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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
NASA NTRS1978

Numerical analyses for treating diffusion in single-, two- and three-phase binary alloy systems

Numerical solutions were applicable for planar, cylindrical, or spherical geometries with any diffusion-zone size and any continuous variation of the diffusion coefficient with concentration. Special techniques were included in the analyses to account for differences in molal volumes, initiation and growth of an intermediate phase, disappearance of a phase, and the presence of an initial composition profile in the specimen. A major improvement in solution accuracy was achieved in the two phase analysis by employing a mass conservation criterion to establish the location of the interface rather than the conventional interface-flux-balance criterion. In the three phase analysis, computation time was minimized without sacrificing solution accuracy by treating the three phase problem as a two phase problem when the thickness of the intermediate phase was less than a preset small value. Three computer codes were developed to perform these analyses.

Tenney, D. R.↗
NASA NTRS1972

An analysis of the relaxation of laminar boundary layer on a flat plate after passage of an interface with application to expansion-tube flows

The relaxation of the accelerating-gas boundary layer to the test-gas boundary layer over a flat plate in an expansion tube is analyzed. Several combinations of test gas and acceleration gas are considered. The problem is treated in two conically similar limits: (1) when the time lag between the arrival of the shock and the interface at the leading edge of the plate is very large, and (2) when this lag is negligible. The time-dependent laminar-boundary-layer equations of a binary mixture of perfect gases are taken as the flow-governing equations. This coupled set of differential equations, written in terms of the Lam-Crocco variables, has been solved by a line-relaxation finite-difference techniques. The results presented include the Stanton number and the local skin-friction coefficient as functions of shock Mach number and the nondimensional distance-time variable. The results indicate that more than 95 percent of the test-gas boundary layer exists over a length, measured from the leading edge of the plate, equal to about three-tenths of the distance traversed by the interface in the free stream.

Gupta, R. N.↗
NASA NTRS1991

A PC-based bus monitor program for use with the transport systems research vehicle RS-232 communication interfaces

Experiment critical use of RS-232 data busses in the Transport Systems Research Vehicle (TSRV) operated by the Advanced Transport Operating Systems Program Office at the NASA Langley Research Center has recently increased. Each application utilizes a number of nonidentical computer and peripheral configurations and requires task specific software development. To aid these development tasks, an IBM PC-based RS-232 bus monitoring system was produced. It can simultaneously monitor two communication ports of a PC or clone, including the nonstandard bus expansion of the TSRV Grid laptop computers. Display occurs in a separate window for each port's input with binary display being selectable. A number of other features including binary log files, screen capture to files, and a full range of communication parameters are provided.

Easley, Wesley C.↗
NASA NTRS1987

Convection and segregation in directional solidification of dilute and non-dilute binary alloys - Effects of ampoule and furnace design

A Petrov-Galerkin/finite-element method is used to analyze the effect of furnace configuration and ampoule design on the temperature field, the convection in the melt, the shape of the melt-solid interface, and the segregation of solute in the crystal, in the directional solidification of several dilute and nondilute binary semiconductor alloys. The vertical Bridgman-Stockbarger system leads to a two-cell flow structure, and the constant gradient furnace has only a single cell near the interface. Radial temperature gradients interact with the solute field to cause the previously predicted sideways diffusive instability, and addition of a solute that is less dense than the bulk melt and that is incorporated upon solidification decreases the intensity of the flow near the interface by increasing the melt density there. The present results have application to understanding of the effects on solute segregation of microgavity solidification and of applied magnetic fields.

Adornato, Peter M.↗
DOE OSTI2023

Interface property–functionality interplay suppresses bimolecular recombination facilitating above 18% efficiency organic solar cells embracing simplistic fabrication

Efficient exciton-to-charge generation from the introduction of non-fullerene acceptors (NFAs) has been an important breakthrough in organic solar cell (OSC) developments. However, low device fill factors (FFs) following significant free charge carrier recombination loss continue to undermine their marketplace potential. Previous studies have successfully uncovered the importance of donor and acceptor domains in promoting charge transport. However, the functionality of donor/acceptor (D/A) interfaces relevant to free charge recombination remains unclear despite such interfaces being present throughout the material. In this work, the disorder-induced uphill bulk-to-D/A interface transport energy landscape is unveiled to enhance the polaron recombination resistance thereby also mitigating the triplet state formation from back charge transfer. In simple words, increasing the interface disorder while keeping the purer domains highly ordered will impart greater bulk-to-interface differential energy which then serves as a recombination energy barrier. Herein, these are made possible by varying the NFA outer side chains from linear alkyls to bulkier 2D phenylalkyls which influence the donor–acceptor interaction and define the interfacial disorder. Meanwhile, the extent of interface disorder without tradeoff in geminate losses is dependent on electrostatics and nanomorphology driving efficient exciton dissociation. By understanding these interplays, remarkable FFs over 80% and power conversion efficiencies (PCEs) above 18% are revealed to remain accessible even with simple binary component device fabrication without additional components/treatments thereby maintaining the scalability. Consequently, the principles uncovered here will serve as the foundation to reach the optimum potential of binary and simple systems, a prerequisite to ultimately realize the most cost-effective OSC design strategies for practical applications.

14 SOLAR ENERGY↗
DOE OSTI2022

Mass transport in a highly immiscible alloy on extended shear deformation

Forced mixing to a single phase or supersaturated solid solution (SSS) and its prerequisite microstructure evolution in immiscible systems has been a focus of research for both fundamental science and a variety of applications. Controlling the formation of SSS by shear deformation assisted processing could enable a material design beyond conventional equilibrium microstructure in immiscible systems. Here, a highly immiscible (mixing enthalpy of ~ 20 kJ·mol -1 ) Cu-50 at. % Cr binary alloy was employed to investigate the microstructure evolution and localized tendencies of SSS during severe shear deformation. The present results demonstrate distinctive microstructure refinement process in each phase and how they lead to localized SSS as a function of shear strain. Preferential dynamic recrystallization occurs in the softer Cu phase due to strain localization, leading to substantial grain refinement. The refinement of Cr phase in the top-most layer, however, is enabled by the progressive evolution of grain lamination, splitting, and fragmentation as a function of shear strain. The eventual SSS is found to be strongly dependent on the local environments that affect the dislocation activity, including the level of microstructure refinement, the interfacial orientation relationship, hardness difference, and supposed stability of oxidation. Ab initio simulations comfirm that it is more favorable to oxidize Cr than Cu at incoherent Cu/Cr interfaces which then limits the mass transport on an incoherent boundary. Our results shed light on the underpinning mechanism for non-equilibrium mass transport in immiscible systems upon severe deformation that can be applicable to a variety of processing techniques aimed at producing immiscible alloys with superior mechanical properties.

36 MATERIALS SCIENCE↗
DOE OSTI2022

First Principles Determination of the Potential-of-Zero-Charge in an Alumina-Coated Aluminum/Water Interface Model for Corrosion Applications

The surfaces of most metals immersed in aqueous electrolytes have a several-nanometer-thick oxide/hydroxide surface layer. This gives rise to the existence of both metal|oxide and oxide|liquid electrotlyte interfaces, and makes it challenging to correlate atomic length-scale structures with electrochemical properties such the potential-of-zero-charge (PZC). The PZC has been shown to be correlated the onset potential for pitting corrosion. Here, we conduct large-scale Density Functional Theory and ab initio molecular dynamics to calculate the PZC of a Al(111)| γ -Al 2 O 3 (110)| water double-interface model within the context of aluminum corrosion. By partitioning the multiple interfaces involved into binary components with additive contributions to the overall work function and voltage, we predict the PZC to be -1.53 V vs SHE for this model. Furthermore, we calculate the orbital energy levels of defects like oxygen vacancies in the oxide, which are critical parameters in theories associated with pitting corrosion. We predict that the Fermi level at the PZC lies above the impurity defect levels of the oxygen vacancies, which are therefore uncharged at the PZC. From the PZC estimate, we predict the voltage needed to create oxygen vacancies with net positive charges within a flatband approximation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

hPIC2: A hardware-accelerated, hybrid particle-in-cell code for dynamic plasma-material interactions

The exascale era of high performance computing promises to bring the field of computational plasma physics ever closer to the goal of accurate multiscale modeling. Such computers will rely on hardware acceleration to offload work to dedicated components, notably general-purpose graphics processing units (GPUs). However, devices from different manufacturers require software to be written with different parallel programming models, greatly increasing the code maintenance burden of applications designed to perform on more than one such device. hPIC2 is a hybrid plasma simulation code developed with the Kokkos performance portability framework to target the architectures that will drive exascale computing for the foreseeable future. As a hybrid simulation code, hPIC2 investigates the simultaneous use of various plasma models on the same domain, at the same time. hPIC2 also optionally couples to RustBCA, which accurately models ion-material interactions using the binary collision approximation (BCA) method. In conclusion, hPIC2 therefore achieves scalable performance on a variety of computing architectures when simulating complex and diverse plasmas, particularly near plasma-material interfaces.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

FY22 Progress Report: SRNL Analysis of ICCWR LCM and WAMS Data for Corrosion and Cracking

Algorithms for machine learning and data analysis for the 3013 Surveillance Program are being developed in an ongoing collaborative effort by the Savannah River National Laboratory (SRNL) and the University of South Carolina (USC). To detect the presence of corrosion and cracking, data is collected from large binary files generated by a Laser Confocal Microscope (LCM) or Wide Area 3D Measurement System (WAMS). Software is being developed to use the physical attributes in the data files (e.g., height, color, and grayscale values; all as functions of a location in a plane projection) to detect the presence of surface corrosion and cracking. A user-friendly Matlab Graphical User Interface (GUI) that reads data from either LCM or WAMS files was developed to integrate input data with software developed for processing and evaluation. The GUI can selectively download binary data, interrogate data attributes, label data for training ML algorithms, flag significant features, execute Machine Learning (ML) algorithms, output parameters from trained ML algorithms, report ML model accuracy with respect to labeled data, and generate graphical representations for various analyses. Surface defects can be called out by setting user-specified thresholds, feature based analysis or machine learning algorithms. Enhancements to data labeling capability have been developed to address this essential precursor to application of ML routines. Efficient labeling is particularly important in view of the very large volume of data required to train ML algorithms.

3013 Corrosion↗
DOE OSTI2024

Role of Solvent in the Oriented Growth of Conductive Ni‐CAT‐1 Metal‐Organic Framework at Solid–Liquid Interfaces

Abstract A controlled growth of two‐dimensional (2D) π‐conjugated metal‐organic frameworks (MOFs) on solid substrates can open exciting opportunities for the application of 2D MOFs as optoelectronic devices. Some factors like solvent composition and type of substrates are known to influence the properties of solution‐processed 2D MOF crystals; however, a mechanistic understanding of how interactions between solvent, substrate, and precursors affect heterogeneous nucleation has been limited. Here, it is reported that the structure of Ni‐catecholate (Ni‐CAT‐1) MOFs at a solid–liquid interface is controlled by solvent–substrate and solvent–MOF precursor interactions. Specifically, the structure of the MOF film can be controlled by varying the affinity of the solvent to the substrate. As a fraction of N , N ‐dimethylformamide (DMF) in a binary solvent mixture of water and DMF increases, the arrangement of Ni‐CAT‐1 crystals varies from vertically aligned nanorods to the graphite substrate to less ordered nanorods with the lower initial nucleation number density of Ni‐CAT‐1 crystals on the surface.

2D materials↗
NASA NTRS2009

Global Land Data Assimilation System (GLDAS) Products, Services and Application from NASA Hydrology Data and Information Services Center (HDISC)

The Global Land Data Assimilation System (GLDAS) is generating a series of land surface state (e.g., soil moisture and surface temperature) and flux (e.g., evaporation and sensible heat flux) products simulated by four land surface models (CLM, Mosaic, Noah and VIC). These products are now accessible at the Hydrology Data and Information Services Center (HDISC), a component of the NASA Goddard Earth Sciences Data and Information Services Center (GES DISC). Current data holdings include a set of 1.0 degree resolution data products from the four models, covering 1979 to the present; and a 0.25 degree data product from the Noah model, covering 2000 to the present. The products are in Gridded Binary (GRIB) format and can be accessed through a number of interfaces. Users can search the products through keywords and perform on-the-fly spatial and parameter subsetting and format conversion of selected data. More advanced visualization, access and analysis capabilities will be available in the future. The long term GLDAS data are used to develop climatology of water cycle components and to explore the teleconnections of droughts and pluvial.

Fang, Hongliang↗
NASA NTRS1984

Analysis and calculation of macrosegregation in a casting ingot, exhibits C and E

A computer model which describes the solidification of a binary metal alloy in an insulated rectangular mold with a temperature gradient is presented. A numerical technique, applicable to a broad class of moving boundary problems, was implemented therein. The solidification model described is used to calculate the macrosegregation within the solidified casting by coupling the equations for liquid flow in the solid/liquid or mushy zone with the energy equation for heat flow throughout the ingot and thermal convection in the bulk liquid portion. The rate of development of the solid can be automatically calculated by the model. Numerical analysis of such solidification parameters as enthalpy and boundary layer flow is displayed. On-line user interface and software documentation are presented.

Poirier, D. R.↗
DOE OSTI2025

Effect of grafting density on the two-dimensional assembly of nanoparticles

Employing grazing-incidence small-angle X-ray scattering (GISAXS) and X-ray reflectivity (XRR), we demonstrate that films composed of polyethylene glycol (PEG)-grafted silver nanoparticles (AgNPs) and gold nanoparticles (AuNPs), as well as their binary mixtures, form highly stable hexagonal structures at the vapor–liquid interface. These nanoparticles exhibit remarkable stability under varying environmental conditions, including changes in pH, mixing concentration, and PEG chain length. Short-chain PEG grafting produces dense, well-ordered films, while longer chains produce more complex, less dense quasi-bilayer structures. AuNPs exhibit higher grafting densities than AgNPs, leading to more ordered in-plane arrangements. In binary mixtures, AuNPs dominate the population at the surface, while AgNPs integrate into the system, expanding the lattice without forming a distinct binary superstructure. In conclusion, these results offer valuable insights into the structural behavior of PEG-grafted nanoparticles and provide a foundation for optimizing binary nanoparticle assemblies for advanced nanotechnology applications.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Electron mobility enhancement by electric field engineering of AlN/GaN/AlN quantum-well HEMTs on single-crystal AlN substrates

To enhance the electron mobility in quantum-well high-electron-mobility transistors (QW HEMTs), we investigate the transport properties in AlN/GaN/AlN heterostructures on Al-polar single-crystal AlN substrates. Theoretical modeling combined with experiment shows that interface roughness scattering due to high electric field in the quantum well limits mobility. Increasing the width of the quantum well to its relaxed form reduces the internal electric field and scattering, resulting in a binary QW HEMT with a high two-dimensional electron gas (2DEG) density of 3.68×1013 cm–2, a mobility of 823 cm2/Vs, and a record-low room temperature (RT) sheet resistance of 206 Ω/□. Further reduction of the quantum well electric field yields a 2DEG density of 2.53×1013 cm–2 and RT mobility > 1000 cm2/V s. These findings will enable future developments in high-voltage and high-power microwave applications on the ultrawide bandgap AlN substrate platform.

Physics↗
DOE OSTI2022

AIMSim : An accessible cheminformatics platform for similarity operations on chemicals datasets

The recent advances in deep learning, generative modeling, and statistical learning have ushered in a renewed interest in traditional cheminformatics tools and methods. Quantifying molecular similarity is essential in molecular generative modeling, exploratory molecular synthesis campaigns, and drug-discovery applications to assess how new molecules differ from existing ones. Further, most tools target advanced users and lack general implementations accessible to the larger community. In this work, we introduce Artificial Intelligence Molecular Similarity (AIMSim), an accessible cheminformatics platform for performing similarity operations on collections of molecules called molecular datasets. AIMSim provides a unified platform to perform similarity-based tasks on molecular datasets, such as diversity quantification, outlier and novelty analysis, clustering, dimensionality reduction, and inter-molecular comparisons. AIMSim implements all major binary similarity metrics and molecular fingerprints and is provided as a Python package that includes support for command-line use as well as a Graphical User Interface for code-free utilization with fully interactive plots.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2009

Configuring the HYSPLIT Model for National Weather Service Forecast Office and Spaceflight Meteorology Group Applications

For expedience in delivering dispersion guidance in the diversity of operational situations, National Weather Service Melbourne (MLB) and Spaceflight Meteorology Group (SMG) are becoming increasingly reliant on the PC-based version of the HYSPLIT model run through a graphical user interface (GUI). While the GUI offers unique advantages when compared to traditional methods, it is difficult for forecasters to run and manage in an operational environment. To alleviate the difficulty in providing scheduled real-time trajectory and concentration guidance, the Applied Meteorology Unit (AMU) configured a Linux version of the Hybrid Single-Particle Lagrangian Integrated Trajectory (HYSPLIT) (HYSPLIT) model that ingests the National Centers for Environmental Prediction (NCEP) guidance, such as the North American Mesoscale (NAM) and the Rapid Update Cycle (RUC) models. The AMU configured the HYSPLIT system to automatically download the NCEP model products, convert the meteorological grids into HYSPLIT binary format, run the model from several pre-selected latitude/longitude sites, and post-process the data to create output graphics. In addition, the AMU configured several software programs to convert local Weather Research and Forecast (WRF) model output into HYSPLIT format.

Dreher, Joseph G.↗
DOE OSTI2023

CEGANN: CRYSTAL EDGE GRAPH ATTENTION NEURAL NETWORK

SF-22-156 Machine learning (ML) models and applications in materials design and discovery typically involve the use of feature representations or descriptors followed by a learning algorithm that maps them to user desired properties of interest. Most popular mathematical formulation-based descriptors are not unique across atomic environments and suffer from transferability issues across different application domains and/or material classes. The CEGANN code provides a unified interface to facilitate material characterization across materials across multiple scales (from atomic to mesoscale) and diverse classes of materials ranging from metals oxides, non-metals, and even hierarchical materials such as zeolites and semi ordered materials such as mesophases. CEGANN implements a Graph Attention Network (GAT) type convolution architecture. The details of network architecture can be found in the paper https://doi.org/10.48550/arXiv.2207.10168. The software comes with pretrained examples and dataset for the classification of the following representative systems: (1) Structure-level representation such as space group (2) Structural dimensionality (e.g., bulk, 2D, clusters etc.) (3) Grain boundary identification (4) Nucleation and growth of a zeolite polymorph (5) Characterization of binary mesophases and their phase transitions (6) Growth of ice. The code is written in python programming language.

CHAN, HENRYT↗
DOE OSTI2023

Fundamental study of gas species transport in the oxygen electrode of solid oxide fuel and electrolysis cells

A fundamental analysis of multicomponent gas transport models was performed in application to the oxygen electrodes of solid oxide cells. It is common practice to neglect the effect of pressure gradients within oxygen electrodes, even though a net molar flux at the electrolyte surface implies that a pressure gradient must exist. The influence of both Darcy velocity and Knudsen flux are considered in the context of ordinary (Fickian) diffusion, the dusty gas model, and the binary friction model. Comparisons between the models and different sets of assumptions are made via parametric studies on operating load, oxygen partial pressure, microstructural properties, and electrode thickness. Results show that the pressure gradient will have a significant impact on the oxygen concentration distribution and therefore the concentration overpotential. In electrolysis mode, pressure increases up to 1 atm are predicted, indicating that pressure at the electrode/electrolyte interface could contribute to electrode delamination. Additionally, it is found that Darcy's law is insufficient for calculating the pressure distribution without accounting for the flux due to Knudsen diffusion. Additionally, it is found that for the range of properties typical of oxygen electrodes, there is a negligibly small difference between the dusty gas model and binary friction model from a practical standpoint.

08 HYDROGEN↗