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 541 records · Page 30

All sources NASA NTRS DOE OSTI

NASA NTRS1986

Water permeation and electrical properties of pottants, backings, and pottant/backing composites

It is reported that the interface between plastic film back covers and ethylene vinyl acetates (EVA) or polyvinyl butyral (PVB) in photovoltaic modules can influence water permeation, and electrial properties of the composites such as leakage current and dielectric constant. The interface can either be one of two dissimilar materials in physical contact with no intermixing, or the interface can constitute a thin zone which is an interphase of the two materials having a gradient composition from one material to the other. The former condition is described as a discrete interface. A discrete interface model was developed to predict water permeation, dielectric strength, and leakage current for EVA, ethylene methyl acrylate (EMA), and PVB coupled to Tedlar and mylar films. Experimental data was compared with predicted data.

Orehotsky, J.↗

DOE OSTI2020

Orbital Hybridization and Magnetic Coupling at Cuprate–Manganite Interfaces Driven by Manganite Doping

Fundamental understanding of interface mechanisms that generate unexpected physical properties in the cuprate/manganite heterostructures is essential for possible applications as spintronic devices. In this study, CaCuO 2 /La 1–x Sr x MnO 3 (CCO/LSMO) superlattices are investigated, where the infinite-layer cuprate CCO does not have apical oxygen for Cu in the Ca-plane so that the Mn–O–Cu superexchange coupling can be only present at the MnO 2 –(La,Sr)O–CuO 2 interface. Two different doping states for the manganites are studied, namely x = 0.1 and x = 0.3, corresponding to the ferromagnetic insulating and ferromagnetic metallic states, respectively, in the manganite phase diagram. Linear and circular dichroism in X-ray absorption by synchrotron radiation at Cu and Mn L-edges clearly demonstrate that in the absence of apical oxygen in the cuprate block, the magnetic coupling between the LSMO and CCO is weakly ferromagnetic when LSMO is metallic, while it is antiferromagnetic when LSMO is insulating, along with an increased Cu 3d(3z 2 –r 2 ) and Mn 3d(3z 2 –r 2 ) orbital occupation. It is proposed that the Mn 3d valence band upward shift driven by the enhancement of Mn 3+ content in the underdoped sample enhances the orbital hybridization. The stronger hybridization at the interface MnO 2 –(La,Sr)O–CuO 2 gives rise to the antiferromagnetic coupling between cuprate and underdoped manganite.

36 MATERIALS SCIENCE↗

NASA NTRS2015

Study of Stable Cathodes and Electrolytes for High Specific Density Lithium-Air Battery

Future NASA missions require high specific energy battery technologies, greater than 400 Wh/kg. Current NASA missions are using "state-of-the-art" (SOA) Li-ion batteries (LIB), which consist of a metal oxide cathode, a graphite anode and an organic electrolyte. NASA Glenn Research Center is currently studying the physical and electrochemical properties of the anode-electrolyte interface for ionic liquid based Li-air batteries. The voltage-time profiles for Pyr13FSI and Pyr14TFSI ionic liquids electrolytes studies on symmetric cells show low over-potentials and no dendritic lithium morphology. Cyclic voltammetry measurements indicate that these ionic liquids have a wide electrochemical window. As a continuation of this work, sp2 carbon cathode and these low flammability electrolytes were paired and the physical and electrochemical properties were studied in a Li-air battery system under an oxygen environment.

cathodes↗

DOE OSTI2021

Water treatment based on atomically engineered materials: Atomic layer deposition and beyond

Global water stress and challenges for producing sufficient supplies of fit-for-purpose water are amplifying. Atomically engineered interfaces are emerging as a powerful tool in the fabrication of advanced water treatment materials. Atomic layer deposition (ALD) and recently developed related methods, such as sequential infiltration synthesis (SIS), offer a tremendously diverse library of chemistries for interface functionalization. Thickness, stoichiometry, and physicochemical properties can be manipulated with precision. We review their fundamental physical chemistry and processing factors. ALD/SIS engineering strategies, including direct deposition, growth with intermediate layers, and secondary treatment are presented with realization of efficient water treatment. We lay out a pathway to establishing an ALD/SIS-based universal functionalization platform for water treatment, including sensitization strategies, in situ regulation, secondary reactions, and simulation/machine learning. Furthermore, we also provide a perspective on ALD/SIS-based interface engineering via synergy with other widely used interface engineering techniques to develop facile, versatile, and energy-efficient strategies for tackling increasingly complex water challenges.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Machine-learning-assisted deciphering of microstructural effects on ionic transport in composite materials: A case study of Li 7 La 3 Zr 2 O 12 -LiCoO 2

The effective diffusivity of ionic species in multiphase materials is critical for the design and function of composite materials for electrochemical energy storage. In practice, effective diffusivity depends sensitively not only on the intrinsic diffusivities of constituting materials but also on their topological arrangement; nevertheless, these coupled contributions are oversimplified in most analytical models. Here, we combine atomistically informed mesoscale modeling and machine learning (ML) analysis to unravel how such features affect effective diffusivity in two-phase composites. Using the Li 7 La 3 Zr 2 O 12 -LiCoO 2 composite solid-state battery cathode as a model system, we compute effective diffusivity for 600 distinct dense polycrystalline microstructures with different topological configurations of grains, grain boundaries, and heterointerfaces. We verify that in addition to atomic-scale variabilities, microstructural feature diversity can significantly impact effective transport properties. Across the ensemble of test microstructures, this often results in bimodal distributions of effective diffusivity that encompass two qualitatively distinct operating mechanisms, which we identify via flux analysis. An ML approach reveals that the most critical determining factors for effective diffusivity are the connectivity of bulk phases and their heterointerfaces. The role of ionic mobility at the heterointerfaces is also discussed. These insights highlight the combined importance of microstructure and interface engineering in tuning the transport properties of ionic species in composite materials. In conclusion, our framework can also be extended for understanding generic microstructure-property relationships in other complex multiphase materials.

25 ENERGY STORAGE↗

DOE OSTI2023

Laser additive manufacturing for infrastructure repair: A case study of a deteriorated steel bridge beam

As our transportation infrastructure ages, its deterioration is becoming a growing concern. Rapid and effective methods for repair can reduce the need for time-and cost-intensive replacement of structures such as roadway bridges. In this work, laser-based additive manufacturing (AM) was developed for the re-pair of damaged beams in steel bridges. A corroded structural beam of low-carbon A36 steel was selected for this case study and 316L stainless steel was used for repair due to its excellent mechanical properties and corrosion resistance. Simulated repair experiments were performed on specimens extracted from the beam, and prepared with various groove shapes (Rectangular, Trapezoidal, and U-shaped). More in-depth parametric and microstructural studies were carried out with a series of U-shaped specimens repaired with the linear laser input energy varied from 19.5 to 30.0 J mm -1 . The tensile properties of the repaired specimens and interface structures were also investigated in detail. It was found that the repaired specimens had a slightly higher tensile strength despite a reduction in tensile elongation compared to the A36 steel base metal. The influence of interfacial microstructure and heterogeneity on the mechanical proper-ties of the repaired specimens was discussed. Furthermore, our work suggests the promising potential to employ AM for structural repair and provides fundamental insights into processing-structure-property relationships in laser AM-repaired materials.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Effect of Delta and Omicron Mutations on the RBD-SD1 Domain of the Spike Protein in SARS-CoV-2 and the Omicron Mutations on RBD-ACE2 Interface Complex

The receptor-binding domain (RBD) is the essential part in the Spike-protein (S-protein) of SARS-CoV-2 virus that directly binds to the human ACE2 receptor, making it a key target for many vaccines and therapies. Therefore, any mutations at this domain could affect the efficacy of these treatments as well as the viral-cell entry mechanism. We introduce ab initio DFT-based computational study that mainly focuses on two parts: (1) Mutations effects of both Delta and Omicron variants in the RBD-SD1 domain. (2) Impact of Omicron RBD mutations on the structure and properties of the RBD-ACE2 interface system. The in-depth analysis is based on the novel concept of amino acid-amino acid bond pair units (AABPU) that reveal the differences between the Delta and/or Omicron mutations and its corresponding wild-type strain in terms of the role played by non-local amino acid interactions, their 3D shapes and sizes, as well as contribution to hydrogen bonding and partial charge distributions. Our results also show that the interaction of Omicron RBD with ACE2 significantly increased its bonding between amino acids at the interface providing information on the implications of penetration of S-protein into ACE2, and thus offering a possible explanation for its high infectivity. Our findings enable us to present, in more conspicuous atomic level detail, the effect of specific mutations that may help in predicting and/or mitigating the next variant of concern.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1998

Constitutive Modeling of the Mechanical Properties of Optical Fibers

Micromechanical modeling of the composite mechanical properties of optical fibers was conducted. Good agreement was obtained between the values of Young's modulus obtained by micromechanics modeling and those determined experimentally for a single mode optical fiber where the wave guide and the jacket are physically coupled. The modeling was also attempted on a polarization-maintaining optical fiber (PANDA) where the wave guide and the jacket are physically decoupled, and found not to applicable since the modeling required perfect bonding at the interface. The modeling utilized constituent physical properties such as the Young's modulus, Poisson's ratio, and shear modulus to establish bounds on the macroscopic behavior of the fiber.

Moeti, L.↗

DOE OSTI2025

Spatially resolved charge-transfer kinetics at the quantum dot–microbe interface using fluorescence lifetime imaging microscopy

Integrating the optoelectronic properties of quantum dots (QDs) with biological enzymatic systems to form microbe-semiconductor biohybrids offers promising prospects for both solar-to-chemical conversion and light-modulated biochemical processes. Developing these nano–bio hybrid systems necessitates a deep understanding of charge-transfer dynamics at the nano–bio interface. Photoexcited carrier transfer from QDs to microbes is driven by complex interactions, with emerging insights into the relevant thermodynamic and kinetic factors. The heterogeneities of both microbes and QD ensembles pose significant challenges in mechanistic understanding, which is critical for designing advanced nano–bio hybrids. We used fluorescence lifetime imaging microscopy to analyze charge transfer between a CdSe QD film andShewanella oneidensismicrobes. We correlated the spatiotemporal fluorescence data with an analytical model. Our analysis revealed two distinct distributions of QD de-excitation pathways. The characteristics of these distributions: 1) a faster transfer rate ( k ¯ E T 1 = 1.5 10 9 s - 1 ), with a lower acceptor number ( N ¯ a 1 = 0.03 ) and 2) a slower transfer rate ( k ¯ E T 2 = 4.1 10 8 s - 1 ) with a higher acceptor number ( N ¯ a 2 = 0.18 ). We assign these distributions to the indirect and direct electron transfer mechanisms, respectively. Our findings demonstrate how spectroscopic imaging can uncover fundamental electron transfer mechanisms at complex interfaces, offering valuable design principles for future nano–bio hybrids.

Science & Technology - Other Topics↗

NASA NTRS1993

A numerical treatment of geodynamic viscous flow problems involving the advection of material interfaces

Effective numerical treatment of multicomponent viscous flow problems involving the advection of sharp interfaces between materials of differing physical properties requires correction techniques to prevent spurious diffusion and dispersion. We develop a particular algorithm, based on modern shock-capture techniques, employing a two-step nonlinear method. The first step involves the global application of a high-order upwind scheme to a hyperbolic advection equation used to model the distribution of distinct material components in a flow field. The second step is corrective and involves the application of a global filter designed to remove dispersion errors that result from the advection of discontinuities (e.g., material interfaces) by high-order, minimally dissipative schemes. The filter introduces no additional diffusion error. Nonuniform viscosity across a material interface is allowed for by the implementation of a compositionally weighted-inverse interface viscosity scheme. The combined method approaches the optimal accuracy of modern shock-capture techniques with a minimal increase in computational time and memory. A key advantage of this method is its simplicity to incorporate into preexisting codes be they finite difference, element, or volume of two or three dimensions.

Lenardic, A.↗

NASA NTRS1977

Heterojunctions in photovoltaic devices

Heterojunctions have interesting optical properties which make them attractive for solar cells. Several types of heterostructure solar cells have been investigated: heteroface, abrupt heterojunction, and graded-gap heterojunction solar cells. The primary advantage of heterostructure cells is the enhanced short-wavelength response although there is potential for low-cost cells with polycrystalline material. The improvement in solar-cell performance for heterojunctions depends upon the selection of semiconductors with useful energy gaps that are closely matched in lattice-spacing and thermal-expansion coefficients. The importance of the heterojunction interface and its dependence on material properties is discussed. Various fabrication methods are discussed and their application to the different types of heterostructures. Recent performance data for material systems representative of each type of heterostructure cell are discussed and considered in terms of maximum expected performance.

Feucht, D. L.↗

DOE OSTI2023

Latest developments in the MOOSE fluid properties module

The fluid properties module in MOOSE serves a variety of fluid simulation applications based on MOOSE, including the MOOSE Navier Stokes module~\cite{moose_ns}, Pronghorn~\cite{pgh}, SAM~\cite{sam}, the MOOSE thermal hydraulics module, RELAP-7~\cite{relap7} and subchannel~\cite{subchannel}. It is used for coarse mesh multi-dimensional thermal-hydraulics~\cite{pgh}, 1D systems analysis~\cite{sam,relap7} in nuclear reactor analysis, and porous flow simulations~\cite{porous} for underground gas storage and water seepage. The use of consistent fluid properties across fluid flow applications facilitates coupled simulations~\cite{anl_sam_pgh}. The module offers a consistent set of interfaces to implement to create a new fluid property. There are numerous fluid properties of interest in the entirety of all fields of fluid flow simulations, and this is exacerbated by the use of different variable sets depending on the compressibility of the fluid. For single-phase fluids, the following variable sets may be used to compute fluid properties: (pressure, temperature) and (specific volume, specific internal energy). Some properties may also be computed using the (pressure, density) or the (specific volume, specific enthalpy) variable sets. In order to reduce the challenge of adding a new fluid property, properties may be implemented partially.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS2004

Stress Distribution During Deformation of Polycrystalline Aluminum by Molecular-Dynamics and Finite-Element Modeling

In this paper, a multiscale modelling strategy is used to study the effect of grain-boundary sliding on stress localization in a polycrystalline microstructure with an uneven distribution of grain size. The development of the molecular dynamics (MD) analysis used to interrogate idealized grain microstructures with various types of grain boundaries and the multiscale modelling strategies for modelling large systems of grains is discussed. Both molecular-dynamics and finite-element (FE) simulations for idealized polycrystalline models of identical geometry are presented with the purpose of demonstrating the effectiveness of the adapted finite-element method using cohesive zone models to reproduce grain-boundary sliding and its effect on the stress distribution in a polycrystalline metal. The yield properties of the grain-boundary interface, used in the FE simulations, are extracted from a MD simulation on a bicrystal. The models allow for the study of the load transfer between adjacent grains of very different size through grain-boundary sliding during deformation. A large-scale FE simulation of 100 grains of a typical microstructure is then presented to reveal that the stress distribution due to grain-boundary sliding during uniform tensile strain can lead to stress localization of two to three times the background stress, thus suggesting a significant effect on the failure properties of the metal.

Yamakov, V.↗

DOE OSTI2024

Effects of mercerization and fiber sizing of coir fiber for utilization in polypropylene composites

The use of natural fibers as an alternative to synthetic fibers for reinforcing composites is increasing. However, the poor interfacial adhesion between natural fibers and polymer matrices limits their applications. Several approaches have been considered to improve fiber-matrix adhesion via chemical and/or physical treatment. However, the effectiveness of these treatments varies based on the type of fiber, its source, and its composition. Thus, it is imperative to understand the effectiveness of treatment conditions. In this study, we investigated the influence of alkali treatment and fiber sizing on the chemical, thermal, morphological, and mechanical properties of coir fibers and the interface between coir fiber and polypropylene matrix. Further, it was found that using a 5 wt% sodium hydroxide solution for 6 h at room temperature was the optimal treatment condition that led to an improvement in tensile strength by 58%, tensile modulus by 71%, and elongation at break by 37% compared to untreated fibers, and an increment in interfacial shear strength (IFSS) between coir fibers and polypropylene matrix by 32%. The alkali treatment removed the fiber surface impurities, made the fiber surface rough, and enhanced the fiber crystallinity. Sizing of the alkali-treated fiber led to an improvement in IFSS by 87% with no modification of the fiber’s mechanical properties.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Multiple Operando Fields Can Identify a Predictive Mass Transport Theory in Electrolytes

An electrolyte transport theory connects its transport properties, evolution of spatiotemporal fields (e.g., concentration), and corresponding macroscopic current and voltage responses. Given this interconnection, the transport properties are typically inferred by analyzing the macroscopic response through the lens of a chosen electrolyte transport theory. Unfortunately, the same macroscopic measurements can be analyzed by using different theories to arrive at seemingly dissimilar properties that are inconsistent with each other. Here, we offer a resolution to this dilemma by analyzing multiple spatiotemporal (i.e., operando) fields for a given electrolyte. We show that predictive transport theory can analyze operando fields to estimate underlying transport properties and subsequently predict another operando field. A theory passing this test identifies meaningful transport properties such that the electrolyte behavior can be accurately predicted over a wide range of excitations, and is critical to property-based electrolyte screening and electrolyte discovery efforts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Microwave-Based Quantum Control and Coherence Protection of Tin-Vacancy Spin Qubits in a Strain-Tuned Diamond-Membrane Heterostructure

Robust spin-photon interfaces in solids are essential components in quantum networking and sensing technologies. Ideally, these interfaces combine a long-lived spin memory, coherent optical transitions, fast and high-fidelity spin manipulation, and straightforward device integration and scaling. The tin- vacancy center (SnV) in diamond is a promising spin-photon interface with desirable optical and spin properties at 1.7 K. However, the SnV spin lacks efficient microwave control, and its spin coherence degrades with higher temperature. In this work, we introduce a new platform that overcomes these challenges—SnV centers in uniformly strained thin diamond membranes. The controlled generation of crystal strain introduces orbital mixing that allows microwave control of the spin state with 99.36(9)% gate fidelity and spin coherence protection beyond a millisecond. Moreover, the presence of crystal strain suppresses temperature-dependent dephasing processes, leading to a considerable improvement of the coherence time up to 223(10) μs at 4 K, a widely accessible temperature in common cryogenic systems. Critically, the coherence of optical transitions is unaffected by the elevated temperature, exhibiting nearly lifetime-limited optical linewidths. Combined with the compatibility of diamond membranes with device integration, the demonstrated platform is an ideal spin-photon interface for future quantum technologies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1991

Properties of novel CVD graphite fibers and their bromine intercalation compounds

A hybrid fiber with a PAN core surrounded by a vapor grown carbon fiber (VGCF) sheath was fabricated using a proprietary process. The density, ultimate tensile strength, Young's modulus, and resistivity of pristine and bromine intercalated fibers made by this technique having diameters varying from 5 to 50 microns were compared with the values predicted from the rule of mixtures model. For both the pristine and intercalated fibers, the density, ultimate tensile strength, and Young's modulus of the fibers were lower than predicted, but the resistivity was measured to be consistent with predictions. The lower than theoretical mechanical properties may be evidence of a low density disordered interface between the core and the sheath which would lower the density and degrade the mechanical properties, but would leave the resistivity nearly unaffected. Intercalation had little if any effect on the ultimate tensile strength and Young's modulus, but raised the density by about 11 pct., and lowered the resistivity by an order of magnitude. The diameter dependence of the resistivity showed evidence of a depletion layer of the type found in VGCF.

Gaier, James R.↗

NASA NTRS1992

Properties of hybrid CVD/PAN graphite fibers and their bromine intercalation compounds

Gaier, James R.↗