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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Optimal Electric Grid Black Start Restoration Subject to Intentional Threats

Efficient restoration of the electric grid from significant disruptions – both natural and manmade – that lead to the grid entering a failed state is essential to maintaining resilience under a wide range of threats. Restoration follows a set of black start plans, allowing operators to select among these plans to meet the constraints imposed on the system by the disruption. Restoration objectives aim to restore power to a maximum number of customers in the shortest time. Current state-of-the-art for restoration modeling breaks the problem into multiple parts, assuming a known network state and full observability and control by grid operators. These assumptions are not guaranteed under some threats. This paper focuses on a novel integration of modeling and analysis capabilities to aid operators during restoration activities. A power flow-informed restoration framework, comprised of a restoration mixed-integer program informed by power flow models to identify restoration alternatives, interacts with a dynamic representation of the grid through a cognitive model of operator decision-making, to identify and prove an optimal restoration path. Application of this integrated approach is illustrated on exemplar systems. Validation of the restoration is performed for one of these exemplars using commercial solvers, and comparison is made between the steps and time involved in the commercial solver, and that required by the restoration optimization in and of itself, and by the operator model in acting on the restoration optimization output. Publications and proposals developed under this work, along with a path forward for additional expansion of the work, and summary of what was achieved, are also documented.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2017

Polyhedral approximation in mixed-integer convex optimization

Generalizing both mixed-integer linear optimization and convex optimization, mixed-integer convex optimization possesses broad modeling power but has seen relatively few advances in general-purpose solvers in recent years. Here, we intend to provide a broadly accessible introduction to our recent work in developing algorithms and software for this problem class. Our approach is based on constructing polyhedral outer approximations of the convex constraints, resulting in a global solution by solving a finite number of mixed-integer linear and continuous convex subproblems. The key advance we present is to strengthen the polyhedral approximations by constructing them in a higher-dimensional space. In order to automate this extended formulation we rely on the algebraic modeling technique of disciplined convex programming (DCP), and for generality and ease of implementation we use conic representations of the convex constraints. Although our framework requires a manual translation of existing models into DCP form, after performing this transformation on the MINLPLIB2 benchmark library we were able to solve a number of unsolved instances and on many other instances achieve superior performance compared with state-of-the-art solvers like Bonmin, SCIP, and Artelys Knitro.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

FY21 Status Report on the Molten Salt Thermal Properties Database (MSTDB) Development

This report describes the thermodynamic assessments for the ZrF 4 -BeF 2 , AlCl 3 -NaCl, AlCl3-KCl and the PuCl 3 -CsCl pseudo-binary subsystems. Calculation results are compared to the inputs used to optimize the adjustable model parameters. The data came from experimental studies reported in the open literature, from the MSR research community, and/or computational results generated within the NEAMS program and from collaborators. The models from the thermodynamic assessment of these salt systems are integrated into the MSTDB-TC (Molten Salt Thermal Properties Database-Thermochemical). A brief description of the companion MSTDB-TP (Molten Salt Thermal Properties Database-Thermophysical) is given along with an overview of the approach for predicting both thermodynamic and thermophysical property behavior of multicomponent systems.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2019

AEDAM: Whole Program Adaptive Error Detection and Mitigation—Year 3 Report

In Year 3, MIT was primarily responsible for the effort on Software Characterization, with the following milestones: 1. Completed design of domain-specific language for fault models 2. Completed design of program logic for verification 3. Completed evaluation of relational verification system for jacobi, steepest descent, and conjugate gradient 4. Completed development of relational verification system 5. Completed evaluation of relational verification system

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Spectroscopic and Dynamical Studies of Highly Energized Small Polyatomic Molecules (End-of-Grant Report)

The aim of this research program has been to develop models for qualitative and quantitative understanding of complex processes in small molecules, such as vibronic coupling, predissociation, photodissociation, and isomerization. Simple models capture physical insights and lead to intuitive ideas that can enlighten a broad array of problems. Numerical fits can provide predictive power, but rarely impart insights into the underlying mechanisms responsible for the observed phenomena. This DOE supported program has prioritized a quantum mechanical understanding over a perfect numerical fit of spectra. Finding few-parameter models, when those parameters have physical meaning, allows the insights gained from one problem to be easily applied to related problems in other systems. The systems that have been under investigation include atmospherically relevant sulfur-containing compounds, various unimolecular dynamical processes of electronically excited acetylene, and the rovibrational dynamics of formaldehyde and SO 2 .

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Execution Strategy Analysis (ESA) Origin Sites Readiness Model - 19073

This is a technical paper that does not take into account the contractual limitations under the Standard Contract for Disposal of Spent Nuclear Fuel and/or High-Level Radioactive Waste (Standard Contract) (10 CFR Part 961). Under the provisions of the Standard Contract, DOE does not consider spent nuclear fuel in multi-assembly canisters to be an acceptable waste form, absent a mutually agreed to contract amendment. To the extent discussions or recommendations in this paper conflict with the provisions of the Standard Contract, the Standard Contract provisions prevail. The DOE Office of Nuclear Energy (DOE-NE) Office of Spent Fuel and Waste Disposition (SFWD) Integrated Waste Management System (IWMS) program is developing an Execution Strategy Analysis (ESA) Origin Sites Readiness Model using the Goldsim{sup TM} software application to provide information on potential future approaches for removing SNF and HLW from origin sites such as commercial nuclear power plant sites. The purpose of this ESA model is to apply integrated waste management system analysis, system engineering, and decision analysis principles to inform future decisions regarding potential future nuclear waste management system architectures. The ESA Origin Sites Readiness Model is a dynamic simulation modeling capability. It is developed for use in the analysis and comparison of potential future implementation strategies associated with an integrated nuclear waste management program. The model is designed to be independent of the destination of the SNF or HLW so the results from the Origin Sites Readiness Model are equally applicable to a wide range of scenarios involving shipments to generic destinations in an integrated waste management system. The model explicitly takes significant assumptions, uncertainties, and risks into account. Currently, the ESA Origin Sites Readiness Model includes 14 shutdown sites (Maine Yankee, Yankee Rowe, Connecticut Yankee, Vermont Yankee, La Crosse, Big Rock Point, Zion, Kewaunee, Fort Calhoun, Trojan, Rancho Seco, Humboldt Bay, San Onofre, and Crystal River) and is designed to be modular so that other sites can be added in the future. The model also includes multiple transportation modes (heavy haul truck, rail, and barge), activities related to the acquisition of transportation assets such as railcars and transportation casks, and site-specific considerations of on-site and near-site transportation infrastructure. The model was developed using the ESA process with Subject Matter Experts (SME); it incorporates uncertainty and risks and provides a structured, systematic methodology for evaluating potential SNF campaign scenarios. The model also complements other system-level logistics tools being developed by SFWD. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2016

Carbon and energy fluxes in cropland ecosystems: a model-data comparison

Croplands are extremely productive ecosystems that contribute to land–atmosphere exchange of carbon, energy, and water during their short growing seasons. We evaluated and compared net ecosystem exchange (NEE), latent heat flux (LE), and sensible heat flux (H) simulated by a suite of ecosystem models at five agricultural eddy covariance flux tower sites in the central United States as part of the North American Carbon Program Site Synthesis project. Most of the models overestimated H and underestimated LE during the growing season, leading to overall higher Bowen ratios compared to the observations. Most models systematically under predicted NEE, especially at rain-fed sites. Certain crop-specific models that were developed considering the high productivity and associated physiological changes in specific crops better predicted the NEE and LE at both rain-fed and irrigated sites. Models with specific parameterization for different crops better simulated the inter-annual variability of NEE for maize-soybean rotation compared to those models with a single generic crop type. Stratification according to basic model formulation and phenological methodology did not explain significant variation in model performance across these sites and crops. The under prediction of NEE and LE and over prediction of H by most of the models suggests that models developed and parameterized for natural ecosystems cannot accurately predict the more robust physiology of highly bred and intensively managed crop ecosystems. When coupled in Earth System Models, it is likely that the excessive physiological stress simulated in many land surface component models leads to overestimation of temperature and atmospheric boundary layer depth, and underestimation of humidity and CO 2 seasonal uptake over agricultural regions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Progress in end-to-end optimization of fundamental physics experimental apparata with differentiable programming

In this article we examine recent developments in the research area concerning the creation of end-to-end models for the complete optimization of measuring instruments. The models we consider rely on differentiable programming methods and on the specification of a software pipeline including all factors impacting performance — from the data-generating processes to their reconstruction and the inference on the parameters of interest — along with the careful specification of a utility function well aligned with the end goals of the experiment. Building on previous studies originated within the MODE Collaboration, we focus specifically on applications involving instruments for particle physics experimentation, as well as industrial and medical applications that share the detection of radiation as their data-generating mechanism. This report illustrates the most recent advancements in the area, and outlines, for each of the discussed applications as well as for automatic differentiation itself, ongoing and future work.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Development of Integrated Education, Training and Research Program with Interdisciplinary Applications II

Plasma models have been formulated including realistic spatial profiles of both flow and radio frequency induced ponderomotive force. With these inclusions the picture of stability of various plasma and fluid instabilities, as expected, changed drastically with ground-breaking consequences. The inhomogeneous parallel flow and the radio frequency waves can actually shown to stabilize turbulence. This is different from the prevalent notion that both parallel flow shear and radio frequency waves are responsible for the excitation (destabilization) of plasma turbulence. This has several ground-breaking consequences:- (1) the stabilization by parallel flow clearly goes against the conventional notion of the origin of ionospheric oscillation which invokes parallel flow destabilization as the origin, (2) the stabilization by parallel flow opens us a new avenue for improved mode formation in fusion devices - which mostly rely on the perpendicular flow shear stabilization for improved mode formation but the perpendicular flow is damped in a tokamak - so the improved mode formed by the parallel flow can sustain longer and has more prospect for ignition, (3) the complete stabilization of the ITG mode (and consequent suppression of transport) not only explain many unknown phenomena in the space physics but it also raises a prospect for transport barrier formation by the RF waves but not by the RF induced flow (as most works suggest) which is never observed in a tokamak of that magnitude to create a barrier. These are indeed ground-breaking consequences.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Using ARM Observations to Evaluate Process-Interactions in MCS Simulations Across Scales (Final Progress Report)

This project, funded by DOE Atmospheric System Research (DE-SC0020050), focused on improving the representation of mesoscale convective systems (MCSs) in numerical weather and climate models by leveraging high-resolution observations from the DOE Atmospheric Radiation Measurement (ARM) program. The research aimed to evaluate model sensitivities to grid spacing, microphysics, and planetary boundary layer (PBL) schemes, with a particular emphasis on improving convection parameterization for high-resolution modeling. Findings from this work highlight several key advancements. Model validation against ARM radar wind profiler data from the Southern Great Plains (SGP) and Manaus (MAO) sites revealed systematic biases in simulated convective mass flux profiles, leading to the development of an observationally constrained evaluation framework for diagnosing and improving model performance. Sensitivity analyses demonstrated that the representation of Amazonian MCSs was highly dependent on PBL scheme selection, while mid-latitude MCSs were more strongly influenced by microphysics parameterizations. A series of high-resolution WRF simulations, ranging from 4 km to 125 m grid spacing, provided insight into the behavior of convective drafts across scales. While updraft properties converged at sub-kilometer resolutions, biases in downdraft intensity persisted even at the finest resolution tested, emphasizing the need for further refinements in model physics. Additionally, comparisons of MCS vertical structures between mid-latitude and tropical environments revealed stronger updrafts and larger mass flux in mid-latitude MCSs, providing critical insights for improving climate model representations of storm-scale dynamics. The project’s findings have already contributed to advancing numerical modeling capabilities, particularly in WRF, MPAS, ICON, and DOE’s SCREAM model, by refining how convective processes are represented in high-resolution climate simulations. Results were disseminated through peer-reviewed publications, conference presentations, and ARM/ASR Research Highlights, engaging the broader scientific community. The project also provided valuable training opportunities for two postdoctoral researchers, who played central roles in model development, analysis, and dissemination of results. Their work contributed to several publications and conference presentations, helping prepare them for careers in atmospheric modeling. By improving the simulation of MCSs, this research directly supports the development of next-generation climate models capable of more accurately representing extreme precipitation and convective processes. The insights gained will inform future improvements in convective parameterization and guide the design of high-resolution weather and climate simulations, ultimately enhancing the reliability of climate projections and weather forecasts.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

HYBRID Modeling of DETAIL Experimental Facility

Idaho National Laboratory continues to be at the forefront of advanced reactor systems and integrated energy systems research. Through the Thermal Energy Distribution System (TEDS) and Microreactor Agile Non-nuclear Test Bed (MAGNET) experiments in the Dynamic Energy Transport and Innovation Laboratory (DETAIL) within the Engineering Systems Laboratory, a mix of digital and physical testing systems can explore the operation of thermally and electrically integrated systems. Modeling of these systems has been done using the HYBRID modeling repository of the Integrated Energy Systems program. DETAIL also contains high temperature steam electrolysis (HTSE) units to produce hydrogen and generate the load imposed on MAGNET and TEDS. The dynamic modeling capabilities within the IES program describe the DETAIL components as-built and can be used to evaluate controls, process flows, and overall system conditions.

08 HYDROGEN↗
DOE OSTI2019

Quantum Mechanical Modeling of the Vibrational Spectra of Minerals with a Focus on Clays

We present an overview of how to use quantum mechanical calculations to predict vibrational frequencies of molecules and materials such as clays and silicates. Other methods of estimating vibrational frequencies are mentioned, such as classical molecular dynamics simulations; references are given for additional information on these approaches. Herein, we discuss basic vibrational theory, calculating Raman and infrared intensities, steps for creating realistic models, and applications to spectroscopy, thermodynamics, and isotopic fractionation. There are a wide variety of programs and methods that can be employed to model vibrational spectra, but this work focuses on hybrid density functional theory (DFT) approaches. Many of the principles are the same when used in other programs and DFT methods, so a novice can benefit from simple examples that illustrate key points to consider when modeling vibrational spectra. Other methods and programs are listed to give the beginner a starting point for exploring and choosing which approach will be best for a given problem. The modeler should also be aware of the numerous analytical methods available for obtaining information on vibrations of atoms in molecules and materials. In addition to traditional infrared and Raman spectroscopy, sum-frequency generation (SFG) and inelastic neutron scattering (INS) are also excellent techniques for obtaining vibrational frequency information in certain circumstances.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Bi-Level Arbitrage Potential Evaluation for Grid-Scale Energy Storage Considering Wind Power and LMP Smoothing Effect

Our paper deals with extended-term energy storage (ES) arbitrage problems to maximize the annual revenue in deregulated power systems with high penetration wind power. The conventional ES arbitrage model takes the locational marginal prices (LMP) as an input and is unable to account for the impacts of ES operations on system LMPs. This paper proposes a bi-level ES arbitrage model, where the upper level maximizes the ES arbitrage revenue and the lower level simulates the market clearing process considering wind power and ES. The bi-level model is formulated as a mathematical program with equilibrium constraints (MPEC) and then recast into a mixed-integer linear programming (MILP) using strong duality theory. Wind power fluctuations are characterized by the GARCH forecast model and the forecast error is modeled by forecast-bin based Beta distributions. Case studies are performed on a modified PJM 5-bus system and an IEEE 118-bus system with a weekly time horizon over an annual term to show the validity of the proposed bi-level model. The results from the conventional model and the bi-level model are compared under different ES power and energy ratings, and also various load and wind penetration levels.

17 WIND ENERGY↗
DOE OSTI2024

Reductive Analysis with Compiler-Guided Large Language Models for Input-Centric Code Optimizations

Input-centric program optimization aims to optimize code by considering the relations between program inputs and program behaviors. Despite its promise, a long-standing barrier for its adoption is the difficulty of automatically identifying critical features of complex inputs. This paper introduces a novel technique, reductive analysis through compiler-guided Large Language Models (LLMs), to solve the problem through a synergy between compilers and LLMs. It uses a reductive approach to overcome the scalability and other limitations of LLMs in program code analysis. The solution, for the first time, automates the identification of critical input features without heavy instrumentation or profiling, cutting the time needed for input identification by 44× (or 450× for local LLMs), reduced from 9.6 hours to 13 minutes (with remote LLMs) or 77 seconds (with local LLMs) on average, making input characterization possible to be integrated into the workflow of program compilations. Optimizations on those identified input features show similar or even better results than those identified by previous profiling-based methods, leading to optimizations that yield 92.6% accuracy in selecting the appropriate adaptive OpenMP parallelization decisions, and 20-30% performance improvement of serverless computing while reducing resource usage by 50-60%.

Input-Centric Optimization↗
DOE OSTI2017

University Research in Support of TREAT Modeling and Simulation, FY 2017

INL is currently evolving a modeling and simulation (M&S) capability that will enable im- proved core operation as well as design and analysis of TREAT experiments. This M&S capability primarily uses MAMMOTH, a reactor physics application being developed under the Multi-physics Object Oriented Simulation Environment (MOOSE) framework. MAMMOTH allows the coupling of a number of other MOOSE-based applications. This work is being supplemented by related research projects at a number of universities. INL is funding TREAT-related research at North Carolina State University, University of New Mexico, Oregon State University, and MIT under internally funded projects within the INL/Battelle National University Consortium Program. Under the DOE Nuclear Energy Advanced Modeling and Simulation program (NEAMS), other research is being performed at MIT, University of Florida, and Texas A&M University. In addition, Dr. Barry Ganapol of University of Arizona was funded for summer work at the INL. This report is a compilation of conference papers that were submitted as part of this research by the NEAMS University partners and from the visiting professor.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2023

Standards, dissemination, and best practices in systems biology

In this study, the reproducibility of scientific research is crucial to the success of the scientific method. Here, we review the current best practices when publishing mechanistic models in systems biology. We recommend, where possible, to use software engineering strategies such as testing, verification, validation, documentation, versioning, iterative development, and continuous integration. In addition, adhering to the Findable, Accessible, Interoperable, and Reusable modeling principles allows other scientists to collaborate and build off of each other’s work. Existing standards such as Systems Biology Markup Language, CellML, or Simulation Experiment Description Markup Language can greatly improve the likelihood that a published model is reproducible, especially if such models are deposited in well-established model repositories. Where models are published in executable programming languages, the source code and their data should be published as open-source in public code repositories together with any documentation and testing code. For complex models, we recommend container-based solutions where any software dependencies and the run-time context can be easily replicated.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Bim-to-fea Conversion Program

The purpose of this program is to enable interoperability between BIM-based architectural design software (i.e., Revit, ArchiCAD, AVEVA E3D) to structural analysis software (i.e., SAP2000). The program takes in BIM building model data via the IFC file format, automatically transforms the architectural coordination entities (structural beams, columns, slabs, walls) to structural analysis entities (i.e., finite element space frames and shells), automatically adjusts the connectivity of the structural analysis entities, and finally exports the structural analysis entities as a structural analysis model contained within a new IFC file. For example, a 3D building in Revit can be exported to an IFC file, run through this BIM-to-FEA program, then the exported IFC can be inputted into SAP2000.

Crowder, Nicholas [Idaho National Laboratory (INL)↗