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At least 1,693 records · Page 94

All sources NASA NTRS DOE OSTI

DOE OSTI2023

Accelerating Battery Simulations by Using High Performance Computing and Opportunities with Machine Learning

The US Department of Energy (DOE) estimates that the battery pack cost of $60 per kilowatt-hour while increasing the driving range to over 300 miles and vehicle charging under 15 min or less would enable mass penetration of electric vehicles in the USA by 2030. These projections are based on the currently available high-density cell chemistry combined with a system level design and optimized electrodes. Electrodes for current state-of-the-art lithium-ion cell technology are fabricated from electrode slurry comprising of active material, polymeric binder, and conductive diluent such as carbon black that are coated on metal current collectors such as copper and aluminum. Given these challenging requirements for development of electrical energy storage devices for future transportation needs, a predictive simulation capability which can accelerate design by considering performance and safety implications of different geometry, materials, and chemistry choices is required. In this chapter, we discuss our state-of-the-art three-dimensional modeling framework, providing examples on battery performance and safety simulations. We also present approaches to use machine learning in the context of large datasets that are becoming available.

Allu, Srikanth↗

DOE OSTI2024

Implicit neural representations for experimental steering of advanced experiments

Scattering measurements using electrons, neutrons, or photons are essential for obtaining microscopic insights into materials. However, limited facility availability and high-dimensional scattering data necessitate more efficient experimental steering techniques. Here, we report a machine learning method that guides scattering data collection and facilitates real-time estimation of model parameters, given a reliable forward model to simulate experimental signals. We employ implicit neural representations as efficient surrogates that link model parameters with simulated spectroscopies. This enables a Bayesian optimal experimental design framework to estimate the probability distributions of parameters from high-dimensional scattering data. We demonstrate the proposed method using inelastic neutron scattering with simulated and real experimental data, highlighting the method’s ability to provide real-time parameter estimation with quantified uncertainties and to deliver informed experimental guidance that reduces experimental time while maximizing scientific output. This approach paves the way for accelerated discoveries in condensed matter through scattering measurements.

36 MATERIALS SCIENCE↗

DOE OSTI2021

An Integrated Transmission-Distribution Co-Simulation for a Distribution System with High Renewable Penetration

Traditionally, transmission and distribution system dynamic simulations are performed independently. However, dynamic co-simulation of transmission-distribution systems can be beneficial in analyzing distribution systems with high penetration of distributed renewable resources. The authors describe a framework for conducting transmission-distribution dynamic co-simulation (TDDS). A model of a real network including detailed models of solar photovoltaic units in the distribution system is constructed. The initial operating point of the network is validated against field measurements. The TDDS tool is used to simulate a single line-to-ground fault on the distribution system, highlighting the need for conducting transmission-distribution co-simulations.

14 SOLAR ENERGY↗

NASA NTRS2021

Preconditioning of overcast-to-broken cloud transitions by riming in marine cold air outbreaks

Marine cold air outbreaks (CAOs) commonly form overcast cloud decks that transition into broken cloud fields downwind, dramatically altering the local radiation budget. In this study, we investigate the impact of frozen hydrometeors on these transitions. We focus on a CAO case in the NW Atlantic, the location of the multi-year flight campaign ACTIVATE (Aerosol Cloud meTeorology Interactions oVer the western ATlantic Experiment). We use MERRA-2 (Modern-Era Retrospective analysis for Research and Applications, version 2) reanalysis fields to drive large eddy simulations with mixed-phase two-moment microphysics in a Lagrangian framework. We find that transitions are triggered by substantial rain (rainwater paths >25 g m−2), and only simulations that allow for aerosol depletion result in sustained breakups, as observed. Using a range of diagnostic ice nucleating particle concentrations, Ninp, we find that increasing ice progressively accelerates transitions, thus abbreviating the overcast state. Ice particles affect the cloud-topped boundary layer evolution, primarily through riming-related processes prior to substantial rain, leading to (1) a reduction in cloud liquid water, (2) early consumption of cloud condensation nuclei, and (3) early and light precipitation cooling and moistening below cloud. We refer to these three effects collectively as “preconditioning by riming”. Greater boundary layer aerosol concentrations available as cloud condensation nuclei (CCN) delay the onset of substantial rain. However, cloud breakup and low CCN concentration final stages are found to be inevitable in this case, due, primarily, to liquid water path buildup. An ice-modulated cloud transition speed suggests the possibility of a negative cloud–climate feedback. To address prevailing uncertainties in the model representation of mixed-phase processes, the magnitude of ice formation and riming impacts and, thereby, the strength of an associated negative cloud–climate feedback process, requires further observational evaluation by targeting riming hot spots with in situ imaging probes that allow for both the characterization of ice particles and abundance of supercooled droplets.

Marine cold air outbreaks↗

NASA NTRSDate not supplied

Framework for National Airspace System (NAS) Level Sustainability Assessment of New Aircraft

This paper introduces a framework for investigating the future sustainability benefits of conceptual vehicles. The framework considers the complex interactions between such vehicles and how it can be flown in the National Airspace System. Aggregate benefits for reduction in fuel use and emissions need to consider fleet wide operations, demand distributions, NAS Infrastructure, and differing business models. To extract true system level benefits multi-objective function optimization for operational energy use, acoustics, emissions and NAS Wide efficiency and interoperability incorporating physic-based system-wide flight simulations in the National Airspace system is required. The framework marries traditional vehicle synthesis processes with a NAS Simulation environment to simulate how a new synthesized vehicle will behave in the NAS.

Sustainability↗

NASA NTRSDate not supplied

A CFD Framework for Film Boiling and Quenching in Cryogenic Chilldown

Tests of cryogenic chilldown in a vertical stainless steel tube are simulated using computational fluid dynamics (CFD). Subcooled liquid nitrogen enters the room-temperature tube at one end, resulting in film boiling and eventual quenching of the tube walls. A CFD-based modeling framework employing the mixture multiphase model has been developed to simulate this chilldown process and applied to validate it against experimental data. Extensive sensitivity studies have been performed to create a consistent modeling framework, and a two test conditions are simulated to test the modeling capability. The importance of the rewetting temperature and its relation to the foam limit temperature is discussed and is considered in the CFD model. The presented results demonstrate a qualitatively consistent representation of the film boiling and quenching regime. However, the quantitative accuracy of the simulations varies with the test conditions. Simulated vapor volume fraction distributions are also presented, although the current lack of experimental volume fraction data does not permit a comparison.

Computational Fluid Dynamics↗

NASA NTRS2018

The Land Surface Data Toolkit (LDT v7.2) - A Data Fusion Environment for Land Data Assimilation Systems

The effective applications of land surface models (LSMs) and hydrologic models pose a varied set of data input and processing needs, ranging from ensuring consistency checks to more derived data processing and analytics. This article describes the development of the Land surface Data Toolkit (LDT), which is an integrated framework designed specifically for processing input data to execute LSMs and hydrological models. LDT not only serves as a preprocessor to the NASA Land Information System (LIS), which is an integrated framework designed for multi-model LSM simulations and data assimilation (DA) integrations, but also as a land-surface-based observation and DA input processor. It offers a variety of user options and inputs to processing datasets for use within LIS and stand-alone models. The LDT design facilitates the use of common data formats and conventions. LDT is also capable of processing LSM initial conditions and meteorological boundary conditions and ensuring data quality for inputs to LSMs and DA routines. The machine learning layer in LDT facilitates the use of modern data science algorithms for developing data-driven predictive models. Through the use of an object-oriented framework design, LDT provides extensible features for the continued development of support for different types of observational datasets and data analytics algorithms to aid land surface modeling and data assimilation.

droughts and floods↗

NASA NTRS2009

Application of CFE/POST2 for Simulation of Launch Vehicle Stage Separation

The constraint force equation (CFE) methodology provides a framework for modeling constraint forces and moments acting at joints that connect multiple vehicles. With implementation in Program to Optimize Simulated Trajectories II (POST 2), the CFE provides a capability to simulate end-to-end trajectories of launch vehicles, including stage separation. In this paper, the CFE/POST2 methodology is applied to the Shuttle-SRB separation problem as a test and validation case. The CFE/POST2 results are compared with STS-1 flight test data.

Pamadi, Bandu N.↗

DOE OSTI2024

Integrating chromosome conformation and DNA repair in a computational framework to assess cell radiosensitivity

Objective. The arrangement of chromosomes in the cell nucleus has implications for cell radiosensitivity. The development of new tools to utilize Hi-C chromosome conformation data in nanoscale radiation track structure simulations allows for in silico investigation of this phenomenon. We have developed a framework employing Hi-C-based cell nucleus models in Monte Carlo radiation simulations, in conjunction with mechanistic models of DNA repair, to predict not only the initial radiation-induced DNA damage, but also the repair outcomes resulting from this damage, allowing us to investigate the role chromosome conformation plays in the biological outcome of radiation exposure. Approach. In this study, we used this framework to generate cell nucleus models based on Hi-C data from fibroblast and lymphoblastoid cells and explore the effects of cell type-specific chromosome structure on radiation response. The models were used to simulate external beam irradiation including DNA damage and subsequent DNA repair. The kinetics of the simulated DNA repair were compared with previous results. Main results. We found that the fibroblast models resulted in a higher rate of inter-chromosome misrepair than the lymphoblastoid model, despite having similar amounts of initial DNA damage and total misrepairs for each irradiation scenario. Significance. This framework represents a step forward in radiobiological modeling and simulation allowing for more realistic investigation of radiosensitivity in different types of cells.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Extending JuTrack’s capabilities to the FRIB accelerator to enhance online modeling

JuTrack is a Julia-based accelerator modeling and tracking package that utilizes compiler-level automatic differentiation (AD) to enable fast and accurate derivative calculations. While JuTrack provides a solid foundation for beam dynamics simulations, its capabilities must be extended to support the Facility for Rare Isotopes (FRIB) linac. This includes modeling heavy-ion linac accelerator components such as the liquid-lithium charge stripper, which facilitates efficient acceleration by remove electrons from heavy isotopes, and incorporating multi-charge state acceleration tracking, which allows for charge-dependent beam dynamics. These extensions address challenges such as the beam matching and optimization of multi charge state through various accelerating structures and beam-material interaction modeling while maintaining the auto differentiation capability. This work focuses on adapting JuTrack to incorporate these elements, enhancing its online modeling abilities. We present modifications to JuTrack’s framework and demonstrate their performance in FRIB simulations.

Accelerator Physics↗

DOE OSTI2026

Valence-free open nanoparticle superlattices

A cornerstone of advanced materials design is establishing a framework for assembling nanoparticle superstructures with tailored symmetries. A longstanding challenge has been assembling diamond-like superstructures for photonic devices. Traditionally, such open superstructures require functionalized nanoparticles with directional or anisotropic interactions, reminiscent of valence bonding in a diamond. Here, we present a robust strategy for assembling valence-free nanoparticles into a broad array of cubic superstructures. By grafting nanoparticles with oppositely charged, end-functionalized water-soluble polymers of adjustable molecular weight, we gain control over electrostatic interactions and conformational constraints. This unified approach yields lattices analogous to rock salt, CsCl, zinc-blende, diamond, and the rare simple cubic phase, with tunable lattice constants. Theoretical models and simulations elucidate the underlying interactions, providing a framework for engineering valence-free nanoparticle superlattices.

36 MATERIALS SCIENCE↗

DOE OSTI2024

CIGS Technology Advancement via Fundamental Modeling of Defect/Impurity Interactions (Final Technical Report)

The primary goals of the proposed work were to provide modeling tools (and the associated insight which comes along with model development) for design and optimization of CuIn x Ga 1-x Se 2 (CIGS) and CdSeTe (CST) solar cell manufacturing processes and to establish the foundation for comprehensive end-to-end predictive modeling tools to enable optimization of thin film photovoltaic technology for performance, cost, yield, and reliability. The initial focus of efforts within this project was to develop coupled process/optical/device models for CIGS PV technology and to work with Siva Power to apply that TCAD (technology computer-aided design) system to improve the efficiency and reduce manufacturing costs for CIGS solar cells. Our approach to that end was to generate an extensive database of DFT calculations and to use those calculations via statistical thermodynamics methods and Monte Carlo simulation to develop and characterize models for the behavior of native defects as well as intentional and unintentional impurities, including the redistribution of the primary components of CIGS films. Increased effort went toward coupling those models for defect behavior and composition evolution to the performance of multicrystalline CIGS solar cells via prediction of doping level and recombination lifetime as function of manufacturing process. In the second budget period, the project pivoted to developing a similar system for the CdSeTe system, focused especially on understanding the role of Se/Te alloy concentration. Execution of the project resulted in the successful development of TCAD systems for both CIGS and CdSeTe thin film PV within the Synopsys Sentaurus framework by utilizing the Alagator interface. In the first budget period of the project, we developed quantitative models for the major components of CIGS PV and implemented them within a framework that couples process, optical, and device simulation. From the insights we have gained, we identified novel opportunities for enhancing CIGS solar cell performance and have laid the groundwork to further optimize the layer structure, composition profile, and thermal cycles for substantially improved efficiency and lower manufacturing costs. For the CIGS system, process changes to achieve greater than 1% absolute enhancement in efficiency were identified, but testing of those approaches was stymied by lack of a domestic CIGS manufacturing partner after the closure of Siva Power as well as Miasole. For CdSeTe, a fully capable TCAD system only became ready to apply near the end of the project period, so substantial opportunities remain to apply those models to enhance the leading thin film PV technology.

14 SOLAR ENERGY↗

DOE OSTI2026

Toward a microscopic picture of hadronization and multi-parton processes

This project advanced the understanding of how quarks and gluons produced in high-energy collisions transform into the hadrons observed in particle detectors, a fundamental process known as quantum chromodynamics (QCD) hadronization. By combining theoretical calculations, quantum simulation methods, and modern AI techniques, the research developed new tools to study multi-parton dynamics and nonperturbative effects that are essential for interpreting data from current and future nuclear physics experiments. Key outcomes include new theoretical frameworks for jet and hadron measurements, pioneering quantum simulation algorithms for real-time dynamics in field theories, and the development of advanced machine-learning models, such as diffusion models and explainable classifiers, to simulate and analyze collider events. These results are directly relevant to experiments at Jefferson Lab, Brookhaven National Laboratory, and the future Electron-Ion Collider, and they also have a broader impact in areas such as quantum information science and data-driven modeling of complex systems. The project supported the training of graduate students and postdoctoral fellows and contributed to the broader scientific community through publications, workshops, and collaborative activities. Overall, this work provides new insights into the microscopic mechanisms of hadron formation and establishes a foundation for future studies at the intersection of nuclear physics, artificial intelligence, and quantum computing.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Study of microgrid resilience through co-simulation of power system dynamics and communication systems

The interdependence of power and communication systems in smart grid technologies is acknowledged, but difficult to quantify. Communication systems can be essential to maintaining stability in microgrids that are islanded due to extreme events. Though many power system studies assume the presence of communication networks, detailed modeling of power and communication systems for dynamic studies of microgrids is rare. The work presented in this paper develops a framework for power and communication system co-simulation to study the impact of communications system on microgrid stability. An operational use case is examined where a battery energy storage system operates to offset the loss of generation in an islanded microgrid. The framework is evaluated for different communication technologies, network structures, and communication media.

Thekkumparambath Mana, Priya↗

DOE OSTI2023

Developing Frequency Stability Constraint for Unit Commitment Problem Considering High Penetration of Renewables

As zero-carbon electricity systems become the trend of future grid, the system inertia provided by conventional synchronous generators (SGs) keeps decreasing. The resultant lower system inertia will inevitably cause frequency stability problem, especially in the first few seconds following disturbance. To tackle this challenge, this paper proposes a frequency stability constraint for power systems unit commitment problem by considering the fast frequency responses (FFRs) from inverter-based resources (IBRs). Our developed frequency stability constraint is grounded on an analytical frequency nadir estimation framework that considers both SG and IBR dynamics. The accuracy of our frequency nadir estimation framework is validated by most severe N-1 contingency simulation result in a real island system. Then, the adaptive inertia frequency stability constraint is derived by performing sensitivity analysis with our frequency nadir estimation framework. Finally, we demonstrate the effectiveness of our developed frequency stability constraint with one year day-ahead unit commitment results of the island system.

fast frequency response↗

DOE OSTI2020

A Visual Analytics Framework for Reviewing Streaming Performance Data

Understanding and tuning the performance of extreme-scale parallel computing systems demands a streaming approach due to the computational cost of applying offline algorithms to vast amounts of performance log data. Analyzing large streaming data is challenging because the rate of receiving data and limited time to comprehend data make it difficult for the analysts to sufficiently examine the data without missing important changes or patterns. To support streaming data analysis, we introduce a visual analytic framework comprising of three modules: data management, analysis, and interactive visualization. The data management module collects various computing and communication performance metrics from the monitored system using streaming data processing techniques and feeds the data to the other two modules. The analysis module automatically identifies important changes and patterns at the required latency. In particular, we introduce a set of online and progressive analysis methods for not only controlling the computational costs but also helping analysts better follow the critical aspects of the analysis results. Finally, the interactive visualization module provides the analysts with a coherent view of the changes and patterns in the continuously captured performance data. Through a multi-faceted case study on performance analysis of parallel discrete-event simulation, we demonstrate the effectiveness of our framework for identifying bottlenecks and locating outliers.

Human-centered computing↗

DOE OSTI2026

Lessons Learned from Open-Source Software Training Toward Expanding the Fusion Workforce

Within the United States (U.S.), the Fusion Innovation Research Engine (FIRE) Collaboratives seek to accelerate fusion technology development through wide-ranging community-driven research activities that bring together industry, laboratories, research institutes, and academia. Increasing the maturity of key components and systems for future fusion power plants (FPPs) toward commercialization, will, by necessity, increase the need for knowledgeable engineers, designers, and researchers in industry capable of integrating and further improving these technologies within industry FPP concepts. Further, various modeling and simulation packages support these programs and are under-development within them to drive design iteration and the development of FPP digital twins. To derive the greatest benefit from model output and capabilities, training these same specialists will be vital. Thus, the development of effective and accessible software onboarding and professional development opportunities focused on fusion will be key to keeping the pace of growth high in the coming decade and beyond. A similar need exists within the advanced fission reactor community, driven by an ever-growing need for carbon-free baseload power for industrial and data center applications. Within the U.S. and around the world, several open-source packages and frameworks exist to support this endeavor, and two we will highlight here are the Multiphysics Object Oriented Simulation Environment (MOOSE) framework and OpenMC. These packages, notably, are also being utilized in the FIRE Collaboratives program. In this presentation, we will highlight the lessons learned from over 30 years of combined software development and training experience, focused on developing strong technical software foundations within the nuclear workforce, from students to professional engineers & scientists. We will connect this experience to present and emerging needs in the fusion energy community, and, finally, will outline possible paths forward to develop a large, robust, global fusion workforce.

70 - PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Simulating the Autonomous Future: A Look at Virtual Vehicle Environments and How to Validate Simulation Using Public Data Sets

The rapid evolution of autonomous vehicles (AVs) has exposed the need for fast-paced development and testing processes of a variety of perception, planning, and control algorithms. To expedite development, the AV industry and researchers leverage virtual vehicle environments to simulate a range of test scenarios that may otherwise be costly or difficult to conduct on a real test track. However, the various virtual environments may have different results depending on the fidelity of various simulation features, such as vehicle dynamics, sensor simulation, and environment recreation. Herein, this tutorial article examines a proposed framework for constructing, parameterizing, and validating a virtual vehicle environment using an existing AV data set. First, an overview of several open source and commercially available simulation tools, including their associated workflows, for scene and scenario creation is presented. Next, various open AV data sets are examined to inform the data set selection for the validation framework. Then, an example workflow of recreating a real-world scene from the selected data set in a simulation tool with various emulated sensors parameterized to match the data set is demonstrated. Finally, an example AV-perception algorithm is subjected to data streams from virtual and real-world environments and suggested metrics for analyzing the results are discussed.

42 ENGINEERING↗