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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Finite-rate entrainment effects on nitrogen oxide (NO x ) emissions in staged combustors

Axially staged combustors offer the potential for achieving low NO x emissions from gas turbines at the elevated temperatures required to achieve at least 65% combined cycle efficiencies. While there is evidence that premixing between the main burner products and secondary stream reduces NO x , it is important to characterize the specific requirements needed to achieve low emissions at gas turbine conditions. This study examines the sensitivity of NO x to finite-rate, large-scale entrainment of the main and secondary streams under the simplifying assumption of infinitely-fast small-scale mixing. Essentially, this allows us to isolate the effects of limited large-scale entrainment rates by using a homogeneous/uniform condition for the entrained and reacting gases. We use a reduced-order reactor network model to examine a generic staged-combustor whose inputs are physical time scales that embody the finite-rate entrainment characteristics. With simulations conducted over a large parameter space at typical operating conditions (25 atm, 650 K air), the results show that, even when small-scale mixing is infinitely fast and the reaction zone is uniform, entrainment significantly affects NO x emissions due to its influence on the equivalence ratio — and thus the temperature and time — at which the entrained mixture ignites. Fuel-air staging is shown to be vital to NO x reduction in most practical cases where entrainment times exceed roughly 1 ms and the secondary stream finishes entraining before the main burner products. A constrained NO x minimization indicates that using the leanest possible main burner and re-routing as much air as possible to the secondary stage is key to low NO x with finite-rate entrainment; for example, less than 10 ppm NO x can be achieved if the secondary stage contains 20% of the total mass flow.

03 NATURAL GAS↗
DOE OSTI2020

Modeling Nanoconfinement Effects Using Active Learning

Predicting the spatial configuration of gas in nanopores of is relevant in applications such as fluid flow forecasting and hydrocarbon reserves estimation. For example, shale reservoirs have suffered from computationally intractable multiscale problems, since fluid properties such as viscosity, density, and adsorption must be calculated by using expensive molecular dynamics (MD) simulations within each nanopore, whereas flow through these connected nanopores must be simulated at the micrometer scale. We utilize machine learning techniques to quickly and accurately model nanoscale confinement effects as an important step toward bridging the nano and micro scales. Our workflow is based on building and training physics-based deep-neural-networks models by learning from a database of MD calculations. The model accounts for the adsorption phenomenon by predicting the statistical distribution of gas inside nanopores. Because large databases of MD calculations are expensive to create, we investigate active learning (AL) as a data set construction strategy. In this workflow, new data are selected based on the model uncertainty via the query-by-committee approach. We show that our workflow obtains accurate models that generalize to real scanning electron microscopy geometries with 1/10th of the number of MD calculations required vs random data set generation. Our method enables the possibility of modeling nanoconfinement effects at the mesoscale, where complex connected sets of nanopores affect flow.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

PSSE Network Reduction

This code can reduce power system network models in PSSE. The user selects single-port or two-port subnetworks for reduction, and the software reduces the subnetwork as described in the paper "Power System Network Reduction for Power Hardware-in-the-Loop Simulation" (submitted).

Wang, Bin↗
DOE OSTI2025

Creation of Self-Semi-Interpenetrating Network Structures in PIM-1 Membranes for Enhanced Physical Aging Resistance

A series of self-semi-interpenetrating network (ssIPN) thin films based on PIM-1 structure were developed by end-cross-linking telechelic PIM-1 oligomers end-capped with curable carboxylic acid groups to form model networks, which are penetrated by linear high-molecular-weight PIM-1 chains. ssIPN films with systematically varied network content ranging from 10 to 30 wt % were comprehensively examined on their microstructure and gas permeation properties. Fresh PIM-1 ssIPN films exhibited gas separation performances close to those of as-cast linear PIM-1, where the films closely followed the upper bound trade-off line, gaining as much selectivity as they lose gas permeability as the network content increases. This indicates that gas permeability is largely preserved despite cross-linking. Wide-angle X-ray scattering supported this observation, with peaks shifting toward lower d-spacing as oligomer content increased, suggesting tighter chain packing with higher cross-linkable oligomer loading. In physical aging studies over two months, all ssIPN films outperform linear PIM-1 for H 2 /CH 4 and O 2 /N 2 separations. Notably, the PIM-1 ssIPN with 10 wt % network content showed the best physical aging resistance, with negligible permeability loss even after one month. Finally, these findings highlight a promising macromolecular strategy for enhancing the physical aging resistance of microporous polymer membranes for gas separation.

PIM-1↗
DOE OSTI2020

Deep transfer learning for star cluster classification: I. application to the PHANGS– HST survey

ABSTRACT We present the results of a proof-of-concept experiment that demonstrates that deep learning can successfully be used for production-scale classification of compact star clusters detected in Hubble Space Telescope(HST) ultraviolet-optical imaging of nearby spiral galaxies ($D\lesssim 20\, \textrm{Mpc}$) in the Physics at High Angular Resolution in Nearby GalaxieS (PHANGS)–HST survey. Given the relatively small nature of existing, human-labelled star cluster samples, we transfer the knowledge of state-of-the-art neural network models for real-object recognition to classify star clusters candidates into four morphological classes. We perform a series of experiments to determine the dependence of classification performance on neural network architecture (ResNet18 and VGG19-BN), training data sets curated by either a single expert or three astronomers, and the size of the images used for training. We find that the overall classification accuracies are not significantly affected by these choices. The networks are used to classify star cluster candidates in the PHANGS–HST galaxy NGC 1559, which was not included in the training samples. The resulting prediction accuracies are 70 per cent, 40 per cent, 40–50 per cent, and 50–70 per cent for class 1, 2, 3 star clusters, and class 4 non-clusters, respectively. This performance is competitive with consistency achieved in previously published human and automated quantitative classification of star cluster candidate samples (70–80 per cent, 40–50 per cent, 40–50 per cent, and 60–70 per cent). The methods introduced herein lay the foundations to automate classification for star clusters at scale, and exhibit the need to prepare a standardized data set of human-labelled star cluster classifications, agreed upon by a full range of experts in the field, to further improve the performance of the networks introduced in this study.

Wei, Wei↗
DOE OSTI2021

Projecting the number of new HIV infections to formulate the "Getting to Zero" strategy in Illinois, USA

Objectives: Getting to Zero (GTZ) initiatives focus on expanding use of antiretroviral treatment (ART) and pre-exposure prophylaxis (PrEP) to eliminate new HIV infections. Computational models help inform policies for implementation of ART and PrEP continuums. Such models, however, vary in their design, and may yield inconsistent predictions. Using multiple approaches can help assess the consistency in results obtained from varied modeling frameworks, and can inform optimal implementation strategies. Methods: A study using three different modeling approaches is conducted. Two approaches use statistical time series analysis techniques that incorporate temporal HIV incidence data. A third approach uses stochastic stimulation, conducted using an agent-based network model (ABNM). All three approaches are used to project HIV incidence among a key population, young Black MSM (YBMSM), over the course of the GTZ implementation period (2016-2030). Results: All three approaches suggest that simultaneously increasing PrEP and ART uptake is likely to be more effective than increasing only one, but increasing ART and PrEP by 20% points may not eliminate new HIV infections among YBMSM. The results further suggest that a 20% increase in ART is likely to be more effective than a 20% increase in PrEP. All three methods consistently project that increasing ART and PrEP by 30% simultaneously can help reach GTZ goals. Conclusions: Increasing PrEP and ART uptake by about 30% might be necessary to accomplish GTZ goals. Such scale-up may require addressing psychosocial and structural barriers to engagement in HIV and PrEP care continuums. ABNMs and other flexible modeling approaches can be extended to examine specific interventions that address these barriers and may provide important data to guide the successful intervention implementation.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Resilient Operations of Networked Microgrids (RONM)

Objective: Improve the resiliency of power systems with optimization-based methods that leverage advanced microgrid technologies to reduce system recovery times after extreme event induced outages. Outcome: First-of-kind, high-fidelity physics-based optimization method for modeling networked microgrids which includes key engineering constraints associated with system recovery after extreme events.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Modeling Electric Vehicle Charging Load Using Origin-Destination Data

The accelerating adoption of electric vehicles (EVs) poses challenges to the power grid, necessitating precise representation of mobility patterns for effective infrastructure upgrades. Traditional simulation-based charging demand estimation faces limitations in generating trip chains reflective of actual travel patterns without complex network modeling. Hence, an innovative agent-based trip chain generation model is introduced to overcome these challenges. Drawing from the National Household Travel Survey (NHTS) and the NextGen NHTS origin-destination add-on data for Clarke County, Georgia, this study proposes a simulation method capturing both temporal and spatial mobility patterns without relying on extensive network topology data. The resulting trip chains predict EV charging load at the Census Block Group level, validated with a 1.03 correlation to actual trip counts, affirming their reflective accuracy. Two charging scenarios, residential-only and charging-everywhere, reveal distinct demand profiles. The charging-everywhere scenario aligns closely with the trip profile, while the residential-only scenario exhibits an afternoon peak slightly surpassing the former. This study contributes a data-driven charging demand estimation methodology, offering critical insights for grid resiliency planning amid the evolving landscape of EV adoption.

Pan, Melrose↗
DOE OSTI2025

Brillouin Sensing with PCA, and PCA-Based Neural Networks for Efficient Temperature Monitoring

This work explores peak estimation techniques in Brillouin Optical Time Domain Analysis (BOTDA), emphasizing both accuracy and efficiency. Euclidean distance measurement method is applied to principal components derived from Brillouin Gain Spectrum data. It offers a major speed advantage being 180 170 times faster than traditional curve fitting methods such as Lorentzian curve fitting, while maintaining similar accuracy. Additionally, a PCA- based neural network model shows significant reduction of peak estimation time compared to Lorentzian fitting. Results show Brillouin frequency shift errors lie under 0.75 MHz in both Euclidean distance-based and neural network-based methods, both of which utilize PCA components. For large data sets and long length fibers, PCA- assisted neural network for peak estimation would be an efficient solution.

Distributed optical fiber sensing↗
DOE OSTI2024

PlantSegNet: 3D point cloud instance segmentation of nearby plant organs with identical semantics

In this study, we introduce PlantSegNet, a novel neural network model for instance segmentation of nearby objects with similar geometric structures. Our work addresses the challenges of instance segmentation of plant point clouds, including the difficulty of annotating and labeling point clouds, the loss of local structural information in neural network components, and the generation of large numbers of incorrect small clusters due to poor choices of the loss function. One of the key contributions of our approach is a digital twin of sorghum, i.e., a procedural sorghum model, which was used to generate point clouds of sorghum fields. This allowed us to create a large-scale, annotated, synthetic dataset of sorghum plants that we used to train our PlantSegNet model. We demonstrated the effectiveness of our method in segmenting instances of sorghum leaves grown in outdoor field settings. To the best of our knowledge, this is the first study to address this specific instance segmentation problem for plants grown in such a setting. We compared our proposed method with other state-of-the-art methods for indoor settings, including SGPN and TreePartNet, on both synthetic and real data. Furthermore, our results show that PlantSegNet outperforms these methods regarding accuracy, robustness, and efficiency.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

FiberFlex: Real-time FPGA-based Intelligent and Distributed Fiber Sensor System for Pedestrian Recognition

In recent years, security monitoring of public places and critical infrastructure has heavily relied on the widespread use of cameras, raising concerns about personal privacy violations. To balance the need for effective security monitoring with the protection of personal privacy, we explore the potential of optical fiber sensors for this application. This article proposes FiberFlex, an intelligent and distributed fiber sensor system. Ultizing Field Programmable Gate Arrays (FPGA) high-level synthesis (HLS) acceleration, FiberFlex offers real-time pedestrian detection by co-designing the entire pipeline of optical signal acquisition, processing, and recognition networks based on the principles of optical fiber sensing. As a promising alternative to traditional camera-based monitoring systems, FiberFlex achieves pedestrian detection by analyzing the vibration patterns caused by pedestrian footsteps, enabling security monitoring while preserving individual privacy. FiberFlex comprises three modules: First , fiber-optic sensing system: A fiber-optic distributed acoustic sensing (DAS) system is built and used to measure the ground vibration waves generated by people walking. Second , algorithms: We first collect the training data by measuring the ground vibration waves, label the data, and use the data to train the neural network models to perform pedestrian recognition. Third , hardware accelerators: We use HLS tools to design hardware modules on FPGA for data collection and pre-processing and integrate them with the downstream neural network accelerators to perform in-line real-time pedestrian detection. The final detection results are sent back from FPGA to the host CPU. We implement our system FiberFlex with the in-house built DAS system and AMD/Xilinx Kintex7 FPGA KC705 board and verify the whole system using the real-world collected data. We conduct recognition tests on five test subjects of varying ages, heights, and weights in a fixed sensing area. Each subject experienced 20 real-time recognition tests using their daily walking habits, and the subjects were given adequate rest between tests. After 100 tests on five test subjects, the overall real-time recognition accuracy exceeded \(88.0\%\) . The whole system uses 55 W of power, 33 W in the optical DAS system and 22 W in the FPGA. Relying on its end-to-end interdisciplinary design, FiberFlex seamlessly combines fiber-optic sensors with FPGA accelerators to enable low-power real-time security monitoring without compromising privacy, making it a valuable addition to the existing security monitoring network. According to FiberFlex, more valuable research can be conducted in the future, such as fall monitoring for the elderly, migration of identification networks between different application scenarios, and improvement of anti-interference performance in more complex environments. In future perception networks, where the “eyes” are not feasible, let’s use fiber optic touch instead.

Distributed↗
DOE OSTI2026

Neural Scaling Laws of Deep ReLU and Deep Operator Network: A Theoretical Study

Neural scaling laws play a pivotal role in the performance of deep neural networks and have been observed in a wide range of tasks. However, a complete theoretical framework for understanding these scaling laws remains underdeveloped. In this paper, we explore the neural scaling laws for deep operator networks, which involve learning mappings between function spaces, with a focus on the Chen and Chen style architecture. These approaches, which include the popular Deep Operator Network (DeepONet), approximate the output functions using a linear combination of learnable basis functions and coefficients that depend on the input functions. We establish a theoretical framework to quantify the neural scaling laws by analyzing its approximation and generalization errors. We articulate the relationship between the approximation and generalization errors of deep operator networks and key factors such as network model size and training data size. Moreover, we address cases where input functions exhibit low-dimensional structures, allowing us to derive tighter error bounds. These results also hold for deep ReLU networks and other similar structures. Our results offer a partial explanation of the neural scaling laws in operator learning and provide a theoretical foundation for their applications.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Towards interpretable Cryo-EM: disentangling latent spaces of molecular conformations

Molecules are essential building blocks of life and their different conformations (i.e., shapes) crucially determine the functional role that they play in living organisms. Cryogenic Electron Microscopy (cryo-EM) allows for acquisition of large image datasets of individual molecules. Recent advances in computational cryo-EM have made it possible to learn latent variable models of conformation landscapes. However, interpreting these latent spaces remains a challenge as their individual dimensions are often arbitrary. The key message of our work is that this interpretation challenge can be viewed as an Independent Component Analysis (ICA) problem where we seek models that have the property of identifiability. That means, they have an essentially unique solution, representing a conformational latent space that separates the different degrees of freedom a molecule is equipped with in nature. Thus, we aim to advance the computational field of cryo-EM beyond visualizations as we connect it with the theoretical framework of (nonlinear) ICA and discuss the need for identifiable models, improved metrics, and benchmarks. Moving forward, we propose future directions for enhancing the disentanglement of latent spaces in cryo-EM, refining evaluation metrics and exploring techniques that leverage physics-based decoders of biomolecular systems. Moreover, we discuss how future technological developments in time-resolved single particle imaging may enable the application of nonlinear ICA models that can discover the true conformation changes of molecules in nature. The pursuit of interpretable conformational latent spaces will empower researchers to unravel complex biological processes and facilitate targeted interventions. This has significant implications for drug discovery and structural biology more broadly. More generally, latent variable models are deployed widely across many scientific disciplines. Thus, the argument we present in this work has much broader applications in AI for science if we want to move from impressive nonlinear neural network models to mathematically grounded methods that can help us learn something new about nature.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

SympGNNs: Symplectic Graph Neural Networks for identifying high-dimensional Hamiltonian systems and node classification

Existing neural network models to learn Hamiltonian systems, such as SympNets, although accurate in low-dimensions, struggle to learn the correct dynamics for high-dimensional many-body systems. Herein, we introduce Symplectic Graph Neural Networks (SympGNNs) that can effectively handle system identification in high-dimensional Hamiltonian systems, as well as node classification. SympGNNs combine symplectic maps with permutation equivariance, a property of graph neural networks. Specifically, we propose two variants of SympGNNs: (i) G-SympGNN and (ii) LA-SympGNN, arising from different parameterizations of the kinetic and potential energy. We demonstrate the capabilities of SympGNN on two physical examples: a 40-particle coupled Harmonic oscillator, and a 2000-particle molecular dynamics simulation in a two-dimensional Lennard-Jones potential. Furthermore, we demonstrate the performance of SympGNN in the node classification task, achieving accuracy comparable to the state-of-the-art. Finally, we also empirically show that SympGNN can overcome the oversmoothing and heterophily problems, two key challenges in the field of graph neural networks.

Deep learning↗
DOE OSTI2024

Open Call LDRD: Physically Informed Autoencoders for Galactic Redshift Regression

Physical constraints have been suggested to make neural network models more generalizable, act scientifically plausible, and be more data-efficient over unconstrained baselines. In this report, we present preliminary work on evaluating the effects of adding soft physical constraints to computer vision neural networks trained to estimate the conditional density of redshift on input galaxy images for the Sloan Digital Sky Survey. We introduce physically motivated soft constraint terms that are not implemented with differential or integral operators. We frame this work as a simple ablation study where the effect of including soft physical constraints is compared to an unconstrained baseline. We compare networks using standard point estimate metrics for photometric redshift estimation, as well as metrics to evaluate how faithful our conditional density estimate represents the probability over the ensemble of our test dataset. We find no evidence that the implemented soft physical constraints are more effective regularizers than augmentation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Using an Advanced Distribution Management System Test Bed to Evaluate the Impact of Model Quality on Volt/VAR Optimization: Preprint

In this paper, we present a test bed for evaluating existing and future advanced distribution management system (ADMS) applications in a realistic laboratory setting, including other utility management systems and field equipment. We present an example of using it to evaluate the impact of the ADMS network model quality on a Volt/VAR optimization (VVO) application. The test bed integrates a commercial ADMS with a real-time simulation model of a utility distribution feeder. Representative power and controller hardware are integrated through hardware-in-the-loop (HIL) techniques. The performance of the ADMS VVO application is also evaluated for different levels of measurement density. Initial results indicate that a higher model quality achieves the highest possible energy savings while avoiding voltage violations, whereas a lower model quality results in increased energy savings but at the expense of more voltage violations.

ADMS↗
DOE OSTI2023

Supercritical fluids behave as complex networks

Abstract Supercritical fluids play a key role in environmental, geological, and celestial processes, and are of great importance to many scientific and engineering applications. They exhibit strong variations in thermodynamic response functions, which has been hypothesized to stem from the microstructural behavior. However, a direct connection between thermodynamic conditions and the microstructural behavior, as described by molecular clusters, remains an outstanding issue. By utilizing a first-principles-based criterion and self-similarity analysis, we identify energetically localized molecular clusters whose size distribution and connectivity exhibit self-similarity in the extended supercritical phase space. We show that the structural response of these clusters follows a complex network behavior whose dynamics arises from the energetics of isotropic molecular interactions. Furthermore, we demonstrate that a hidden variable network model can accurately describe the structural and dynamical response of supercritical fluids. These results highlight the need for constitutive models and provide a basis to relate the fluid microstructure to thermodynamic response functions.

42 ENGINEERING↗