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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 1,711 records · Page 95
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

A Methodology for Evaluating Operator Usage of Machine Learning Recommendations for Power Grid Contingency Analysis

This work presents the application of a methodology to measure domain expert trust and workload, elicit feedback, and understand the technological usability and impact when a machine learning assistant is introduced into contingency analysis for real-time power grid simulation. The goal of this framework is to rapidly collect and analyze a broad variety of human factors data in order to accelerate the development and evaluation loop for deploying machine learning applications. We describe our methodology and analysis, and we discuss insights gained from a pilot participant about the current usability state of an early technology readiness level (TRL) artificial neural network (ANN) recommender.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2019

LIVVkit 2.1: automated and extensible ice sheet model validation

A collection of scientific analyses, metrics, and visualizations for robustvalidation of ice sheet models is presented using the Land Ice Verificationand Validation toolkit (LIVVkit), version 2.1, and the LIVVkit Extensionsrepository (LEX), version 0.1. This software collection targets stand-aloneice sheet or coupled Earth system models, and handles datasets and analysesthat require high-performance computing and storage. LIVVkit aims to enableefficient and fully reproducible workflows for postprocessing, analysis, andvisualization of observational and model-derived datasets in a shareableformat, whereby all data, methodologies, and output are distributed to usersfor evaluation. Extending from the initial LIVVkit software framework, wedemonstrate Greenland ice sheet simulation validation metrics using thecoupled Community Earth System Model (CESM) as well as an idealizedstand-alone high-resolution Community Ice Sheet Model, version 2 (CISM2),coupled to the Albany/FELIX velocity solver (CISM-Albany or CISM-A). As oneexample of the capability, LIVVkit analyzes the degree to which modelscapture the surface mass balance (SMB) and identifies potential sources ofbias, using recently available in situ and remotely sensed data ascomparison. Related fields within atmosphere and land surface models, e.g.,surface temperature, radiation, and cloud cover, are also diagnosed. Appliedto the CESM1.0, LIVVkit identifies a positive SMB bias that is focusedlargely around Greenland's southwest region that is due to insufficientablation.

58 GEOSCIENCES↗
DOE OSTI2025

ELM2.1-XGBfire1.0: improving wildfire prediction by integrating a machine learning fire model in a land surface model

Wildfires have shown increasing trends in both frequency and severity across the contiguous United States (CONUS). However, process-based fire models have difficulties in accurately simulating the burned area over the CONUS due to a simplification of the physical process and cannot capture the interplay among fire, ignition, climate, and human activities. The deficiency of burned area simulation deteriorates the description of fire impact on energy balance, water budget, and carbon fluxes in the Earth system models (ESMs). Alternatively, fire models based on machine learning (ML), which capture statistical relationships between the burned area and environmental factors, have shown promising burned area predictions and corresponding fire impact simulation. We develop a hybrid framework (ELM2.1-XGBFire1.0) that integrates an eXtreme Gradient Boosting (XGBoost) wildfire model with the Energy Exascale Earth System Model (E3SM) land model (ELM) version 2.1. A Fortran–C–Python deep learning bridge is adapted to support online communication between ELM and the ML fire model. Specifically, the burned area predicted by the ML-based wildfire model is directly passed to ELM to adjust the carbon pool and vegetation dynamics after disturbance, which are then used as predictors in the ML-based fire model in the next time step. Evaluated against the historical burned area from Global Fire Emissions Database 5 from 2001–2019, the ELM2.1-XGBFire1.0 outperforms process-based fire models in terms of spatial distribution and seasonal variations. The ELM2.1-XGBFire1.0 has proven to be a new tool for studying vegetation–fire interactions and, more importantly, enables seamless exploration of climate–fire feedback, working as an active component of E3SM.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Non-uniform Neutron Source Approximation for Iterative Reconstruction of Coded Source Images

X-ray and neutron optics both lack ray focusing capabilities. An x-ray source can be made small and powerful enough to facilitate high-resolution imaging while providing adequate flux. This is not yet possible for neutrons. One remedy is to employ a computational imaging technique such as magnified coded source imaging. The greatest challenge associated with successful reconstruction of high-resolution images from such radiographs is to precisely model the flux distribution for complex non-uniform neutron sources. We have developed a framework based on Monte Carlo simulation and iterative reconstruction that facilitates high- resolution coded source neutron imaging. In this paper, we define a methodology to empirically measure and approximate the flux profile of a non-uniform neutron source, and we show how to incorporate the result within the forward model of an iterative reconstruction algorithm. We assess improvement in image quality by comparing reconstructions based respectively on the new empirical forward model and our previous analytic models.

Gregor, Jens↗
DOE OSTI2016

A Framework for Daylighting Optimization in Whole Buildings with OpenStudio

We present a toolkit and workflow for leveraging the OpenStudio (Guglielmetti et al. 2010) platform to perform daylighting analysis and optimization in a whole building energy modeling (BEM) context. We have re-implemented OpenStudio's integrated Radiance and EnergyPlus functionality as an OpenStudio Measure. The OpenStudio Radiance Measure works within the OpenStudio Application and Parametric Analysis Tool, as well as the OpenStudio Server large scale analysis framework, allowing a rigorous daylighting simulation to be performed on a single building model or potentially an entire population of programmatically generated models. The Radiance simulation results can automatically inform the broader building energy model, and provide dynamic daylight metrics as a basis for decision. Through introduction and example, this paper illustrates the utility of the OpenStudio building energy modeling platform to leverage existing simulation tools for integrated building energy performance simulation, daylighting analysis, and reportage.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

CQNN: a CGRA-based QNN Framework

We propose a novel Coarse-Grained Reconfigurable Architecture-based (CGRA) QNN acceleration framework, CQNN. CQNN has a large number of basic components for binary functions. By programming CQNN at runtime according to the target QNN models, these basic components are integrated efficiently to support QNN functions with any data-width and hyper-parameter requirements and CQNN is reconfigured to have the optimal architecture for the target models. The framework includes compiler, architecture design, simulator and RTL generator. Experimental results show CQNNs can complete the inference of AlexNet and VGG-16 within 0.13ms and 2.63ms.

Geng, Tong↗
DOE OSTI2021

Detecting Low Surface Brightness Galaxies with Mask R-CNN

Low surface brightness galaxies (LSBGs), galaxies that are fainter than the dark night sky, are famously difficult to detect. However, studies of these galaxies are essential to improve our understanding of the formation and evolution of low-mass galaxies. In this work, we train a deep learning model using the Mask R-CNN framework on a set of simulated LSBGs inserted into images from the Dark Energy Survey (DES) Data Release 2 (DR2). This deep learning model is combined with several conventional image pre-processing steps to develop a pipeline for the detection of LSBGs. We apply this pipeline to the full DES DR2 coadd image dataset, and preliminary results show the detection of 22 large, high-quality LSBG candidates that went undetected by conventional algorithms. Furthermore, we find that Galactic cirrus represents the largest contaminant in our resulting candidate list.

Levy, Caleb↗
DOE OSTI2017

Determination of a Generic Human Error Probability Distribution, Part 1: A Dynamic Formulation of SPAR-H

In almost all major nuclear power plants (NPP) events include a significant human error component. As an example, in Fukushima Daiichi (2011) nuclear meltdown, the human actions related to the high-pressure injection cooling strongly affected accident evolution. Furthermore, in the Three Mile Island accident (1979) (which was initiated by a stuck open valve and thus was triggered a loss of coolant accident) the unit operators made decisions based upon false assumptions that contributed negatively to the accident. Given these premises, the ability to accurately model human interactions with plant evolution and, in particular, dynamically calculate human error probability (HEP) plays a major role in a probabilistic risk analysis (PRA). Human reliability analysis (HRA) identifies and models the causes of human errors, and quantifies HEP by applying different methodologies. HRA methods identify errors and reflect on the understanding of error-prone people and systems. There are a number of HRA methods available that assist in identifying the vulnerabilities in the system and provide guidance in determining the HEP. HEP is the probability of a human failure event (HFE), and quantification of HEPs under various situations is utilized in PRA of large complex systems. One of the more prominent HRA methods is the Standardized Plant Analysis Risk-Human Reliability Analysis (SPAR-H) method that was developed to estimate HEPs for the use in the Standardized Plant Analysis Risk (SPAR) PRA models employed in U.S. NPPs. SPAR-H is implemented in U.S. NPPs by regulators at the U.S. Nuclear Regulatory Commission (NRC) to determine the HEP based on expert estimation through the use of calculation worksheets. In SPAR-H, the nominal HEPs (NHEPs) are multiplied by performance shaping factors (PSF) multiplier values to obtain the overall error probability. PSFs encompass the human components, individual characteristics, their environment, and aspects of the task. With PSFs, the goal is to capture all factors that can affect human performance. In SPAR-H there are eight PSFs used, each having respective levels corresponding to multipliers: Available Time, Stress/Stressors, Complexity, Experience/Training, Procedures, Ergonomics/Human Machine Interface, Fitness for Duty, and Work Processes. The PSF multipliers indicate enhanced, nominal, or degraded human performance. The SPAR-H method estimates the HEP through multiplying a NHEP with PSFs. Hence, SPAR-H is a traditional HRA method that assesses human performance at a fixed, or static, point in time. In a dynamic HRA framework, human performance is assessed on a continuous time basis. SPAR-H can be used within a dynamic PRA framework through the use of simulation and stochastic models. The goal of dynamic HRA is to build a more realistic model of the human-system interaction to enhance calculation of reliability, risk and safety analysis. The progression of events in dynamic SPAR-H considers that some PSFs may experience gradual change, while other change can be sudden due to individualistic differences or rapid plant status changes. The PSF changes are caused by contextual changes in the scenario. For example, as more time passes, the realization that a task should be completed sooner may cause the operator more stress. In another example, a sudden relay of information about sickness of a family member may alter the operator's general stress level and fitness for duty. Each PSF has a different dynamic nature; PSFs like stress and complexity change more quickly over the course of a task than experience and training. While the experience of an operator changes over the course of attaining the objective, the amount that this added experience changes the HEP is very minimal. In contrast, the stress, complexity, and procedures PSFs may change quite a bit over the course of task completion.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Improved Line Outage Detection in Transmission Systems with Few PMUs

Unlike transmission systems, distribution systems historically lack enough measurements, making their real-time monitoring almost impossible. Recent deployment of diverse types of devices such as phasor measurement units (PMUs), smart meters, solar inverters and weather information sensors opens up new ways of monitoring these systems, with the assistance of customized machine learning (ML) applications. The paper describes a grid-model-informed machine learning (ML) tool which integrates heterogeneous data streams and creates synchronous measurement snapshots to be used by a hybrid robust state estimator (SE) which provides not only accurate state estimates but also real-time feedback for ML model refinement. Improved monitoring performance due to the use of developed computational framework is experimentally observed by simulated scenarios on an electric utility’s distribution system.

Distribution systems, graph learning, machine lear↗
DOE OSTI2021

Applying design principles to improve hydrogen storage capacity in nanoporous materials

Hydrogen is an attractive option for energy storage because it can be produced from renewable sources and produces environmentally benign byproducts. However, the volumetric energy density of molecular hydrogen at ambient conditions is low compared to other storage methods like batteries, so it must be compressed to attain a viable energy density for applications such as transportation. Nanoporous materials have attracted significant interest for gas storage because they can attain high storage density at lower pressure than conventional compression. Here, we examine how to improve the cryogenic hydrogen storage capacity of a series of porous aromatic frameworks (PAFs) by controlling the pore size and increasing the surface area by adding functional groups. We also explore tradeoffs in gravimetric and volumetric measures of the hydrogen storage capacity and the effects of temperature swings using grand canonical Monte Carlo simulations. We also consider the effects of adding functional groups to the metal–organic framework NU-1000 to improve its hydrogen storage capacity. We find that highly flexible alkane chains do not improve the hydrogen storage capacity in NU-1000 because they do not extend into the pores; however, rigid chains containing alkyne groups do increase the surface area and hydrogen storage capacity. Finally, we demonstrate that the deliverable capacity of hydrogen in NU-1000 can be increased from 40.0 to 45.3 g/L (at storage conditions of 100 bar and 77 K and desorption conditions of 5 bar and 160 K) by adding long, rigid alkyne chains into the pores.

08 HYDROGEN↗
DOE OSTI2023

A data-driven framework for permeability prediction of natural porous rocks via microstructural characterization and pore-scale simulation

Understanding the microstructure–property relationships of porous media is of great practical significance, based on which macroscopic physical properties can be directly derived from measurable microstructural informatics. However, establishing reliable microstructure–property mappings in an explicit manner is difficult, due to the intricacy, stochasticity, and heterogeneity of porous microstructures. In this paper, a data-driven computational framework is presented to investigate the inherent microstructure–permeability linkage for natural porous rocks, where multiple techniques are integrated together, including microscopy imaging, stochastic reconstruction, microstructural characterization, pore-scale simulation, feature selection, and data-driven modeling. A large number of 3D digital rocks with a wide porosity range are acquired from microscopy imaging and stochastic reconstruction techniques. A broad variety of morphological descriptors are used to quantitatively characterize pore microstructures from different perspectives, and they compose the raw feature pool for feature selection. Here high-fidelity lattice Boltzmann simulations are conducted to resolve fluid flow passing through porous media, from which reliable permeability references are obtained. The optimal feature set that best represents permeability is identified through a performance-oriented feature selection process, upon which a cost-effective surrogate model is rapidly fitted to approximate the microstructure-permeability mapping via data-driven modeling. This surrogate model exhibits great advantages over empirical/analytical formulas in terms of prediction accuracy and generalization capacity, which can predict reliable permeability values spanning four orders of magnitude. Besides, feature selection also greatly enhances the interpretability of the data-driven prediction model, from which new insights into the mechanism of how microstructural characteristics determine intrinsic permeability are obtained.

58 GEOSCIENCES↗
DOE OSTI2026

Learning Latent Representations to Bridge Coarse-Grained and Atomistic Resolutions in Polymer Simulations

We present a machine-learning-based framework for learning reduced-order representations of polymer chain conformations across coarse-grained (CG) and united-atom (UA) fidelities. By employing linear singular value decomposition and nonlinear autoencoders, we compress high-dimensional polymer configurations into latent spaces with minimal loss of structural accuracy. Crucially, we demonstrate a near-perfect linear mapping between CG and UA latent spaces, enabling an efficient super-resolution back-mapping procedure that reconstructs high-fidelity UA configurations from CG simulations. While minor structural inaccuracies occur, they are effectively corrected through a brief molecular dynamics relaxation, forming a practical hybrid machine learning−physics scheme. This approach establishes the key structural prerequisites for accelerated polymer dynamics simulations: a compact and accurate latent encoding of polymer chain conformations and a validated multi-fidelity mapping that permits reconstruction of UA structures from CG configurations. The extension of this framework to explicit time evolution within the latent space, enabling dynamics to be propagated at CG fidelity and decoded to UA resolution only when required, represents a natural and well-motivated direction for future work.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Human Performance Modeling for Dynamic Human Reliability Analysis

Part of the U.S. Department of Energy’s (DOE’s) Light Water Reac- tor Sustainability (LWRS) Program, the Risk-Informed Safety Margin Charac- terization (RISMC) Pathway develops approaches to estimating and managing safety margins. RISMC simulations pair deterministic plant physics models with probabilistic risk models. As human interactions are an essential element of plant risk, it is necessary to integrate human actions into the RISMC risk framework. In this paper, we review simulation based and non simulation based human reliability analysis (HRA) methods. This paper summarizes the founda- tional information needed to develop a feasible approach to modeling human in- teractions in RISMC simulations.

human reliability analysis↗
DOE OSTI2013

Communication Simulations for Power System Applications

New smart grid technologies and concepts, such as dynamic pricing, demand response, dynamic state estimation, and wide area monitoring, protection, and control, are expected to require considerable communication resources. As the cost of retrofit can be high, future power grids will require the integration of high-speed, secure connections with legacy communication systems, while still providing adequate system control and security. While considerable work has been performed to create co-simulators for the power domain with load models and market operations, limited work has been performed in integrating communications directly into a power domain solver. The simulation of communication and power systems will become more important as the two systems become more inter-related. This paper will discuss ongoing work at Pacific Northwest National Laboratory to create a flexible, high-speed power and communication system co-simulator for smart grid applications. The framework for the software will be described, including architecture considerations for modular, high performance computing and large-scale scalability (serialization, load balancing, partitioning, cross-platform support, etc.). The current simulator supports the ns-3 (telecommunications) and GridLAB-D (distribution systems) simulators. Ongoing and future work will be described, including planned future expansions for a traditional transmission solver. A test case using the co-simulator, utilizing a transactive demand response system created for the Olympic Peninsula and AEP gridSMART demonstrations, requiring two-way communication between distributed and centralized market devices, will be used to demonstrate the value and intended purpose of the co-simulation environment.

co-simulation↗
DOE OSTI2017

Relativistic initial conditions for N-body simulations

Initial conditions for (Newtonian) cosmological N-body simulations are usually set by re-scaling the present-day power spectrum obtained from linear (relativistic) Boltzmann codes to the desired initial redshift of the simulation. This back-scaling method can account for the effect of inhomogeneous residual thermal radiation at early times, which is absent in the Newtonian simulations. We analyse this procedure from a fully relativistic perspective, employing the recently-proposed Newtonian motion gauge framework. We find that N-body simulations for ΛCDM cosmology starting from back-scaled initial conditions can be self-consistently embedded in a relativistic space-time with first-order metric potentials calculated using a linear Boltzmann code. This space-time coincides with a simple ''N-body gauge'' for z < 50 for all observable modes. Care must be taken, however, when simulating non-standard cosmologies. As an example, we analyse the back-scaling method in a cosmology with decaying dark matter, and show that metric perturbations become large at early times in the back-scaling approach, indicating a breakdown of the perturbative description. We suggest a suitable ''forwards approach' for such cases.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

FROMP-from-Monomer

This repository provides the 1D reaction-diffusion simulation engine for the multi-scale framework. It takes monomer-level kinetic and thermodynamic descriptors as inputs, approximated from quantum chemical calculations, to simulate and predict the macroscopic propagation behavior of Frontal Ring-Opening Metathesis Polymerization (FROMP). By solving a coupled 1D reaction-diffusion PDE system, this tool predicts front propagation speed, front temperature, and degree of conversion. The solver explicitly captures the three fundamental ROMP steps, initiator activation/inhibition, chain initiation, and propagation, while accounting for high-temperature cycloreversion as a competing pathway. The numerical implementation uses FEniCS to handle the coupled heat diffusion and reaction kinetics.

Chua, Lauren [Massachusetts Inst. of Technology (M↗
DOE OSTI2026

Ambient and Initial Temperature Effects on Energy Consumption Rate Modeled in FASTSim

Ambient and initial temperatures significantly impact the energy consumption rate (ECR) of battery electric vehicles (BEVs) due to auxiliary loads and the temperature dependence of battery efficiency. This study introduces a streamlined, physics-based thermal modeling approach within the FASTSim tool that bridges the gap between oversimplified constant-load models and computationally expensive high-fidelity simulations. By employing a lumped thermal mass framework, the model captures fundamental energy balances and critical non-linear energy penalties while maintaining the computational efficiency required for expansive sensitivity studies. The simulations evaluated a compact BEV hatchback with a resistive heater over city (UDDS) and highway (HWFET) test cycles. Compared to a 22 degrees Celsius initial and ambient temperature baseline, a -7 degrees Celsius initial/ambient temperature resulted in a 221% increase in the ECR for the city cycle and a 100% increase for the highway cycle. Conversely, a 45 degrees Celsius initial / 40 degrees Celsius ambient temperature resulted in a 40% increase for UDDS and an 18% increase for HWFET. These results demonstrate that while cold conditions impose the most severe energy penalties due to resistive heating, the impact is consistently more pronounced in city driving where auxiliary loads represent a larger proportion of total energy. This lightweight yet robust framework enables researchers to rapidly quantify BEV thermal sensitivity across diverse climates without the need for high-overhead simulation environments.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2018

Assessing the Impact of Point Defects on Molecular Diffusion in ZIF-8 Using Molecular Simulations

Because defects are ubiquitous in materials, they may play an important role in affecting the performance of materials in practical applications. In this paper, we investigate the influence of point defects on the diffusion of molecules including water, hydrocarbons, and acid gases in zeolitic imidazolate framework-8 (ZIF-8) using molecular simulations. To make these simulations possible, we introduce a force field that extends previous descriptions of pristine ZIF-8 to include experimentally relevant point defects. In general, the point defects we examined increase the local hopping rate for molecular diffusion, suggesting that low concentrations of these defects will not dominate long-range molecular diffusion in ZIF-8.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗