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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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Grey Zone Test Range Social Model
The Grey Zone Test Range (GZTR) social model operates as a piece of the overall GZTR modeling effort. It works in conjunction with supply models for resources, an electric grid model for power availability, and a traffic model for road congestion, as well as a general controller framework that allows external system effects. The social model functions as an aggregate model where the entire population of the city is divided into groups based on the Transportation Analysis Zones (TAZs), a common geospatial boundary present in all GZTR models. These groups will act as a singular community; each time step the state of the system around them will be assessed and then community will come up with a general plan of action that they will attempt to follow for the day. Additionally, they will track values for their general emotional state and memory about negative impacts in the near past.
A Functional Statistical Modeling Approach to Using Plutonium Particle Features from Scanning Electron Microscope Images.
Abstract not provided.
Expressive Surrogate Models via Functional Tensor Networks
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Modeling spatio-temporal processes in climate models via functional tensor networks
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Functional-type modeling approach and data-driven parameterization of methane emissions in wetlands (Final Technical Science Report)
Our goals are to improve understanding and quantitative representation of the multiple processes that affect methane emissions at a high (patch level, vertically detailed) spatial resolution, and translate this understanding to improved modeling capability of coastal wetland fluxes using the E3SM Land Model (ELM v1) wetland CH4 biogeochemistry module. We propose an experimental approach to identify and parameterize uncertainties in ELM. Understanding of methane emissions can be improved along three conceptual axes: (i) horizontal (ecohydrological patch resolution), (ii) vertical (through the depth of the soil column), and (iii) process level (e.g., resolving microbial pathways, vegetation specific transport pathways). Along each of the three axes, we will characterize, quantify, and model, the key ecological, hydrological, and meteorological controls of methane (CH4) flux heterogeneity in four model coastal wetlands.
Density functional theory modeling of the interaction of methoxy-nonafluorobutane with the δ-Pu(111) and α-Pu(020) surfaces [Slides]
Abstract not provided.
A Modified Model Dielectric Function for Analyzing Optical Spectra of InGaN Nanofilms on Sapphire Substrates
Due to a lower InN bandgap energy Eg~0.7 eV, InxGa1−xN/Sapphire epifilms are considered valuable in the development of low-dimensional heterostructure-based photonic devices. Adjusting the composition x and thickness d in epitaxially grown films has offered many possibilities of light emission across a wide spectral range, from ultraviolet through visible into near-infrared regions. Optical properties have played important roles in making semiconductor materials useful in electro-optic applications. Despite the efforts to grow InxGa1−xN/Sapphire samples, no x- and d-dependent optical studies exist for ultrathin films. Many researchers have used computationally intensive methods to study the electronic band structures Ejk→, and subsequently derive optical properties. By including inter-band transitions at critical points from Ejk→, we have developed a semiempirical approach to comprehend the optical characteristics of InN, GaN and InxGa1−xN. Refractive indices of InxGa1−xN and sapphire substrate are meticulously integrated into a transfer matrix method to simulate d- and x-dependent reflectivity RE and transmission TE spectra of nanostructured InxGa1−xN/Sapphire epifilms. Analyses of RE and TE have offered accurate x-dependent shifts of energy gaps for InxGa1−xN (x = 0.5, 0.7) in excellent agreement with the experimental data.
Density Functional Theory Modeling of the Cation Impurity Diffusivity and Solubility in La1-xSrxMnO3 (LSM) for Solid Oxide Fuel Cells
Presented by NETL at TMS 2019, 3/19
Density Functional Theory Modeling of Cation Diffusion in Bulk Lanthanum Manganite and Tetragonal Zirconia for Solid Oxide Fuel Cell Applications
Presented by NETL at 233rd ECS Meeting, 5/18
Density Functional Theory Modeling of Cation Diffusion in Bulk La1-xSrxMnO3(x=0.0-0.25) for SOFC Cathodes
Presented by NETL at Materials Science & Technology 2017, 10/17
Density Functional Theory Modeling of the Cation Diffusion in Bulk Zirconia and La1-xSrxMnO3 (x=0.0-0.25) for Solid Oxide Fuel Cells
Presented by NETL at Materials Science & Technology 2018, 10/14
Density Functional Theory Modeling of Battery Interfaces at Equilibrium and at Overpotentials.
Abstract not provided.
Density Functional Theory Modeling on the Positive Effect of H2O in Hydrogen Oxidation Reaction on Perovskite Oxide Anodes for Solid-Oxide Fuel Cells
Presented by LRST at the MS&T2020, 11/4
Functional Data Modeling for Engineering Solutions
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Defect Thermodynamics and Transport Properties of Proton Conducting Oxide BaZr1-xYxO3-δ (x≤0.1) Evaluated Based on Density Functional Theory Modeling
47th International Conference and Expo on Advanced Ceramics and Composites (ICACC 2023), Daytona Beach, FL, January 22-27, 2023
Defect Thermodynamics and Transport Properties of Proton Conducting Oxide BaZr1-xYxO3-δ (x≤0.1) Evaluated Based on Density Functional Theory Modeling
23rd Annual Solid Oxide Fuel Cell (SOFC) Project Review Meeting, Pittsburgh, PA, October 25-27, 2022
Application of systems engineering techniques to component design - Capturing functionality and linking part 'critical to quality' features to requirements
A systems engineering approach - focusing upon functionality - has predominantly been applied in industry to the design of complex systems with many functional interactions, inputs and outputs, eg the design of a decay heat removal system. This paper presents how systems engineering techniques can be applied to component design, i.e. treating the component as a system in its own right, and using functionality as the 'bridge' between the customer requirements and accepted performance. A pressure relief valve is used as an example to present the techniques of: Functional Modelling to establish the functional requirements and Functional Failure Modes and Effects Analysis to establish any emergent functionality to reduce the risk of adverse behaviour. A key aspect of component design is capturing the design intent and establishing the 'Critical to Quality 'features that can critically affect quality and performance. This paper details 'Quality Function Deployment' being applied to a component to capture such features and to establish a clear link to the overarching performance requirements. This approach is particularly useful in ensuring continuity of design understanding throughout the component life cycle, assessing the effects of any proposed changes to the design and the effects of changes in system or customer requirements, or for using the design in a different application. (authors)