SEARCH · Engineering Papers

Results for “Interface properties”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,621 records · Page 90

All sources NASA NTRS DOE OSTI

DOE OSTI2021

`SkyPy`: A package for modelling the Universe

SkyPy is an open-source Python package for simulating the astrophysical sky. It comprises a library of physical and empirical models across a range of observables and a command-line script to run end-to-end simulations. The library provides functions that sample realisations of sources and their associated properties from probability distributions. Simulation pipelines are constructed from these models using a YAML-based configuration syntax, while task scheduling and data dependencies are handled internally and the modular design allows users to interface with external software. SkyPy is developed and maintained by a diverse community of domain experts with a focus on software sustainability and interoperability. By fostering development, it provides a framework for correlated simulations of a range of cosmological probes including galaxy populations, large scale structure, the cosmic microwave background, supernovae and gravitational waves. Version 0.4 implements functions that model various properties of galaxies including luminosity functions, redshift distributions and optical photometry from spectral energy distribution templates. Future releases will provide additional modules, for example, to simulate populations of dark matter halos and model the galaxy-halo connection, making use of existing software packages from the astrophysics community where appropriate.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2021

DEM analysis of the effect of interface transition zone on dynamic splitting tensile behavior of high-strength concrete based on multi-phase model

Highlights: • Crushable aggregates with the real geometry shape are generated by using clump-cluster method. • Flat-Joint Model is adopted as the constitutive law. • The tensile strength is almost not affected by ITZ strength when its strength exceeds 0.8 times that of mortar. • A modified formula that can reflect the functional relationship between the ITZ strength and the TDIF is proposed. The tensile strength is one of the main parameters in the design of concrete structures and has an important influence on the cracking performance and durability of concrete materials. As the weak region in concrete, the strength of the interface transition zone (ITZ) directly affects the dynamic mechanical response of concrete. Meanwhile, considering that the tensile performance of concrete is far weaker than its compressive performance, the study of the strength of ITZ is of great significance to the dynamic tensile fracture characteristics and mechanical properties of concrete. In this paper, a method combining 3D scanning technology and Clump-Cluster was proposed to generate a real geometry shape model of crushable aggregate. On this basis, the 3D discrete element model (DEM) of high-strength concrete was constructed using the Flat-Joint Model (FJM). The effects of the ITZ strength on the failure mode, number of microcracks, tensile strength and strain rate effect of high-strength concrete under strain rates from 0.01/s to 100/s were studied by splitting tensile test. The simulation results indicate that the number of microcracks generated decreases with the increase of ITZ strength, and the proportion of ITZ cracks decreases obviously. When the ITZ strength exceeds the critical value of 0.8 times that of mortar, the tensile strength is almost not affected by ITZ strength. In addition, based on the numerical simulation results, a modified formula that can reflect the functional relationship between the ITZ strength and the dynamic increasing factor of the concrete tensile strength (TDIF) is proposed, and the rationality of the TDIF modified formula is verified.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Hydrogen Bonds and H 3 O + Formation at the Water Interface with Formic Acid Covered Anatase TiO 2

Carboxylic acid-modified TiO 2 surfaces in aqueous environment are of widespread interest, yet atomic-scale understanding of their structure is limited. In this work, we investigate formic acid (FA) on anatase TiO 2 (101) (A-101) in contact with water using density functional theory (DFT) and ab-initio molecular dynamics (AIMD). Isolated FA molecules adsorbed in a deprotonated bridging bidentate (BD) form on A-101 are found to remain stable at the interface with water, with the acid proton transferred to a surface oxygen to form a surface bridging hydroxyl (O br H). With increasing FA coverage, adsorbed monolayers of only BD and successively of alternating monodentate (MD) and BD species give rise to a higher concentration of surface O br H’s. Simulations of these adsorbed monolayers in water environment show that some protons are released from the surface O br H’s to water resulting in a negatively charged surface with nearby solvated H 3 O + ions. These results provide insight into the complex acid-base equilibrium between an oxide surface, adsorbates and water and can also help obtain a better understanding of the wetting properties of chemically modified TiO 2 surfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Mapping hidden space-charge distributions across crystalline metal oxide/group IV semiconductor interfaces

The electronic structures of semiconducting heterojunctions are critically dependent on composition including the presence and concentrations of dopants, both intended and unintended. Dopant profiles in the interfacial region can have major effects on band energies which in turn drive transport properties. Here, in this study, we use core-level photoelectron line shapes excited with hard x rays to extract information about electric fields resulting from internal charge transfer in epitaxial La 0.03 Sr 0.97 Zr x Ti 1–x O 3 /Ge(001) (0.1≤x≤0.7) heterostructures. Experiments were carried out for heterojunctions involving both n- and p-type Ge substrates. These heterojunctions were not amenable to electronic characterization of all regions by transport measurements because the doped substrates act as electrical shunts, precluding probing the more resistive films and masking interface conductivity. However, the core-level line shapes were found to be a rich source of information on built-in potentials that exist throughout the heterostructure, and yielded valuable insight into the impact of band bending on band alignment at the buried interfaces. The electronic effects expected for Ge with uniform n- and p-type doping are eclipsed by those of unintended oxygen dopants in the Ge near the interface. This study illustrates the power of hard x-ray photoemission spectroscopy and related modeling to determine electronic structure in material systems for which insight from traditional transport measurements is limited.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Predicting Adhesion Energies of Metal Nanoparticles to Support Surfaces, Which Determines Metal Chemical Potential versus Particle Size and Thus Catalyst Performance

Improved catalysts and electrocatalysts composed of transition metal nanoparticles dispersed on high-area supports are essential for energy and environmental technologies. The chemical potential of the metal atoms in these supported nanoparticles is an important descriptor that correlates with both their catalytic activity and deactivation rate. This descriptor (μ M ) is predictably determined by the particle size and the adhesion energy per unit area at the metal/support interface (E adh ). We show here that the adhesion energies for different metals on a given support scale linearly with a simple property of the metal: for oxides, it is proportional to the metal oxophilicity, and for the carbon support, it increases linearly with metal carbophilicity (both divided by the area per metal atom). Furthermore, these relationships allow predicting E adh for other metal/support combinations, thus allowing estimation of μ M versus particle size and thereby better structure-based predictions of catalysts’ performance, which can aid in designing improved catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Magnetic Response of Excitons and Excitonic Complexes in Defective Hexyl Ammonium Lead Iodide Self-Assembled Quantum Wells

Correlating the magnetic behavior of low-dimensional semiconductors with the chemistry used to form these excitonic materials remains crucial to the development of devices applied to quantum technologies. In this study, we apply large magnetic fields during the collection of low-temperature photoluminescence (PL) to assess the magnetic properties of excitons in hexyl ammonium lead iodide (HA 2 PbI 4 ) self-assembled quantum wells (SAQWs) formed at liquid−liquid interfaces. The effect of incident laser power and temperature was used to assign lower energy features in these samples’ PL spectra to both excitons trapped at defect sites and trions. Measured peaks shifts allow us to estimate coupling between the applied magnetic fields and the charged defect excitons. Our conclusions are supported by density functional theory calculations on supercells of the proposed defective HA 2 PbI 4 SAQW structure. Additionally, we find an anomalous magnetic response from trion states that resembles the behavior of interacting excitonic complexes in similar, quantum-confined materials at low temperatures. These results highlight the crucial role that chemical conditions can play in the magnetic response of 2D semiconductors applied in quantum technologies.

defect chemistry↗

DOE OSTI2026

Development of Machine-Learned Interatomic Potentials to Predict Structure, Transport, and Reactivity in Platinum-Based Fuel Cells

Machine-learned interatomic potentials (MLIPs) have rapidly progressed in accuracy, speed, and data efficiency in recent years. However, training robust MLIPs in multicomponent systems remains a challenge. In this work, we train an MLIP to describe hydrated Nafion ionomers and platinum catalysts, which are important components of fuel cells, by constructing a diverse training set to describe the bulk polymer and interfacial catalyst–polymer interactions well. We use our trained MLIP to study the properties of the platinum–Nafion system, including polymer structure, proton mobility in a bulk Nafion polymer and near a platinum-Nafion interface, and reactions near and far from the interface, finding excellent results for structure and reactions contained within our training set. Transport seems to be well described, with both vehicular transport and Grotthuss hopping captured, although converged calculations of diffusivities were not computed because they require calculations of tens of nanoseconds that are challenging with current state-of-the-art MLIPs. The combined insights that this model provides can be leveraged to optimize fuel cell performance, and the approach can be applied to other chemical processes and devices where structure, transport, and reactivity all contribute to the overall observed performance.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2025

Ir(hkl) Surface Electrochemistry in a Nonadsorbing Acidic Medium

The fundamental properties of electrochemical materials depend on the multiple and often complex interactions between electrode surface sites and electrolyte species at the electrochemical interface. Despite Iridium use in electrolyzer systems, much of its surface electrochemistry remains underexplored. This study investigates the surface electrochemistry of Ir(111), Ir(100), and Ir(110) surfaces in acidic media. Using cyclic voltammetry and CO charge displacement experiments, we establish the charge states and adsorbate coverages as a function of the electrode potential, revealing the presence of hydrogen and hydroxyl co-adsorption at low potentials on (111), and almost no coverage of H ad on (110) facet. In situ Shell Isolated Nanoparticle Enhanced Raman Spectroscopy experiments provide direct evidence of the formation of key adsorbate species, such as hydrogen, hydroxyl, and oxygen, but most importantly, their interactions with interfacial water, confirmed by Density Functional Theory calculations. Our findings highlight the role of co-adsorption and interspecies interactions, with microkinetic adsorption voltammetry simulations corroborating the influence of lateral interactions on adsorption dynamics, particularly for Ir(100) where the OHad formation occurs as a sharp adsorption/desorption current. Our results underscores the importance of interfacial water and hydrogen bonding networks in shaping the electrochemical behavior on Ir surfaces, refining our baseline understanding of the Ir surface electrochemistry necessary for the development of advanced Ir-based electrochemical materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Liquid-like spin dynamics in a hybrid Heisenberg-Ising antiferromagnet

Two-dimensional (2D) materials and their heterostructures enable unconventional electronic properties and functionalities not accessible in their bulk counterparts. This approach is now being extended to magnetic materials to engineer their spin structures and magnetic fields produced by them. However, spin dynamics of 2D magnetic heterostructures remain largely unexplored. Here, we demonstrate that heterointerfacing Heisenberg square-lattice antiferromagnet (AF) Sr 2 IrO 4 with its bilayer variant Ising AF Sr 3 Ir 2 O 7 in a superlattice leads to liquid-like spin dynamics in the former, characterized by slow recovery of the AF order after its transient suppression by an optical pump, and complete absence of spin waves except in an immediate vicinity of the ordering wavevector. Instead, the spin excitation spectra are dominated by isotropic continua, which in previous works have been interpreted as fractional spin excitations, or spinons, that extends to unprecedentedly low energies. Thus, our results provide a pathway to frustrated magnetism in square lattices by heterointerfacing two distinct types of AFs.

RIXS↗

DOE OSTI2024

Modeling of Sagging for 3D Printed Layers During the Curing Process

Here, a printed layer of silica-enforced poly(dimethylsiloxane)-co-(diphenylsiloxane) is modeled as a two-phase system consisting of air and polymer with an interface set up during the printing process. The structural geometry changes mostly due to the action of surface tension, while all material properties are strongly temperature dependent. Polymer flow is described using equations of the extended Herschel–Bulkley model, with parameters strongly dependent on temperature and degree of curing. Parameters of the model are determined using flow sweep measurements and separate experiments with vertical structure sagging at different temperatures. The curing process is modeled using dependencies between the curing rate, degree of curing, and temperature obtained in studies by differential scanning calorimetry. The developed model is used for simulations of printed structure deformations with different initial and boundary conditions.

36 MATERIALS SCIENCE↗

NASA NTRS1990

A phenomenological model of coating/substrate adhesion and interfacial bimetallic peeling stress in composite mirrors

Adhesion and interfacial stress between metal films and structural composite material substrates is discussed. A theoretical and conceptual basis for selecting coating materials for composite mirror substrates is described. A phenomenological model that interrelates cohesive tensile strength of thin film coatings and interfacial peeling stresses is presented. The model serves as a basis in determining gradiated materials response and compatibility of composite substrate and coating combinations. Parametric evaluation of material properties and geometrical factors such as coating thickness are used to determine the threshold stress levels for maintaining adhesion at the different interfaces.

Mcelroy, Paul M.↗

NASA NTRS1992

Creep behavior of tungsten fiber reinforced niobium metal matrix composites

Tungsten fiber reinforced niobium metal matrix composites were evaluated for use in space nuclear power conversion systems. The composite panels were fabricated using the arc-spray monotape technique at the NASA Lewis Research Center. The creep behavior of W/Nb composite material was determined at 1400 and 1500 K in vacuum over a wide range of applied loads. The time to reach 1 percent strain, the time to rupture, and the minimum creep rate were measured. The W/Nb composites exceeded the properties of monolithic niobium alloys significantly even when compared creep strength also was evaluated. Kirkendall void formation was observed at the fiber/matrix interface; the void distribution differed depending the fiber orientation relative to the stress axis. A relationship was found between the fiber orientation and the creep strength.

Grobstein, Toni L.↗

NASA NTRS1993

An investigation of the effect of surface impurities on the adsorption kinetics of hydrogen chemisorbed onto iron

The goal of this program was to develop an understanding of heterogeneous kinetic processes for those molecular species which produce gaseous hydrogen degradation of the mechanical properties of metallic structural materials. Although hydrogen degradation of metallic materials is believed to result from dissolved protonic hydrogen, the heterogeneous hydrogen interface transport processes often dominate the kinetics of degradation. The initial step in the interface transport process is the dissociative chemisorption of the molecular species at the metal surface followed by hydrogen absorption into and transport through the bulk. The interaction of hydrogen with the surfaces of alpha-2(Ti3Al) titanium aluminide, gamma(TiAl) titanium aluminide, and beryllium were studied.

Shanabarger, Mickey R.↗

NASA NTRS2007

Revisiting and Extending Interface Penalties for Multi-Domain Summation-by-Parts Operators

General interface coupling conditions are presented for multi-domain collocation methods, which satisfy the summation-by-parts (SBP) spatial discretization convention. The combined interior/interface operators are proven to be L2 stable, pointwise stable, and conservative, while maintaining the underlying accuracy of the interior SBP operator. The new interface conditions resemble (and were motivated by) those used in the discontinuous Galerkin finite element community, and maintain many of the same properties. Extensive validation studies are presented using two classes of high-order SBP operators: 1) central finite difference, and 2) Legendre spectral collocation.

Carpenter, Mark H.↗

NASA NTRS2012

Integrated Instrument Simulator Suites for Earth Science

The NASA Earth Observing System Simulators Suite (NEOS3) is a modular framework of forward simulations tools for remote sensing of Earth's Atmosphere from space. It was initiated as the Instrument Simulator Suite for Atmospheric Remote Sensing (ISSARS) under the NASA Advanced Information Systems Technology (AIST) program of the Earth Science Technology Office (ESTO) to enable science users to perform simulations based on advanced atmospheric and simple land surface models, and to rapidly integrate in a broad framework any experimental or innovative tools that they may have developed in this context. The name was changed to NEOS3 when the project was expanded to include more advanced modeling tools for the surface contributions, accounting for scattering and emission properties of layered surface (e.g., soil moisture, vegetation, snow and ice, subsurface layers). NEOS3 relies on a web-based graphic user interface, and a three-stage processing strategy to generate simulated measurements. The user has full control over a wide range of customizations both in terms of a priori assumptions and in terms of specific solvers or models used to calculate the measured signals.This presentation will demonstrate the general architecture, the configuration procedures and illustrate some sample products and the fundamental interface requirements for modules candidate for integration.

emission↗

NASA NTRS2012

Integrated Instrument Simulator Suites for Earth Science

radiative transfer↗

NASA NTRSDate not supplied

Seasonal Surface Spectral Emissivity Derived From MODIS Data

Surface emissivity is essential for many remote-sensing applications including the retrieval of surface skin temperature from satellite-based infrared measurements, the determination of cloud detection thresholds, and the estimation of the surface longwave radiation emission, an important component of the energy budget of the surface-atmosphere interface. The CERES (Clouds and the Earth’s Radiant Energy System) Project is measuring broadband shortwave and longwave radiances and deriving cloud properties from the MODIS on Terra and Aqua and from the VIIRS on NOAA-19 and NOAA-20 orbiters to produce combined global radiation and cloud property data sets. Zhou et al. (IEEE Trans. Geosci. Remote Sens., 49, 2011) used Infrared Atmospheric Sounding Interferometer (IASI) data to create a high spectral resolution surface emissivity atlas for remote sensing and modeling applications. The IASI measures spectral radiances between 3.62 and 15.5 μm. The VIIRS I4 channel width is from 3.55 to 3.93 μm, while MODIS Band 20 is from 3.66 to 3.84 m. Comparisons of top-of-atmosphere (TOA) radiance calculations with MODIS and VIIRS observations for these bands relative to bands in the mid-infrared suggest that the IASI emissivity atlas near 3.7 µm may not be suitable for CERES cloud retrievals. In this paper, the IASI emissivities for the VIIRS and MODIS bands centered near 11m are used to derive surface skin temperature from nighttime MODIS/VIIRS data. The Goddard Earth Observing System for Instrument Teams (GEOS-IT) numerical weather analyses provide temperature and water vapor profiles fused to correct the observed radiances for atmospheric absorption and emission. Global seasonal emissivity maps are then derived for the VIIRS and MODIS 3.7-m bands that are consistent with the derived skin temperatures and the observed TOA radiances. These seasonal climatology maps are validated and will be used in CERES Edition 5 and other CERES-related cloud retrieval algorithms to provide improved clear-sky radiances and derived cloud properties.

Surface Emissivity↗

NASA NTRSDate not supplied

Seasonal Surface Spectral Emissivity Derived from VIIRS Data

Surface emissivity is essential for many remote-sensing applications including the retrieval of surface skin temperature from satellite-based infrared measurements, the determination of cloud detection thresholds, and the estimation of the surface longwave radiation emission, an important component of the energy budget of the surface-atmosphere interface. The CERES (Clouds and the Earth’s Radiant Energy System) Project is measuring broadband shortwave and longwave radiances and deriving cloud properties from the MODIS on Terra and Aqua and from the VIIRS on NOAA-19 and NOAA-20 orbiters to produce combined global radiation and cloud property data sets. Zhou et al. (IEEE Trans. Geosci. Remote Sens., 49, 2011) used Infrared Atmospheric Sounding Interferometer (IASI) data to create a high spectral resolution surface emissivity atlas for remote sensing and modeling applications. The IASI measures spectral radiances between 3.62 and 15.5 µm. The VIIRS I4 channel width is from 3.55 to 3.93 µm, while MODIS Band 20 is from 3.66 to 3.84 µm. Comparisons of top-of-atmosphere (TOA) radiance calculations with MODIS and VIIRS observations for these bands suggest that the IASI emissivity atlas near 3.7 µm may not be suitable for CERES cloud retrievals. In this paper, the IASI emissivities for the VIIRS and MODIS bands centered near 11µm are used to derive surface skin temperature from nighttime MODIS/VIIRS data. The Goddard Earth Observing System for Instrument Teams (GEOS-IT) numerical weather analyses provide temperature and water vapor profiles fused to correct the observed radiances for atmospheric absorption and emission. Global seasonal emissivity maps are then derived for the VIIRS and MODIS 3.7µm bands that are consistent with the derived skin temperatures and the observed TOA radiances. These seasonal climatology maps will be validated and used in CERES Edition 5 and other CERES-related cloud retrieval algorithms to provide improved clear-sky radiances and derived cloud properties.

Surface Emissivity↗