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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 793 records · Page 44

Microbial models with data‐driven parameters predict stronger soil carbon responses to climate change

Abstract Long‐term carbon (C) cycle feedbacks to climate depend on the future dynamics of soil organic carbon ( SOC ). Current models show low predictive accuracy at simulating contemporary SOC pools, which can be improved through parameter estimation. However, major uncertainty remains in global soil responses to climate change, particularly uncertainty in how the activity of soil microbial communities will respond. To date, the role of microbes in SOC dynamics has been implicitly described by decay rate constants in most conventional global carbon cycle models. Explicitly including microbial biomass dynamics into C cycle model formulations has shown potential to improve model predictive performance when assessed against global SOC databases. This study aimed to data‐constrained parameters of two soil microbial models, evaluate the improvements in performance of those calibrated models in predicting contemporary carbon stocks, and compare the SOC responses to climate change and their uncertainties between microbial and conventional models. Microbial models with calibrated parameters explained 51% of variability in the observed total SOC , whereas a calibrated conventional model explained 41%. The microbial models, when forced with climate and soil carbon input predictions from the 5th Coupled Model Intercomparison Project ( CMIP 5), produced stronger soil C responses to 95 years of climate change than any of the 11 CMIP 5 models. The calibrated microbial models predicted between 8% (2‐pool model) and 11% (4‐pool model) soil C losses compared with CMIP 5 model projections which ranged from a 7% loss to a 22.6% gain. Lastly, we observed unrealistic oscillatory SOC dynamics in the 2‐pool microbial model. The 4‐pool model also produced oscillations, but they were less prominent and could be avoided, depending on the parameter values.

Hararuk, Oleksandra↗

Efficient Workflows for Curation of Heterogeneous Data Supporting Modeling of U-Nb Alloy Aging

These are slides from a presentation summarizing a graduate research associate's summer project. The following topics are covered in these slides: data challenges in materials, aging in U-Nb Alloys, Building an Aging Model, Different Phase Trans. in U-Nb, the Challenge, Storing Materials Data, Example Data Source, Organizing Data: What is a Schema?, What does a "XML Schema" look like?, Our Data Schema: Nice and Simple, Storing Data: Materials Data Curation System (MDCS), Problem with MDCS: Slow Data Entry, Getting Literature into MDCS, Staging Data in Excel Document, Final Result: MDCS Records, Analyzing Image Data, Process for Making TTT Diagram, Bottleneck Number 1: Image Analysis, Fitting a TTP Boundary, Fitting a TTP Curve: Comparable Results, How Does it Compare to Our Data?, Image Analysis Workflow, Curating Hardness Records, Hardness Data: Two Key Decisions, Before Peak Age? - Automation, Interactive Viz, Which Transformation?, Microstructure-Informed Model, Tracking the Entire Process, General Problem with Property Models, Pinyon: Toolkit for Managing Model Creation, Tracking Individual Decisions, Jupyter: Docs and Code in One File, Hardness Analysis Workflow, Workflow for Aging Models, and conclusions.

36 MATERIALS SCIENCE↗

A comparison of the radio data and model calculations of Jupiter's synchrotron radiation. I - The high energy electron distribution in Jupiter's inner magnetosphere. II - East-west asymmetry in the radiation belts as a function of Jovian longitude

A comparison has been made between detailed model calculations of Jupiter's synchrotron radiation and the radio data at wavelengths of 6, 21, and 50 cm. The calculations were performed for a Jovian longitude of 200 deg and were based on the multipole field configurations as derived from the Pioneer data. The electron distribution in the inner magnetosphere was derived as a function of energy, pitch angle, and spatial coordinates. In addition, the hot region or east-west asymmetry in the radiation belts is investigated. It is suggested that this asymmetry is due to the combined effect of an overabundance of electrons at jovicentric longitudes of 240-360 deg and the existence of a dusk-to-dawn directed electric field over the inner magnetosphere generated by the wind system in the upper atmosphere.

De Pater, I.↗

DaMoScope and its internet graphics for the visual control of adjusting mathematical models describing experimental data

The experience of using the dynamic atlas of the experimental data and mathematical models of their description in the problems of adjusting parametric models of observable values depending on kinematic variables is presented. The functional possibilities of an image of a large number of experimental data and the models describing them are shown by examples of data and models of observable values determined by the amplitudes of elastic scattering of hadrons. The Internet implementation of an interactive tool DaMoScope and its interface with the experimental data and codes of adjusted parametric models with the parameters of the best description of data are schematically shown. The DaMoScope codes are freely available.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

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↗

Demand-Side Grid Model (dsgrid) Data from the Electrification Futures Project (EFS)

This data set contains the full-resolution and state-level data described in the linked technical report (https://www.nrel.gov/docs/fy18osti/71492.pdf). It can be accessed with the NREL-dsgrid-legacy-efs-api, available on GitHub at https://github.com/dsgrid/dsgrid-legacy-efs-api and through PyPI (pip install NREL-dsgrid-legacy-efs-api). The data format is HDF5. The API is written in Python. This initial dsgrid data set, whose description was originally published in 2018, covers electricity demand in the contiguous United States (CONUS) for the historical year of 2012. It is a proof-of-concept demonstrating the feasibility of reconciling bottom-up demand modeling results with top-down information about electricity demand to create a more detailed description than is possible with either type of data source on its own. The result is demand data that is more highly resolved along geographic, temporal, sectoral, and end-use dimensions as may be helpful for conducting electricity sector-wide "what-if" analysis of, e.g., energy efficiency, electrification, and/or demand flexibility. Although we conducted bottom-up versus top-down validation, the final residuals were significant, especially at higher geographic and temporal resolution. Please see the Executive Summary and/or Section 3 of the report to obtain an understanding of the data set limitations before deciding whether these data are suitable for any particular use case. New dsgrid datasets are under development. Please visit https://www.nrel.gov/analysis/dsgrid.html for the latest information which is also linked in the data resources.

analysis↗

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.↗

Data-driven models of nonautonomous systems

Nonautonomous dynamical systems are characterized by time-dependent inputs, which complicates the discovery of predictive models describing the spatiotemporal evolution of the state variables of quantities of interest from their temporal snapshots. When dynamic mode decomposition (DMD) is used to infer a linear model, this difficulty manifests itself in the need to approximate the time-dependent Koopman operators. Our approach is to approximate the original nonautonomous system with a modified system derived via a local parameterization of the time-dependent inputs. The modified system comprises a sequence of local parametric systems, which are subsequently approximated by a parametric surrogate model using the DRIPS (dimension reduction and interpolation in parameter space) framework. The offline step of DRIPS relies on DMD to build a linear surrogate model, endowed with reduced-order bases for the observables mapped from training data. The online step interpolates on suitable manifolds to construct a sequence of iterative parametric surrogate models; the target/test parameter points on these manifolds are specified by a local parameterization of the test time-dependent inputs. Here, we use numerical experimentation to demonstrate the robustness of our method and compare its performance with that of deep neural networks.

97 MATHEMATICS AND COMPUTING↗

Development of a New Chelation Model: Bioassay Data Interpretation and Dose Assessment after Plutonium Intake via Wound and Treatment with DTPA

The administration of chelation therapy to treat significant intakes of actinides, such as plutonium, affects the actinide’s normal biokinetics. In particular, it enhances the actinide’s rate of excretion, such that the standard biokinetic models cannot be applied directly to the chelation-affected bioassay data in order to estimate the intake and assess the radiation dose. Here we propose a new chelation model that can be applied to the chelation-affected bioassay data after plutonium intake via wound and treatment with DTPA. In the proposed model, chelation is assumed to occur in the blood, liver, and parts of the skeleton. Ten datasets, consisting of measurements of 14 C-DTPA, 238 Pu, and 239 Pu involving humans given radiolabeled DTPA and humans occupationally exposed to plutonium via wound and treated with chelation therapy, were used for model development. The combined dataset consisted of daily and cumulative excretion (urine and feces), wound counts, measurements of excised tissue, blood, and post-mortem tissue analyses of liver and skeleton. The combined data were simultaneously fit using the chelation model linked with a plutonium systemic model, which was linked to an ad hoc wound model. The proposed chelation model was used for dose assessment of the wound cases used in this study.

60 APPLIED LIFE SCIENCES↗

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↗

Steady-State Comparison of GS-IHP Field Data to Modeled Performance

Field tests were conducted over the winter and summer of 2011 on a prototype (ground-source integrated heat pump (GS-IHP) in Oak Ridge, TN. The extensive field test data was filtered to provide a subset of near-steady-state operation data suitable for comparison to modeled steadystate performance. On-site power use characteristics of the compressor, blower, and pumps and other operational measurements were used to calibrate the system model. Comparisons were made for four modes of operation: space heating, dedicated water heating, space cooling, and combined space cooling and water heating. Analysis results suggest that the field unit was undercharged, especially in the combined space cooling and water heating mode. The fully calibrated model agreed on average to within 2% on capacity, power, and COP/EER for the space heating and cooling modes. Average differences were larger for the water heating modes, ranging from 3 to 11%.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Integrating proteomic or transcriptomic data into metabolic models using linear bound flux balance analysis

Abstract Motivation Transcriptomics and proteomics data have been integrated into constraint-based models to influence flux predictions. However, it has been reported recently for Escherichia coli and Saccharomyces cerevisiae, that model predictions from parsimonious flux balance analysis (pFBA), which does not use expression data, are as good or better than predictions from various algorithms that integrate transcriptomics or proteomics data into constraint-based models. Results In this paper, we describe a novel constraint-based method called Linear Bound Flux Balance Analysis (LBFBA), which uses expression data (either transcriptomic or proteomic) to predict metabolic fluxes. The method uses expression data to place soft constraints on individual fluxes, which can be violated. Parameters in the soft constraints are first estimated from a training expression and flux dataset before being used to predict fluxes from expression data in other conditions. We applied LBFBA to E.coli and S.cerevisiae datasets and found that LBFBA predictions were more accurate than pFBA predictions, with average normalized errors roughly half of those from pFBA. For the first time, we demonstrate a computational method that integrates expression data into constraint-based models and improves quantitative flux predictions over pFBA. Availability and implementation Code is available in the Supplementary data available at Bioinformatics online. Supplementary information Supplementary data are available at Bioinformatics online.

Tian, Mingyuan↗

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.↗

Alaskan carbon-climate feedbacks will be weaker than inferred from short-term manipulations: Alaskan Benchmark Data and Model runs

This submission aimed to assess differences in short-term step warming manipulations and long-term chronic response to climate change in Alaskan ecosystems. Briefly, climate warming is occurring fastest at high latitudes. Based on short-term field experiments, this warming is projected to stimulate soil organic matter decomposition, and promote a positive feedback to climate change. We show here that the tightly coupled, nonlinear nature of high-latitude ecosystems implies that short-term (< 10 year) warming experiments produce emergent ecosystem carbon stock temperature sensitivities inconsistent with emergent multi-decadal responses. We first demonstrate that a well-tested mechanistic ecosystem model accurately represents observed carbon cycle and active layer depth responses to short-term summer warming in four diverse Alaskan sites. We then show that short-term warming manipulations do not capture the non-linear, long-term dynamics of vegetation, and thereby soil organic matter, that occur in response to thermal, hydrological, and nutrient transformations belowground. Our results demonstrate significant spatial heterogeneity in multi-decadal Arctic carbon cycle trajectories and argue for more mechanistic models to improve predictive capabilities.The model used in the current study is available publicly (https://github.com/jinyun1tang/ECOSYS), and the current submission contains the python/ matlab codes for analyzing output from the model (includng a readme file to explain the codes). The benchmark data, also enclosed, was collected from a range of published and publicly available sources (extracted using GRABIT: https://www.mathworks.com/matlabcentral/fileexchange/7173-grabit). These sources describe warming induced changes in tundra/ boreal ecosystems.

54 ENVIRONMENTAL SCIENCES↗