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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 OSTI2025

Theory of fluctuating and critical quantum matter (Final technical report: DE-FG02-08ER46524)

The project developed the theory of electronic phenomena in quantum materials in which large fluctuations are present, driven by frustration, strong electronic interactions, topology, or other effects. Theoretical tools and results for specific materials were developed in parallel, allowing the results to be vetted and refined, and providing a resource for experimentalists. The results were reported in 53 publications over the period of the award. The sections below detail the most impactful scientific and technical results.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Structures of a synthetic antibody selected against and bound to the C‐terminal domain of Clostridium perfringens enterotoxin

Abstract Clostridium perfringensenterotoxin (CpE) causes cytotoxic gastrointestinal disease in mammalian epithelium by binding membrane protein receptors called claudins. Claudins direct the formation of cell/cell tight junctions through oligomerization and govern the transport of molecules between individual cells. CpE binds claudins through its C‐terminal domain (cCpE) and induces cytotoxicity through its N‐terminal domain. The non‐toxic cCpE is a useful tool to study claudins, tight junctions, and for translational applications, such as increasing the permeability of restrictive tissues like the blood–brain barrier or selective targeting of claudin overexpressing cancers. Conversely, there are no specialized molecular tools to study CpE or cCpE, or to modulate or inhibit their functions. We previously reported the development of synthetic antigen‐binding fragments (sFabs) that bind cCpE, and low‐resolution structures of them bound to claudin/cCpE complexes. Here, we determine high‐resolution structures of sFab COP‐2 bound to cCpE using X‐ray crystallography and cryogenic electron microscopy. The structures and biophysical findings provide the mechanism of COP‐2 binding to cCpE and the molecular determinants driving their interactions. These insights can advance the design of new antibody‐based tools from our COP‐2 scaffold to study or alter cCpE function and give rise to a “Trojan horse” strategy that exploits cCpE's tight junction barrier disrupting function to selectively deliver conjugated therapeutics through normally impermeable tissues.

Biochemistry & Molecular Biology↗
NASA NTRS1998

Assessment of the 60 Km Rapid Update Cycle (RUC) with Near Real-Time Aircraft Reports

NASA is developing the Center-TBACON Advisory System (CTAS), a set of Air Traffic Management (ATM) Decision Support Tools (DST) to enable controllers to increase airspace capacity and flight efficiency. A crucial component of the CTAS, or any ATM DST, is the computation of the time-of-flight of aircraft along flight path segments which requires accurate knowledge of the wind through which the aircraft are flying. CTAS currently uses wind information from the Rapid Update Cycle (RUC), a numerical prediction model run operationally by the National Weather Service (NWS) National Center for Environmental Prediction (NCEP). There exists near real-time wind observations from commercial aircraft that can be used to increase the accuracy of the RUC wind forecasts via the FAA Integrated Terminal Weather System (ITWS) Terminal Winds (TW) algorithm. This report presents a study based on the application of the ITWS TW algorithm as an improvement to the baseline RUC product. Terminal Winds generally does not support the full Center airspace; the domain of the prototype MIT/LLITWS TW system was increased to cover the Denver Center airspace to support this study. This study has three goals: 1) determine the errors in the baseline 60-kilometer resolution RUC forecast wind fields relative to the needs of en route DSTs such as CTAS; 2) determine the benefit of using the TW algorithm to refine the RUC forecast wind fields with near real-tlme Meteorological Data Collection and Reporting System (MDCRS) aircraft reports, and 3) identify factors that influence wind field errors in order to improve accuracy and estimate errors in real time. The data for this study were collected over a one-year period for the Denver Center airspace and over one miIlion verification observations were used. This study is part of a larger effort funded by NASA which includes the NOAA/FSL.

Cole, R. E.↗
DOE OSTI2017

ReEDS-Mexico: A Capacity Expansion Model of the Mexican Power System

This report documents the ReEDS-Mexico capacity expansion model, which is an extension of the ReEDS model to the Mexican power system. In recent years Mexico’s power sector has undergone considerable reform that has significant potential to impact the future electricity mix (Alpizar–Castro and Rodríguez–Monroy 2016). Day-ahead and real-time trading in Mexico’s power markets opened in early 2016. In addition to this reform, Mexico is striving to ensure that 35% of its electricity is generated from clean energy sources by 2024, 40% by 2035, and 50% by 2050 (Presidencia de la República 2016). These rapid changes in both the market and the generation mix create a need for robust tools that can help electricity sector stakeholders make informed decisions. The purpose of this report is to document the extension of the National Renewable Energy Laboratory’s (NREL’s) Regional Energy Deployment System (ReEDS) model (Eurek et al. 2016) to cover the Mexico power system. This extension, which we will refer to throughout this paper as ReEDS-Mexico, provides a model of the Mexico power sector using a system-wide, least-cost optimization framework.

14 SOLAR ENERGY↗
DOE OSTI2022

Survey of Relevant Data from the MSRP to Guide Development of MSR Chemistry Modeling Benchmarks

The Multiphysics Applications technical area of the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program is tasked with assessing, demonstrating, and applying NEAMS tools in solving multiphysics problems of nuclear reactors, such as liquid-fueled molten salt reactors (MSRs), which are the focus of this report. MSRs are actively being pursued as a potential candidate for power and heat generation by the nuclear industry. However, the inherent multiphysics nature of liquid-fueled MSRs, stemming from the strong interrelationship of neutronics, thermal fluids, and chemistry phenomena, provides unique challenges in modeling and simulation (mod/sim). Therefore, it will be important to develop mod/sim tools with varying types of multiphysics coupling that depend on the problem. The current work is focused on the initiation and development of MSR chemistry modeling benchmarks useful for validating current and potential future NEAMS tools. Development of such benchmarks include the following actions: 1) Summarize available chemistry data from the Oak Ridge National Laboratory (ORNL) MSR Program (MSRP) including operation of the Molten Salt Reactor Experiment (MSRE) and design studies for the Molten Salt Breeder Reactor (MSBR) concept; 2) Recommend simulation problems in MSR chemistry mod/sim based on (1); 3) Assess the current state of NEAMS tools that may support (2); 4) Demonstrate and validate the capabilities of the NEAMS tools in (3) while providing iterative feedback on future code development activities. The objective of this report is to initiate this effort by completing actions (1) and (2), which are discussed in Section 2. An overview of the relevant available MSRE experimental data is provided with examples of how this data may be useful in chemistry mod/sim problems, with the caveat that most of this data is over 50 years old, therefore some problem details as well as uncertainty estimates are often not provided. In Section 3, the current state of NEAMS tools is assessed for potential use in these mod/sim problems, with considerations for future code development activities, supporting action (3). Future work supporting this project under NEAMS may include a deeper dive into the specific phenomena discussed here including tasks such as the compilation of additional available data, updates in code development activities, and ultimately the demonstration and validation of these tools, supporting action (4).

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2016

Small-Scale Sensitivity Testing (SSST) Report

Impact sensitivity testing was performed using a modified Bureau of Mines (MBOM) impactor manufactured by Safety Management Services, Inc. Type-12 tooling was utilized on this machine with a 2.5kg impactor and matching intermediate mass. This particular machine is capable of a maximum drop height of 115cm with 0.1 cm increments, though 1 cm increments are typically used. Sample material was placed (35 ± 2mg) onto 1 inch squares of Norton brand 180A Garnet sandpaper. Positive results were detected visually or audibly by the operator as smoke, flash, report, charring/tearing of the sandpaper, etc. The test was conducted using the Bruceton technique to calculate the height at which there is a 50% chance of initiation (H 50 ).

42 ENGINEERING↗
DOE OSTI2021

Big Data For Operation and Maintenance Cost Reduction

The purpose of this research is to develop a first-of-a-kind framework for integrating Big Data capability into the daily activities of our current fleet of nuclear power plants. Big Data is traditionally defined as data sets with high volume, velocity, and heterogeneity, and the existing Big Data analytics capabilities are now widely popular in fields such as finance, weather, e-commerce, healthcare and sports. In the nuclear industry, while the volume and velocity of data may present computational challenges for existing analytics capabilities, data heterogeneity are seen to present the major challenge. This research project mainly focuses on incorporating the wide range of data heterogeneities in nuclear power plants into an integrated Big Data Analytics capability. The primary end-product of this project is a Big Data framework that is capable of dealing with the large volume and heterogeneity of the data found in nuclear power plants to extract timely and valuable information on equipment performance. The framework can generate system insights that are actionable relations between measurable impacts and the corresponding maintenance action plans and enable optimization of plant operation and maintenance based on the extracted information. The developed framework is capable of handling heterogeneous data including both image data and time-series sensor data. Specifically, this developed framework includes the following components. The first component is an overarching maintenance ontology which includes system insights required by maintenance optimization. The maintenance ontology interacts with other components in the developed framework. The second component handles Piping & Instrumentation Diagram (P&ID) data. It can be used to extract system components and their relations automatically from the P&IDs. This extracted information is stored in the first component, i.e., maintenance ontology, and is also used as input to the third component, i.e., a tool for generating the fault tree for the corresponding system. The generated fault tree in turn is stored in the ontology for assessing risk that is used as a criterion in maintenance policy optimization. The fourth component is a tool for inferring the parameters in the Markov degradation model for a nuclear system. It uses basic information from the ontology. The fifth component is a tool for assessing the degradation level using sensor measurement data, for example, pressure, flowrate. This tool can be used for determining corrective maintenance actions. The results obtained from components four and five are returned to the ontology. The sixth component of the framework is a tool for optimizing the maintenance policy for a nuclear system of interest. It takes certain basic information from the ontology, e.g., costs of maintenance actions and system failures, as input, and returns the optimal maintenance policy to the ontology. This tool can be used for determining predictive maintenance actions. A set of experiments have also been conducted to verify the algorithms developed in this project for nuclear system degradation monitoring. The experiments are based on four solenoid valves, similar to the ones used in nuclear power plants. The analyses based on the experimental data using two algorithms, i.e., the Randomized Window Decomposition (RWD) algorithm and the particle filtering algorithm, and the results are introduced in the report. The Big Data framework developed in this project can be used as a support tool in daily activities of plant operation and maintenance and will reduce current costs while maintaining or improving safety levels. Overall, the project will not only benefit existing reactors, however it will open new frontiers to realize the long overdue value of Big Data Analytics in the nuclear sphere.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2019

Disentangling conical intersection and coherent molecular dynamics in methyl bromide with attosecond transient absorption spectroscopy

Attosecond probing of core-level electronic transitions provides a sensitive tool for studying valence molecular dynamics with atomic, state, and charge specificity. In this report, we employ attosecond transient absorption spectroscopy to follow the valence dynamics of strong-field initiated processes in methyl bromide. By probing the 3d core-to-valence transition, we resolve the strong field excitation and ensuing fragmentation of the neutral σ* excited states of methyl bromide. The results provide a clear signature of the non-adiabatic passage of the excited state wavepacket through a conical intersection. We additionally observe competing, strong field initiated processes arising in both the ground state and ionized molecule corresponding to vibrational and spin-orbit motion, respectively. The demonstrated ability to resolve simultaneous dynamics with few-femtosecond resolution presents a clear path forward in the implementation of attosecond XUV spectroscopy as a general tool for probing competing and complex molecular phenomena with unmatched temporal resolution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Gasification Studies: Task 4 Topical Report, Utah Clean Coal Program

A key objective of the Task 4 activities has been to develop simulation tools to support development, troubleshooting and optimization of pressurized entrained-flow coal gasifiers. The overall gasifier models (Subtask 4.1) combine submodels for fluid flow (Subtask 4.2) and heat transfer (Subtask 4.3) with fundamental understanding of the chemical processes (Subtask 4.4) processes that take place as coal particles are converted to synthesis gas and slag. However, it is important to be able to compare predictions from the models against data obtained from actual operating coal gasifiers, and Subtask 4.6 aims to provide an accessible, non-proprietary system, which can be operated over a wide range of conditions to provide well-characterized data for model validation. Highlights of this work include: (1) Verification and validation activities performed with the Arches coal gasification simulation tool on experimental data from the CANMET gasifier (Subtask 4.1). (2) The simulation of multiphase reacting flows with coal particles including detailed gas-phase chemistry calculations using an extension of the one-dimensional turbulence model’s capability (Subtask 4.2). (3) The demonstration and implementation of the Reverse Monte Carlo ray tracing (RMCRT) radiation algorithm in the ARCHES code (Subtask 4.3). (4) Determination of steam and CO 2 gasification kinetics of bituminous coal chars at high temperature and elevated pressure under entrained-flow conditions (Subtask 4.4). In addition, attempts were made to gain insight into the chemical structure differences between young and mature coal soot, but both NMR and TEM characterization efforts were hampered by the highly reacted nature of the soot. (5) The development, operation, and demonstration of in-situ gas phase measurements from the University of Utah’s pilot-scale entrained-flow coal gasifier (EFG) (Subtask 4.6). This subtask aimed at acquiring predictable, consistent performance and characterizing the environment within the gasifier.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2015

CCC7 Cielo Report

ASC Level 2 Milestone FY 2013 continuation. L2 revealed memory pressures from using in situ analysis; Developed tools to determine memory usage; Reduced memory footprint by more than 50%.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

The Dynamics and Thermodynamics of Gaseous Molecule-Ions. Final report

The overall objectives of this research effort were to expand the capabilities of spectroscopic and ion chemistry tools for the structural characterization of polyatomic ions of relevance to the broad mission of the Department of Energy. Mass spectrometry currently plays an important role in virtually all of the molecular sciences by virtue of the value of the accurate measurement of mass and the structural information that can be derived from various structural probes based on, for example, ion chemistry, ion mobility, and ion spectroscopy. Mass spectrometry has long played important roles in supporting the missions of the Department of Energy and its predecessor agencies, particularly in the area of isotopic analysis of nuclides. Molecular mass spectrometry has played increasingly important roles is many aspects of the production and use of energy as the nation has diversified its energy portfolio. There is an ongoing need for the expansion of the measurement capabilities associated with molecular mass spectrometry that involves both technological developments as well as improved understanding of the chemical and physical processes that take place upon ionization and ion analysis in a mass spectrometer. Advances in mass spectrometry have impacted science broadly and further advances will be required to meet the needs of current energy and environmental research. This program has historically focused on the structural characterization of polyatomic ions, usually within the context of a tandem mass spectrometry experiment. A wide variety of physical and chemical processes can take place within a mass spectrometer and advantage can be taken of such processes to enhance the quality and quantity of information that can be derived for a given chemical system of interest. For example, ions can undergo interactions with neutral molecules/atoms, light, surfaces, electrons, or oppositely charged ions. The outcomes of all such interactions can be sensitive to the structures of the ions and are therefore candidates for probes of ion structure. This program has historically focused on the chemistry and physics associated with ion/neutral interactions at both low and high translational energies, and ion/ion reactions. The former area has involved the study of ion/molecule reactions at thermal energies and the extensive study of collisional activation under a wide variety of conditions. A major area of emphasis has been collisional activation in electrodynamic ion traps. The study of gas-phase ion/ion reactions within the context of tandem mass spectrometry was initiated in this program and has grown to be a major research area in this group. Most of the focus in ion/ion chemistry has been on proton transfer and electron transfer reactions and some of the work in the previous budget period was directed, in particular, to fundamental aspects of electron transfer. Recently, the discovery of selective covalent ion/ion reactions has opened up new vistas for research that will expand significantly the capabilities of tandem mass spectrometry for the structural characterization of polyatomic ions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

SAM Plug-in Development (Phase I Final Report)

The DOE Office of Nuclear Energy (NE) has created an extensive set of advanced modeling and simulation tools for nuclear engineering analysis. The advanced capabilities of these newer analysis codes require more in-depth training, skills, and knowledge in order to effectively utilize them for the design, analysis, and licensing of advanced nuclear systems and experiments. A high learning curve for inexperienced users may deter organizations from incorporating these tools into their internal processes. This project involved development of a plug-in to the Symbolic Nuclear Analysis Package (SNAP) for the System Analysis Module (SAM) tool. SAM is an advanced system analysis tool for reactor transient analyses being developed at Argonne National Laboratory under the U.S. DOE Office of Nuclear Energy’s Nuclear Energy Advanced Modeling and Simulation (NEAMS) program. SAM utilizes an object-oriented application framework (MOOSE), and its underlying meshing and finite-element library (libMesh) and linear and non-linear solvers (PETSc), to leverage modern advanced software environments and numerical methods. SNAP provides a highly flexible framework for creating, modifying and documenting input for engineering analysis codes such as SAM as well as extensive functionality for submitting, monitoring, and interacting with the codes through an intuitive graphical user interface (GUI). The common user interface provided by SNAP minimizes the learning curve for engineers starting with a new analysis code and provides an intuitive framework for transitioning between different analysis codes. SNAP provides a powerful but intuitive interface to facilitate access to advanced modeling and simulation tools for inexperienced users. Unlike many “form based” GUI’s, SNAP maps each engineering code’s component input to an internal database which manages all component input parameters along with component interconnections. This level of abstraction permits SNAP to support several advanced capabilities such as renodalization, model validation and consistency checks, embedded documentation, model notebook generation, data ownership and reviewer tracking, and variable assignment for inputs to name a few. SNAP includes a built-in Python interpreter and is interfaced to several commercial and open source packages including CPython, MATLAB/OCTAVE, Microsoft Office, Open Office, and SANDIA’s DAKOTA package which provides Uncertainty Quantification analysis through the SNAP plug-ins. Phase I of this project involved development a fully functional basic SAM plug-in to SNAP. This plug-in provides the ability to import existing models, graphically construct, edit and submit models using SNAP’s extensive functionality.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2022

Validation of energetic particle transport models for time-dependent integrated simulations of burning plasmas (Final ST Report)

The major goal of this project is to deliver a suite of validated energetic particle (EP) modeling tools for time-dependent integrated tokamak simulations (with the code TRANSP) that can be used for modeling plasma discharges featuring a substantial EP content, such as burning plasmas. During FY20, issues were resolved with an energetic particle transport model called TGLF-EP, with improvements made to the TGLF-EP workflow, generation of input files, and interpretation of runs on the NERSC supercomputing cluster. The recipient also gave input on simulations with the code TRANSP to reproduce the reference JET discharge, and assessed the accuracy and uncertainties of the simulated B field, current evolution, thermal plasma profiles, stored energy, etc. Input was also given on interpretation of fast-ion instability calculations and recommendations for modifications to JET afterglow discharge for the upcoming DT campaign.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

A Probability-based Model for Cost-effective Integration of Renewables into the Electricity Grid (Final Technical Report)

Funded by the U.S. Department of Energy during 2017-2019, the resource adequacy evaluation and production costing tool, called MATPLAN (MATlab and probability-based PLANning), was developed. MATPLAN can take into account the variable nature of renewable energy sources (both solar PV and wind farms), rather than considering deterministic data as in the current practice. It combines both probabilistic and optimization techniques to allow the determination of optimal system expansion policy and perform effective load carrying capacity (ELCC) analysis of a system with high renewable penetration. This is in contrast to the current practice that treats these variable sources as negative loads. This tool expects to benefit system planners by enabling them to consider renewable energy sources as options for their expansion plans. System operators can use MATPLAN to calculate the capacity credit for each solar/wind farm using probabilistic forecasts, thus enabling quantification of the operating reserve requirements to cope with uncertainty and variability of solar/wind output committed in the market.

14 SOLAR ENERGY↗
DOE OSTI2021

A hierarchical evaluation framework for assessing climate simulations relevant to the energy-water-land nexus (Final Report)

The overarching goal was to construct a hierarchy of new and well-tested metrics and analysis tools that support both fundamental and use-inspired research. Motivating this goal was a convergence of needs from climate scientists and stakeholders alike for a systematic, robust framework of model evaluation and diagnosis to provide scientific insights, inform model development, support best practices for the use of climate model outputs, and facilitate communication of climate information in the evolving landscapes of multi-model, multi-resolution, and large ensemble simulations that generate terabytes of data for any single climate run. Steps toward attaining these goals benefited from expertise and established capability of the project team, which included leadership of the North American Regional Climate Change Assessment Program (NARCCAP) and the Coordinated Regional Downscaling Experiment (CORDEX), development of hierarchical model evaluation approaches, and successful research in the analysis and diagnosis of climate model skill, as well as the understanding and modeling of regional climate processes in North America. As part of the overarching goal, the project worked to disseminate a suite of methodologies, algorithms, and software components that the wider community can employ to advance climate science and applications. With rigorous demonstration, the evaluation framework and the mix of standard and high risk / high reward approaches helped form the basis for future development of a computationally enabled user-friendly system for community use.

17 WIND ENERGY↗
DOE OSTI2024

Peregrine Software Development: Report on the Code Conversion From Python to C++

This work package seeks to convert the Peregrine software tool from its original Python implementation to a production version based on the C++ language. Peregrine is a powerful research platform with a multitude of advanced data analytics and data visualization functionalities. Developed by scientists to explore multimodal and multidimensional data related to the production of components using powder bed additive manufacturing processes, the tool implements state-of-the-art algorithms to assist machine users in making build or part quality determinations. Given that Peregrine is data-intensive, the goal of this conversion is to enhance the tool’s flexibility and interactivity and reduce the number of code dependencies to facilitate its deployment as part of the ongoing technology transfer campaign. This brief document provides an overview of Peregrine’s functionalities and capabilities, along with a detailed description of the core functionalities that have been implemented to date in the new C++ version. This document serves as a development update at the end of the first year of the ongoing conversion and will be regularly updated as progress continues.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

FY23 Year End Report of Delivery Environments Predictive Capabilities Use in Analysis of SRP Programs

As was established in a previous milestone report for FY20, W-13 continues to be tasked with analyses that require knowledge of in-flight environments and require an in-house capability to generate such environments. To this end, FY21 work included obtaining and benchmarking the use of such tools for an in-house capability. With these tools available for analysis tasks, ongoing work has been to continue the development of analysis capabilities and understanding while specifically using the tools for Responsive Development Experiment (ReDX) flights in the Stockpile Responsiveness Program (SRP). In FY23, design and analysis of ReDX flight 3A continued while targeting an FY24 launch date. This report shows that a variety of vehicle characterization and flight analysis tools were used in W-13, under the Delivery Environments Program. This work was performed in order to aid in vehicle design by predicting flight stability, trajectory, and induced environments while adapting to a series of changing internal payload configurations that resulted in significant changes to mass properties and associated flight stability.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗