.g., when considering the gradient between subregions of volumes of interest. The authors have studied how to consider the spatial dose distribution using a multicriteria optimization approach.Methods: The authors have extended a stepwise multicriteria optimization approach to include criteria with respect to the local dose distribution. Based on a three-dimensional visualization of the dose the authors use a software tool allowing interaction with the dose distribution to map objectives with respect to its shape to a constrained optimization problem. Similarly, conflicting criteria are highlighted and the planner decides if and where to relax the shape of the dose distribution.Results: To demonstrate the potential of spatial multicriteria optimization, the tool was applied to a prostate and meningioma case. For the prostate case, local sparing of the rectal wall and shaping of a boost volume are achieved through local relaxations and while maintaining the remaining dose distribution. For the meningioma, target coverage is improved by compromising low dose conformality toward noncritical structures. A comparison of dose–volume histograms illustrates the importance of spatial information for achieving the trade-offs.Conclusions: The results show that it is possible to consider the location of conflicting criteria during treatment planning. Particularly, it is possible to conserve already achieved goals with respect to the dose distribution, to visualize potential trade-offs, and to relax constraints locally. Hence, the proposed approach facilitates a systematic exploration of the optimal shape of the dose distribution.

61 RADIATION PROTECTION AND DOSIMETRY↗

SU-E-J-190: Characterization of Radiation Induced CT Number Changes in Tumor and Normal Lung During Radiation Therapy for Lung Cancer

Purpose: To measure CT number (CTN) changes in tumor and normal lung as a function of radiation therapy (RT) dose during the course of RT delivery for lung cancer using daily IGRT CT images and single respiration phase CT images. Methods: 4D CT acquired during planning simulation and daily 3D CT acquired during daily IGRT for 10 lung cancer cases randomly selected in terms of age, caner type and stage, were analyzed using an in-house developed software tool. All patients were treated in 2 Gy fractions to primary tumors and involved nodal regions. Regions enclosed by a series of isodose surfaces in normal lung were delineated. The obtained contours along with target contours (GTVs) were populated to each singlephase planning CT and daily CT. CTN in term of Hounsfield Unit (HU) of each voxel in these delineated regions were collectively analyzed using histogram, mean, mode and linear correlation. Results: Respiration induced normal lung CTN change, as analyzed from single-phase planning CTs, ranged from 9 to 23 (±2) HU for the patients studied. Normal lung CTN change was as large as 50 (±12) HU over the entire treatment course, was dose and patient dependent and was measurable with dose changes as low as 1.5 Gy. For patients with obvious tumor volume regression, CTN within the GTV drops monotonically as much as 10 (±1) HU during the early fractions with a total dose of 20 Gy delivered. The GTV and CTN reductions are significantly correlated with correlation coefficient >0.95. Conclusion: Significant RT dose induced CTN changes in lung tissue and tumor region can be observed during even the early phase of RT delivery, and may potentially be used for early prediction of radiation response. Single respiration phase CT images have dramatically reduced statistical noise in ROIs, making daily dose response evaluation possible.

60 APPLIED LIFE SCIENCES↗

SU-E-T-03: 3D GPU-Accelerated Secondary Checks of Radiation Therapy Treatment Plans

Purpose: Redundant treatment verifications in conformal and intensity-modulated radiation therapy techniques are traditionally performed with single point calculations. New solutions can replace these checks with 3D treatment plan verifications. This work describes a software tool (Mobius3D, Mobius Medical Systems) that uses a GPU-accelerated collapsed cone algorithm to perform 3D independent verifications of TPS calculations. Methods: Mobius3D comes with reference beam models for common linear accelerators. The system uses an independently developed collapsed cone algorithm updated with recent enhancements. 144 isotropically-spaced cones are used for each voxel for calculations. These complex calculations can be sped up by using GPUs. Mobius3D calculate dose using DICOM information coming from TPS (CT, RT Struct, RT Plan RT Dose). DVH-metrics and 3D gamma tests can be used to compare both TPS and secondary calculations. 170 patients treated with all common techniques as 3DCFRT (including wedged), static and dynamic IMRT and VMAT have been successfully verified with this solution. Results: Calculation times are between 3–5 minutes for 3DCFRT treatments and 15–20 for most complex dMLC and VMAT plans. For all PTVs mean dose and 90% coverage differences are (1.12±0.97)% and (0.68±1.19)%, respectively. Mean dose discrepancies for all OARs is (0.64±1.00)%. 3D gamma (global, 3%/3 mm) analysis shows a mean passing rate of (97.8 ± 3.0)% for PTVs and (99.0±3.0)% for OARs. 3D gamma pasing rate for all voxels in CT has a mean value of (98.5±1.6)%. Conclusion: Mobius3D is a powerful tool to verify all modalities of radiation therapy treatments. Dose discrepancies calculated by this system are in good agreement with TPS. The use of reference beam data results in time savings and can be used to avoid the propagation of errors in original beam data into our QA system. GPU calculations permit enhanced collapsed cone calculations with reasonable calculation times.

60 APPLIED LIFE SCIENCES↗

SU-E-T-50: Automatic Validation of Megavoltage Beams Modeled for Clinical Use in Radiation Therapy

Purpose: To automatically validate megavoltage beams modeled in XiO™ 4.50 (Elekta, Stockholm, Sweden) and Varian Eclipse™ Treatment Planning Systems (TPS) (Varian Associates, Palo Alto, CA, USA), reducing validation time before beam-on for clinical use. Methods: A software application that can automatically read and analyze DICOM RT Dose and W2CAD files was developed using MatLab integrated development environment.TPS calculated dose distributions, in DICOM RT Dose format, and dose values measured in different Varian Clinac beams, in W2CAD format, were compared. Experimental beam data used were those acquired for beam commissioning, collected on a water phantom with a 2D automatic beam scanning system.Two methods were chosen to evaluate dose distributions fitting: gamma analysis and point tests described in Appendix E of IAEA TECDOC-1583. Depth dose curves and beam profiles were evaluated for both open and wedged beams. Tolerance parameters chosen for gamma analysis are 3% and 3 mm dose and distance, respectively.Absolute dose was measured independently at points proposed in Appendix E of TECDOC-1583 to validate software results. Results: TPS calculated depth dose distributions agree with measured beam data under fixed precision values at all depths analyzed. Measured beam dose profiles match TPS calculated doses with high accuracy in both open and wedged beams. Depth and profile dose distributions fitting analysis show gamma values < 1. Relative errors at points proposed in Appendix E of TECDOC-1583 meet therein recommended tolerances.Independent absolute dose measurements at points proposed in Appendix E of TECDOC-1583 confirm software results. Conclusion: Automatic validation of megavoltage beams modeled for their use in the clinic was accomplished. The software tool developed proved efficient, giving users a convenient and reliable environment to decide whether to accept or not a beam model for clinical use. Validation time before beam-on for clinical use was reduced to a few hours.

60 APPLIED LIFE SCIENCES↗