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At least 757 records · Page 42

Molecular-Scale Insights into the Heterogeneous Interactions between an m -Terphenyl Isocyanide Ligand and Noble Metal Nanoparticles

The structural and chemical properties of metal nanoparticles are often dictated by their interactions with molecular ligand shells. These interactions are highly material-specific and can vary significantly even among elements within the same group or materials with similar crystal structure. In this study, we surveyed the heterogeneous interactions between an m-terphenyl isocyanide ligand and Au and Ag nanoparticles (NPs) at the single-molecule limit. Specifically, we found that the ligation behavior with this molecule differs significantly between that of Au and AgNPs. Surface-enhanced Raman spectroscopy measurements revealed unique enhancement factors for two molecular vibrational modes between two metal surfaces, indicating different ligand binding geometries. Molecular-level characterization using scanning tunneling microscopy allowed us to directly visualize these variations between Ag and Au surfaces, which we assign as two distinct binding mechanisms. This molecular-scale visualization provides clear insights into the different ligand–metal interactions as well as the chemical behavior and spectroscopic characteristics of isocyanide-functionalized NPs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

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↗

Applications of visualization technology in the structural sciences

The structural sciences are undergoing a transformation driven by advancements in visualization technologies that aid researchers in understanding and communicating experimental data from complex molecular systems. New applications of integrative structural biological and biophysical approaches add a wide variety of complementary information from a broad range of scientific disciplines. These approaches extend structural biophysical methodologies to enable research by the incorporation of a variety of data streams and utilization of tools like molecular graphics, virtual reality, and machine learning. To redefine how structural data—particularly from cryo-electron microscopy and x-ray crystallography—are fed forward for scientific exploration and communication, the advances in tools for data visualization and interpretation have been critical. By bringing molecular systems into an interactive three-dimensional space, these novel technologies enhance research workflows, facilitate structure-based drug design, and create engaging educational experiences. Taken together, these visualization innovations are essential tools for advancing the field by making concepts more accessible and compelling.

Eng, Edward T. [New York Structural Biology Center↗

Uncertainty Visualization Challenges in Decision Systems with Ensemble Data & Surrogate Models: Preprint

Uncertainty visualization is a key component in translating important insights from ensemble data into actionable decision-making by visually conveying various aspects of uncertainty within a system. With the recent advent of fast surrogate models for computationally expensive simulations, users can interact with more aspects of data spaces than ever before. However, the integration of ensemble data with surrogate models in a decision-making tool brings up new challenges for uncertainty visualization, namely how to reconcile and communicate the new and different types of uncertainties brought in by surrogates and how to utilize these new data estimates in actionable ways. In this work, we examine these issues as they relate to high-dimensional data visualization, the integration of discrete datasets and the continuous representations of those datasets, and the unique difficulties associated with systems that allow users to iterate between input and output spaces. We assess the role of uncertainty visualization in facilitating intuitive and actionable interaction with ensemble data and surrogate models, and highlight key challenges in this new frontier of computational simulation.

ensemble visualization↗

Determining the Probability of Violating Upper-Level Wind Constraints for the Launch of Minuteman III Ballistic Missiles at Vandenberg Air Force Base

The 30th Operational Support Squadron Weather Flight (30 OSSWF) provides comprehensive weather services to the space program at Vandenberg Air Force Base (VAFB) in California. One of their responsibilities is to monitor upper-level winds to ensure safe launch operations of the Minuteman Ill ballistic missile. The 30 OSSWF tasked the Applied Meteorology Unit (AMU) to analyze VAFB sounding data with the goal of determining the probability of violating (PoV) their upper-level thresholds for wind speed and shear constraints specific to this launch vehicle, and to develop a tool that will calculate the PoV of each constraint on the day of launch. In order to calculate the probability of exceeding each constraint, the AMU collected and analyzed historical data from VAFB. The historical sounding data were retrieved from the National Oceanic and Atmospheric Administration Earth System Research Laboratory archive for the years 1994-2011 and then stratified into four sub-seasons: January-March, April-June, July-September, and October-December. The AMU determined the theoretical distributions that best fit the maximum wind speed and maximum wind shear datasets and applied this information when calculating the averages and standard deviations needed for the historical and real-time PoV calculations. In addition, the AMU included forecast sounding data from the Rapid Refresh model. This information provides further insight for the launch weather officers (LWOs) when determining if a wind constraint violation will occur over the next few hours on the day of launch. The AMU developed an interactive graphical user interface (GUI) in Microsoft Excel using Visual Basic for Applications. The GUI displays the critical sounding data easily and quickly for LWOs on day of launch. This tool will replace the existing one used by the 30 OSSWF, assist the LWOs in determining the probability of exceeding specific wind threshold values, and help to improve the overall upper winds forecast for the launch customer. This presentation will describe how the AMU calculated the historical and real-time PoV values for the specific upper-level wind launch constraints and outline the development of the interactive GUI display.

Shafer, Jaclyn A.↗

The vortex interaction in a propeller/stator flow field

The vortex interaction encounered in the flow field of a propeller and a stator has been investigated using smoke flow visualization. A stator at angle of attack was used to generate a line vortex which interacted with the helical vortex filaments generated by a propeller. Changes in the relative vortex strengths and vortex rotational directions yielded several distinct vortex structures. Axial flow in the vortex cores is determined to influence the development of the vortex interaction.

Johnston, R. T.↗

Transforming Energy Through Computational Excellence: Advanced Scientific Visualization Reveals Energy Insights

The National Renewable Energy Laboratory's world-class researchers and analysts, along with the Insight Center (our state-of-the-art scientific visualization facility) make data immersion a reality, allowing users to step into and explore their data. With the rise of large, diverse, and distributed data sets, scientific visualization is now critical to the process of scientific discovery and to managing and analyzing data and extracting insights. NREL provides visualization capabilities and facilities that are supported by state-of-the-art equipment, leading-edge techniques, and expert staff.

data science↗

BinaRena: a dedicated interactive platform for human-guided exploration and binning of metagenomes

Background: Exploring metagenomic contigs and “binning” them into metagenome-assembled genomes (MAGs) are essential for the delineation of functional and evolutionary guilds within microbial communities. Despite the advances in automated binning algorithms, their capabilities in recovering MAGs with accuracy and biological relevance are so far limited. Researchers often find that human involvement is necessary to achieve representative binning results. This manual process however is expertise demanding and labor intensive, and it deserves to be supported by software infrastructure. Results: We present BinaRena, a comprehensive and versatile graphic interface dedicated to aiding human operators to explore metagenome assemblies via customizable visualization and to associate contigs with bins. Contigs are rendered as an interactive scatter plot based on various data types, including sequence metrics, coverage profiles, taxonomic assignments, and functional annotations. Various contig-level operations are permitted, such as selection, masking, highlighting, focusing, and searching. Binning plans can be conveniently edited, inspected, and compared visually or using metrics including silhouette coefficient and adjusted Rand index. Completeness and contamination of user-selected contigs can be calculated in real time. In demonstration of BinaRena’s usability, we show that it facilitated biological pattern discovery, hypothesis generation, and bin refinement in a complex tropical peatland metagenome. It enabled isolation of pathogenic genomes within closely related populations from the gut microbiota of diarrheal human subjects. It significantly improved overall binning quality after curating results of automated binners using a simulated marine dataset. Conclusions: BinaRena is an installation-free, dependency-free, client-end web application that operates directly in any modern web browser, facilitating ease of deployment and accessibility for researchers of all skill levels. The program is hosted at https://github.com/qiyunlab/binarena, together with documentation, tutorials, example data, and a live demo. It effectively supports human researchers in intuitive interpretation and fine tuning of metagenomic data.

59 BASIC BIOLOGICAL SCIENCES↗

Comparison of Mars Science Laboratory Reaction Control System Jet Computations With Flow Visualization and Velocimetry

Numerical predictions of the Mars Science Laboratory reaction control system jets interacting with a Mach 10 hypersonic flow are compared to experimental nitric oxide planar laser-induced fluorescence data. The steady Reynolds Averaged Navier Stokes equations using the Baldwin-Barth one-equation turbulence model were solved using the OVERFLOW code. The experimental fluorescence data used for comparison consists of qualitative two-dimensional visualization images, qualitative reconstructed three-dimensional flow structures, and quantitative two-dimensional distributions of streamwise velocity. Through modeling of the fluorescence signal equation, computational flow images were produced and directly compared to the qualitative fluorescence data.

Bathel, Brett F.↗

Navigating Uncertainty: Challenges in Visualizing Ensemble Data and Surrogate Models for Decision Systems

Uncertainty visualization plays a critical role in transforming ensemble simulation data into actionable insights by effectively communicating various dimensions of uncertainty within a system. The emergence of artificial intelligence-driven surrogate models trained on multirun ensemble data offers a transformative opportunity to replace computationally intensive simulations with fast estimates, enabling users to explore data spaces with unprecedented depth and interactivity. However, integrating ensemble data and surrogate models into decision-making workflows and tools introduces novel challenges for uncertainty visualization. These include reconciling and clearly communicating the unique uncertainties associated with ensembles and their surrogate model estimates, and leveraging these approximations to inform actionable decisions. This work explores these challenges in the context of high-dimensional data visualization, bridging discrete datasets with their continuous representations and addressing the complexities of systems that support iterative navigation between input and output spaces. We evaluate the role of uncertainty visualization in fostering intuitive, actionable interactions and identify critical hurdles in advancing this frontier of computational simulation.

97 MATHEMATICS AND COMPUTING↗

Quorum-driven microbial consortium for Bioplastic production from agro-waste

Microbial consortia have high relevance in natural environments. Here we present the production of polyhydroxyalkanoates (PHA) from agro-industrial residues by a synthetic interkingdom consortium formed by the saprotrophic fungus Ophiostoma piceae CECT 20146, which encodes a wide range of lignocellulolytic enzymes, and a natural PHA producer, Pseudomonas putida KT2440. Two agro-industrial residues were utilized: Brewer's Spent Grain (BSG) as a carbon/nitrogen source and biofilm scaffold and waste cooking oil (WCO) as a carbon source for PHA synthesis. Through biochemistry, microscopy, and omics analyses, it is shown that P. putida accumulates up to 40.2% of intracellular PHA when the quorum sensing molecule, farnesol (naturally produced by O. piceae) is added, thanks to the increased proliferation of P. putida cells. An interactive Shiny application has also been developed for an easy visualization and comprehension of all the transcriptomics and metabolomics data: https://jgf-bioinformatics.shinyapps.io/Visualization_app/. These results support the increased PHA production of the consortium by an induction of gene phaG, which redirects intermediaries of the fatty acid biosynthesis to PHA precursors, and the repression of the PHA depolymerase phaZ in P. putida. The trophic interaction between microorganisms seems to rely on the citric acid produced by O. piceae and the glycerol liberated from WCO, which can both be consumed by P. putida. Bioreactor scale-up experiments allowed a 3.3-fold increase in the PHA concentration in the consortium (6.7 g·L-1) without pretreatment or sterilization of the substrates, laying the groundwork for the implementation of an industrial consolidated bioprocess (CBP).

Bacteria↗

Interaction of Burning Metal Particles

Multiple particle/droplet flames are ubiquitous in practical combustion systems, and thus the flame interaction processes are of great practical importance. This explains the strong current interest in interactive combustion phenomena. This research is aimed at the investigation of combustion parameters of microgravity model aerosols: relatively large uniform metal particles aerosolized in microgravity environment. An experiment consisting of creation and ignition of a metal multiparticle system in microgravity and high-speed video-recording of the combustion events will produce visual records of the development of individual particle flames, their interactions and the particle motion they induce simultaneously with the observation of the entire aerosol combustion process. Frame by frame analysis of the video-images taken using a high-speed movie camera will allow one to determine particle brightness temperatures and the decrease in particle diameter during combustion. Analysis of the experimental results and comparison with the results of single metal particle combustion experiments, conducted under similar microgravity conditions in the framework of a parallel program, will establish the relationship between single and multiple particle burning rates and combustion temperatures, concentrations at which the flame substructure forms rather than individual particle flames, efficiency of radiative heat transfer in metal aerosol combustion, what is the role of electrostatic forces in structuring the flame and the effect of that structure on the flame propagation rate. Although some details of fine particle aerosol clouds, such as the kinetics limited burning rate, radiative heat transfer in a system with a high specific surface, particle induced turbulence, etc., will probably not be very well simulated in the planned experiments, they are relatively well understood and can be accounted for using an adequate individual particle combustion model. On the other hand, the unknown particle interaction phenomena to be studied in this research program are generic and can be readily projected onto a cloud combustion model which would also incorporate a correction for particle size.

Dreizin, Edward L.↗

Visualization for Insight and Data Analysis in Energy Research

This talk explores how advanced visualization technologies are transforming analytical reasoning and knowledge discovery in energy research, drawing on recent work at the National Laboratory of the Rockies' Computational Science Center. Through a series of scientific case studies, we demonstrate how immersive and high-resolution visualization environments enable scientists and engineers to identify previously unseen patterns and features - insights that often remain hidden in traditional desktop-based analysis. By embedding richer information into interactive analytics tools, these approaches support the exploration of complex, multivariate parameter spaces, where interaction itself catalyzes understanding. Beyond capability, we emphasize the critical role of visualization design grounded in perception and cognition, showing how visual encodings directly influence analytical outcomes. Spanning applications from materials science to integrated energy systems, these visualization approaches accelerate innovation and improve decision-making by enabling deeper, more reliable insight into increasingly complex energy data.

97 MATHEMATICS AND COMPUTING↗

A Visual Designer of Layer‐wise Relevance Propagation Models

Abstract Layer‐wise Relevance Propagation (LRP) is an emerging and widely‐used method for interpreting the prediction results of convolutional neural networks (CNN). LRP developers often select and employ different relevance backpropagation rules and parameters, to compute relevance scores on input images. However, there exists no obvious solution to define a “best” LRP model. A satisfied model is highly reliant on pertinent images and designers' goals. We develop a visual model designer, named as VisLRPDesigner, to overcome the challenges in the design and use of LRP models. Various LRP rules are unified into an integrated framework with an intuitive workflow of parameter setup. VisLRPDesigner thus allows users to interactively configure and compare LRP models. It also facilitates relevance‐based visual analysis with two important functions: relevance‐based pixel flipping and neuron ablation. Several use cases illustrate the benefits of VisLRPDesigner. The usability and limitation of the visual designer is evaluated by LRP users.

Huang, Xinyi↗

NASA Earth Systems Digital Twins (ESDT)

"Similarly to artificial intelligence, which is now revolutionizing many aspects of our daily lives, Earth system digital twin technologies have the potential to revolutionize the way Earth Science research will be conducted in the future, and how results and knowledge from this research will provide information to support decision making and yield impactful societal benefits. An Earth System Digital Twin or ESDT is a dynamic and interactive information system that first provides a digital replica of the past and current states of the Earth or Earth system as accurately and timely as possible; second, allows for computing forecasts of future states under nominal assumptions and based on the current replica; and third, offers the capability to investigate many hypothetical scenarios under varying impact assumptions. In other words, an ESDT provides the integrated What-Now, What-Next, and What-If pictures of the Earth or Earth system, by continuously ingesting newly observed data and by leveraging multiple interconnected models, machine learning as well advanced computing and visualization capabilities. Digital twins have been developed in engineering since 2002, but the interest in digital twins for the Earth domain is more recent and stems from the convergence of several developments: - The huge amount of diverse data that has now been collected continuously for more than 50 years, and that is becoming more and more difficult to access, understand, and utilize. - At the same time, because of climate change and its impacts the information produced by all of this data is becoming of interest to many new non-traditional users for analyzing and predicting various phenomena. - Because of advances in computational and visualization capabilities and the parallel unprecedented development of machine learning (ML), extracting relevant information from these large amounts of data and running complex models faster has become possible. As a result, it is becoming necessary and possible to build intuitive and interactive frameworks that will enable users with various skill levels and/or organizational hierarchy levels to easily access large amounts of targeted information along with the relevant tools and models (Earth system and human activity models), to support them in analyzing and visualizing this information, to help them understand interactions among models, to visualize the potential outcomes of various impacts, and to support decision or policy making. The full power of digital twins is that, through an integrated representation and standardized tools and software technologies, the same digital replica can address the needs of multiple users at various resolutions (spatial and temporal) and for various applications (science, economic, policy, etc.) – “from farmer to scientist”. With all these interests at stake, the challenges of building optimal digital twins are many and complex. The first challenge is to determine if a Digital Twin should be global or local, and multi-domain or thematic. For example, some domains such as Climate or Weather will require a global Digital Twin or Digital Twin capabilities while science areas such as Biodiversity might be more local. We can also envision that multiple thematic ESDTs, e.g., Air Quality, Wildfires, Hydrology could be federated or provide input to other ESDTs, either on a regional level or to a more global ESDT. Overall, we can imagine a future “web” of Digital Twins co-existing in a hierarchy or in a network, and capable of being connected or federated depending on the needs. This last point brings up the very important challenge of interoperability, including standards and protocols that will need to be built into these systems from the beginning. Each individual digital twin would have full flexibility in internal construction but would need standards-based interfaces (input and output) or hooks to make it compatible with others. Another challenge when building digital twins will be to decide how to organize each digital replica. Based on the applications targeted by the DT under implementation, various amounts and types of raw data, Analysis Ready Data (ARD) and information will need to be incorporated. Depending on the required latencies and needs of the users, various solutions can be considered, including Data Cubes, Data Lakes, pointers, or computing information on demand. We envision that each ESDT will choose a solution adapted to its specific objectives. Another important challenge is the type(s) of visualization that will be used, as well as the level of interactivity and refresh rate that will be required. Again, this will depend on the objectives of the ESDT, but also on the various users’ needs. In most cases, several types of visualizations and human interfaces will need to be offered depending on the projected users of that system. In parallel to the challenges highlighted above, there are also many tools and technologies that will need to be developed or improved for all types of digital twins. Among those are improved machine learning technologies, for example providing explainability, but also ML techniques for causality and providing a better integration of physics models. Additionally, reliable uncertainty quantification methods will be needed for all ESDT components, from validating data fusion and assimilation to assessing the accuracy of ML models and weighing the values of decisions supported by those systems. This presentation introduces the ESDT concept, presents several ESDT use cases, and a proposed ESDT architecture framework, as well as various technologies being developed by the Advanced Information Systems Technology (AIST) Program."

Earth Science Remote Sensing; Information Systems↗

Circadian and sleep-dependent regulation of hormone release in humans

Daily oscillations characterize the release of nearly every hormone. The circadian pacemaker, located in the suprachiasmatic nucleus of the hypothalamus, generates circadian, approximately 24-hour rhythms in many physiologic functions. However, the observed hormonal oscillations do not simply reflect the output of this internal clock. Instead, daily hormonal profiles are the product of a complex interaction between the output of the circadian pacemaker, periodic changes in behavior, light exposure, neuroendocrine feedback mechanisms, gender, age, and the timing of sleep and wakefulness. The interaction of these factors can affect hormonal secretory pulse frequency and amplitude, with each endocrine system differentially affected by these factors. This chapter examines recent advances in understanding the effects on endocrine rhythms of a number of these factors. Sleep exerts a profound effect on endocrine secretion. Sleep is a dynamic process that is characterized by periodic changes in electrophysiologic activity. These electrophysiologic changes, which are used to mark the state and depth of sleep, are associated with periodic, short-term variations in hormonal levels. The secretion of hormones such as renin and human growth hormone are strongly influenced by sleep or wake state, while melatonin and cortisol levels are relatively unaffected by sleep or wake state. In addition, sleep is associated with changes in posture, behavior, and light exposure, each of which is known to affect endocrine secretion. Furthermore, the tight concordance of habitual sleep and wake times with certain circadian phases has made it difficult to distinguish sleep and circadian effects on these hormones. Specific protocols, designed to extract circadian and sleep information semi-independently, have been developed and have yielded important insights into the effects of these regulatory processes. These results may help to account for changes in endocrine rhythms observed in circadian rhythm sleep disorders, including the dyssomnia of shift work and visual impairment. Yet to be fully investigated are the interactions of these factors with age and gender. Characterization of the factors governing hormone secretion is critical to understanding the temporal regulation of endocrine systems and presents many exciting areas for future research.

Non-NASA Center↗

An analytical pilot rating method for highly elastic aircraft

An analytical method was developed to predict pilot ratings for highly elastic aircraft subject to severe mode interactions between rigid body and elastic dynamics. An extension of the standard optimal control model of pilot response was made to include the hypothesis that the pilot controls the system with an internal model consisting of the slowly varying part of the aircraft dynamics. This modified optimal control model was analytically evaluated for a longitudinal pitch tracking task on a large flexible aircraft. Parametric variations in the undamped natural frequencies of two symmetric elastic modes were made to induce varying amounts of mode interaction. The model proved successful in discriminating when the pilot can or cannot visually separate rigid from elastic pitch response in the turbulence excited tracking task. This method shows considerable promise in making it possible to investigate such mode interaction effects on handling qualities in the preliminary design stage of new aircraft.

Swaim, R. L.↗

Ascribe XR v0.1.0

Ascribe XR is an immersive visualization software designed for scientists and engineers working with 3D data sets. Its key features include interactive exploration, multi-user collaboration, and flexible data import capabilities, supporting various formats such as meshes, volumes, and terrain maps. The software utilizes Godot, OpenXR and PC-VR technology to provide an immersive experience. Ascribe XR is used for data analysis, visualization, and collaboration in various fields, enabling users to gain deeper insights into complex data sets. Its advantages over similar technologies include its flexibility, customizability, and ease of use. Ascribe XR's interactive and immersive environment facilitates collaboration and accelerates the discovery process. Compared to traditional 2D visualization tools, Ascribe XR offers a more engaging and intuitive experience, allowing users to explore complex data sets in a more natural and interactive way. Its ability to support multi-user collaboration and flexible data import capabilities make it a versatile tool for various applications. Overall, Ascribe XR provides a unique combination of features, usability, and performance, making it an attractive solution for scientists and engineers working with 3D data sets.

Pandolfi, Ronald [Lawrence Berkeley National Labor↗