Experimental Validation of an Iterative Learning-Based Flight Trajectory Optimizer for an Underwater Kite
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Automation & Control Systems↗
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Development of an Unmanned Mobile Current Turbine Platform: Preprint
The design and development of a prototype unmanned mobile floating platform, equipped with a custom low-flow marine current turbine for autonomously seeking and harnessing tidal/coastal currents is described. The platform is an unmanned surface vehicle in the form of a catamaran with two electric outboard motors and capabilities for autonomous navigation. An undershot water wheel, aided by a custom flow concentrator, has been selected as the basic design for the marine current turbine, which is mounted on the stern of the unmanned surface vehicle platform. The concept of operation is that the platform would navigate to a designated marine current resource, autonomously anchor at the location, align itself in the current and deploy the current turbine using a custom cable-lift deployment mechanism. As the turbine harnesses the local current, an onboard power-take-off device converts the harnessed mechanical energy to electricity which is stored in onboard batteries. Considerations of deployment in tidal and coastal waters required obtaining the necessary environmental permits for conducting in-water testing; developing required mitigation measures in protecting local wildlife and their habitats; and identifying potential in-water test sites and surveying them for their suitability in terms of the current resource, bottom type, water depth, and local boat traffic. The design and development of the turbine and the results of initial in-water testing are discussed. The potential for scaling up the system for extended capacity is presented.
ENGINEERING,TIDAL AND WAVE POWER↗
Understanding atom probe’s analytical performance for iron oxides using correlation histograms and ab initio calculations
Abstract Field evaporation from ionic or covalently bonded materials often leads to the emission of molecular ions. The metastability of these molecular ions, particularly under the influence of the intense electrostatic field (10 10 Vm −1 ), makes them prone to dissociation with or without an exchange of energy amongst them. These processes can affect the analytical performance of atom probe tomography (APT). For instance, neutral molecules formed through dissociation may not be detected at all or with a time of flight no longer related to their mass, causing their loss from the analysis. Here, we evaluated the changes in the measured composition of FeO, Fe 2 O 3 and Fe 3 O 4 across a wide range of analysis conditions. Possible dissociation reactions are predicted by density-functional theory calculations considering the spin states of the molecules. The energetically favoured reactions are traced on to the multi-hit ion correlation histograms, to confirm their existence within experiments, using an automated Python-based routine. The detected reactions are carefully analyzed to reflect upon the influence of these neutrals from dissociation reactions on the performance of APT for analysing iron oxides.
74 ATOMIC AND MOLECULAR PHYSICS↗
Integrated edge-to-exascale workflow for real-time steering in neutron scattering experiments
We introduce a computational framework that integrates artificial intelligence (AI), machine learning, and high-performance computing to enable real-time steering of neutron scattering experiments using an edge-to-exascale workflow. Focusing on time-of-flight neutron event data at the Spallation Neutron Source, our approach combines temporal processing of four-dimensional neutron event data with predictive modeling for multidimensional crystallography. At the core of this workflow is the Temporal Fusion Transformer model, which provides voxel-level precision in predicting 3D neutron scattering patterns. The system incorporates edge computing for rapid data preprocessing and exascale computing via the Frontier supercomputer for large-scale AI model training, enabling adaptive, data-driven decisions during experiments. This framework optimizes neutron beam time, improves experimental accuracy, and lays the foundation for automation in neutron scattering. Although real-time experiment steering is still in the proof-of-concept stage, the demonstrated potential of this system offers a substantial reduction in data processing time from hours to minutes via distributed training, and significant improvements in model accuracy, setting the stage for widespread adoption across neutron scattering facilities and more efficient exploration of complex material systems.
97 MATHEMATICS AND COMPUTING↗
Ultra High Performance Liquid Chromatography with Quadrupole Time-of-Flight Mass Spectrometry and Fisher Ratio Analysis for Discovery-Based Analysis
The ability to discover minute differences between samples or sample classes for ultrahigh performance liquid chromatography coupled to quadrupole time-of-flight mass spectrometry (UHPLC-QTOF) can be a challenging endeavor especially when these differences are not known a priori. Indeed a typical UHPLC-QTOF analysis time of ~15 minutes can generate over 4 gigabytes of information for a single sample. Implementation of chemometrics such as Fisher ratio (F-ratio) analysis will allow the analyst to quickly and precise probe the chemical differences between different samples or sample classes. F-ratio analysis can be used to find sample or sample class distinguishing compounds reducing the 5 gigabytes of information into a simple, yet informative hit list. Moreover through combinatorial rearrangement, it is possible to determine a F-ratio threshold to separate the real and non-real hits. The F-ratio software presented herein is a semi-automated algorithm that processes the raw, exported .csv files from the SCIEX 500R QTOF in as little as 30 seconds. While further research is needed to modify and perfect the software to deal with high resolution mass spectra precise to 0.0001 Daltons, the current software, precise to 0.1 Da, is able to find significant chemical differences despite some of them being at extremely low concentrations nearing the limit of detection.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
The Kokkos Ecosystem [Brief]
In 2016/2017, the field of High-Performance Computing (HPC) entered a new era driven by fundamental physics challenges to produce ever more energy and cost-efficient processors. Since the convergence on the Message-Passing Interface (MPI) standard in the mid-1990s, application developers enjoyed a seemingly static view of the underlying machine — that of a distributed collection of homogeneous nodes executing in collaboration. However, after almost two decades of dominance, the sole use of MPI to derive parallelism acted as a limiter to improved future performance. While MPI is widely expected to continue to function as the basic mechanism for communication between compute nodes for the immediate future, additional parallelism is required on the computing node itself if high performance and efficiency goals are to be realized. When reviewing the architectures of the top HPC systems today, the change in paradigm is clear: the compute nodes of the leading machines in the world are either powered by many-core chips with a few dozen cores each, or use heterogeneous designs, where traditional CPUs marshal work to massively parallel compute accelerators which has as many as 200,000 processing threads in flight simultaneously. Complicating matters further for application developers, each processor vendor has its own preferred way of writing code for their architecture.The Kokkos EcoSystem was released by Sandia in 2017 to address this new era in HPC system design by providing a vendor independent performance portable programming system for scientific, engineering, and mathematical software applications written in the C++ programming language. Using Kokkos, application developers can be more productive because they will not have to create and maintain separate versions of their software for each architecture, nor will they have to be experts in each architecture's peculiar requirements. Instead, they will have a single method of programming for the diverse set of modern HPC architectures. While Kokkos started in 2011 as a programming model only, it soon became clear that complex applications needed more. It is also critical to have a portable mathematical functions and developers need tools to debug their applications, gain insight into the performance characteristics of their codes and tune algorithm performance parameters through automated processes. The Kokkos EcoSystem addresses those needs through its three main components: the Kokkos Core programming model, the Kokkos Kernels math library, and the Kokkos Tools project.
97 MATHEMATICS AND COMPUTING↗
Use of Fisher's Ratio assisted multivariate curve resolution- alternating least squares for discovery-based analysis using ultrahigh pressure liquid chromatography-high resolution mass spectrometry
Non-targeted analysis of complex chemical mixtures can be difficult considering the convoluted nature of the matrix and the potential unknown chemical differences between samples or classes of samples. Ultrahigh pressure liquid chromatography coupled to quadrupole time-of-flight mass spectrometry (UHPLC-QTOF) is an ideal technique to probe chemical differences for a wide variety of samples. While UHPLC-QTOF can discover minute chemical differences down to low part per billion (ppb) concentrations with a high degree of confidence, the application of high-resolution mass spectrometry can yield massive amounts of information (∼ 10 gb per sample) that cannot be analyzed manually. Therefore, the application of chemometric techniques is mandatory for the interrogation of complex samples. Fisher's ratio (FR) assisted multivariate curve resolution-alternating least squares (MCR-ALS) was used to the discover and identify the chemical differences between two classes of materials: 1) a pond water matrix and 2) the matrix spiked with a pharmaceutical standard mix containing 17 compounds. Thirteen of the seventeen spiked compounds were discovered using FR analysis, and then five were successfully deconvoluted using MCR-ALS wherein the number of curves chosen were automatically determined using singular value decomposition (SVD). In conclusion, the use of an automated FR assisted MCR-ALS will aid in discovering trace levels of chemical components without the need for the researcher to provide potentially biased input which will aid in non-targeted workflow.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Evaluating the feasibility of LA-ICP-TOF-MS for the analysis of environmental particle collections
Laser ablation-inductively coupled plasma-time-of-flight-mass spectrometry (LA-ICP-TOF-MS) was employed to rapidly analyze environmental particle samples collected using aerosol contaminate extractors (ACE). The ACE particle collectors were placed at various distances (0.5, 1.3, and 4.5 km) from a source that released Ru-bearing particles. Samples for measurement were then generated (as sub-samples) from the ACE collection plates via particle “lift off” with gunshot residue (GSR) tabs. The LA-ICP-TOF-MS method was employed such that 10+ samples could be analyzed in a single unattended analytical session. A 3 × 1 mm area of individual GSR tab samples were analyzed in less than 30 minutes. This provided spatially resolved elemental and isotopic measurements of the particulate content and confirmed the presence of Ru-bearing particles within the complex background environmental particle loading. As anticipated, measurements showed collectors closest to the source had the highest concentration of the released Ru-bearing particles, while all collectors, regardless of distance, contained similar levels of background particles (e.g., Fe and Sr). Sequential scanning electron microscopy – automated particle analysis (SEM-APA) and LA-ICP-TOF-MS analysis was employed for method validation and a demonstration of the multi-modal approach. The same 2-dimensional region was analyzed by both methods and the particles identified via SEM-APA were also detected using LA-ICP-TOF-MS, with 100% accuracy. Overall, LA-ICP-TOF-MS demonstrated its utility for rapid elemental and isotopic particle analysis from environmental air samples.
Manard, Benjamin T. [Oak Ridge National Laboratory↗
Evaluating the Effectiveness of a Detection and Deterrent System in Reducing Golden Eagle Fatalities at Operational Wind Facilities
The Renewable Energy Wildlife Institute (REWI) was appointed as the prime awardee of DOE award number DE-EE0007883 to lead a team of scientists, wind developers, and technology manufacturers toward the overarching goal of evaluating the effectiveness of the current DTBird system in minimizing the risk of golden eagles (Aquila chrysaetos) and other large soaring raptors from approaching the rotor-swept zone (RSZ) of operating wind turbines. As part of this goal, the team set out to 1) quantify the expected reduction in collision risk for golden eagles from operation of the detection and deterrence modules in a manner that supports the approach used by the U.S. Fish and Wildlife Service (USFWS) to assess and credit facility operators for their efforts to minimize predicted collision fatalities and 2) provide information to help improve the technology to maximize its effectiveness. DTBird is an automated detection and audio deterrent system created by the Spanish company Liquen, designed to discourage birds from entering the RSZ of spinning wind turbines. The system uses cameras to automatically detect airborne targets of interest, records each such event in an online database, and triggers a warning signal (loud sound) if the tracked object has moved close to the turbine. If the object moves even closer to the RSZ, a more aggressive dissuasion signal is broadcast. To meet our objectives, the team conducted a two-year experiment at the Goodnoe Hills wind facility in Washington state, in which 14 turbines were outfitted with DTBird units. Daily, each DTBird-equipped turbine was randomly assigned to a control or treatment group. Treatment turbines operated with DTBird running as intended—broadcasting warning or deterrent signals when DTBird detected a target within range. On control turbines, no sound signals were broadcast if a moving target triggered the DTBird system. The team also flew unmanned aerial vehicles (UAVs) designed to coarsely mimic the general size, weight, and coloration of golden eagles in programmed flight transects across DTBird detection ranges to quantify DTBird’s ability to detect intended targets and to evaluate factors that influence the probability of detection and DTBird’s response distances. Additionally, the team evaluated the behavioral responses of in situ eagles exposed to spinning turbines alone (visual and sound influences) versus spinning turbines plus broadcasted DTBird audio deterrents, to estimate the effectiveness of deterrence by the DTBird system. The data and results from these investigations were combined with those from a pilot study conducted at the Manzana Wind Power Project in California to better evaluate DTBird’s effectiveness across different landscapes.
17 WIND ENERGY↗
Lightning and Radar Measures of Mixed-Phase Updraft Variability in Tracked Storms during the TRACER Field Campaign in Houston, Texas
Properties of 7488 thunderstorms are summarized for June–September 2022 during the Tracking Aerosol Convection Interactions Experiment (TRACER) field campaign Houston, Texas, using polarimetric weather radar and VHF 3D Lightning Mapping Array data. Automated tracking of storms linked each instrument’s measurements to a data-defined, time-evolving storm footprint. Within each storm, the depth and magnitude of episodic columns of radar differential reflectivity and specific differential phase quantified the prevalence of updrafts that activated mixed-phase precipitation pathways. Lightning measurements further distinguished the degree of rimed precipitation formation: the fraction of tracks with lightning varied from day to day and cells with lightning had stronger polarimetric columns. Track-level correlation of the lightning flash rate with radar polarimetric measures had substantial spread, showing that lightning provides an additional signal of mixed-phase precipitation processes that can complement future studies of thermodynamic and aerosol controls on cloud microphysics in the Houston region.
54 ENVIRONMENTAL SCIENCES↗
Best practices in software development for robust and reproducible geoscientific models based on insights from the Global Carbon Budget's dynamic vegetation models
Computational models play an increasingly vital role in scientific research by enabling the numerical simulation of complex processes. Such models are also fundamental in geosciences. For instance, they offer critical insights into the impacts of global change on the Earth system today and in the future. Beyond their value as research tools, models are also software products and should therefore adhere to certain established software engineering standards. However, scientists are rarely trained as software developers, which can lead to potential deficiencies in software quality like unreadable, inefficient, or erroneous code. The complexity of models, coupled with their integration into broader workflows, also often makes it challenging to reproduce results, evaluate processes, and build upon them. In this paper, we review the state and current practices of the development processes of the state-of-the-art land surface models used by the Global Carbon Budget. We combine the experience of modelers from the respective research groups with the expertise of software engineers from tech companies to outline key principles and tools for improving software quality in research. We explore four main areas: (1) model testing and validation, (2) scientific, technical, and user documentation, (3) version control, continuous integration, and code review, and (4) the portability and reproducibility of workflows. Our review reveals that while modeling communities are incorporating many best practices, significant room for improvement remains in areas such as automated testing, automated documentation, and reproducibility. Therefore, we here identify and promote essential software engineering practices, including numerous examples of practices from within the community that can serve as guidelines for other models and could help streamline processes across the entire community. We conclude with an open-source example implementation of these principles, demonstrating portable and reproducible data flows, a continuous integration setup, and web-based visualizations. This example may serve as a practical resource for model developers, users, and all scientists engaged in scientific programming.
Gregor, Konstantin [Technical Univ. of Munich (Ger↗