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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 271 records · Page 15

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DOE OSTI2022

SDSS-IV MaStar: Data-driven Parameter Derivation for the MaStar Stellar Library

The Mapping Nearby Galaxies at Apache Point Observatory (MaNGA) Stellar Library (MaStar) is a large collection of high-quality empirical stellar spectra designed to cover all spectral types and ideal for use in the stellar population analysis of galaxies observed in the MaNGA survey. The library contains 59,266 spectra of 24,130 unique stars with spectral resolution R ~ 1800 and covering a wavelength range of 3622–10,354 Å. In this work, we derive five physical parameters for each spectrum in the library: effective temperature (T eff ), surface gravity ($\mathrm{log} g$), metallicity ([Fe/H]), microturbulent velocity ($\mathrm{log}({v}_{\mathrm{micro}})$), and alpha-element abundance ([α/Fe]). These parameters are derived with a flexible data-driven algorithm that uses a neural network model. We train a neural network using the subset of 1675 MaStar targets that have also been observed in the Apache Point Observatory Galactic Evolution Experiment (APOGEE), adopting the independently-derived APOGEE Stellar Parameter and Chemical Abundance Pipeline parameters for this reference set. For the regions of parameter space not well represented by the APOGEE training set (7000 ≤ T ≤ 30,000 K), we supplement with theoretical model spectra. We present our derived parameters along with an analysis of the uncertainties and comparisons to other analyses from the literature.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

A Privacy Preserving Distributed Model Identification Algorithm for Power Distribution Systems

Distributed control/optimization is a promising approach for network systems due to its advantages over centralized schemes, such as robustness, cost-effectiveness, and improved privacy. However, distributed methods can have drawbacks, such as slower convergence rates due to limited knowledge of the overall network model. Additionally, ensuring privacy in the communication of sensitive information can pose implementation challenges. To address this issue, we propose a distributed model identification algorithm that enables each agent to identify the sub-model that characterizes the relationship between its local control and the overall system outputs. The proposed algorithm maintains the privacy of local agents by only communicating through dummy variables. We demonstrate the efficacy of our algorithm in the context of power distribution systems by applying it to the voltage regulation of a modified IEEE distribution system. The proposed algorithm is well-suited to the needs of power distribution controls and offers an effective solution to the challenges of distributed model identification in network systems.

data-driven modeling↗

DOE OSTI2025

Integrating Ultra-Coarse-Grained Protein Models into Accessible Workflows for Multiscale Molecular Dynamics

To capture protein conformational transitions using molecular dynamics (MD), several simulation resolutions covering different spatial and temporal scales are typically needed. All-atom (AA) simulations provide fine resolution, but are computationally infeasible for large systems over longer durations. Coarse-grained (CG) and ultra-coarse-grained (UCG) models have a lower resolution and computational cost while still being able to conserve essential protein features. Prior work on a Multiscale Machinelearned Modeling Infrastructure (MuMMI) combined both AA and CG simulations to study RAS-RAF protein interactions, leveraging CG models for longer time scales and using AA to investigate unusual conformations in greater detail. However, MuMMI is still resource-intensive, and this study aims to maximize exploration of the protein conformational space while reducing computational cost. In this paper, we build on prior work that integrates UCG models based on heterogeneous elastic network modeling (hENM) into the MuMMI workflow. We demonstrate that UCG models enable accurate sampling of protein conformations, focusing on simulating RAS-RAF protein interactions. Using higher-resolution CG Martini simulation data, we can automatically refine intramolecular interactions in UCG models. We present a scalable Python package that uses fluctuations observed in higher-resolution CG Martini simulations to estimate bond coefficients of the UCG model. We built novel machine learning-based backmapping methods to recover more detailed CG Martini structures from UCG structures, using diffusion models to learn the mapping between scales. Finally, we present UCG-mini-MuMMI, an accessible and less compute-intensive version of MuMMI as a resource for the scientific community. Incorporating UCG models into MD studies is applicable to a broad range of systems and proteins, and our study offers insights into the advantages and limitations of these methods.

Chemical structure↗

DOE OSTI2024

VOTCA: multiscale frameworks for quantum and classical simulations in soft matter

Many physical phenomena in liquids and soft matter are multiscale by nature and can involve processes with quantum and classical degrees of freedom occurring over a vast range of length- and timescales. Examples range from structure formation processes of complex polymers or even polymer blends (Svaneborg & Everaers, 2023) on the classical side to charge and energy transport and conversion processes (Lee et al., 2019) involving explicit electronic and, therefore, quantum information. The Versatile Object-oriented Toolkit for Coarse-graining Applications (VOTCA) provides multiscale frameworks built on a comprehensive set of methods for the development of classical coarse-grained potentials (VOTCA-CSG) as well as state-of-the art excited state electronic structure methods based on density-functional and many-body Green’s function theories, coupled in mixed quantum-classical models and used in kinetic network models (VOTCA-XTP).

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Progress on Machine Learning for the SNS High Voltage Converter Modulators

The High-Voltage Converter Modulators (HVCM) used to power the klystrons in the Spallation Neutron Source (SNS) linac were selected as one area to explore machine learning due to reliability issues in the past and the availability of large sets of archived waveforms. Progress in the past two years has resulted in generating a significant amount of simulated and measured data for training neural network models such as recurrent neural networks, convolutional neural networks, and variational autoencoders. Applications in anomaly detection, fault classification, and prognostics of capacitor degradation were pursued in collaboration with the Jefferson Laboratory, and early promising results were achieved. This paper will discuss the progress to date and present results from these efforts.

Pappas, Chris↗

DOE OSTI2023

A Privacy Preserving Distributed Model Identification Algorithm for Power Distribution Systems: Preprint

data-driven modeling↗

DOE OSTI2020

Deep learning model to detect various synchrophasor data anomalies

High-density synchrophasors provide valuable information for power grid situational awareness, operation and control. Unfortunately, due to factors including communication instability and hardware failure, their data quality can be greatly deteriorated by anomalies. Since the anomalies can impact the performance of the synchrophasor applications, it is of paramount significance to propose a model to detect anomalies in synchrophasor. In this study, a convolutional neural network model is established to detect and classify the anomalies in the synchrophasor measurements. Additionally, four types of anomalies observed in actual synchrophasors including erroneous patterns, random spikes, missing points and high-frequency interferences are considered in this study. The proposed model is extensively evaluated via field-collected measurements from the synchrophasor network in Jiangsu grid, China. The superior performance of the proposed model indicates the great potential of using deep learning for the detection of abnormal synchrophasor measurements.

42 ENGINEERING↗

DOE OSTI2022

Accurate Compression of Tabulated Chemistry Models with Partition of Unity Networks

Tabulated chemistry models are widely used to simulate large-scale turbulent fires in applications including energy generation and fire safety. Tabulation via piecewise Cartesian interpolation suffers from the curse-of-dimensionality, leading to a prohibitive exponential growth in parameters and memory usage as more dimensions are considered. Artificial neural networks (ANNs) have attracted attention for constructing surrogates for chemistry models due to their ability to perform high-dimensional approximation. However, due to well-known pathologies regarding the realization of suboptimal local minima during training, in practice they do not converge and provide unreliable accuracy. Partition of unity networks (POUnets) are a recently introduced family of ANNs which preserve notions of convergence while performing high-dimensional approximation, discovering a mesh-free partition of space which may be used to perform optimal polynomial approximation. In this work, we assess their performance with respect to accuracy and model complexity in reconstructing unstructured flamelet data representative of nonadiabatic pool fire models. Our results show that POUnets can provide the desirable accuracy of classical spline-based interpolants with the low memory footprint of traditional ANNs while converging faster to significantly lower errors than ANNs. For example, we observe POUnets obtaining target accuracies in two dimensions with 40 to 50 times less memory and roughly double the compression in three dimensions. We also address the practical matter of efficiently training accurate POUnets by studying convergence over key hyperparameters, the impact of partition/basis formulation, and the sensitivity to initialization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

A conceptual model for how to design for building envelope characteristics. Impact of thermal comfort intervals and thermal mass on commercial buildings in U.S. climates

The paper presents a simplified conceptual model for energy demand calculations based on building envelope characteristics, thermal mass and local climate. It is based on a network model and lumped analysis of the dynamic process. Characteristic parameters for the buildings are suggested; Driving temperature (DT), Driving temperature difference, (DTD), External Load Temperature (ELT), and Thermal Load Resistance (TLR). The Building Envelope Performance ( BEP 0 ), based on a controlled constant indoor temperature is introduced. Solution techniques using stable explicit forward differences based on analytical solutions are derived. The conceptual model has been used for mapping the Driving temperature difference and introduced two performance factors and . The first factor represents the effect of thermal comfort interval and thermal mass on the energy demand. The latter represents the ratio between cooling and heating energy demand. These three parameters and factors have been visualized on U.S. maps and enable a possibility to communicate the demand of energy, and cooling and the coupling to building characteristics, in a concise way.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2020

Phase-selection algorithms to minimize cost and imbalance in U.S. synthetic distribution systems

Not Available

Postigo, Fernando↗

DOE OSTI2022

Uncertainty Quantification Framework for Predicting Material Response with Large Number of Parameters: Application to Creep Prediction in Ferritic-Martensitic Steels Using Combined Crystal Plasticity and Grain Boundary Models

This paper presents an uncertainty quantification (UQ) framework for the physics-based model prediction of material response with a large number of parameters. The application problem presented in this work is that of predicting creep in Grade 91 steel at 600°C. The material response is defined with a physically based microstructural model with constitutive equations emulating several observed phenomena in Grade 91 and embodied into an explicit geometry mesoscale finite element model for prior austenite grains and grain boundaries. Creep within the grains and in grain boundaries are represented by crystal plasticity for dislocation motion and a physics-based model for cavity growth and nucleation, respectively. The creep behavior of this material is influenced by several parameters, some of which have a wide range of variation based on experimental data. UQ combined with microstructural modeling can discover the core microstructural causes of experimental variability, leading to improved materials with lower variability in critical long-term material properties. In this study, we investigate the model's uncertainty to identify material properties that may be modified during production to increase creep life and analyze different components of the crystal plasticity model for improvements. For this purpose, a quantity of interest is defined as time to minimum creep rate, which correlates well to the creep failure of the material. A deep neural network model was trained and validated to be used as a surrogate for the finite element model. Then, a variance-based sensitivity analysis is performed on the surrogate model to find the Sobol indices of the input parameters in respect to the output quantity of interest. The Sobol indices are used to reduce the dimensionality of the model. Generalized polynomial chaos expansion is used on the reduced basis models to propagate the uncertainty from the input parameters to the quantity of interest using the deep neural network surrogate model. These results are benchmarked against uncertainty propagation using Monte Carlo simulations. In conclusion, the UQ performed through the reduced basis model captures almost all the uncertainty in the model with significantly fewer simulations, making it possible to perform the UQ directly via simulations with the finite element model rather than surrogate machine-learned models.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Differentially Private Synthesis and Sharing of Network Data Via Bayesian Exponential Random Graph Models

Abstract Network data often contain sensitive relational information. One approach to protecting sensitive information while offering flexibility for network analysis is to share synthesized networks based on the information in originally observed networks. We employ differential privacy (DP) and exponential random graph models (ERGMs) and propose the DP-ERGM method to synthesize network data. We apply DP-ERGM to two real-world networks. We then compare the utility of synthesized networks generated by DP-ERGM, the DyadWise Randomized Response (DWRR) approach, and the Synthesis through Conditional distribution of Edge given nodal Attribute (SCEA) approach. In general, the results suggest that DP-ERGM preserves the original information significantly better than two other approaches in network structural statistics and inference for ERGMs and latent space models. Furthermore, DP-ERGM satisfies node DP through modeling the global network structure with ERGM, a stronger notion of privacy than the edge DP under which DWRR and SCEA operate.

graph synthesis↗

DOE OSTI2023

A network analysis of the long-term quality of life and mental distress of COVID-19 survivors 1 year after hospital discharge

Objectives COVID-19 survivors suffer from persistent mental distress and impaired quality of life (QOL) after recovery from the infection. However, the symptom-symptom interaction between these psychological variables remained unexplored. The present study aimed to determine the symptom network of mental distress (depression, anxiety, sleep disturbance, fatigue, and post-traumatic stress disorder) and their association with QOL among 535 COVID-19 survivors 1 year after hospital discharge. Methods 9-item Patient Health Questionnaire, 7-item Generalized Anxiety Disorder Scale, Chalder fatigue scale, Impact of Event Scale-Revised, Pittsburgh Sleep Quality Index, and 36-Item Short-Form Health Survey were applied to measure depression, anxiety, fatigue, PTSD, sleep disturbances, and QOL, respectively. Two networks were estimated using Gaussian graphical model. Network 1 consisted of mental symptoms to determine the central and bridge symptoms. Network 2 additionally included QOL to determine which mental symptoms were mostly related to QOL. Results 60% of the COVID-19 survivors experienced mental distress 1 year after hospital discharge. Uncontrollable and excessive worry, psychomotor symptoms, intrusion, and daytime dysfunction were the most central symptoms. Daytime dysfunction and fatigue (especially mental fatigue and loss of energy) served as the bridge symptoms across the mental distress network and exhibited the most substantial association with QOL. Conclusion Our study demonstrated several key symptoms that played a vital role in mental distress and QOL among COVID-19 survivors. Prompt screening and targeted interventions for these symptoms might hold great promise in preventing mental distress and improving QOL in COVID-19 survivors.

Peng, Pu↗

DOE OSTI2021

Predicting Energetics Materials’ Crystalline Density from Chemical Structure by Machine Learning

To expedite new molecular compound development, a long-sought goal within the chemistry community has been to predict molecules’ bulk properties of interest a priori to synthesis from a chemical structure alone. In this work, we demonstrate that machine learning methods can indeed be used to directly learn the relationship between chemical structures and bulk crystalline properties of molecules, even in the absence of any crystal structure information or quantum mechanical calculations. We focus specifically on a class of organic compounds categorized as energetic materials called high explosives (HE) and predicting their crystalline density. An ongoing challenge within the chemistry machine learning community is deciding how best to featurize molecules as inputs into machine learning models—whether expert handcrafted features or learned molecular representations via graph-based neural network models—yield better results and why. We evaluate both types of representations in combination with a number of machine learning models to predict the crystalline densities of HE-like molecules curated from the Cambridge Structural Database, and we report the performance and pros and cons of our methods. Our message passing neural network (MPNN) based models with learned molecular representations generally perform best, outperforming current state-of-the-art methods at predicting crystalline density and performing well even when testing on a data set not representative of the training data. However, these models are traditionally considered black boxes and less easily interpretable. Here, to address this common challenge, we also provide a comparison analysis between our MPNN-based model and models with fixed feature representations that provides insights as to what features are learned by the MPNN to accurately predict density.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Robust errant beam prognostics with conditional modeling for particle accelerators

Abstract Particle accelerators are complex and comprise thousands of components, with many pieces of equipment running at their peak power. Consequently, they can fault and abort operations for numerous reasons, lowering efficiency and science output. To avoid these faults, we apply anomaly detection techniques to predict unusual behavior and perform preemptive actions to improve the total availability. Supervised machine learning (ML) techniques such as siamese neural network models can outperform the often-used unsupervised or semi-supervised approaches for anomaly detection by leveraging the label information. One of the challenges specific to anomaly detection for particle accelerators is the data’s variability due to accelerator configuration changes within a production run of several months. ML models fail at providing accurate predictions when data changes due to changes in the configuration. To address this challenge, we include the configuration settings into our models and training to improve the results. Beam configurations are used as a conditional input for the model to learn any cross-correlation between the data from different conditions and retain its performance. We employ conditional siamese neural network (CSNN) models and conditional variational auto encoder (CVAE) models to predict errant beam pulses at the spallation neutron source under different system configurations and compare their performance. We demonstrate that CSNNs outperform CVAEs in our application.

43 PARTICLE ACCELERATORS↗

DOE OSTI2022

A Novel Method for Controlling Crud Deposition in Nuclear Reactors Using Optimization Algorithms and Deep Neural Network Based Surrogate Models

This work presents the use of a high-fidelity neural network surrogate model within a Modular Optimization Framework for treatment of crud deposition as a constraint within light-water reactor core loading pattern optimization. The neural network was utilized for the treatment of crud constraints within the context of an advanced genetic algorithm applied to the core design problem. This proof-of-concept study shows that loading pattern optimization aided by a neural network surrogate model can optimize the manner in which crud distributes within a nuclear reactor without impacting operational parameters such as enrichment or cycle length. Several analysis methods were investigated. Analysis found that the surrogate model and genetic algorithm successfully minimized the deviation from a uniform crud distribution against a population of solutions from a reference optimization in which the crud distribution was not optimized. Strong evidence is presented that shows boron deposition in crud can be optimized through the loading pattern. This proof-of-concept study shows that the methods employed provide a powerful tool for mitigating the effects of crud deposition in nuclear reactors.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2023

Machine learning-based ethylene and carbon monoxide estimation, real-time optimization, and multivariable feedback control of an experimental electrochemical reactor

Electrochemical reduction of CO 2 gas is a novel CO 2 utilization technique that has the potential to mitigate the global climate crisis caused by anthropogenic CO 2 emissions, and enable the large-scale storage of energy generated from renewable sources in the form of carbon-based chemicals and fuels. However, due to the complexity of the electrochemical reactions, the explicit first-principles models for CO2 reduction are not available yet, and there has been a limited effort to develop process modeling, optimization and control of CO 2 electrochemical reactors. To this end, a rotating cylinder electrode (RCE) reactor has been constructed at UCLA to understand the mass transfer and reaction kinetics effects separately on the productivity. In the RCE reactor, the applied potential strongly influences the reaction energetics and the electrode rotation speed affects the hydrodynamic boundary layer and modifies the film mass transfer coefficient, which involves convective and diffusive transport. Further, the present work aims to develop a multi-input multi-output (MIMO) control scheme for the RCE reactor that integrates techniques from artificial and recurrent neural network modeling, nonlinear optimization, and process controller design. Specifically, production rates of two products from the experimental reactor, ethylene and carbon monoxide, are controlled by manipulating two inputs, applied potential and catalyst rotation speed. Process dynamics and controllability are analyzed, a feedback control strategy is designed and the controllers are tuned accordingly. The experimental electrochemical cell is employed to gather data for process modeling and implement the multivariable control system. Finally, the experimental results are presented which demonstrate excellent closed-loop performance by the control system and regulation of the outputs at three different set-points including an economically-optimal set-point.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Deep learning of free boundary and Stefan problems

Free boundary problems appear naturally in numerous areas of mathematics, science and engineering. These problems present a great computational challenge because they necessitate numerical methods that can yield an accurate approximation of free boundaries and complex dynamic interfaces. In this work, we propose a multi-network model based on physics-informed neural networks to tackle a general class of forward and inverse free boundary problems called Stefan problems. Specifically, we approximate the unknown solution as well as any moving boundaries by two deep neural networks. Besides, we formulate a new type of inverse Stefan problems that aim to reconstruct the solution and free boundaries directly from sparse and noisy measurements. We demonstrate the effectiveness of our approach in a series of benchmarks spanning different types of Stefan problems, and illustrate how the proposed framework can accurately recover solutions of partial differential equations with moving boundaries and dynamic interfaces. All code and data accompanying this manuscript are publicly available at https://github.com/PredictiveIntelligenceLab/DeepStefan.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗