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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 1,207 records · Page 67

A Neural Optimizer With Decision-Focused Learning for Optimal Energy Storage Operation

Here, this article introduces a neural optimizer-based framework for optimizing battery energy storage system (BESS) control for grid services, including demand charge and energy cost reduction. By leveraging decision-focused learning (DFL), the proposed framework ensures seamless integration and adaptation, significantly enhancing control performance. A patch time-series transformer is employed for peak load forecasting, incorporating aleatoric uncertainty quantification to account for forecasting uncertainties within the decision-making process. The framework utilizes a solver-in-the-loop approach to generate optimal BESS actions, which are then used to train the neural optimizer-based agent. By co-optimizing both BESS operational modes and output power within the NN, the system achieves improved performance and robustness. After initial training, the forecasting and control models are jointly fine-tuned to account for forecasting errors, further improving decision precision and efficiency through DFL. Case studies are performed to validate the performance of the framework using multiple real-world datasets, demonstrating superior performance in monthly peak load forecasting compared to state-of-the-art models. In addition, the results are compared against existing decision-making approaches. The results demonstrate a reduction in monthly peak forecasting error by approximately 15% across various performance measures and achieve an optimization gap for BESS operation that is about three times smaller compared to existing methods.

Kim, Hyeonjin [Pacific Northwest National Laborato↗

Magmatic water content controls the pre-eruptive depth of arc magmas

We report that vanguard efforts in forecasting volcanic eruptions are turning to physics-based models, which require quantitative estimates of magma conditions during pre-eruptive storage. Below active arc volcanoes, observed magma storage depths vary widely (~0 to 20 kilometers) and are commonly assumed to represent levels of neutral buoyancy. Here we show that geophysically observed magma depths (6 ± 3 kilometers) are greater than depths of neutral buoyancy, ruling out this commonly assumed control. Observed depths are instead consistent with predicted depths of water degassing. Intrinsically wetter magmas degas water and crystallize deeper than dry magmas, resulting in viscosity increases that lead to deeper stalling of ascending magma. The water–depth relationship provides a critical constraint for forecasting models by connecting depth of eruption initiation to its volatile fuel.

58 GEOSCIENCES↗

Mechanisms of B Meson Suppression in Ultrarelativistic Heavy Ion Collisions

Different mechanisms of B meson suppression in lead ion collisions at an energy of the Large Hadron Collider √(s{sub NN}) = 5.02 TeV have been comparatively analyzed. It has been shown that the experimentally observed weak momentum dependence of the B meson suppression factor can be reproduced by the HYDJET++ model including the nuclear shadowing of initial parton distributions and radiative and collisional energy losses of heavy quarks in hot matter. A significant difference in the effects of the initial and final states on light and heavy hadron suppression has been revealed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Effects of reformed fuel on dual-fuel combustion particulate morphology

Advancements in catalytic reforming have demonstrated the ability to generate syngas (a mixture of CO and hydrogen) from a single hydrocarbon stream. This syngas mixture can then be used to replace diesel fuel and enable dual-fuel combustion strategies. The role of port-fuel injected syngas, composed of equal parts hydrogen and carbon monoxide by volume, was explored experimentally for soot reduction benefits under diesel pilot ignition and reactivity controlled compression ignition strategies. Particle size distribution measurements were made with a scanning mobility particle sizer and condensation particle counter for different levels of syngas substitution. To explain the experimental findings, computational fluid dynamics simulations utilizing a detailed stochastic soot model were used to validate and initialize additional simulations that isolate mixing and chemistry effects. Based on these simulations, the influence of adding syngas on soot particle size and quantity is discussed.

42 ENGINEERING↗

Efficient general method for numerically modeling laser pulse propagation, overlap, and lifetime effects in amplifiers

An efficient numerical time-dependent general method is developed to address incoherent pulse overlap and lifetime effects in laser amplifiers. The alternating propagation-population laser energetics method (APPLE) has been validated against a semi-discrete coupled rate equation numerical method (SDRE) and analytic formalisms in bounding cases. APPLE is based on decoupled rates applied to a time-dependent framework where both space-time-dependent populations and pulse energetics are consistently updated in each time step. A significant advantage of APPLE lies in its conceptual simplicity, ease of implementation, and relatively small computational cost. SDRE tracks the populations through coupled rates and uses the method of lines to discretize the hyperbolic partial differential transport equations allowing for use of ordinary differential equation solvers. With reasonably sized mesh, we report both energetic and power pulse shape relative differences on the order of one percent between the models over a large range of initial conditions.

47 OTHER INSTRUMENTATION↗

Dataset for scientific paper "Simulated plant‑mediated oxygen input has strong impacts on fine‑scale porewater biogeochemistry and weak impacts on integrated methane fluxes in coastal wetlands", a modeling study based on field observation at the tidal salt marshes of the Parker River Estuary, Massachusetts, United States

This dataset is the raw and processed data for the paper "Simulated plant ‑ mediated oxygen input has strong impacts on fine ‑ scale porewater biogeochemistry and weak impacts on integrated methane fluxes in coastal wetlands". This study investigated how plant-mediated oxygen input affects subsurface biogeochemical reactions of organic carbon degradation and the resulting methane emissions of coastal wetlands by model simulation. We used the subsurface geochemical simulator PFLOTRAN for the modeling, which produced the simulated changes in porewater chemical substances and methane emissions over 10 days under different scenarios of plant-mediated oxygen input.Specifically, this dataset contains: 1) the input files for PFLOTRAN of all simulation runs conducted in this study. Those files are with an extension of ".in", containing information of the biogeochemical reaction network (stoichiometry, reaction rate, Monod constants, etc), fluid flow rate and oxygen concentration in the fluid which together simulated the plant-mediated oxygen input, the configuration of artificial reactions that simulated the methane fluxes, etc. The PFLOTRAN input files are text files, which can be opened by NotePad, but running these input files will require proper installation of PFLOTRAN (instruction: https://documentation.pflotran.org/user_guide/how_to/installation/installation.html). 2) the raw and processed model output from PFLOTRAN of all simulation runs, and 3) the python scripts used to process the raw model output, including random allocation of root cells, converting raw data into organized formats, calculating the methane fluxes based on the model output, data visualization, etc. The raw and processed model output from PFLOTRAN are in .spydata format, which can be viewed with Python. and 3) the python scripts for data processing and analysis are programming scripts, which can be opened with Python.This modeling work, in particular the model parameterization of root density and initial conditions of porewater concentrations of biogeochemical substances, was based on field measurements at the salt marsh of the Upper Parker River Estuary, Massachusetts, United States.

54 ENVIRONMENTAL SCIENCES↗

Validation of Pin Span Superposition to Reconstruct Gridded Bundle Flows

This milestone shows a demonstration of the surface map model to map the surface temperature for single-phase computational fluid dynamics simulation data from STAR-CCM+ to the subchannel code CTF using a two-step process that captures global and local rod surface temperature behavior based on simulation boundary conditions and position. This model can be used to improve results from CTF by transforming surface temperatures obtained from CTF to model data that resembles data from STAR-CCM+. A summary of the current two-step model process and results of the initial investigations with a single subchannel and a 5 x 5 set of fuel rods are shown and discussed within, with suggestions for further improvements.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Mapping the Concentration Distribution of Contaminant Plumes to the Computational Grid of the Plateau to River Model (Ver. 8.3)

This environmental calculation file (ECF) outlines the process conducted for defining the initial condition groundwater plumes for select contaminants of interest (COIs) to the Plateau River model version 8.3 (P2Rv8.3) domain (CP-57037, Model Package Report: Plateau to River Groundwater Model Version 8.3). Various data sources were combined into a single set of files defining plume conditions at time 1/1/2018. The resulting files are intended for use as inputs for transport modeling to support forecasts of the Central Plateau contaminant plume fate and transport.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

First-principles Modeling and Design of Solid-State Interfaces for the Protection and Use of Lithium Metal Anodes

Li-ion batteries are one of the most advanced energy storage technologies in use today. Li-ion batteries are used in a multitude of applications ranging from consumer electronics, medical devices, sensors and grid storage. However, improving the capacity and energy density delivered by current Li-ion technology requires advanced materials research into novel chemical systems. In this project we have focused particularly in the use of solid-state electrolytes with lithium metal electrodes. Research into all solid-state batteries (ASSB) with Li metal electrodes has significantly expanded in recent years, however most studies reported experimental findings, which left substantial room for theoretical and modeling work as a tool to understand and determine design principles allowing reliable and safe use of ASSBs with Li metal. Among the remaining obstacles preventing reliable use of ASSBs with a Li metal electrode, the stability of the interface between the solid electrolyte and Li metal, and the propagation/dendrite formation of Li metal and resulting mechanical degradation of the electrolyte are key phenomenon that are yet to be fully understood. In the current project we have addressed these two coupled phenomena using first principles calculations and mesoscale continuum modeling. We have obtained chemical and electrochemical stability windows for several solid electrolyte materials. Additionally, from mathematical and numerical modeling of Li protrusion and dendrite initiation during plating and stripping we have determined design criteria in terms of chemical, electrochemical, and mechanical properties and operating conditions for which stable deposition can occur. We also considered the effects of mixed electronic-ionic conduction in solid electrolytes, which has more recently been suggested as another important mechanism involved in ASSB failure. Throughout our work we have successfully addressed important questions necessary for the use of ASSB’s. We have determined guiding principles for materials properties and operating conditions necessary to operate ASSB’s. And have proposed novel solid electrolyte materials with predicted chemical stability an ionic conductivity. Although this represents significant progress in our understanding, open questions remain in order to fully develop reliable and safely operate ASSBs with Li metal. Future work, building on this project will require further experimental, theoretical and simulation efforts to address remaining questions.

25 ENERGY STORAGE↗

Predicting Future Disease Burden in a Rapidly Changing Climate

The interplay of a rapidly changing climate and infectious disease occurrence is emerging as a critical topic, requiring investigation of possible direct, as well as indirect, connections between disease processes and climate-related variation and phenomena. First, we introduce and overview three infectious disease exemplars (dengue, influenza, valley fever) representing different transmission classes (insect-vectored, human-to-human, environmentally-transmitted) to illuminate the complex and significant interplay between climate disease processes, as well as to motivate discussion of how Sandia can transform the field, and change our understanding of climate-driven infectious disease spread. We also review state-of-the-art epidemiological and climate modeling approaches, together with data analytics and machine learning methods, potentially relevant to climate and infectious disease studies. We synthesize the modeling and disease exemplars information, suggesting initial avenues for research and development (R&D) in this area, and propose potential sponsors for this work. Whether directly or indirectly, it is certain that a rapidly changing climate will alter global disease burden. The trajectory of climate change is an important control on this burden, from local, to regional and global scales. The efforts proposed herein respond to the National Research Councils call for the creation of a multidisciplinary institute that would address critical aspects of these interlocking, cascading crises.

54 ENVIRONMENTAL SCIENCES↗

Building an AI-enhanced modeling framework to address multiscale predictability challenges

Focal Area(s): Build an AI-enhanced modeling framework that integrates the three focus areas in the solicitation. Science Challenge: The 4M-2N complexities (Multiscale, Multiphysics, Multibody, Multidimension, Non-linearity, and Non-Gaussianality) of atmospheric aerosol-cloud-precipitation-turbulence-radiation system poses physical and computational challenges to further advance predictive models; We plan to address the challenges by developing an AI-enhanced modeling framework that facilitates automated calibration and improvement of subgrid parameterizations, enhance data assimilation of measurements to improve initial and boundary conditions used to drive the physical model, and optimally blends data-driven and physics-based forecasting models.

54 ENVIRONMENTAL SCIENCES↗

An initial framework for the rapid qualification of long-term creep rupture strength via microstructural modeling

This report describes the development and testing of a new method for extrapolating short-term creep rupture test data to predict long-term rupture strength. The goal of this work is to reduce the time required to qualify new materials for nuclear service by reducing the lead time required for dedicated, long-term material testing to establish key long-term material properties. The new approach described here uses a physics-based model to predict the long-term creep rupture strength of 316H stainless steel using only short-term test data. The key idea is to use Bayesian inference to find the statistical distribution of the model parameters that best explain the short-term rupture data. Because the model is physics-based these parameters are all microstructural quantities that can be measured through detailed material characterization experiments. The Bayesian prior distributions provide a means for incorporating this characterization data into the final model to improve the accuracy of the long-term model predictions. However, where such data is not available the process still produces an accurate model based on an uniformed prior. Our hypothesis is that this approach more accurately extrapolates the short-term test data when compared to current, empirical methods. The report proves this hypothesis using actual long-term rupture data available for 316H, including tests with rupture times greater than 200,000 hours. The general approach developed here could be applied to other materials and other time-dependent material properties. Applying this new technique to develop long-term qualified material properties, potentially in conjunction with other accelerated qualification approaches like staggered qualification test programs, could greatly reduce the time required to qualify new materials for nuclear service.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

BISON Simulation Development for ALD Coated Particles (Progress Report, FY21)

Argonne has on ongoing effort to perform atomic layer deposition coatings on micron-scale fuel particles. Initial results showed cracking of the coating layer above a specific coating thickness, which motived the development of a BISON model for the coated particle system to help explain the behavior. This report describes the initial development of the BISON model, the materials models used, and the conditions used in the simulation. A 2D model has been developed, with sensitivity studies performed on several key parameters. Based on the 2D model results, and 3D model was also developed, with results from all calculations described. First principles calculations were also performed on the fuel/coating interface to help describe the observed behavior. Potential future activities are also described.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Foam Recession Deficiency Study (Memo)

This memo serves as an initial deficiency study of current foam modeling approaches, to determine where model changes and/or improvements can be made to capture the phenomena of receding foam. We are looking for feedback on our approach and suggestions from interested internal customers.

42 ENGINEERING↗

Estimation of High-Altitude Electromagnetic Pulse Signal Leakage into Power Generation Facilities: Simulations and Measurements

The coupling of early-time high-altitude electromagnetic pulse signals into a power generation facility was investigated. This study encompasses both electromagnetic simulation and on-site experimental efforts that are relevant to shielding effectiveness estimation with a passive technique. As an initial step in understanding the attenuation models involved, simulations were carried out as a function of frequency, building properties, and signal incidence angle. Testing was then performed at the US Department of Energy’s Oak Ridge National Laboratory campus to identify the equipment needed for signal collection and to fine-tune the experimental procedure. Finally, as an application of the models and methods presented, measurements were conducted at a power generation plant to derive the field transfer functions and coupled high-altitude electromagnetic pulse waveforms for various locations within the facility.

42 ENGINEERING↗

Validation of Exploding Wire Tests Using Alegra-NG

Exploding wire tests are used to characterize materials undergoing high voltage loading and to validate computational models in a simple configuration. In this report, the materials emphasized are gold, aluminum, copper and nickel wires. Model validation is presented using the nominal model (no uncertainty) in the form of heat maps (per material) that show model bias across scalar quantities and initial voltage. Mesh convergence and uncertainty quantification is also presented.

36 MATERIALS SCIENCE↗

Searching for Short-Lived Particles Using the FASER Neutrino Detector

Short-lived particles such as $\tau$ leptons and charm hadrons produced from high-energy neutrino interactions can provide key insights into the Standard Model and beyond. In this study, initial results of the performance of dedicated search tools developed for FASERν are presented. For charged charm searches, all daughter tracks are identified for ~3/4 of the events. Advanced yet reliable machine learning tools are used for D0 detection. For $\tau$ searches, a signal / background ratio of 3.8 is achieved. These results are a major step towards discovering the first charm hadrons and $\tau$ leptons produced from collider neutrinos.

Thor, Simon [CERN] (ORCID:000000029183526X)↗