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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Design and simulation of a muon detector to characterize geological overburden

This study presents the design, construction, and simulation of a mobile muon detector tailored for geological overburden characterization. The detector employs plastic scintillator paddles with silicon photomultipliers (SiPMs) and a QuarkNet data acquisition system, offering a portable solution suitable for remote field deployment. The simulator’s modular aluminum frame allows for adjustable geometry and directional sensitivity, while its battery system supports over a week of autonomous operation. Preliminary experimental tests confirmed that its muon flux measurements were consistent with theoretical expectations. A comprehensive simulation framework using Geant4 and CORSIKA was developed to model detector response and overburden effects. Analytical and Monte Carlo methods were used to assess quadrant resolution and infer muon directionality. This work lays the foundation for future overburden mapping and supports the development of reconstruction algorithms for geological applications.

72 - PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Performance Analysis of PIConGPU: Particle-in-Cell on GPUs using NVIDIA’s NSight Systems and NSight Compute

PIConGPU, Particle In Cell on GPUs, is an open source simulations framework for plasma and laser-plasma physics used to develop advanced particle accelerators for radiation therapy of cancer, high energy physics and photon science. While PIConGPU has been optimized for at least 5 years to run well on NVIDIA GPU-based clusters, there has been limited exploration by the development team of potential scalability bottlenecks using recently updated and new tools including NVIDIA’s NVProf tool and the brand-new NVIDIA NSight Suite (Systems and Compute) tools. PIConGPU is a highly optimized application that runs production jobs at scale on a system Oak Ridge Leadership Facility’s (OLCF) Summit supercomputer (using the full machine at 4600 nodes; at 98% of GPU utilization on all ~28000 NVIDIA Volta GPUs). PIConGPU has been selected as one of the the eight applications for OLCF’s coveted Center for Accelerated Application Readiness (CAAR) program aimed at the facility’s Frontier supercomputer (OLCF’s first exascale system to launch in 2021), to partner with our vendors (primary vendors: AMD and Cray/HPE) ensuring that Frontier will be able to perform large-scale science when it opens to users in 2022. To this effect, performance engineers on the PIConGPU team wanted to dive deep into the application to understand at the finest granularity, which portions of the code could be further optimized to exploit the hardware on Summit at it’s maximum potential and also to elucidate which key kernels should be tracked and optimized for the CAAR effort to port this code to Frontier. Any bottlenecks that are observed via performance profiling on Summit are likely to also impact scalability on the Frontier-dev system and the Frontier Early Access (EA) system. Additionally, the engineers wanted to take a closer look at the newest NVIDIA profiling tools which allows us to identify the most useful features on these tools and will provide an opportunity to compare it to new AMD and Cray’s performance analysis tool releases and provide feedback to our vendor partners on what features are most important and mission critical for CAAR efforts. The primary goal of this report is to focus on the evaluation of PIConGPU’s most time-intensive kernels using NVProf and NSight Suite. Three kernels, Current Deposition (also known as Compute Current), Particle Push (Move and Mark), and Shift Particles are known to be some of the most time-consuming kernels in PIConGPU. The Current xi Deposition kernel and Particle Push kernel both set up the particle attributes for running any physics simulation with PIConGPU, so it is crucial to improve the performance of these two kernels. In this report, we measure single GPU metrics for the three kernels, offer high level takeaways from the conducted analysis, and compare the profiling data from NSight Compute to that of NVProf. This analysis was performed using a grid size of 240 x 272 x 224, and 10 time steps with the Mid-November Figure of Merit (FOM) run setup. The Traveling Wave Electron Acceleration (TWEAC) science case used in this run is a representative science case for PIConGPU. This execution can also be used for baseline analysis on AMD MI50/ MI60 systems. As of the time of writing, the PIConGPU application has limited use for features of NSight Systems, so this report will mainly focus on insights garnered from NSight Compute. For this analysis, we run the “full” metric set available in NSight Compute version 2020.1.2 and use NSight Systems version 2020.3.1 to generate the application timeline.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

State-Space Model to Estimate Salmon Escapement Using Multiple Data Sources

Abstract Accurate estimates of salmonids passing Lower Granite Dam on the Snake River, by species and origin, are a critical input to assessing the status and trends of various populations as well as successful management of fisheries in the Snake River basin. Here, we describe a state-space model that estimates such escapement past a dam by using window counts, PIT tag observations, and data from an adult fish trap, accounting for issues such as nighttime passage, fallback and reascension, potential observation error at the window, and uncertainty in the adult trap rate. We tested the approach using a simulation framework that mimicked several levels of observation error, differences between nighttime passage and reascension rates, and the possibility of the adult trap being closed for some period of time. Our results demonstrate that the model produced unbiased estimates across all tested scenarios. We also applied this model to empirical data from Lower Granite Dam to produce estimates of wild, clipped hatchery, and unclipped hatchery spring/summer-run Chinook Salmon Oncorhynchus tshawytscha and steelhead O. mykiss from spawn years 2010–2019.

See, Kevin E. (ORCID:0000000297626442)↗
DOE OSTI2020

An ERCOT test system for market design studies

An open source test system is developed that permits the dynamic modeling of centrally-managed wholesale power markets operating over highvoltage transmission grids. In default mode, the test system models basic operations in the Electric Reliability Council of Texas (ERCOT): namely, centrally-managed day-ahead and real-time markets operating over successive days, with congestion handled by locational marginal pricing. These basic operational features characterize all seven U.S. energy regions organized as centrally-managed wholesale power markets. Modeled participants include dispatchable generators, load-serving entities, and non-dispatchable generation such as unrmed wind and solar power. Users can congure a broad variety of parameters to study basic market and grid features under alternative system conditions. Users can also easily extend the test system's Java/Python software classes to study modied or newly envisioned market and grid features. Finally, the test system is integrated with a high-level simulation framework that permits it to function as a software component within larger systems, such as multi-country systems or integrated transmission and distribution systems. Finally, detailed test cases with 8-bus and 200-bus transmission grids are reported to illustrate these test system capabilities.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2021

A meta-learning based distribution system load forecasting model selection framework

This paper presents a meta-learning based, automatic distribution system load forecasting model selection framework. Furthermore, the framework includes the following processes: feature extraction, candidate model preparation and labeling, offline training, and online model recommendation. Using load forecasting needs and data characteristics as input features, multiple metalearners are used to rank the candidate load forecast models based on their forecasting accuracy. Then, a scoring-voting mechanism is proposed to weights recommendations from each meta-leaner and make the final recommendations. Heterogeneous load forecasting tasks with different temporal and technical requirements at different load aggregation levels are set up to train, validate, and test the performance of the proposed framework. Simulation results demonstrate that the performance of the meta-learning based approach is satisfactory in both seen and unseen forecasting tasks.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

Implementing multi-settlement decentralized electricity market design for transactive communities with imperfect communication

Recent advances in information and communication technologies and smart metering, provides strategic opportunities for ``prosumers" to reform their conventional energy practices towards more consumer-centric economies. From an operational perspective, managing power distribution networks is becoming more difficult with such active grid-edge systems providing limited to no visibility or control. Transactive Energy (TE) has been emerging as a key enabler towards effectively and efficiently integrating prosumers into competitive electricity markets. This work presents a transactive implementation of community-centric markets. A co-simulation framework is developed for evaluating the proposed market structure with high-fidelity models. Case studies on the IEEE-123 node test system demonstrate that community-centric transactive markets can enable communities of prosumers to operate collaboratively as grid-edge systems. The potential benefits of implementing community-centric TE systems are also illustrated.

Mukherjee, Monish↗
DOE OSTI2022

The impact of energy-efficiency upgrades and other distributed energy resources on a residential neighborhood-scale electrification retrofit

We report ambitious targets for carbon emissions reductions are highlighting new challenges for electrification strategies, leading to an increased focus on building load flexibility and energy management to complement the variability inherent in renewable energy generation. Over the next decade millions of existing homes could undergo electrification retrofits, and there is an urgent need to understand the potential impacts of electrifying major residential loads such as water and space heating on community load characteristics, resident energy bills, and the utility's distribution system. Behind-the-meter distributed energy resources (DERs), including efficiency measures, photovoltaics (PV), battery storage, managed electric vehicle (EV) charging, and controls such as home energy management systems (HEMS), can significantly alter a neighborhood's load profile and provide benefits to both the residents and the grid. We present a novel approach to characterizing the impact of a hypothetical neighborhood-scale residential retrofit program on individual homes' energy use profiles, associated utility bills, and the local distribution system. We modeled a mixed-fuel community of 30 single-family homes in Denver, Colorado, and compared the effects of retrofit scenarios ranging from conventional energy-efficiency upgrades to full electrification with and without more advanced DER technologies. We analyzed which packages of DERs most reliably enable demand flexibility in response to a time-of-use (TOU) rate for this and similar neighborhoods. Our buildings-to-grid co-simulation framework includes a generic secondary distribution feeder model to capture voltage profiles, transformer loading, and other grid impacts in each case. We also calculated the carbon emissions associated with energy use in the community. The methodology developed here can be broadly applied to community-scale beneficial electrification studies in other regions, climates, utility infrastructures, and building typologies to make specific, targeted recommendations based on quantified projections of energy demand in any given community. Our findings indicate that residential electrification can be achieved without negatively impacting the monthly utility bill, and that a combination of conventional energy-efficiency measures, PV, battery, controls, and managed EV charging to maximize a community's demand flexibility is a promising strategy. Adding DERs (especially PV) as part of efficient electrification produces much bigger savings than efficient electrification without DERs. A key barrier is that upgrades require upfront costs, and modest utility bill savings result in long payback periods.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

STORM: Scrape-off layer turbulence in tokamak fusion reactors

The scrape-off layer of a tokamak fusion reactor carries the plasma exhaust from the hot core plasma to the material surfaces of the reactor vessel. The heat loads imposed by the exhaust are a critical limit on the performance of fusion power plants. Turbulent transport of the plasma regulates the width of the scrape-off layer plasma and must be modelled to understand the intensity of these heat loads. STORM is a plasma turbulence code capable of simulating three dimensional turbulence across the full scrape-off layer of a tokamak fusion reactor, using a drift reduced, collisional fluid model. STORM uses mostly finite difference schemes, with a staggered grid in the direction parallel to the magnetic field. We describe the model, geometry and initialisation options used by STORM, as well as the numerical methods, which are implemented using the BOUT++ plasma simulation framework. BOUT++ has been enhanced alongside the development of STORM, providing better support for staggered grid methods. We summarise these enhancements, including a detailed explanation of the parallel derivative methods, which underwent a major update for version 4 of BOUT++.

BOUT++↗
DOE OSTI2025

Multiphase computational fluid dynamics modeling of reacting flows in absorption columns for carbon capture

First-principles derived computational fluid dynamics (CFD) simulations have been proposed as a fundamental tool for investigating solvent-based CO 2 absorption in packed columns due to their ability to accurately represent the underlying nonlinear, multiscale dynamics. Numerous studies have previously utilized such CFD simulations to investigate hydrodynamics of columns with structured and random packings by assessing the key hydrodynamic metrics such as the interfacial and wetted areas. While mapping such metrics for different conditions is essential to the optimization of absorption columns, it is not sufficient, as the CO 2 capture rate depends also on the coupled, nonlinear dynamics from the underlying chemical reaction kinetics, thermodynamics, and heat-transfer rates. In this work, we present detailed CFD simulation results augmented by incorporating the effects of interfacial physical mass transfer of CO 2 , heat release from chemical reaction kinetics, and thermophysical property variations from resulting temperature gradients. We demonstrate the applicability of the proposed approach in numerically assessing the performance of packed columns by evaluating key hydrodynamic quantities, CO 2 absorption rates, and temperature rise in a reference column with packings that are structurally similar to the Sulzer Mellapak™ 250.Y packing, for different solvent inflow velocities and temperatures. Predictions from simulation results are found to be consistent with the trends in experimental observations from the literature, suggesting that the predictive capabilities of the simulation framework can be leveraged to guide the future development of absorber-column designs and optimized process flowsheets.

Absorption columns↗
DOE OSTI2025

Plasma shape and position control development for NSTX-U using the GSEvolve plasma simulator

NSTX-U discharges have been reproduced using the GSEvolve plasma simulator in order to improve their control and reduce oscillations during the plasma current (Ip) ramp-up phase, and with the ultimate goal of enabling reliable H-mode access with a double-null shape at high elongation, low internal inductance, and high plasma performance. The control objective is to eliminate undesired oscillations in the plasma shape and vertical position that start when the plasma diverts during the Ip ramp-up phase, and that happened recurrently during the first NSTX-U experimental campaign. Model-based control solutions have been developed, including alternative H-mode access recipes and a Multi-Input Multi-Output (MIMO) decoupling controller. These solutions have demonstrated their capability to reduce or eliminate the aforementioned oscillations in GSEvolve simulations, enabling reproducible H-mode access. The results of this work aim to inform NSTX-U experimental operations on potential control developments to maximize its scientific output, and highlight the powerful capabilities of high-fidelity control-simulation frameworks like GSEvolve.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Mechanics of vitrimer particle compression and fusion under heat press

The compression and fusion of vitrimer particles is a fundamental problem underlying the recycling of vitrimers. Incomplete particle compression can lead to voids in the fused vitrimer, thereby impacting its mechanical property. In this work, we present a two-dimensional finite element model to capture the interplay of multiple complex mechanisms including random particle packing, large deformation, inter-particle contact, thermally activated bulk stress relaxation, and interface healing. Specifically, we focus on understanding two key components of this problem: i) evolution of porosity during compression and fusion of randomly packed vitrimer particles, and ii) effective tensile modulus and strength of fused vitrimer. Using the finite element model, we first show that using smaller particles can reduce the porosity in the fused vitrimer, which only slightly increases the effective modulus, but the increase in tensile strength is more pronounced. In addition, under the same processing conditions, particles with mixed sizes can achieve better densification and higher tensile strength after fusion than uniformly sized particles with the same average radius. Regarding the effects of processing conditions, we discuss how the porosity and effective modulus of the fused vitrimer depend on the processing time, temperature and pressure, and find a general trend consistent with experimental observations, i.e. longer processing time, higher temperature or higher pressure can lead to lower porosity and higher modulus of the fused vitrimer. Finally, the theoretical insights towards the compression and fusion process as well as the simulation framework can be useful in optimizing the powder-based heat press process of vitrimer and its composites.

42 ENGINEERING↗
DOE OSTI2023

A level-set immersed boundary method for reactive transport in complex topologies with moving interfaces

A simulation framework based on the level-set and the immersed boundary methods (LS-IBM) has been developed for reactive transport problems in porous media involving a moving solid-fluid interface. The interface movement due to surface reactions is tracked by the level-set method, while the immersed boundary method captures the momentum and mass transport at the interface. The proposed method is capable of accurately modeling transport near evolving boundaries in Cartesian grids. The framework formulation guarantees second order accuracy in space. Since the interface velocity is only defined at the moving boundary, an interface velocity propagation method is also proposed. The method can be applied to other moving interface problems of the “Stefan” type. Here, we validate the proposed LS-IBM both for flow and transport close to an immersed object with reactive boundaries as well as for crystal growth. Lastly, the proposed method provides a powerful tool to model more realistic problems involving moving reactive interfaces in complex domains.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Multi-physics melt pool modeling and process optimization for laser direct energy deposition of Nb-based refractory C103: Defect formation, geometric precision, and process mapping

Recent developments in additive manufacturing (AM) technology have reignited interest in the fabrication of the Nb-based refractory C103 alloy offering solutions to the challenges posed by traditional manufacturing methods. However, the limited numerical and experimental studies on laser direct energy deposition (DED) of C103 have hindered the understanding of the relationships between process parameters and build quality. This has made it challenging to consistently produce parts with the desired quality and microstructure suitable for critical applications. In this study, we focus on optimizing the laser DED process for C103 by employing a hybrid approach that combines experimental techniques and computational fluid dynamics (CFD). This approach facilitates the development of process maps for defect detection and geometric precision. To achieve this, multi-layer C103 samples were fabricated using laser DED under various process parameters, enabling the creation of a process map for defect detection. Additionally, a multi-physics, multiphase simulation framework was developed within a high-performance computing (HPC) environment to establish process maps for geometric precision. Using these process maps, printability windows were identified for achieving both the desired geometric accuracy and defect-free prints. It was observed that prints with a power-to-velocity (P/V) ratio close to unity resulted in defect-free outcomes. This study provides a foundation for reducing design lead time and rejected parts, ultimately optimizing the laser DED process for C103.

Defect formation and geometric precision↗
DOE OSTI2024

A multiscale model to understand the interface chemistry, contacts, and dynamics during lithium stripping

A reversible Li-metal electrode, paired with a solid electrolyte, is critical for attaining higher energy density and safer batteries beyond the current lithium-ion cells. A stable stripping process may be even harder to attain as the stripping process will remove Li-atoms from the surface, and naturally reduce surface contact area, if not self-corrected by other mechanisms, such as diffusion and plastic deformation under an applied external stack pressure. Here, we capture these mechanisms occurring at multiple length- and time- scales, i.e., interface interactions, vacancy hopping, and plastic deformation, by integrating density functional theory (DFT) simulations, kinetic Monte Carlo (KMC), and continuum finite element method (FEM). By assuming the self-affine nature of multiscale contacts, we predict the steady-state contact area as a function of stripping current density, interface wettability, and stack pressure. We further estimate the exponential increase of overpotential due to contact area loss to maintain the same stripping current density. We demonstrate that a lithiophilic interface requires less stack pressure to reach the same steady-state contact area fraction than a lithiophobic interface. A “tolerable steady-state” contact area loss for maintaining stable stripping is estimated at 20 %, corresponding to a 10 % increase in overpotential. To constrain contact loss within the tolerance, the required stack pressure is 0.1, 0.5, and 2 times the yield strength of lithium metal for three distinct interfaces, lithiophilic Li/lithium oxide(Li2O), Li/lithium lanthanum zirconium oxide(LLZO), and lithiophoblic Li/lithium fluoride(LiF), respectively. The modeling results agree with experiments on the impact of the stack pressure quantitatively, while the discrepancy in stripping rate sensitivity is attributed to the simplifying interface interaction in our simulations. Overall, this multiscale simulation framework demonstrates the importance of electrochemical-mechanical coupling in understanding the dynamics of the Li/SE interface during stripping.

Feng, Min↗
DOE OSTI2022

AI-assisted optimization of the ECCE tracking system at the Electron Ion Collider

The Electron-Ion Collider (EIC) is a cutting-edge accelerator facility that will study the nature of the “glue” that binds the building blocks of the visible matter in the universe. The proposed experiment will be realized at Brookhaven National Laboratory in approximately 10 years from now, with detector design and R&D currently ongoing. Notably, EIC is one of the first large-scale facilities to leverage Artificial Intelligence (AI) already starting from the design and R&D phases. The EIC Comprehensive Chromodynamics Experiment (ECCE) is a consortium that proposed a detector design based on a 1.5 T solenoid. The EIC detector proposal review concluded that the ECCE design will serve as the reference design for an EIC detector. Herein we describe a comprehensive optimization of the ECCE tracker using AI. The work required a complex parametrization of the simulated detector system. Herein our approach dealt with an optimization problem in a multidimensional design space driven by multiple objectives that encode the detector performance, while satisfying several mechanical constraints. We describe our strategy and show results obtained for the ECCE tracking system. The AI-assisted design is agnostic to the simulation framework and can be extended to other sub-detectors or to a system of sub-detectors to further optimize the performance of the EIC detector.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

The Circular Economy Life Cycle Assessment and Visualization Framework: A Multistate Case Study of Wind Blade Circularity in United States

A circular economy (CE) aims to decouple human activities from economic activities and resource use, and its overall goal is reducing or avoiding negative environmental externalities. The newly developed Circular Economy Lifecycle Assessment and Visualization (CELAVI) framework simulates changes in supply chain environmental impacts as it transitions toward circularity. This study expands CELAVI by incorporating detailed spatial resolution and real-world road routes connecting all facilities within the system. The case study on end-of-life decision making of wind turbine blades in the states of Iowa and Missouri explores how supply chain circularity and environmental impacts are affected by pathway costs and level of wind turbine installations. It demonstrates how high circularity costs might be beneficial for circularity transitions given revenue generated from circular pathways. Finally, impacts have important contributions to the supply chain design and thus show the importance of including detailed spatial resolution in CELAVI and CE studies in general.

circular economy↗
DOE OSTI2020

Confining Liquids inside Carbon Nanotubes: Accelerated Molecular Dynamics with Spliced, Soft-Core Potentials and Simulated Annealing

Understanding emergent phenomena of fluids under physical confinement requires the development of advanced tools for rapid and accurate simulation of their physiochemical properties. Simulating liquid molecules commensurate in size with the nanoscale enclosures that confine them is a key challenge. In this work, we demonstrate an accelerated molecular dynamics simulation technique that combines soft-core potentials (SCP) and simulated annealing (SA) to analyze confined liquids. This integrated SCP/SA method relies on a new spliced soft-core potential (SSCP), which enables tunable accuracy with respect to the target hard-core potential (HCP). SCP/SA enables the packing of enclosures with bulk material in a controlled, thermodynamically consistent manner. The enhanced SSCP accuracy is a critical feature of SCP/SA, enabling a smooth transition between the SCP and the HCP at a desired SCP hardness. We applied SCP/SA to the problem of filling a carbon nanotube (CNT) in periodic boundary conditions with a popular ionic liquid (IL), 1- butyl-3-methylimidazolium hexafluorophosphate $[\text{BMIM}^+][\text{PF}^–_6]$. We performed a series of triplicate simulations on systems with varying CNT diameter and charge to demonstrate SCP/SA’s versatility. Beyond this IL/CNT system, the SCP/SA simulation framework has a broad range of potential applications, not limited to nanoscale enclosures and interfaces, including both solid-state and biological systems.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Ion Correlations and Partial Ionicities in the Lamellar Phases of Block Copolymeric Ionic Liquids

Recently, significant interest has arisen on the impact of dynamical ion correlations on the conductivity and transport properties of polymeric electrolyte materials. It has been hypothesized that confining ion motion to narrow channels may reduce such ion correlations and enhance the resulting ionic conductivity. Motivated by such considerations, in this study we used a multiscale simulation framework to study the dynamical ion correlations in the microphase-separated lamella phase of block copolymeric ionic liquids and compare with the corresponding results for homopolymeric systems. We probed the influence of ion correlations through the partial ionicity, Δ, which quantifies the ratio of true conductivity to the ideal, Nernst–Einstein conductivity for the anion-related contributions. Consistent with our original hypothesis, our results demonstrate that the partial ionicity relating to the mobile anions is much larger in the lamella phases of block copolymers compared to that in homopolymers. Analysis of the distinct conductivity contributions demonstrates that such results arise as a result of an intricate compensation among the nonideal dynamical correlations relating to anions in lamella phases. Overall, our results suggest that self-assembled phases of block copolymers may provide an avenue to tune the dynamical ion correlations in polymer electrolyte systems.

36 MATERIALS SCIENCE↗