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sourcePy

Pollutant source identification techniques (of which there are many variations) are either locked behind researchers writing their own code for each use case or GUI platforms that are easy to use but inflexible and opaque. The Python package sourcePy brings together many of the pollutant source identification algorithms, giving the user full control out of the box. It aims to create a platform for source identification experiments where the full analysis from beginning to end can be done in Python, with a level of specificity in design that isn't available in the GUI options. sourcePy provides users with a few key features: -A Python interface with HYSPLIT, which can be used to generate trajectories and concentration plumes -Several Python classes which standardize the preparation and processing of data related to source identification experiments -Example scripts and notebooks that allow even new python users to get started with their own experiments quickly -Visualization methods

Arseneau, Isaac [Oak Ridge National Laboratory (OR↗

UT-GOM2-1 Hydrate Pressure Coring Expedition (Chapter 2. Expedition Methods)

This chapter documents the procedures and methods employed by the UT-GOM2-1 Expedition on the Helix D/V Q-4000 vessel; dockside at the demobilization dock, InterMoor, Port Fourchon, LA; and during subsequent limited shore-based analyses. Dockside analyses reported here include continued pressure core logging, curation, quantitative degassing, gas analysis, and mud lab activities. The limited shore-based analyses reported here include initial core scanning and core description at Ohio State University, smear slide and visual descriptions at the University of New Hampshire, and geochemical analyses at the University of Washington. All work discussed was completed between June and September 2017. Future shore-based analyses of UT GOM2-01 results will be described in separate individual publications. This expedition report is modeled after the reporting style of the International Ocean Discovery Program (IODP). The methods used during the expedition were designed to conform to IODP protocols as much as possible.

03 NATURAL GAS↗

End-Use Savings Shapes Measure Documentation: Window Film

This documentation focuses on a single end-use savings shape measure - window film. The window film studied in this analysis, called solar control film, is a passive retrofit solution for windows that does not involve window replacement. This type of film is composed of transparent, tinted, or metalized laminated polyester layers and can be attached to an existing window surface (either on the exterior or interior side of the window). The properties of the window film are designed to shift the thermal and optical performances of the overall glazing system in order to serve various needs the customer would have (e.g., heat, glare). While the practical goal of purchasing and installing a window film varies widely in the real market, this study only focuses on the goal of energy savings, and highlighting the corresponding emissions. Other important aspects that customers typically consider include visual comfort, privacy, aesthetics, ultraviolet protection, etc. Thus, in practice, customers often choose a window film product not only to save energy (or cost) but also to mitigate issues around glare, excessive light, daytime privacy, or inconsistent appearance of the building. Window film products that were modeled in this analysis significantly reduced the solar heat gain coefficient of the overall glazing system, resulting in better energy savings for buildings in hot climate regions. However, significantly reducing the solar heat gain coefficient that can block unfavorable heat during the summer can actually harm blocking favorable heat during the winter. By applying window films on a stock of buildings covering various load and weather conditions, this analysis highlights when (e.g., time of day) and where (e.g., geospacial location) we can save energy with window films.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Monte Carlo capabilities of the SCALE code system

SCALE is a broadly used suite of tools for nuclear systems modeling and simulation that provides comprehensive, verified and validated, user-friendly capabilities for criticality safety, reactor physics, radiation shielding, and sensitivity and uncertainty analysis. For more than 30 years, regulators, licensees, and research institutions around the world have used SCALE for nuclear safety analysis and design. SCALE provides a “plug-and-play” framework that includes three deterministic and three Monte Carlo radiation transport solvers that can be selected based on the desired solution, including hybrid deterministic/Monte Carlo simulations. SCALE includes the latest nuclear data libraries for continuous-energy and multigroup radiation transport as well as activation, depletion, and decay calculations. SCALE’s graphical user interfaces assist with accurate system modeling, visualization, and convenient access to desired results. SCALE 6.2 will provide several new capabilities and significant improvements in many existing features, especially with expanded continuous-energy Monte Carlo capabilities for criticality safety, shielding, depletion, and sensitivity and uncertainty analysis. Finally, an overview of the Monte Carlo capabilities of SCALE is provided here, with emphasis on new features for SCALE 6.2.

97 MATHEMATICS AND COMPUTING↗

Development and operational experience of the web based application to collect, manage, and release the alignment and calibration configurations for data processing at CMS

The alignment and calibration workflows at the Compact Muon Solenoid (CMS) experiment are fundamental to provide a high quality physics data and to maintain the design performance of the experiment. To facilitate the operational efforts required by the experiment, the alignment and calibration team has developed and deployed a set of web-based applications to search, navigate and prepare a consistent set of calibrations to be consumed in reconstruction of data for physics, accessible through the Condition DB Browser. The Condition DB Browser hosts also various data management tools, including a visualization tool that allows to easily inspect alignment an calibration contents, an user-defined notification agent for delivering updates on modification to the database, a logging service for the user and the automatic online-to-offline condition uploads. In this paper we report on the operational experience of this web application from 2017 data taking, with focus on new features and tools incorporated during this period.

Md, Hasbuddin↗

Structures of trehalose-6-phosphate phosphatase from pathogenic fungi reveal the mechanisms of substrate recognition and catalysis

Trehalose is a disaccharide essential for the survival and virulence of pathogenic fungi. The biosynthesis of trehalose requires trehalose-6-phosphate synthase, Tps1, and trehalose-6-phosphate phosphatase, Tps2. Here, we report the structures of the N-terminal domain of Tps2 (Tps2NTD) from Candida albicans , a transition-state complex of the Tps2 C-terminal trehalose-6-phosphate phosphatase domain (Tps2PD) bound to BeF 3 and trehalose, and catalytically dead Tps2PD(D24N) from Cryptococcus neoformans bound to trehalose-6-phosphate (T6P). The Tps2NTD closely resembles the structure of Tps1 but lacks any catalytic activity. The Tps2PD–BeF 3 –trehalose and Tps2PD(D24N)–T6P complex structures reveal a “closed” conformation that is effected by extensive interactions between each trehalose hydroxyl group and residues of the cap and core domains of the protein, thereby providing exquisite substrate specificity. Disruption of any of the direct substrate–protein residue interactions leads to significant or complete loss of phosphatase activity. Notably, the Tps2PD–BeF 3 –trehalose complex structure captures an aspartyl-BeF 3 covalent adduct, which closely mimics the proposed aspartyl-phosphate intermediate of the phosphatase catalytic cycle. Structures of substrate-free Tps2PD reveal an “open” conformation whereby the cap and core domains separate and visualize the striking conformational changes effected by substrate binding and product release and the role of two hinge regions centered at approximately residues 102–103 and 184–188. Significantly, tps2 Δ, tps2NTD Δ, and tps2D705N strains are unable to grow at elevated temperatures. Combined, these studies provide a deeper understanding of the substrate recognition and catalytic mechanism of Tps2 and provide a structural basis for the future design of novel antifungal compounds against a target found in three major fungal pathogens.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Rheo–Electric Foundations and Engineering of Carbon Slurry Flow Electrodes

Flowable carbon slurry electrodes promise continuous, scalable electrochemical desalination and energy storage when their rheology (flow and stability) and electronic connectivity are jointly optimized. This report integrates six complementary thrusts that we executed under the Laboratory Directed Research and Development (LDRD) project: (i) a fast, ex situ, centrifuge-compatible method to quantify pellet (packed slurry) electronic conductivity, with a validated cell constant (“shape factor”) and quantitative structure–property insights for carbon mixtures; (ii) a controlled circulation study showing that peristaltic pumping can irreversibly alter particle size and morphology over laboratory-relevant durations; (iii) development of a miniature jet pump that preserves particle integrity while achieving entrainment ratios of 2–4 at practical flow rates; (iv) a comprehensive mapping of how a representative non-ionic surfactant (Tween 20) collapses the carbon gel network, separating network-percolation losses from intrinsic particle contact resistance; (v) in-situ visualization revealing how gravitational settling and flow-driven mixing compete to control charge transport, with dynamic bed layers preventing saturation while achieving 30-fold local concentration enhancement; and (vi) a simple, widely adoptable fabrication route to structured, gas-nitrided titanium nitride (TiN) titanium current collectors that dramatically lower interfacial losses and enable geometry-driven performance gains. Together, these results provide a coherent toolchain and design rules to accelerate formulation screening, de-risk device prototyping, and standardize characterization for carbon slurry electrodes in flow-electrode capacitive deionization (FCDI), electrochemical flow capacitor (EFC), and related systems.

25 ENERGY STORAGE↗

Nondestructive estimation of depth of surface opening cracks in concrete beams

Concrete is one of the most widely used construction materials and thus assessment of damage in concrete structures is of the utmost importance from both a safety point of view and a financial point of view. Of particular interest are surface opening cracks that extend through the concrete cover, as this can expose the steel reinforcement bars underneath and induce corrosion in them. This corrosion can lead to significant subsequent damage in concrete such as cracking and delamination of the cover concrete as well as rust staining on the surface of concrete. Concrete beams are designed and constructed in such a way to provide crack depths up to around 13 cm. Two different types of measurements are made in-situ to estimate depths of real surface cracks (as opposed to saw-cut notches) after unloading: one based on the impact-echo method and the other one based on the diffuse ultrasonic method. These measurements are compared to the crack depth visually observed on the sides of the beams. Discussions are given as to the advantages and disadvantages of each method.

42 ENGINEERING↗

WavePropaGator : interactive framework for X-ray free-electron laser optics design and simulations

This article describes the WavePropaGator (WPG) package, a new interactive software framework for coherent and partially coherent X-ray wavefront propagation simulations. The package has been developed at European XFEL for users at the existing and emerging free-electron laser (FEL) facilities, as well as at the third-generation synchrotron sources and future diffraction-limited storage rings. The WPG addresses the needs of beamline scientists and user groups to facilitate the design, optimization and improvement of X-ray optics to meet their experimental requirements. The package uses the Synchrotron Radiation Workshop (SRW) C/C++ library and its Python binding for numerical wavefront propagation simulations. The framework runs reliably under Linux, Microsoft Windows 7 and Apple Mac OS X and is distributed under an open-source license. The available tools allow for varying source parameters and optics layouts and visualizing the results interactively. The wavefront history structure can be used for tracking changes in every particular wavefront during propagation. The batch propagation mode enables processing of multiple wavefronts in workflow mode. The paper presents a general description of the package and gives some recent application examples, including modeling of full X-ray FEL beamlines and start-to-end simulation of experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Studies of Alternative Ventilation Configurations to Mitigate Airborne Exposure Risks in Office Spaces

The objective of this study was to evaluate the impact of alternative ventilation configurations on airflow patterns and potential exposure risks in office spaces. Two existing conference rooms at Sandia NM were modeled using Computational Fluid Dynamics (CFD) simulations to characterize airflow patterns and potential airborne exposure risks in well-mixed and once-through (through-flow) ventilation conditions. Multiple scenarios were studied to evaluate the impact of occupancy, Plexiglass barriers, and a modified-return airflow configuration. Experimental and visualization tests were also conducted to validate the well-mixed and through-flow models and findings. The simulations demonstrated that the modified-return airflow configuration that promoted through-flow conditions reduced pathogen concentrations within the space compared to the well-mixed airflow configuration; occupancy reduction only reduced the number of exposed individuals, and Plexiglass barriers had almost no effect. The experimentally measured air speeds at nine anemometer locations generally matched the simulated airflow velocities, and a fog-purge visualization test was also consistent with simulated results of plume movement and dissipation. The visualization tests demonstrated improvements in air change rate with the modified return, which promoted through-flow conditions, versus the original well-mixed ventilation configuration. The results of this study demonstrate that minor modifications to a space that promote through-flow conditions can improve air quality and reduce pathogen concentrations. Additional airflow modeling and testing of alternative occupied space configurations are recommended to further inform room designs that mitigate airborne exposure risks for occupants.

42 ENGINEERING↗

APPLICATIONS OF CURRENT TECHNOLOGY FOR CONTINUOUS MONITORING OF SPENT FUEL

Advancements in technology have opened many opportunities to improve upon the current infrastructure surrounding the nuclear fuel cycle. Embedded devices, very small sensors, and wireless technology can be applied to Security, Safety, and Nonproliferation of Spent Nuclear Fuel. Security, separate of current video monitoring systems, can be improved by integrating current wireless technology with a variety of sensors including motion detection, altimeter, accelerometer, and a tagging system. By continually monitoring these sensors, thresholds can be set to sense deviations from nominal values. Then alarms or notifications can be activated as needed. Safety can be improved in several ways. First, human exposure to ionizing radiation can be reduced by using a wireless sensor package on each spent fuel cask to monitor radiation, temperature, humidity, etc. Since the sensor data is monitored remotely operator stay-time is decreased and distance from the spent fuel increased, so the overall radiation exposure is reduced as compared to visual inspections. The second improvement is the ability to monitor continuously rather than periodically. If changes occur to the material, alarm thresholds could be set and notifications made to provide advanced notice of negative data trends. These sensor packages could also record data to be used for scientific evaluation and studies to improve transportation and storage safety. Nonproliferation can be improved for spent fuel transportation and storage by designing an integrated tag that uses current infrastructure for reporting and in an event; tracking can be accomplished using the Iridium satellite system. This technology is similar to GPS but with higher signal strength and penetration power, but lower accuracy. A sensor package can integrate all or some of the above depending on the transportation and storage requirements and regulations. A sensor package can be developed using off the shelf technology and applying it to each specific need. There are products on the market for smart meters, industrial lighting control and home automation that can be applied to the Back End Fuel Cycle. With a little integration and innovation a cost effective solution is achievable.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Tactical Analysis for Calculating Contextual Risk at Boundaries: Summary of Laboratory Directed Research & Development Effort

The Tactical Analysis for Calculating Contextual Risk at Boundaries (TACCRAB) tool is an innovative digital twin (DT) platform and automated risk algorithm designed to transform operational decision-making in structured screening environments, with an initial focus on Southern Border Land Ports of Entry (POEs). The invention provides integration points for advanced artificial intelligence, predictive modeling, and real-time data analysis to produce a comprehensive risk management tool that enables proactive, data-informed security strategies. The core inventive features of TACCRAB center on its unique risk algorithm, which dynamically calculates contextual risk by synthesizing historical data, near real-time streaming data from the checkpoints themselves, and AI-generated predictions. Unlike traditional risk assessment methods, TACCRAB utilizes a DT to provide comprehensive operational insights, allowing stakeholders to visualize, simulate, and optimize checkpoint configurations with unprecedented speed and contextual awareness. TACCRAB's key innovation lies in its ability to combine multiple complex inputs - including technology detection probabilities, resource availability, screening pathway characteristics, and threat actor behavioral patterns - into a unified risk calculation and update these inputs based on changing operational and environmental conditions. By leveraging a DT that continuously updates and learns from linked data, TACCRAB can suggest adaptive mitigation strategies that minimize risk while maintaining operational efficiency. Particularly novel is the platform's approach to decision support, which goes beyond static risk assessment. The DT provides dynamic metrics such as wait times, resource allocation effectiveness, and potential emerging threat scenarios, enabling users to view sophisticated, relevant what-if simulations and optimize checkpoint operations in near real-time. The system's architecture allows for generalized application across different screening environments, such as secure facilities, ports of entry, and soft targets, making it a versatile tool for security and operational management. The invention distinguishes itself through its comprehensive integration of predictive modeling, AI-driven pattern discovery, and user-friendly interface design. By combining these elements, TACCRAB transforms complex risk data into actionable insights, supporting decision-makers at various organizational levels - from booth agents making split-second screening decisions to checkpoint managers optimizing the day's resource allocation to strategic planners managing long-term investments.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

Optimized Design and Synthesis of Cell Permeable Biarsenical Cyanine Probe for Imaging Tagged Cytosolic Bacterial Proteins

To optimize cellular delivery and specific labeling of tagged cytosolic proteins by biarsenical fluorescent probes build around a cyanine dye scaffold, we have systematically varied the polarity of the hydrophobic tails (i.e., 4-5 methylene groups appended by a sulfonate or methoxy ester moiety) and arsenic capping reagent (ethanedithiol versus benzenedithiol). Targeted labeling of the cytosolic proteins SlyD and the alpha subunit of RNA polymerase engineered with a tetracysteine tagging sequences demonstrate the utility of the newly synthesized probes for live-cell visualization, albeit with varying efficiencies and background intensities. Optimal routine labeling and visualization is apparent using the ethanedithiol capping reagent with the uncharged methoxy ester functionalized acyl chains. These measurements demonstrate the general utility of this class of photostable and highly fluorescent biarsenical reagents based on the cyanine scaffold for in vivo targeting of tagged cellular proteins for live cell measurements of protein dynamics.

Environmental Molecular Sciences Laboratory↗

Effect of odour on multisensory environmental evaluations of road traffic

This study investigated the effect of odour on multisensory environmental evaluations of road traffic. The study aimed to answer: (1) Does odour have any effect on evaluations on noise, landscape and the overall environment? (2) How different are participants' responses to odour stimuli and are these differences influential on the evaluations? Experimental scenarios varied in three Traffic levels, three Tree screening conditions and two Odour presence conditions were designed, and presented to participants in virtual reality. Perceived Loudness, Noise Annoyance, Landscape Quality and Overall Pleasantness of each scenario were evaluated and the results were analysed. It shows that Odour presence did not have significant main effect on any of the evaluations, but has significant interactions with Traffic level on Noise Annoyance and with Tree screening on Landscape Quality, indicating the potential of odour to modulate noise and visual landscape perceptions in specific environmental content. Concerning participants' responses to odour stimuli, large differences were found in this study. However, the differences did not seem to be influential on environmental evaluations in this study. Larger samples of participants may benefit this study for more significant results of odour effect.

54 ENVIRONMENTAL SCIENCES↗

SOUTHERN MASSIVE STARS AT HIGH ANGULAR RESOLUTION: OBSERVATIONAL CAMPAIGN AND COMPANION DETECTION

Multiplicity is one of the most fundamental observable properties of massive O-type stars and offers a promising way to discriminate between massive star formation theories. Nevertheless, companions at separations between 1 and 100 milliarcsec (mas) remain mostly unknown due to intrinsic observational limitations. At a typical distance of 2 kpc, this corresponds to projected physical separations of 2-200 AU. The Southern MAssive Stars at High angular resolution survey (SMaSH+) was designed to fill this gap by providing the first systematic interferometric survey of Galactic massive stars. We observed 117 O-type stars with VLTI/PIONIER and 162 O-type stars with NACO/Sparse Aperture Masking (SAM), probing the separation ranges 1-45 and 30-250 mas and brightness contrasts of ΔH < 4 and ΔH < 5, respectively. Taking advantage of NACO's field of view, we further uniformly searched for visual companions in an 8'' radius down to ΔH = 8. This paper describes observations and data analysis, reports the discovery of almost 200 new companions in the separation range from 1 mas to 8'' and presents a catalog of detections, including the first resolved measurements of over a dozen known long-period spectroscopic binaries. Excluding known runaway stars for which no companions are detected, 96 objects in our main sample (δ < 0°; H < 7.5) were observed both with PIONIER and NACO/SAM. The fraction of these stars with at least one resolved companion within 200 mas is 0.53. Accounting for known but unresolved spectroscopic or eclipsing companions, the multiplicity fraction at separation ρ < 8'' increases to f {sub m} = 0.91 ± 0.03. The fraction of luminosity class V stars that have a bound companion reaches 100% at 30 mas while their average number of physically connected companions within 8'' is f {sub c} = 2.2 ± 0.3. This demonstrates that massive stars form nearly exclusively in multiple systems. The nine non-thermal radio emitters observed by SMaSH+ are all resolved, including the newly discovered pairs HD 168112 and CPD–47°2963. This lends strong support to the universality of the wind-wind collision scenario to explain the non-thermal emission from O-type stars.

79 ASTRONOMY AND ASTROPHYSICS↗

Real-World Cyber Security Demonstration for Networked Electric Drives

In this article, we present the design and implementation of a cyber-physical security testbed for networked electric drive systems, aimed at conducting real-world security demonstrations. To our knowledge, this is one of the first security testbeds for networked electric drives, seamlessly integrating the domains of power electronics and computer science, and cybersecurity. By doing so, the testbed offers a comprehensive platform to explore and understand the intricate and often complex interactions between cyber and physical systems. The core of our testbed consists of four electric machine drives, meticulously configured to emulate small-scale but realistic information technology (IT) and operational technology (OT) networks. This setup both provides a controlled environment for simulating a wide array of cyber-attacks, and mirrors potential real-world attack scenarios with a high degree of fidelity. The testbed serves as an invaluable resource for the study of cyber-physical security, offering a practical and dynamic platform for testing and validating cybersecurity measures in the context of networked electric drive systems. As a concrete example of the testbed's capabilities, we have developed and implemented a Python-based script designed to execute step-stone attacks over a wireless local area network (WLAN). This script leverages a sequence of target IP addresses, simulating a real-world attack vector that could be exploited by adversaries. To counteract such threats, we demonstrate the efficacy of our developed cyber-attack detection algorithms, which are integral to our testbed's security framework. Furthermore, the testbed incorporates a real-time visualization system using InfluxDB and Grafana, providing a dynamic and interactive representation of networked electric drives and their associated security monitoring mechanisms. This visualization component not only enhances the testbed's usability but also offers insightful, real-time data for researchers and practitioners, thereby facilitating a deeper understanding of cyber-physical security dynamics in networked electric drive systems.

24 POWER TRANSMISSION AND DISTRIBUTION↗