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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 1,261 records · Page 70
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

An ensemble of 48 physically perturbed model estimates of the 1/8° terrestrial water budget over the conterminous United States, 1980–2015

Terrestrial water budget (TWB) data over large domains are of high interest for various hydrological applications. Spatiotemporally continuous and physically consistent estimations of TWB rely on land surface models (LSMs). As an augmentation of the operational North American Land Data Assimilation System Phase 2 (NLDAS-2) four-LSM ensemble, this paper describes a dataset simulated from an ensemble of 48 physics configurations of the Noah LSM with multi-physics options (Noah-MP). The 48 Noah-MP physics configurations are selected to give a representative cross-section of commonly used LSMs for parameterizing runoff, atmospheric surface layer turbulence, soil moisture limitation on photosynthesis, and stomatal conductance. The dataset spans from 1980 to 2015 over the conterminous United States (CONUS) at a monthly temporal resolution and a 1/8° spatial resolution. The dataset variables include total evapotranspiration and its constituents (canopy evaporation, soil evaporation, and transpiration), runoff (the surface and subsurface components), as well as terrestrial water storage (snow water equivalent, four-layer soil water content from the surface down to 2 m, and the groundwater storage anomaly). The dataset is available at https://doi.org/10.5281/zenodo.7109816. Evaluations carried out in this study and previous investigations show that the ensemble per forms well in reproducing the observed terrestrial water storage, snow water equivalent, soil moisture, and runoff. Noah-MP complements the NLDAS models well, and adding Noah-MP consistently improves the NLDAS es timations of the above variables in most areas of CONUS. Besides, the perturbed-physics ensemble facilitates the identification of model deficiencies. The parameterizations of shallow snow, spatially varying groundwater dynamics, and near-surface atmospheric turbulence should be improved in future model versions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Generative AI in Supply Chain Management: Applications, Challenges, and Future Directions

Supply chain management (SCM) is undergoing rapid transformation due to increasing global complexity, demand volatility, and operational disruptions. Generative Artificial Intelligence (GenAI) has emerged as a powerful paradigm capable of synthesizing data, simulating operational scenarios, and enabling adaptive decision-making across supply chain networks. This paper presents a survey of GenAI’s role in SCM, focusing on its applications in predictive analytics, autonomous logistics, and fraud detection. Unlike traditional AI systems that rely primarily on predictive analytics, GenAI models, including large language models, generative adversarial networks, and diffusion-based architectures, enable the creation of synthetic supply chain scenarios and autonomous optimization strategies. This survey provides (1) a taxonomy of GenAI techniques for supply chain applications, (2) a comparative analysis of generative AI approaches with traditional machine learning, reinforcement learning, and blockchain-based methods, and (3) a discussion of key challenges such as data privacy, interpretability, and integration with legacy enterprise systems. Furthermore, we outline open research problems and propose directions for future research toward autonomous, resilient, and sustainable AI-driven supply chains.

15 - GEOTHERMAL ENERGY↗
DOE OSTI2024

A study on the impact of using a subchannel resolution for modeling of large break loss of coolant accidents

The nuclear industry is investigating the feasibility of transitioning from 18- to 24-month fuel cycles because of the positive impact it would have on the operational costs for the current fleet of light-water reactors. A challenge to making this change is the increased risk of fuel fragmentation, relocation, and dispersal (FFRD) due to the known potential for ceramic fuel to pulverize into fine particles at the higher discharge burnups. Previous work has been performed by the Nuclear Energy Advanced Modeling and Simulation program to assess FFRD risk in high-burnup cores using the BISON fuel performance code and a coarse mesh thermal hydraulics (T/H) solution for a loss-of-coolant accident (LOCA) using the TRACE system T/H code. Because of the importance of the T/H solution for FFRD assessment, this study seeks to investigate the impact of using higher-fidelity subchannel techniques for modeling of the LOCA transient. CTF was used to model a subregion of a high-burnup core that was depleted by the Virtual Environment for Reactor Applications (VERA) multiphysics core simulator. Both coarse-mesh and pin-resolved models were created in CTF, and a consistent coarse-mesh TRACE model was also developed to allow for benchmarking the code results. Further, a large-break loss-of-coolant accident (LBLOCA) reflood transient was simulated using these three models, and results were compared. Results showed some consistent differences between the CTF and TRACE coarse models, including a higher peak cladding temperature (PCT) prediction in CTF and later quenching in CTF; however, the transient clad temperature behavior was similar, and these differences are likely due to post-critical heat flux heat transfer modeling differences and minimum film boiling temperature model differences. The pin-resolved results indicate that the PCT in the lumped model is often under-predicted by as much as 70 °C and that PCT occurs at a different location than the high-power pin in the assembly. The lumped model predicts a difference of 10 °C or less between the average and hot pins in the assembly, whereas the pin-resolved model predicts a range of over 100 °C. These results indicate that higher-fidelity T/H results may have an impact on predicted core behavior during LOCA, which may be important to consider when assessing FFRD risk.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2022

On the Fidelity of Computational Models for the Flow of Milled Loblolly Pine: A Benchmark Study on Continuum-Mechanics Models and Discrete-Particle Models

The upstream of bioenergy industry has suffered from unreliable operations of granular biomass feedstocks in handling equipment. Computational modeling, including continuum-mechanics models and discrete-particle models, offers insightful understandings and predictive capabilities on the flow of milled biomass and can assist equipment design and optimization. This paper presents a benchmark study on the fidelity of the continuum and discrete modeling approaches for predicting granular biomass flow. We first introduce the constitutive law of the continuum-mechanics model and the contact law of the coarse-grained discrete-particle model, with model parameters calibrated against laboratory characterization tests of the milled loblolly pine. Three classical granular material flow systems (i.e., a lab-scale rotating drum, a pilot-scale hopper, and a full-scale inclined plane) are then simulated using the two models with the same initial and boundary conditions as the physical experiments. The close agreement of the numerical predictions with the experimental measurements on the hopper mass flow rate, the hopper critical outlet width, the material stopping thickness on the inclined plane, and the dynamic angle of repose, clearly indicates that the two methods can capture the critical flow behavior of granular biomass. The qualitative comparison shows that the continuum-mechanics model outperforms in parameterization of materials and wall friction, and large-scale systems, while the discrete-particle model is more preferred for discontinuous flow systems at smaller scales. Industry stakeholders can use these findings as guidance for choosing appropriate numerical tools to model biomass material flow in part of the optimization of material handling equipment in biorefineries.

Jin, Wencheng↗
DOE OSTI2020

A Model of Grain Boundary Complexion Transitions and Grain Growth in Yttria-Doped Alumina

In this work, we present a physically-parameterized microstructure evolution model for the Yttria-doped alumina system. Yttria-doped alumina is a well-known ceramic system which undergoes first-order phase-like transitions at grain boundaries, which can radically alter interface properties. The change in interfacial properties in turn can radically change microstructure outcomes during processing, including the induction of abnormal grain growth modes. In this work, we develop a simulation that evolves alumina microstructure as a function of yttria concentration and temperature. In the window studied, we achieve strong agreement with reviewed experimental results in identifying the windows for large grains, small grains, abnormal grain growth, and complexion transition kinetics. We then apply the model to study and demonstrate how the possible inclusion of second-phase particles or uneven solute distribution profiles will impact microstructure evolution. It is found that particles do not significantly affect abnormal grain growth in the window studied (but do lead to reduced grain size through pinning effects). It is found that even modest amounts of solute inhomogeneity will result in substantial changes in microstructure outcomes, frequently leading to clusters of abnormal grains. This model largely corroborates the expectations and hypotheses made from recent experimental studies in oxide-doped alumina systems. Further, it is found that there exists a peak transition fraction for the system at which abnormal grain size tends to be maximized.

Grain Growth, Grain Boundary Complexion, abnormal ↗
DOE OSTI2021

Natural Charge-Transfer Analysis: Eliminating Spurious Charge-Transfer States in Time-Dependent Density Functional Theory via Diabatization, with Application to Projection-Based Embedding

For many types of vertical excitation energies, linear-response time-dependent density functional theory (LR-TDDFT) offers a useful degree of accuracy combined with unrivaled computational efficiency, although charge-transfer excitation energies are often systematically and dramatically underestimated, especially for large systems and those that contain explicit solvent. As a result, low energy electronic spectra of solution-phase chromophores often contain tens to hundreds of spurious charge-transfer states, making LR-TDDFT needlessly expensive in bulk solution. More nefariously, intensity borrowing by the low-energy charge-transfer states can affect intensities of the valence excitations even if those excitation energies are accurate. At higher excitation energies, it is difficult to distinguish spurious CT states from genuine charge-transfer-to-solvent (CTTS) excitations. In this work, we introduce an automated diabatization scheme that enables fast and effective screening of the CTTS acceptor space in bulk solution. Our procedure introduces the concept of “natural charge-transfer orbitals”, which provide a means to isolate characteristic pairs of orbitals that are most likely to participate in a CTTS excitation. The projection of these orbitals onto solvent-centered virtual orbitals provides a criterion for defining the most important solvent molecules in a given excitation. We apply this method to analyze an ab initio molecular dynamics (MD) trajectory of I-(aq) and report the lowest-energy CTTS band in the absorption spectrum. Our results are in excellent agreement with experimental measurements for bulk I-(aq), and only one-third of the water molecules in the I-(H2O)96 simulation cell need to be described with LR-TDDFT in order to obtain excitation energies that are converged to < 0.1 eV. The tools introduced herein will improve the accuracy, efficiency, and usability of LR-TDDFT in solution-phase environments

Carter-Fenk, Kevin D.↗
DOE OSTI2021

Simulation of the supercritical CO 2 recompression Brayton power cycle with a high-temperature regenerator

The supercritical carbon dioxide (sCO 2 ) recompression Brayton cycle promises higher efficiency and lower capital cost than traditional steam Rankine power cycles. However, achieving high efficiency requires large, highly effective recuperators. Regenerators may be a low-cost alternative to printed circuit and micro-tube heat exchangers for recuperation in sCO 2 power cycles. Regenerators are a periodic heat exchanger in which thermal energy is extracted from the hot stream, stored in solid media, and then released to the cold stream at a later time. Fixed bed regenerators with valves to direct fluid are the preferred method for implementing regenerators in power cycles, but the inherently transient nature of these systems has not been characterized for this application. This study presents the simulation of a high-temperature regenerator within a 10 MWe sCO 2 recompression Brayton cycle. A transient, one-dimensional regenerator model presented in a previous study is used to simulate the regenerator. Dynamic heat exchanger models are also developed for the precooler, low-temperature recuperator, and primary heat exchanger, and the compressors and the turbine are modeled with off-design performance maps. We assess two regenerator-valve design options; one for fast switching, and one for reduced flow rate fluctuations. System simulation finds that both designs see significant fluctuations in turbomachinery flow rate, turbomachinery and system power, and regenerator discharge process outlet temperature. While designing the regenerator-valve subsystem for lower fluctuations is possible, the regenerator cold discharge temperature and net power still fluctuate by ±77.6°C and 6%, respectively. Increasing buffer volume is not effective at sufficiently reducing these fluctuations, but adding a packed bed in between the regenerator and the primary heat exchanger can reduce regenerator discharge process outlet temperature fluctuations to 6.4°C. Further reductions could be possible by increasing the size of this packed bed.

42 ENGINEERING↗
DOE OSTI2023

First benchmarked electron cooling simulations from first principles

We present the first microscopic electron cooling simulations from first principles with accurate prediction of cooling time. These simulations were performed using our previously developed numerical method, PHAD, which is the first efficient large-scale collisional numerical method in beam physics. The simulation results are benchmarked with the experimental data of the low energy bunched electron cooling of ion beams at the storage ring CSRm at the IMP facility in China. Here, we have accurately considered the nonlinear dynamics in the whole accelerator system in addition to the electron cooling section. As a result, our simulations correctly reproduced cooling times of the experiments from first principles and without any tuning or fitting parameters in the code.

43 PARTICLE ACCELERATORS↗
DOE OSTI2026

Deimos: HALEU TRISO Heated Critical Experiment Data

Deimos was the first critical experiment using high-assay low-enriched uranium (HALEU) TRistructural ISOtropic (TRISO) fuel in over 40 years. HALEU TRISO is the desired fuel form for many of the advanced reactor designs in development; however, very little experimental data are available for this fuel type. Deimos was designed to utilize existing HALEU TRISO fuel in a large graphite moderator to obtain nuclear and reactor physics data to fill the gaps surrounding this fuel type and enrichment. In addition to cold critical data, three separate heated experiments were conducted to measure the temperature reactivity coefficient for this type of system. These measured coefficients were then compared to simulated coefficients to a first level order of fidelity. This comparison showed very good agreement for the experiment where only the inner core was heated and good agreement for the other two configurations, which included heating portions of the outer core. Less agreement when the outer core was heated is attributed to potential heating in the beryllium reflector, which has a positive temperature reactivity coefficient and was unaccounted for in the first-order models. Future heated experiments with Deimos will include temperature monitoring of the beryllium reflector to account for beryllium heating in the simulations.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Random insights into the complexity of two-dimensional tensor network calculations

Projected entangled pair states (PEPS) offer memory-efficient representations of some quantum many-body states that obey an entanglement area law and are the basis for classical simulations of ground states in two-dimensional (2d) condensed matter systems. However, rigorous results show that exactly computing observables from a 2d PEPS state is generically a computationally hard problem. Yet approximation schemes for computing properties of 2d PEPS are regularly used, and empirically seen to succeed, for a large subclass of (“not too entangled”) condensed matter ground states. Adopting the philosophy of random matrix theory, in this work, we analyze the complexity of approximately contracting a 2d random PEPS by exploiting an analytic mapping to an effective replicated statistical mechanics model that permits a controlled analysis at a large bond dimension. Through this statistical-mechanics lens, we argue that (i) although approximately sampling wave-function amplitudes of random PEPS faces a computational-complexity phase transition above a critical bond dimension, and (ii) one can generically efficiently estimate the norm and correlation functions for any finite bond dimension. Furthermore, these results are supported numerically for various bond-dimension regimes. It is an important open question whether the above results for random PEPS apply more generally also to PEPS representing physically relevant ground states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Energy transfer in reconnection and turbulence

Reconnection and turbulence are two of the most commonly observed dynamical processes in plasmas, but their relationship is still not fully understood. Using 2.5D kinetic particle-in-cell simulations of both strong turbulence and reconnection, we compare the cross-scale transfer of energy in the two systems by analyzing the generalization of the von Kármán Howarth equations for Hall magnetohydrodynamics, a formulation that subsumes the third-order law for steady energy transfer rates. Even though the large scale features are quite different, the finding is that the decomposition of the energy transfer is structurally very similar in the two cases. In the reconnection case, the time evolution of the energy transfer also exhibits a correlation with the reconnection rate. Finally, these results provide explicit evidence that reconnection dynamics fundamentally involves turbulence-like energy transfer.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

A Data-Driven Multi-Period Importance Sampling Strategy for Stochastic Economic Dispatch

Power systems with high penetrations of renewable energy (e.g., wind power) require sophisticated approaches to optimize system performance due to uncertainty in short-term system generation capacity. In this paper, we combine a data-driven analog scenario selection method with importance sampling to create a novel scenario construction approach for two-stage stochastic economic dispatch problems with a large number of wind farms on a network. The proposed method produces scenarios with realistic physics by finding high-fidelity analogs that can describe future states of the system. We show how to extend this method to multi-period operations and demonstrate the effectiveness of this technique by simulating economic dispatch operations on a synthetic test system over the course of a week.

data-driven forecasting↗
DOE OSTI2024

Degradation of temporal contrast from post-pedestal interference with a chirped pulse in an optical parametric amplifier

Pre-pedestal generation is observed in a 0.35-PW laser front end coming from a post-pedestal via instantaneous gain and pump depletion in an optical parametric amplifier during chirped-pulse amplification. Generalized simulations show how this effect arises from gain nonlinearity and applies to all optical parametric chirped-pulse–amplification systems with a post-pedestal. An experiment minimizing the effect of B -integral is used to isolate and study the newly observed conversion of a continuous post-pedestal into a continuous pre-pedestal. Matching numerical simulations confirm experimental results and additionally reveal how third-order dispersion largely controls the slope of the generated pre-pedestal.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Compiler and Runtime Approaches to Enable Large-Scale Irregular Programs. Final report, July 2013 - July 2019

While regular algorithms, characterized by operations on dense matrices and arrays, have long been the mainstay of scientific, high-performance computing, irregular algorithms, which feature unpredictable accesses to pointer-based data structures, are becoming increasingly common in high performance computing, arising in graph analysis, data mining and visualization, among other domains. Unfortunately, the defining characteristics of irregular applications, their dynamic, unpredictable, data-dependent access patterns and data layouts, make achieving high performance on large scale systems difficult. Scaling applications to peta- and exa-scale requires carefully controlling communication and data movement and placement, an inherently difficult task when access patterns and data layouts are unpredictable! Most irregular applications that attain high performance must be painstakingly hand-written and hand-tuned, with few common principles or paradigms uniting various implementations and easing future development. Despite the increasing importance of irregular applications, there is little programmer knowledge, and even less compiler ability, devoted to optimizing them. This project aims to solve these problems. By allowing programmers to write irregular applications in high level forms, with at most a few annotations highlighting key structural properties, programmers can focus on developing their algorithms and methods. The compiler and run-time system can take on the tedious task of optimizing the application for execution at large scales, and can automatically provide efficient implementations. This will provide portability and ease maintenance for existing irregular applications, but, more importantly, open up whole new domains of computational science to large-scale, high-performance simulation codes.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Transportation analysis and related design optimization of the Fermilab high-beta 650 MHz cryomodule

The Proton Improvement Plan-II (PIP-II) at Fermi National Accelerator Laboratory (FNAL) will create a new and vastly improved accelerator, which will be the source of high-energy particles for the experiments taking place at FNAL. The new linear accelerator (LINAC) contains several types of cryomodules, which are individual particle accelerators. The last cryomodule in the LINAC will be the High-Beta 650 (HB650), which will operate at 650 MHz. Each module is approximately 15 meters in length and 1.5 meters wide, weighs 13 tonnes, and shares many design features with three of the other cryomodules. The HB650 consists of two primary sections, the outer vacuum vessel and the components that reside within it, which will be cooled to cryogenic temperatures – the cold mass. Once assembly is complete at FNAL, it will be transported to one of three places: another location at FNAL, another national laboratory within the continental United States, or to a scientific partner in Europe. Any excitation the module experiences, such as going over rough roads when on a semitrailer, can create high stresses in components and cause failure if severe enough. Additionally, any delicate components with low resonant frequencies that match the excitation spectrum could achieve resonance, potentially causing a fatigue failure by repeated flexing. To ensure the successful transportation of the HB650, a transport analysis utilizing ANSYS simulation software has been performed on major subassemblies, as well as analysis of the subassemblies as a combined system. The optimization of components, design of support structures, and overall increasing of the lowest resonant frequencies have resulted in a cryomodule that will be better equipped to handle transportation and any large impact loads that come with it.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

INITIAL EXPLORATION OF A NOVEL TRANSIENT ARREST SYSTEM INVOLVING FUEL HEATING

A preliminary analysis on a novel accident response system to diminish the severity of supercritical transients was conducted. The novel accident response system, called the instant shock arrest system, involves using electricity to heat the nuclear fuel at the onset of a large accidental reactivity insertion. This system is specifically designed for reactors with metallic fuel, such that the fuel is capable of conducting electricity, and being resistively heated. A reactor dynamics model of the advanced test reactor was created using the point kinetics equations and a linear reactivity feedback model to simulate how the system would effect the maximum fuel temperatures experienced during the transient. Transients with the instant shock arrest system were compare to those without it. It was found that the instant shock arrest system initially heated the fuel more than the unaffected transient but the negative reactivity inserted from such heating was enough to lower the maximum fuel temperature experienced during the transient. After simulating six different accident scenarios with reactivity insertions ranging from 0.5 \$ to 1.3 \$, it was found that the an optimal system response could reduce peak fuel temperatures during the transient by 3.5\% to 5\%. Furthermore, discussion was given on how the optimal system response could be obtained using relatively simple numerical optimization algorithms due to the smoothness of the optimization problem.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Numerical Analysis and Flow Induced Vibration Studies in Pressurized Helium Gas Cooling Channels

Los Alamos National Laboratory (LANL) is working with NorthStar Medical Radioisotopes (NMR) on their efforts to produce Mo-99 from the irradiation of Mo-100 targets. The NMR target consists of an Inconel window that allows the electron beam to penetrate and irradiate a stack of Mo-100 discs. The irradiation process generates large amounts of heat and is cooled using pressurized helium gas flowing at 400 g/s. LANL provides both numerical analysis support and experimental support. Computational fluid dynamics (CFD) simulations for both 300 g/s and 400 g/s are performed on the NMR target to analyze the helium flow through the NMR system. The pressure drop, the mass flow rate through each of the disc and window channels and the force applied on the first disc are some of the quantities estimated using CFD. These results will be combined with Monte Carlo N-Particle (MCNP) estimates of heat flux into the system from the electron beam to perform conjugate heat transfer analysis (CHT). The experiments presented in this report focus on the effect of the flow induced vibrations from helium flowing through the coolant gaps between the discs. There is concern that the flow induced vibrations may lead to excessive mass loss of the enriched Mo-100 discs, and the goal would be to mitigate the mass loss. This work presents benchtop tests of flow through a subset of the target stack which involves high speed imaging and displacement measurements used to estimate disc vibration, as well as mass loss.

42 ENGINEERING↗
DOE OSTI2022

PATOKA: Simulating Electromagnetic Observables of Black Hole Accretion

Abstract The Event Horizon Telescope (EHT) has released analyses of reconstructed images of horizon-scale millimeter emission near the supermassive black hole at the center of the M87 galaxy. Parts of the analyses made use of a large library of synthetic black hole images and spectra, which were produced using numerical general relativistic magnetohydrodynamics fluid simulations and polarized ray tracing. In this article, we describe the PATOKA pipeline, which was used to generate the Illinois contribution to the EHT simulation library. We begin by describing the relevant accretion systems and radiative processes. We then describe the details of the three numerical codes we use, iharm , ipole , and igrmonty , paying particular attention to differences between the current generation of the codes and the originally published versions. Finally, we provide a brief overview of simulated data as produced by PATOKA and conclude with a discussion of limitations and future directions.

79 ASTRONOMY AND ASTROPHYSICS↗