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At least 415 records · Page 23

Heliophysics Data and Modeling Research Using VSPO

The primary advantage of Virtual Observatories in scientific research is efficiency: rapid searches for and access to data in convenient forms makes it possible to explore scientific questions without spending days or weeks on ancilary tasks. The Virtual Space Physics Observatory provides a general portal to Heliophysics data for this task. Here we will illustrate the advantages of the VO approach by examining specific geomagnetically active times and tracing the activity through the Sun-Earth system. In addition to previous and additional data sources, we will demonstrate an extension of the capabilities to allow searching for model run results from the range of CCMC models. This approach allows the user to quickly compare models and observations at a qualitative level; considerably more work will be needed to develop more seamless connections to data streams and the equivalent numerical output from simulations.

Roberts, D. Aaron↗

Spin-Controllable Dynamics in Defect-Engineered Carbon Nanotubes as Single Photon Emitters: Data-Driven Modeling and Computations

Quantum technologies, such as quantum computing and sensing, require efficient single-photon emission (SPE) sources that operate at room temperature in telecom wavelengths. While several materials can serve as SPE sources, no single platform meets all the criteria for efficiency, ambient operation, and scalability. Single-walled carbon nanotubes (SWCNTs) with covalently attached molecules offer a promising solution. Their SPE can be easily tuned via modifications of the SWCNT's diameter, chirality, and bonded molecules, enabling emission across near-IR to telecom wavelengths at ambient conditions. However, to fully realize the potential of SWCNTs and unlock their quantum capabilities, a deeper understanding of how structural defects from molecular adducts affect their emission and competing photoexcited processes is essential. To address this gap in our knowledge, this project combined quantum chemistry calculations with data-driven methods of cheminformatics (QSAR) and machine learning (ML). The developed computational approaches have provided several design strategies for covalent functionalization of SWCNTs to improve their optical response. The collaboration with Los Alamos National Lab (LANL) enabled direct comparison of computational and experimental data, facilitating method validation. This partnership was enhanced through access to LANL's Center for Integrated Nanotechnologies (CINT) utilizing User Facility Program and summer internships, which provided three NDSU graduate students with hands-on experience at LANL. The outcomes of this project included (1) Advancing the current stage of computational methods in accurate modeling of non-adiabatic spin-dependent photoexcited dynamics and its applicability to nanosystems consisting of thousands of atoms, realized as open-access codes linked to existing DFT-based software; (2) Establishing the relationship between the structure of adducts and SWCNTs and intrinsic excitonic and spin properties of defect states for guiding novel synthetic strategies and experimental probes of chemically functionalized SWCNTs as near-IR emitting materials; (3) Generating virtual libraries of hypothetical functionalized SWCNTs for virtual screening of their chemical structures and optical properties, leveraging new functionalities of SWCNTs; (4) Offering a unique experience for NDSU graduate students that prepared them for future scientific careers related to materials modeling and big data processing. These results were summarized in 12 published journal papers and 3 recently submitted papers. One of a key finding is that the position of defect sites on the SWCNT surface primarily drives the emission redshift (up to 100 meV), while the polarity of the defect-inducing molecules has a much smaller effect (~10 meV). However, the electron-donating or withdrawing properties of a molecule influence selecting reactivity of defect sites. These insights important for optimizing synthetic protocols for desired emissions in SWCNTs. We also revealed that the interaction between two defects at various positions on the SWCNT enhances the redshift and optical activity of states, favoring strong near-IR emission. This suggests that manipulations in defect concentrations is a promising strategy for controlling efficient emission. Mostly important, the defect position was found controllable by the spin states of photoexcited intermediates: Excited aromatic molecules form ortho defects with SWCNTs at their singlet states in the presence of oxygen, while oxygen-free conditions favor para defects via the triplet-state mechanism. Additionally, a heat-activated [2+2] cycloaddition reaction facilitates divalent defect formation with fewer bonding positions that narrows emission bands. These groundbreaking findings have been experimentally validated and significantly advance our understanding of defect chemistry in SWCNTs. Using a novel encoding technique and 3D-MoRSE descriptors, we developed highly accurate ML/QSAR models to predict both the 3D structure and optical properties of SWCNTs with chemical defects. This model enabled the creation of a virtual library of 125,556 structures, providing new insights into the relationship between SWCNT-defect structure and emission.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

ZENN: A thermodynamics-inspired computational framework for heterogeneous data–driven modeling

Traditional entropy-based methods—such as cross-entropy loss in classification problems—have long been essential tools for representing the information uncertainty and physical disorder in data and for developing artificial intelligence algorithms. However, the rapid growth of data across various domains has introduced new challenges, particularly the integration of heterogeneous datasets with intrinsic disparities. To address this, we introduce a zentropy-enhanced neural network (ZENN), extending zentropy theory into the data science domain via intrinsic entropy, enabling more effective learning from heterogeneous data sources. ZENN simultaneously learns both energy and intrinsic entropy components, capturing the underlying structure of multisource data. To support this, we redesign the neural network architecture to better reflect the intrinsic properties and variability inherent in diverse datasets. We demonstrate the effectiveness of ZENN on classification tasks and energy landscape reconstructions, showing its superior generalization capabilities and robustness-particularly in predicting high-order derivatives. In image and text classification tasks, ZENN demonstrates superior generalization by introducing a learnable temperature variable that models latent multisource heterogeneity, allowing it to surpass state-of-the-art models on CIFAR-10/100, BBC News, and AG News. As a practical application in materials science, we employ ZENN to reconstruct the Helmholtz energy landscape of Fe3Pt using data generated from density functional theory and capture key material behaviors, including negative thermal expansion and the critical point in the temperature–pressure space. Overall, this work presents a zentropy-grounded framework for data-driven machine learning, positioning ZENN as a versatile and robust approach for scientific problems involving complex, heterogeneous datasets.

36 MATERIALS SCIENCE↗

Earth Science Data and Models for Improved Targeting of Humanitarian Aid

Humanitarian assistance to developing countries has long focused on countries that have political, economic and strategic interest to the United States. Recent changes in global security concerns have heightened the perception that humanitarian action is becoming increasingly politicized. This is seen to be largely driven by the 'global war on terror' along with a push by donors and the United Nations for closer integration between humanitarian action and diplomatic, military and other spheres of engagement in conflict and crisis-affected states (HPG 2010). As we enter an era of rising commodity prices and increasing uncertainty in global food production due to a changing climate, scientific data and analysis will be increasingly important to improve the targeting of humanitarian assistance. Earth science data enables appropriate humanitarian response to complex food emergencies that arise in regions outside the areas of current strategic and security focus. As the climate changes, new places will become vulnerable to food insecurity and will need emergency assistance. Earth science data and multidisciplinary models will enable an information-based comparison of need that goes beyond strategic and political considerations to identify new hotspots of food insecurity as they emerge. These analyses will improve aid targeting and timeliness while reducing strategic risk by highlighting new regions at risk of crisis in a rapidly changing world. Improved targeting with respect to timing and location could reduce cost while increasing the likelihood that those who need aid get it.

Brown, Molly E.↗

Research study on IPS digital controller design

The performance is investigated of the simplified continuous-data model of the Instrument Pointing System (IPS). Although the ultimate objective is to study the digital model of the system, knowledge on the performance of the continuous-data model is important in the sense that the characteristics of the digital system should approach those of the continuous-data system as the sampling period approaches zero.

Kuo, B. C.↗

Reliable Integration of AI Data Centers at Scale – Analysis, Modeling and Synthetic Data Generation

This report analyzes the power consumption of large dynamic digital loads using the open-source MIT supercloud and SURF datasets. With an emphasis on the MIT data, we calculate important power consumption characteristics to help system operators improve generation planning and resource allocation. We also introduce a rudimentary model for generating synthetic load profiles.

97 MATHEMATICS AND COMPUTING↗

Modeling the data management system of Space Station Freedom with DEPEND

Some of the features and capabilities of the DEPEND simulation-based modeling tool are described. A study of a 1553B local bus subsystem of the Space Station Freedom Data Management System (SSF DMS) is used to illustrate some types of system behavior that can be important to reliability and performance evaluations of this type of spacecraft. A DEPEND model of the subsystem is used to illustrate how these types of system behavior can be modeled, and shows what kinds of engineering and design questions can be answered through the use of these modeling techniques. DEPEND's process-based simulation environment is shown to provide a flexible method for modeling complex interactions between hardware and software elements of a fault-tolerant computing system.

Olson, Daniel P.↗

Technical Report Series on Global Modeling and Data Assimilation. Volume 7: Proceedings of the Workshop on the GEOS-1 Five-year Assimilation

The primary objective of the three-day workshop on results from the Data Assimilation Office (DAO) five-year assimilation was to provide timely feedback from the data users concerning the strengths and weaknesses of version 1 of the Goddard Earth Observing System (GEOS-1) assimilated products. A second objective was to assess user satisfaction with the current methods of data access and retrieval. There were a total of 49 presentations, with about half (23) of the presentations from scientists from outside of Goddard. The first two days were devoted to applications of data: studies of the energy diagnostics, precipitation and diabatic heating, hydrological modeling and moisture transport, cloud forcing and validation, various aspects of intraseasonal, seasonal, and interannual variability, ocean wind stress applications, and validation of surface fluxes. The last day included talks from the National Meteorological Center (NMC), the National Center for Atmospheric Research (NCAR), the Center for Ocean-Land-Atmosphere Studies (COLA), the United States Navy, and the European Center for Medium Range Weather Forecasts (ECMWF).

Suarez, Max J.↗

Episodes of Cross-Polar Transport in the Arctic Troposphere During July 2008 as Seen from Models, Satellite, and Aircraft Observations

During the POLARCAT summer campaign in 2008, two episodes (2 5 July and 7 10 July 2008) occurred where low-pressure systems traveled from Siberia across the Arctic Ocean towards the North Pole. The two cyclones had extensive smoke plumes from Siberian forest fires and anthropogenic sources in East Asia embedded in their associated air masses, creating an excellent opportunity to use satellite and aircraft observations to validate the performance of atmospheric transport models in the Arctic, which is a challenging model domain due to numerical and other complications. Here we compare transport simulations of carbon monoxide (CO) from the Lagrangian transport model FLEXPART and the Eulerian chemical transport model TOMCAT with retrievals of total column CO from the IASI passive infrared sensor onboard the MetOp-A satellite. The main aspect of the comparison is how realistic horizontal and vertical structures are represented in the model simulations. Analysis of CALIPSO lidar curtains and in situ aircraft measurements provide further independent reference points to assess how reliable the model simulations are and what the main limitations are. The horizontal structure of mid-latitude pollution plumes agrees well between the IASI total column CO and the model simulations. However, finer-scale structures are too quickly diffused in the Eulerian model. Applying the IASI averaging kernels to the model data is essential for a meaningful comparison. Using aircraft data as a reference suggests that the satellite data are biased high, while TOMCAT is biased low. FLEXPART fits the aircraft data rather well, but due to added background concentrations the simulation is not independent from observations. The multi-data, multi-model approach allows separating the influences of meteorological fields, model realisation, and grid type on the plume structure. In addition to the very good agreement between simulated and observed total column CO fields, the results also highlight the difficulty to identify a data set that most realistically represents the actual pollution state of the Arctic atmosphere.

Sodemann, H.↗

Hidden-Markov-Model Analysis Of Telemanipulator Data

Mathematical model and procedure based on hidden-Markov-model concept undergoing development for use in analysis and prediction of outputs of force and torque sensors of telerobotic manipulators. In model, overall task broken down into subgoals, and transition probabilities encode ease with which operator completes each subgoal. Process portion of model encodes task-sequence/subgoal structure, and probability-density functions for forces and torques associated with each state of manipulation encode sensor signals that one expects to observe at subgoal. Parameters of model constructed from engineering knowledge of task.

Hannaford, Blake↗

Finding the missing pieces: filling gaps that impede the translation of omics data into models

High-throughput omics technologies such as DNA sequencing have made the sequencing and computational assembly of microbial genomes recovered from the environment relatively routine. Computational inference of the protein products encoded by these genomes, and the associated biochemical functions, should enable the accurate prediction and modeling of microbial metabolism, organismal interactions, and ecosystem processes. However, a lack of scalable, probabilistic protein annotation tools limits the full potential of modeling for understanding the metabolism and biogeochemical cycles of microbial communities. Our approach to improve inference of protein annotations and metabolic models relied on learning from and emulating expert manual curation, leveraging software engineering and data science best practices to scale up the throughput and accuracy of annotations and metabolic model construction, building software to objectively evaluate different annotation strategies, and more closely linking the protein annotation and metabolic model inference process. Outcomes of this research include several improved or new computational tools, including DRAM (Distilled and Refined Annotation of Metabolism) for annotating microbial genomes with protein function and metabolic traits, CAMPER (Curated Annotations for Microbial Polyphenol Enzymes and Reactions) for annotating key polyphenol metabolisms, EC-Bench for comprehensive and unbiased benchmarking of annotation tools, and several apps available via the DOE Systems Biology Knowledgebase (KBase) for building genome-scale metabolic models. We demonstrate that these tools allow us to scalably annotate and understand thousands of genomes for microbial communities from a variety of systems and test cases, including rivers, thawing permafrost, and gut microbiomes. All of these computational tools are available as open-source software, with most broadly and easily accessible to the scientific community via KBase apps.

59 BASIC BIOLOGICAL SCIENCES↗

Physical retrieval of precipitation water contents using multisensor microwave data and model constraints

A physical retrieval method is proposed for estimating precipitation water distributions and other geophysical parameters from the Special Sensor Microwave/Imager (SSM/I) data. In the proposed method, sensor antenna functions are explicitly included to accommodate varying channel resolution. An embedded one-dimensional cloud model is utilized to generate vertical distributions of precipitating and nonprecipitating water, and spectral solutions are sought for certain background parameters, such as humidity, which vary more slowly in the horizontal than the cloud and precipitation water contents. The method allows the incorporation of measurements from SSM/T and geostationary infrared measurements in addition to SSM/I data, as well as information from conventional sources (e.g., radiosondes) or numerical forecast model fields.

Olson, William S.↗

Ice Melt, Sea Level Rise and Superstorms: Evidence from Paleoclimate Data, Climate Modeling, and Modern Observations that 2C Global Warming Could Be Dangerous

We use numerical climate simulations, paleoclimate data, and modern observations to study the effect of growing ice melt from Antarctica and Greenland. Meltwater tends to stabilize the ocean column, inducing amplifying feedbacks that increase subsurface ocean warming and ice shelf melting. Cold meltwater and induced dynamical effects cause ocean surface cooling in the Southern Ocean and North Atlantic, thus increasing Earth's energy imbalance and heat flux into most of the global ocean's surface. Southern Ocean surface cooling, while lower latitudes are warming, increases precipitation on the Southern Ocean, increasing ocean stratification, slowing deepwater formation, and increasing ice sheet mass loss. These feedbacks make ice sheets in contact with the ocean vulnerable to accelerating disintegration. We hypothesize that ice mass loss from the most vulnerable ice, sufficient to raise sea level several meters, is better approximated as exponential than by a more linear response. Doubling times of 10, 20 or 40 years yield multi-meter sea level rise in about 50, 100 or 200 years. Recent ice melt doubling times are near the lower end of the 10-40-year range, but the record is too short to confirm the nature of the response. The feedbacks, including subsurface ocean warming, help explain paleoclimate data and point to a dominant Southern Ocean role in controlling atmospheric CO2, which in turn exercised tight control on global temperature and sea level. The millennial (500-2000-year) timescale of deep-ocean ventilation affects the timescale for natural CO2 change and thus the timescale for paleo-global climate, ice sheet, and sea level changes, but this paleo-millennial timescale should not be misinterpreted as the timescale for ice sheet response to a rapid, large, human-made climate forcing. These climate feedbacks aid interpretation of events late in the prior interglacial, when sea level rose to C6-9m with evidence of extreme storms while Earth was less than 1 C warmer than today. Ice melt cooling of the North Atlantic and Southern oceans increases atmospheric temperature gradients, eddy kinetic energy and baroclinicity, thus driving more powerful storms. The modeling, paleoclimate evidence, and ongoing observations together imply that 2 C global warming above the preindustrial level could be dangerous. Continued high fossil fuel emissions this century are predicted to yield (1) cooling of the Southern Ocean, especially in the Western Hemisphere; (2) slowing of the Southern Ocean overturning circulation, warming of the ice shelves, and growing ice sheet mass loss; (3) slowdown and eventual shutdown of the Atlantic overturning circulation with cooling of the North Atlantic region; (4) increasingly powerful storms; and (5) nonlinearly growing sea level rise, reaching several meters over a timescale of 50-150 years. These predictions, especially the cooling in the Southern Ocean and North Atlantic with markedly reduced warming or even cooling in Europe, differ fundamentally from existing climate change assessments. We discuss observations and modeling studies needed to refute or clarify these assertions.

Computer simulation↗

Modeling and data analysis of the NASA-WSTF frictional heating apparatus - Effects of test parameters on friction coefficient

A theoretical model is being developed jointly by the NASA White Sands Test Facility (WSTF) and the University of California at Santa Barbara (UCSB) to analyze data generated from the WSTF frictional heating test facility. Analyses of the data generated in the first seconds of the frictional heating test are shown to be effective in determining the friction coefficient between the rubbing interfaces. Different friction coefficients for carobn steel and Monel K-500 are observed. The initial condition of the surface is shown to affect only the initial value of the friction coefficient but to have no significant influence on the average steady-state friction coefficient. Rotational speed and the formation of oxide film on the rotating surfaces are shown to have a significant effect on the friction coefficient.

Zhu, Sheng-Hu↗

L-VISP: LSTM Visualization for Interpretable Symptom Prediction in Patient Cohorts

Symptom modelling in head and neck cancer is challenged by the complexity of heterogeneous patient data, leading to an interest in deep learning approaches. Although Long Short-Term Memory Networks (LSTMs) have shown great results in patient risk prediction, their low interpretability requires data modellers to collaborate with clinical experts to validate the results. We present L-VISP, a human–machine solution that uses visual analytics for LSTM modelling in clinical research. L-VISP uses custom visual encodings to make multiple LSTM variants interpretable, supporting a full range of analysis, from understanding model operations and evaluating performance to interpreting results in a clinical context. We evaluate L-VISP with data modellers and a clinical oncologist and present the takeaways from this multidisciplinary collaboration.

LSTM modeling↗

ION Configuration Editor

The configuration of ION (Inter - planetary Overlay Network) network nodes is a manual task that is complex, time-consuming, and error-prone. This program seeks to accelerate this job and produce reliable configurations. The ION Configuration Editor is a model-based smart editor based on Eclipse Modeling Framework technology. An ION network designer uses this Eclipse-based GUI to construct a data model of the complete target network and then generate configurations. The data model is captured in an XML file. Intrinsic editor features aid in achieving model correctness, such as field fill-in, type-checking, lists of valid values, and suitable default values. Additionally, an explicit "validation" feature executes custom rules to catch more subtle model errors. A "survey" feature provides a set of reports providing an overview of the entire network, enabling a quick assessment of the model s completeness and correctness. The "configuration" feature produces the main final result, a complete set of ION configuration files (eight distinct file types) for each ION node in the network.

Borgen, Richard L.↗

Thermal Data-driven Model Reduction for Enhanced Battery Health Monitoring

Electric aviation faces a major challenge of avoiding potentially catastrophic consequences of the battery’s thermal runaway while keeping the weight of the battery low. Detection of early warning signals of battery failures requires accurate monitoring of the battery’s health throughout its lifespan. However, identifying the parameters of the battery from field data is notoriously difficult. We investigate this problem within the framework of modeling the temperature dynamics of a Li-ion cell during tests simulating loading in electric aircraft flights. It is found that the parameters of a higher-fidelity physics-based thermal model cannot be identified from the simulated flight data. To resolve this issue, we reduce the higher-fidelity thermal model to a model with fewer parameters. The resulting reduced-order model can predict temperature dynamics accurately and is identifiable throughout the cell’s lifespan which allows using the model’s parameters to monitor the state-of-health of the aging cell and detect anomalies in thermal behavior.

Li ion batteries↗