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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 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Assessing Regional Scale Variability in Extreme Value Statistics Under Altered Climate Scenarios

Recent studies have suggested that low-frequency modes of climate variability can significantly influence regional climate. The climatology associated with extreme events has been shown to be particularly sensitive. This has profound implications for droughts, heat waves, and food production. We propose to examine regional climate simulations conducted over the continental United States by applying a recently developed technique which combines wavelet multi–resolution analysis with information theory metrics. This research is motivated by two fundamental questions concerning the spatial and temporal structure of extreme events. These questions are 1) what temporal scales of the extreme value distributions are most sensitive to alteration by low-frequency climate forcings and 2) what is the nature of the spatial structure of variation in these timescales? The primary objective is to assess to what extent information theory metrics can be useful in characterizing the nature of extreme weather phenomena. Specifically, we hypothesize that (1) changes in the nature of extreme events will impact the temporal probability density functions and that information theory metrics will be sensitive these changes and (2) via a wavelet multi–resolution analysis, we will be able to characterize the relative contribution of different timescales on the stochastic nature of extreme events. In order to address these hypotheses, we propose a unique combination of an established regional climate modeling approach and advanced statistical techniques to assess the effects of low-frequency modes on climate extremes over North America. The behavior of climate extremes in RCM simulations for the 20th century will be compared with statistics calculated from the United States Historical Climatology Network (USHCN) and simulations from the North American Regional Climate Change Assessment Program (NARCCAP). This effort will serve to establish the baseline behavior of climate extremes, the validity of an innovative multi–resolution information theory approach, and the ability of the RCM modeling framework to represent the low-frequency modulation of extreme climate events. Once the skill of the modeling and analysis methodology has been established, we will apply the same approach for the AR5 (IPCC Fifth Assessment Report) climate change scenarios in order to assess how climate extremes and the the influence of lowfrequency variability on climate extremes might vary under changing climate. The research specifically addresses the DOE focus area 2. Simulation of climate extremes under a changing climate. Specific results will include (1) a better understanding of the spatial and temporal structure of extreme events, (2) a thorough quantification of how extreme values are impacted by low-frequency climate teleconnections, (3) increased knowledge of current regional climate models ability to ascertain these influences, and (4) a detailed examination of the how the distribution of extreme events are likely to change under different climate change scenarios. In addition, this research will assess the ability of the innovative wavelet information theory approach to characterize extreme events. Any and all of these results will greatly enhance society’s ability to understand and mitigate the regional ramifications of future global climate change.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Brookhaven Co-Hosts 2018 U.S. DOE CyberForce Competition

In December 2018, five college teams came to Brookhaven Lab to participate in the CyberForce Competition, an annual U.S. Department of Energy (DOE)-sponsored nationwide cyberdefense competition in which students defend a simulated energy infrastructure network from cyberattack. They competed against more than 50 teams hosted by six other national labs.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Associative memories using complex-valued Hopfield networks based on spin-torque oscillator arrays

Abstract Simulations of complex-valued Hopfield networks based on spin-torque oscillators can recover phase-encoded images. Sequences of memristor-augmented inverters provide tunable delay elements that implement complex weights by phase shifting the oscillatory output of the oscillators. Pseudo-inverse training suffices to store at least 12 images in a set of 192 oscillators, representing 16 × 12 pixel images. The energy required to recover an image depends on the desired error level. For the oscillators and circuitry considered here, 5% root mean square deviations from the ideal image require approximately 5 μ s and consume roughly 130 nJ. Simulations show that the network functions well when the resonant frequency of the oscillators can be tuned to have a fractional spread less than 10 −3 , depending on the strength of the feedback.

Prasad, Nitin (ORCID:0000000180880164)↗
DOE OSTI2025

CuXASNet: Rapid and accurate prediction of copper L-edge x-ray absorption spectra using machine learning

In this work, we have developed CuXASNet, a dense neural network that predicts simulated Cu -edge x-ray absorption spectra (XAS) from atomic structures. Featurization of the Cu local environment is performed using a component of M3GNet, a graph neural network developed for predicting the potential energy surface. CuXASNet is trained on simulated spectra from FEFF9 at the multiple scattering level of theory, and can predict the and edges for Cu sites to quantitative accuracy. To validate our approach, we compare 14 experimental spectra extracted from the literature with the predictions of CuXASNet. The agreement of CuXASNet with experiments is shown by an average mean absolute error of 0.125 and an average Spearman's correlation coefficient of 0.891, which is comparable to FEFF9's values of 0.131 and 0.898 for the same metrics. As such, CuXASNet can rapidly predict a large number of -edge XAS spectra at the same accuracy as FEFF9 simulations. This can be used as a drop-in replacement for multiple scattering codes for fast screening of candidate atomic structure models of a measured system. This model establishes a general framework for Cu XAS prediction, and can be extended to more computationally expensive levels of theory and to other transition metal edges.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Simulating large one-dimensional neutral-atom quantum systems

While abstract models of quantum computation assume a closed system of two-level states, practical quantum devices inevitably couple to the environment in some way, creating sources of noise. Understanding the tolerance to noise of specific quantum algorithms run on specific devices is important for determining the feasibility of quantum computing in the current noisy intermediate-scale quantum era. Of particular interest is understanding the noise sensitivity of these devices as more qubits are added to the system. Classical simulations are a useful tool to understand the effects of this noise, but direct classical simulations of open quantum systems are burdened by an exponentially growing cost in the number of qubits and a large local Hilbert space dimension. For onedimensional, shallow circuits, using tensor networks can replace this exponential cost with a linear one and simulate far wider systems than what would normally be available. In this paper, we describe a tensor network simulation of a neutral atom quantum system under the presence of noise, while introducing a purity-preserving truncation technique that compromises between the simplicity of the matrix product state and the positivity of the matrix product density operator. We apply this simulation to a near-optimized iteration of the quantum approximate optimization algorithm on a transverse field Ising model in order to investigate the influence of large system sizes on the performance of the algorithm. We find that while circuits with a large number of qubits fail more often under noise that depletes the qubit population, their outputs on a successful measurement are just as robust under Rydberg atom dissipation or qubit dephasing as smaller systems. However, such circuits might not perform as well under coherent multiqubit errors such as Rydberg atom crosstalk. We also find that the optimized parameters are especially robust to noise, suggesting that a noisier quantum system can be used to find the optimal parameters before switching to a cleaner system for measurements of observables.

Allen, James↗
DOE OSTI2015

Simulation of biochemical reactions with time-dependent rates by the rejection-based algorithm

We address the problem of simulating biochemical reaction networks with time-dependent rates and propose a new algorithm based on our rejection-based stochastic simulation algorithm (RSSA) [Thanh et al., J. Chem. Phys. 141(13), 134116 (2014)]. The computation for selecting next reaction firings by our time-dependent RSSA (tRSSA) is computationally efficient. Furthermore, the generated trajectory is exact by exploiting the rejection-based mechanism. We benchmark tRSSA on different biological systems with varying forms of reaction rates to demonstrate its applicability and efficiency. We reveal that for nontrivial cases, the selection of reaction firings in existing algorithms introduces approximations because the integration of reaction rates is very computationally demanding and simplifying assumptions are introduced. The selection of the next reaction firing by our approach is easier while preserving the exactness.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Dynamic Network Analysis of Nuclear Science Literature for Research Influence Assessment

Analyzing nuclear science literature via data-driven methods is a critical step for assessing research influence and technology advancements. Indicators of scholarly activities may be buried in large volumes of nuclear research publications and collaboration networks over time. Mining for relevant scholarly influence trends in large volumes of text can be computationally challenging; however, open-source information on research collaborations over time can offer opportunities to extract meaningful insights. While network centrality analysis of scholarly research provides topology-based insights, additional emphasis on dynamics associated with the diffusion of information through these networks is important. Here this paper represents a step in that direction through the development of a novel dynamic network analysis framework and computational engine to identify key entities and capabilities over time within global scholarly nuclear science collaboration networks. Network theoretic, stochastic simulation, and optimization methods are leveraged to address variability in scholarly interactions, influence propagation, and collaboration patterns via network connections. A topic-aware influence maximization algorithm is developed to address the goal of identifying key influential authors in diverse research topics over time. Efficient parallelized implementation of the algorithm is applied to reduce computational costs. A proof-of-concept case study using open-source Scopus data with 33,517 published nuclear research papers from 2000-2019 is presented and representative analytic insights are generated. Broad implications of these insights are discussed and future research directions are also identified.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2021

Power System Network Reduction for Power Hardware-in-the-Loop Simulation

This paper proposes single-port equivalent and two-port equivalent network reduction methods to respectively reduce single-port and two-port areas in a large power network. Parameters of the reduced systems are rigorously derived, which guarantees that the electrical quantities at the port(s) remain unchanged over the reduction, including voltage magnitude and phase and active and reactive power injections into the area to be reduced. The proposed techniques are applied to reduce a practical Maui grid, where the total numbers of buses, lines and transformers are respectively reduced from 212, 106 and 108 to 45, 30 and 13. Dynamic behaviors between the full model and the reduced model are compared in detail to illustrate the efficacy and accuracy of the proposed network reduction.

model reduction↗
DOE OSTI2022

An Evaluation of Co-Simulation for Modeling Coupled Natural Gas and Electricity Networks

Reliance on natural gas for power generation has increased the coupling between gas and power networks. While this coupling can bring operational and economic benefits, it can also yield challenges, as the constraints in one system can impact the other. Co-simulation can capture the constraints and interactions between these systems, but so far, there has been limited comparison of co-simulation results to those of an integrated model. In this work, we develop a new co-simulation framework using the HELICS platform and the SAInt tool for modeling transient gas and AC optimal power flow. We evaluate this co-simulation framework against a fully integrated version of the SAInt power and gas simulators, thus providing a benchmarking of the co-simulation approach. We compare results across the two approaches for two test networks and a network representing the Belgian power and gas networks, testing both normal operating conditions and cases with compressor disruptions. In each of the cases tested, we find nearly identical results from the two approaches across various metrics of interest, such as nodal pressure, gas flow rates, and active power generation. This alignment suggests that co-simulation can yield comparable results to fully integrated models for modeling coupled gas and electricity networks.

03 NATURAL GAS↗
DOE OSTI2022

Exploring the universality of hadronic jet classification

The modeling of jet substructure significantly differs between Parton Shower Monte Carlo (PSMC) programs. Despite this, we observe that machine learning classifiers trained on different PSMCs learn nearly the same function. This means that when these classifiers are applied to the same PSMC for testing, they result in nearly the same performance. This classifier universality indicates that a machine learning model trained on one simulation and tested on another simulation (or data) will likely be optimal. Our observations are based on detailed studies of shallow and deep neural networks applied to simulated Lorentz boosted Higgs jet tagging at the LHC.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Implementation Aspects of Smart Grids Cyber-Security Cross-Layered Framework for Critical Infrastructure Operation

Communication networks in power systems are a major part of the smart grid paradigm. It enables and facilitates the automation of power grid operation as well as self-healing in contingencies. Such dependencies on communication networks, though, create a roam for cyber-threats. An adversary can launch an attack on the communication network, which in turn reflects on power grid operation. Attacks could be in the form of false data injection into system measurements, flooding the communication channels with unnecessary data, or intercepting messages. Using machine learning-based processing on data gathered from communication networks and the power grid is a promising solution for detecting cyber threats. In this paper, a co-simulation of cyber-security for cross-layer strategy is presented. The advantage of such a framework is the augmentation of valuable data that enhances the detection as well as identification of anomalies in the operation of the power grid. The framework is implemented on the IEEE 118-bus system. The system is constructed in Mininet to simulate a communication network and obtain data for analysis. A distributed three controller software-defined networking (SDN) framework is proposed that utilizes the Open Network Operating System (ONOS) cluster. According to the findings of our suggested architecture, it outperforms a single SDN controller framework by a factor of more than ten times the throughput. This provides for a higher flow of data throughout the network while decreasing congestion caused by a single controller’s processing restrictions. Furthermore, our CECD-AS approach outperforms state-of-the-art physics and machine learning-based techniques in terms of attack classification. The performance of the framework is investigated under various types of communication attacks.

cross-layered↗
DOE OSTI2019

Deep multiscale model learning

The objective of this article is to design novel multi-layer neural networks for multiscale simulations of flows taking into account the observed fine data and physical modeling concepts. Our approaches use deep learning techniques combined with local multiscale model reduction methodologies to predict flow dynamics. Using reduced-order model concepts is important for constructing robust deep learning architectures since the reduced-order models provide fewer degrees of freedom. We consider flow dynamics in porous media as multi-layer networks in this work. More precisely, the solution (e.g., pressures and saturation) at the time instant n+1 depends on the solution at the time instant n and input parameters, such as permeability fields, forcing terms, and initial conditions. One can regard the solution as a multi-layer network, where each layer, in general, is a nonlinear forward map and the number of layers relates to the internal time steps. We will rely on rigorous model reduction concepts to define unknowns and connections between layers. It is critical to use reduced-order models for this purpose, which will identify the regions of influence and the appropriate number of variables. Furthermore, due to the lack of available observed fine data, the reduced-order model can provide us sufficient inexpensive data as needed. The designed deep neural network will be trained using both coarse simulation data which is obtained from the reduced-order model and observed fine data. We will present the main ingredients of our approach and numerical examples. Numerical results show that using deep learning with data generated from multiscale models as well as available observed fine data, we can obtain an improved forward map which can better approximate the fine scale model.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Machine Learning-Assisted High-Temperature Reservoir Thermal Energy Storage Optimization: Numerical Modeling and Machine Learning Input and Output Files

This data set includes the numerical modeling input files and output files used to synthesize data, and the reduced-order machine learning models trained from the synthesized data for reservoir thermal energy storage site identification. In this study, a machine-learning-assisted computational framework is presented to identify High-Temperature Reservoir Thermal Energy Storage (HT-RTES) site with optimal performance metrics by combining physics-based simulation with stochastic hydrogeologic formation and thermal energy storage operation parameters, artificial neural network regression of the simulation data, and genetic algorithm-enabled multi-objective optimization. A doublet well configuration with a layered (aquitard-aquifer-aquitard) generic reservoir is simulated for cases of continuous operation and seasonal-cycle operation scenarios. Neural network-based surrogate models are developed for the two scenarios and applied to generate the Pareto fronts of the HT-RTES performance for four potential HT-RTES sites. The developed Pareto optimal solutions indicate the performance of HT-RTES is operation-scenario (i.e., fluid cycle) and reservoir-site dependent, and the performance metrics have competing effects for a given site and a given fluid cycle. The developed neural network models can be applied to identify suitable sites for HT-RTES, and the proposed framework sheds light on the design of resilient HT-RTES systems. All the simulations and the neural network model were done by Idaho National Laboratory. A detailed description of the work was reported in publication linked below.

15 GEOTHERMAL ENERGY↗
DOE OSTI2015

Modeling and dynamical topology properties of VANET based on complex networks theory

Vehicular Ad hoc Network (VANET) is a special subset of multi-hop Mobile Ad hoc Networks in which vehicles can not only communicate with each other but also with the fixed equipments along the roads through wireless interfaces. Recently, it has been discovered that essential systems in real world share similar properties. When they are regarded as networks, among which the dynamic topology structure of VANET system is an important issue. Many real world networks are actually growing with preferential attachment like Internet, transportation system and telephone network. Those phenomena have brought great possibility in finding a strategy to calibrate and control the topology parameters which can help find VANET topology change regulation to relieve traffic jam, prevent traffic accident and improve traffic safety. VANET is a typical complex network which has its basic characteristics. In this paper, we focus on the macroscopic Vehicle-to-Infrastructure (V2I) and Vehicle-to-Vehicle (V2V) inter-vehicle communication network with complex network theory. In particular, this paper is the first one to propose a method analyzing the topological structure and performance of VANET and present the communications in VANET from a new perspective. Accordingly, we propose degree distribution, clustering coefficient and the short path length of complex network to implement our strategy by numerical example and simulation. All the results demonstrate that VANET shows small world network features and is characterized by a truncated scale-free degree distribution with power-law degree distribution. The average path length of the network is simulated numerically, which indicates that the network shows small-world property and is rarely affected by the randomness. What’s more, we carry out extensive simulations of information propagation and mathematically prove the power law property when γ > 2. The results of this study provide useful information for VANET optimization from a macroscopic perspective.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Deep Learning and Likelihood Approaches for Viral Phylogeography Converge on the Same Answers Whether the Inference Model Is Right or Wrong

Abstract Analysis of phylogenetic trees has become an essential tool in epidemiology. Likelihood-based methods fit models to phylogenies to draw inferences about the phylodynamics and history of viral transmission. However, these methods are often computationally expensive, which limits the complexity and realism of phylodynamic models and makes them ill-suited for informing policy decisions in real-time during rapidly developing outbreaks. Likelihood-free methods using deep learning are pushing the boundaries of inference beyond these constraints. In this paper, we extend, compare, and contrast a recently developed deep learning method for likelihood-free inference from trees. We trained multiple deep neural networks using phylogenies from simulated outbreaks that spread among 5 locations and found they achieve close to the same levels of accuracy as Bayesian inference under the true simulation model. We compared robustness to model misspecification of a trained neural network to that of a Bayesian method. We found that both models had comparable performance, converging on similar biases. We also implemented a method of uncertainty quantification called conformalized quantile regression that we demonstrate has similar patterns of sensitivity to model misspecification as Bayesian highest posterior density (HPD) and greatly overlap with HPDs, but have lower precision (more conservative). Finally, we trained and tested a neural network against phylogeographic data from a recent study of the SARS-Cov-2 pandemic in Europe and obtained similar estimates of region-specific epidemiological parameters and the location of the common ancestor in Europe. Along with being as accurate and robust as likelihood-based methods, our trained neural networks are on average over 3 orders of magnitude faster after training. Our results support the notion that neural networks can be trained with simulated data to accurately mimic the good and bad statistical properties of the likelihood functions of generative phylogenetic models.

Evolutionary Biology↗
DOE OSTI2023

Quantum Gauge Networks: A New Kind of Tensor Network

Although tensor networks are powerful tools for simulating low-dimensional quantum physics, tensor network algorithms are very computationally costly in higher spatial dimensions. We introduce quantum gauge networks: a different kind of tensor network ansatz for which the computation cost of simulations does not explicitly increase for larger spatial dimensions. We take inspiration from the gauge picture of quantum dynamics, which consists of a local wavefunction for each patch of space, with neighboring patches related by unitary connections. A quantum gauge network (QGN) has a similar structure, except the Hilbert space dimensions of the local wavefunctions and connections are truncated. We describe how a QGN can be obtained from a generic wavefunction or matrix product state (MPS). All 2k-point correlation functions of any wavefunction for M many operators can be encoded exactly by a QGN with bond dimension O(M k ). In comparison, for just k = 1, an exponentially larger bond dimension of 2 M/6 is generically required for an MPS of qubits. We provide a simple QGN algorithm for approximate simulations of quantum dynamics in any spatial dimension. The approximate dynamics can achieve exact energy conservation for time-independent Hamiltonians, and spatial symmetries can also be maintained exactly. We benchmark the algorithm by simulating the quantum quench of fermionic Hamiltonians in up to three spatial dimensions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Automating Traffic Microsimulation from SYNCHRO UTDF to SUMO

Modern transportation research relies on seamlessly integrating traffic signal data with robust network representation and simulation tools. This study presents utdf2gmns, an open-source Python tool that automates conversion of the Universal Traffic Data Format, including network representation, signalized intersections, and turning volumes into the General Modeling Network Specification (GMNS) Standard. The resulting GMNS-compliant network can be converted for microsimulation in SUMO. By automatically extracting intersection control parameters and aligning them with GMNS conventions, utdf2gmns minimizes manual preprocessing and data loss. utdf2gmns also integrates with the Sigma-X engine to extract and visualize key traffic control metrics, such as phasing diagrams, turning volumes, volume-tocapacity ratios, and control delays. This streamlined workflow enables efficient scenario testing, accurate model building, and consistent data management. Validated through case studies, utdf2gmns reliably models complex urban corridors, promoting reproducibility and standardization. Documentation is available on GitHub and PyPI, supporting easy integration and community engagement.

Luo, Roy [ORNL] (ORCID:0009000312909983)↗
DOE OSTI2018

Geomechanics of CO 2 Reservoir Seals

Chemically-assisted subcritical fracture growth within overlying shale caprock can threaten seal integrity of CO 2 sequestration reservoirs. Here, we integrate laboratory fracture mechanics testing conducted under a wide range of environmental conditions including dry and wet supercritical CO 2 , dry CO 2 gas, ambient air, deionized water, and aqueous solutions of varying pH and salinity, with numerical simulations of fracture network growth and caprock degradation calculations, to investigate the coupled chemo-mechanical processes associated with potential fracture-controlled leakage from subsurface CO 2 storage. Double torsion tests quantify in detail the influence of aqueous fluid chemistry and temperature on subcritical fracture growth of caprock at atmospheric pressure, while short rod tests derive fracture toughness of caprock under pressurized supercritical CO 2 environments. We find that lowered pH as expected after brine acidification enhances subcritical fracture growth properties in carbonate-rich shale. An increase in salinity that may result from scCO 2 -brine interaction would potentially suppress fracture growth in clay-rich shales. Dehydration by dry supercritical CO 2 significantly strengthens shale lithologies. Through boundary element fracture network models that account for subcritical fracture growth we demonstrate that changes in aqueous fluid composition can affect fracture network geometry and connectivity, and thus potentially degrading caprock efficiency at preventing upward migration of CO 2 . Calculations based on boundary element simulation suggest that caprock degradation rates may increase by 58% following acidification of formation water in contact with carbonate-rich caprock. With spatially and temporally variable CO 2 -brine interaction in storage reservoirs, chemo-mechanical interactions may control the location of potential leakage pathway evolution, with preexisting faults and reservoir heterogeneities providing the preferred locus for environmentally assisted fracture growth and subsequent caprock failure.

58 GEOSCIENCES↗