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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
NASA NTRS2014

Habitat Demonstration Unit (HDU) Vertical Cylinder Habitat

NASA's Constellation Architecture Team defined an outpost scenario optimized for intensive mobility that uses small, highly mobile pressurized rovers supported by portable habitat modules that can be carried between locations of interest on the lunar surface. A compact vertical cylinder characterizes the habitat concept, where the large diameter maximizes usable flat floor area optimized for a gravity environment and allows for efficient internal layout. The module was sized to fit into payload fairings for the Constellation Ares V launch vehicle, and optimized for surface transport carried by the All-Terrain Hex-Limbed Extra-Terrestrial Explorer (ATHLETE) mobility system. Launch and other loads are carried through the barrel to a top and bottom truss that interfaces with a structural support unit (SSU). The SSU contains self-leveling feet and docking interfaces for Tri-ATHLETE grasping and heavy lift. A pressurized module needed to be created that was appropriate for the lunar environment, could be easily relocated to new locations, and could be docked together in multiples for expanding pressurized volume in a lunar outpost. It was determined that horizontally oriented pressure vessels did not optimize floor area, which takes advantage of the gravity vector for full use. Hybrid hard-inflatable habitats added an unproven degree of complexity that may eventually be worked out. Other versions of vertically oriented pressure vessels were either too big, bulky, or did not optimize floor area. The purpose of the HDU vertical habitat module is to provide pressurized units that can be docked together in a modular way for lunar outpost pressurized volume expansion, and allow for other vehicles, rovers, and modules to be attached to the outpost to allow for IVA (intra-vehicular activity) transfer between them. The module is a vertically oriented cylinder with a large radius to allow for maximal floor area and use of volume. The modular, 5- m-diameter HDU vertical habitat module consists of a 2-m-high barrel with 0.6-mhigh end domes forming the 56-cubicmeter pressure vessel, and a 19-squaremeter floor area. The module has up to four docking ports located orthogonally from each other around the perimeter, and up to one docking port each on the top or bottom end domes. In addition, the module has mounting trusses top and bottom for equipment, and to allow docking with the ATHLETE mobility system. Novel or unique features of the HDU vertical habitat module include the nodelike function with multiple pressure hatches for docking with other versions of itself and other modules and vehicles; the capacity to be carried by an ATHLETE mobility system; and the ability to attach inflatable 'attic' domes to the top for additional pressurized volume.

Howe, Alan↗
DOE OSTI2025

On the Structure–Property Relationship of Semi‐Coherent FeCr 2 O 4 /Cr 2 O 3 Spinel/Corundum Interfaces

Abstract Oxide heterointerfaces are extremely common in both natural and artificial composite structures, including corroded structural materials. Often, key properties such as segregation and atomic transport are dictated by the structure of these interfaces. However, despite this critical link, very few heterointerfaces have been studied in any detail at the atomic scale. Here, one important oxide heterointerface is examined, between spinel and corundum, using the chemical system FeCr 2 O 4 /Cr 2 O 3 as a representative and technologically important case. Using atomistic simulation techniques, it is found that the structure, particularly the local chemistry, of the interface depends on the crystal chemistry at the interface. This atomic and chemical structure further impacts important properties such as defect segregation and mass transport. It is found that defects can nucleate at some regions of these interfaces and migrate back and forth across the corundum layer, suggesting high atomic mobility that may be important for the evolution of spinel/corundum composite structures in extreme conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2025

A-Cation-Dependent Structure–Optical Property Relationships of Halide Perovskite Heterostructures with Complex Interfaces

Halide perovskite heterostructures offer promising interfacial interactions for energy conversion, yet challenges in synthesizing structurally well-defined systems limit detailed investigations into structure–property relationships. In this article, we report the synthesis of compositionally controlled 3D/3D and 3D/2D halide perovskite heterostructures using evaporation crystallization-polymer pen lithography (EC-PPL) and a single-particle analysis of their properties. By systematically varying A-site cation combinations and crystal dimensions, we show that heterointerfaces induce local lattice distortions that modulate vibrational dynamics and electron-phonon coupling. These interfacial effects result in significantly extended carrier lifetimes compared to compositionally similar pure phases. Raman spectroscopy, temperature-dependent photoluminescence, and power-dependent emission analysis reveal that localized structural modulations at the interface govern exciton-phonon interactions. These effects are magnified in smaller crystals due to increased interfacial contributions. Our findings highlight the critical role of interface-driven lattice control in tuning the optoelectronic properties of halide perovskites and provide design principles for engineering heterostructures in next-generation optoelectronic devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1996

Time-Dependent Thermally-Driven Interfacial Flows in Multilayered Fluid Structures

A computational study of thermally-driven convection in multilayered fluid structures will be performed to examine the effect of interactions among deformable fluid-fluid interfaces on the structure of time-dependent flow in these systems. Multilayered fluid structures in two models configurations will be considered: the differentially heated rectangular cavity with a free surface, and the encapsulated cylindrical liquid bridge. An extension of a numerical method developed as part of our recent NASA Fluid Physics grant will be used to account for finite deformations of fluid-fluid interfaces.

Haj-Hariri, Hossein↗
DOE OSTI2020

Partitioning of Complex Fluids at Mineral Surfaces

This report summarizes the results obtained during the LDRD project entitled "Partitioning of Complex Fluids at Mineral Interfaces." This research addressed fundamental aspects of such interfaces, which are relevant to energy-water applications in the subsurface, including fossil energy extraction and carbon sequestration. This project directly addresses the problem of selectivity of complex fluid components at mineral-fluid interfaces, where complex fluids are defined as a mixture of hydrophobic and hydrophilic components: e.g., water, aqueous ions, polar/nonpolar organic compounds. Specifically, this project investigates how adsorption selectivity varies with surface properties and fluid composition. Both experimental and molecular modeling techniques were used to better understand trends in surface wettability on mineral surfaces. The experimental techniques spanned the macroscale (contact angle measurements) to the nanoscale (cryogenic electronic microscopy and vibrational spectroscopy). We focused on an anionic surfactant and a well-characterized mineral phase representative of clay phases present in oil- and gas-producing shale deposits. Collectively, the results consistently demonstrate that the presence of surfactant in the aqueous fluid significantly affects the mineral-fluid interfacial structure. Experimental and molecular modeling results reveal details of the surfactant structure at the interface, and how this structure varies with surfactant coverage and fluid composition.

04 OIL SHALES AND TAR SANDS↗
DOE OSTI2021

Advanced Materials for Energy-Water Systems: The Central Role of Water/Solid Interfaces in Adsorption, Reactivity, and Transport

The structure, chemistry, and charge of interfaces between materials and aqueous fluids play a central role in determining properties and performance of numerous water systems. Sensors, membranes, sorbents, and heterogeneous catalysts almost uniformly rely on specific interactions between their surfaces and components dissolved or suspended in the water-and often the water molecules themselves-to detect and mitigate contaminants. Deleterious processes in these systems such as fouling, scaling (inorganic deposits), and corrosion are also governed by interfacial phenomena. Despite the importance of these interfaces, much remains to be learned about their multiscale interactions. Developing a deeper understanding of the molecular- and mesoscale phenomena at water/solid interfaces will be essential to driving innovation to address grand challenges in supplying sufficient fit-for-purpose water in the future. In this Review, we examine the current state of knowledge surrounding adsorption, reactivity, and transport in several key classes of water/solid interfaces, drawing on a synergistic combination of theory, simulation, and experiments, and finally, provide an outlook for prioritizing strategic research directions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Prediction of Solute Segregation at Metal/Oxide Interfaces Using Machine Learning Approaches

The atomic structure and chemistry at metal/oxide interfaces play a crucial role in determining their properties. However, studying semi-coherent metal/oxide interfaces that include misfit dislocations through density functional theory (DFT) is often computationally expensive due to the large number of atoms involved, ranging from hundreds to thousands. In this study, we explore solute segregation behavior at the Fe/Y 2 O 3 interface—an important model interface for cladding applications in nuclear fission reactors—by combining DFT calculations with a machine learning (ML) approach. ML models are trained using DFT-calculated segregation energies (𝐸 𝑆𝑒𝑔 ) to identify the key chemical and geometric factors influencing solute segregation at metal/oxide interfaces, revealing the competition between these features in determining 𝐸 𝑆𝑒𝑔 . Moreover, the segregation behavior at a specific Fe/Y 2 O 3 interface is predicted with high accuracy using ML models trained on data from this interface. Furthermore, it is found that the ML models could also predict solute segregation at a different Fe/Y 2 O 3 interface with a new orientation relationship (OR), at a computational cost of less than 1/45 of that required for similar DFT calculations.

36 - MATERIALS SCIENCE↗
DOE OSTI2024

Influence of misfit dislocations on ionic conductivity at oxide interfaces

Mismatched complex oxide thin films and heterostructures have gained significant traction for use as electrolytes in intermediate temperature solid oxide fuel cells, wherein interfaces exhibit variation in ionic conductivity as compared to the bulk. Although misfit dislocations present at interfaces in these structures impact ionic conductivity, the fundamental mechanisms responsible for this effect are not well understood. To this end, a kinetic lattice Monte Carlo (KLMC) model was developed to trace oxygen vacancy diffusion at misfit dislocations in SrTiO 3 /BaZrO 3 heterostructures and elucidate the atomistic mechanisms governing ionic diffusion at oxide interfaces. The KLMC model utilized oxygen vacancy migration energy barriers computed using molecular statics. While some interfaces promote oxygen vacancy diffusion, others impede their transport. Fundamental factors such as interface layer chemistry, misfit dislocation structure, and starting and ending sites of migrating ions play a crucial role in oxygen diffusivity. Molecular dynamics (MD) simulations were further performed to support qualitative trends for oxygen vacancy diffusion. Overall, the agreement between KLMC and MD is quite good, though MD tends to predict slightly higher conductivities, perhaps a reflection of nuanced structural relaxations that are not captured by KLMC. The current framework comprising KLMC modeling integrated with molecular statics offers a powerful tool to perform mechanistic studies focused on ionic transport in thin film oxide electrolytes and facilitate their rational design.

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

Surface Hydration and Hydroxyl Configurations of Gibbsite and Boehmite Nanoplates

Discontinuation of the bulk structure at the interface between metal oxide particles and water leads to altered bonding characteristics and unique facet-dependent molecular environments. Surface hydration and consequent hydroxylation adds further complexity to the interface, details that for metal (oxy)hydroxides are especially difficult to isolate from the background signal of bulk structural hydroxyls. Here we probe for the first time the hydroxylation and hydration structures on basal surfaces of gibbsite (?-Al(OH)3) and boehmite (?-AlOOH) nanoplates at ambient conditions, using the interface-sensitive technique vibrational sum frequency generation spectroscopy (VSFG). Hydroxyl stretching modes at the interfaces with adsorbed water layers compared directly to Raman and infrared bulk modes show that while gibbsite surface frequencies were sharp and nearly identical to those in the bulk, boehmite surface hydroxyls displayed a very different broad spectrum of states. Ab initio molecular dynamics simulations of both basal surfaces with and without hydration waters reveal that gibbsite surface hydroxyls interact only weakly with overlying hydration waters remaining essentially unperturbed, whereasthose on boehmite can interact more strongly facilitated by higher configurational degrees of freedom at the interface. The findings clearly unveil substantial differences in the hydrated interfacial dynamics of these two otherwise similar materials, with implications for their interfacial chemistry and wettability.

Sassi, Michel JPC↗
DOE OSTI2022

Block-structured, equal-workload, multi-grid-nesting interface for the Boussinesq wave model FUNWAVE-TVD (Total Variation Diminishing)

Abstract. We describe the development of a block-structured, equal-CPU-load (central processing unit), multi-grid-nesting interface for the Boussinesq wave model FUNWAVE-TVD (Fully Nonlinear Boussinesq Wave Model with Total Variation Diminishing Solver). The new model framework does not interfere with the core solver, and thus the core program, FUNWAVE-TVD, is still a standalone model used for a single grid. The nesting interface manages the time sequencing and two-way nesting processes between the parent grid and child grid with grid refinement in a hierarchical manner. Workload balance in the MPI-based (message passing interface) parallelization is handled by an equal-load scheme. A strategy of shared array allocation is applied for data management that allows for a large number of nested grids without creating additional memory allocations. Four model tests are conducted to verify the nesting algorithm with assessments of model accuracy and the robustness in the application in modeling transoceanic tsunamis and coastal effects.

Choi, Young-Kwang↗
NASA NTRS1978

CELFE: Coupled Eulerian-Lagrangian Finite Element program for high velocity impact. Part 1: Theory and formulation

A 3-D finite element program capable of simulating the dynamic behavior in the vicinity of the impact point, together with predicting the dynamic response in the remaining part of the structural component subjected to high velocity impact is discussed. The finite algorithm is formulated in a general moving coordinate system. In the vicinity of the impact point contained by a moving failure front, the relative velocity of the coordinate system will approach the material particle velocity. The dynamic behavior inside the region is described by Eulerian formulation based on a hydroelasto-viscoplastic model. The failure front which can be regarded as the boundary of the impact zone is described by a transition layer. The layer changes the representation from the Eulerian mode to the Lagrangian mode outside the failure front by varying the relative velocity of the coordinate system to zero. The dynamic response in the remaining part of the structure described by the Lagrangian formulation is treated using advanced structural analysis. An interfacing algorithm for coupling CELFE with NASTRAN is constructed to provide computational capabilities for large structures.

Lee, C. H.↗
NASA NTRS1988

Nondestructive evaluation by acousto-ultrasonics

Acousto-ultrasonics is an ultrasonic technique that was originally devised to cope with the particular problems associated with nondestructive evaluation (NDE) of fiber/polymer composite structures. The fiber/polymer composites are more attenuating to ultrasound than any other material presently of interest. This limits the applicability of high-frequency ultrasonics. A common use of ultrasound is the imaging of flaws internal to a structure by scattering from the interface with the flaw. However, structural features of composites can scatter ultrasound internally, thus obscuring the flaws. A need relative to composites is to be able to nondestructively measure the strength of laminar boundaries in order to assess the integrity of a structure. Acousto-ultrasonics has exhibited the ability to use the internal scattering to provide information for determining the strength of laminar boundaries. Analysis of acousto-ultrasonic signals by the wave ray paths that compose it leads to waveform partitioning that enhances the sensitivity to mechanical strength parameters.

Kautz, Harold E.↗
NASA NTRSDate not supplied

Advanced Manufacturing of the SLS Block 1B Payload Adapter: Engineering Development Unit

The Payload Adapter (PLA) for the Space Launch System Block 1B configuration (SLS B1B) is a structural frustum that interfaces with the Exploration Upper Stage (EUS) and the Universal Stage Adapter (USA) or the cargo fairing at the aft end and interfaces with the primary or co-manifested payload at the forward end. The primary structure is composed of a single piece aluminum forward ring, a segmented aluminum aft ring, eight carbon composite sandwich panels, and composite bonded longitudinal joints. The PLA is designed and fabricated in-house at MSFC. Development and flight article builds are joint efforts between the Materials & Processes Laboratory (EM), the Spacecraft & Vehicle Systems Department (EV), the Space Systems Department (ES), and the Test Laboratory (ET). The large-scale manufacturing efforts associated with this task include the fabrication of pathfinder panels; the fabrication and assembly of a full-scale Manufacturing Demonstration Article (MDA); the fabrication, assembly, and test of an Engineering Demonstration Unit (EDU); the fabrication, assembly, and test of a qualification Article; and the fabrication, assembly, and proof test of subsequent flight articles. The PLA team recently completed assembly of the EDU. The final assembly included the instillation of the co-manifested secondary payload, NEST, and the instillation and tensioning of the Payload Separation System (PSS). This poster will detail the assembly process which includes: (1) composite panel to ring assembly, (2) adhesive bonding for the longitudinal joints, and (3) instillation of the NEST and PSS. The PLA EDU is prepared to undergo modal and static load testing.

Monique Wallace↗
DOE OSTI2023

High-throughput ab initio design of atomic interfaces using InterMatch

Forming a hetero-interface is a materials-design strategy that can access an astronomically large phase space. However, the immense phase space necessitates a high-throughput approach for an optimal interface design. Here we introduce a high-throughput computational framework, InterMatch, for efficiently predicting charge transfer, strain, and superlattice structure of an interface by leveraging the databases of individual bulk materials. Specifically, the algorithm reads in the lattice vectors, density of states, and the stiffness tensors for each material in their isolated form from the Materials Project. From these bulk properties, InterMatch estimates the interfacial properties. We benchmark InterMatch predictions for the charge transfer against experimental measurements and supercell density-functional theory calculations. We then use InterMatch to predict promising interface candidates for doping transition metal dichalcogenide MoSe 2 . Finally, we explain experimental observation of factor of 10 variation in the supercell periodicity within a few microns in graphene/α-RuCl 3 by exploring low energy superlattice structures as a function of twist angle using InterMatch. We anticipate our open-source InterMatch algorithm accelerating and guiding ever-growing interfacial design efforts. Moreover, the interface database resulting from the InterMatch searches presented in this paper can be readily accessed online.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2014

Elastomeric Structural Attachment Concepts for Aircraft Flap Noise Reduction - Challenges and Approaches to Hyperelastic Structural Modeling and Analysis

Airframe noise is a significant part of the overall noise of transport aircraft during the approach and landing phases of flight. Airframe noise reduction is currently emphasized under the Environmentally Responsible Aviation (ERA) and Fixed Wing (FW) Project goals of NASA. A promising concept for trailing-edge-flap noise reduction is a flexible structural element or link that connects the side edges of the deployable flap to the adjacent main-wing structure. The proposed solution is distinguished by minimization of the span-wise extent of the structural link, thereby minimizing the aerodynamic load on the link structure at the expense of increased deformation requirement. Development of such a flexible structural link necessitated application of hyperelastic materials, atypical structural configurations and novel interface hardware. The resulting highly-deformable structural concept was termed the FLEXible Side Edge Link (FLEXSEL) concept. Prediction of atypical elastomeric deformation responses from detailed structural analysis was essential for evaluating feasible concepts that met the design constraints. The focus of this paper is to describe the many challenges encountered with hyperelastic finite element modeling and the nonlinear structural analysis of evolving FLEXSEL concepts. Detailed herein is the nonlinear analysis of FLEXSEL concepts that emerged during the project which include solid-section, foamcore, hollow, extended-span and pre-stressed concepts. Coupon-level analysis performed on elastomeric interface joints, which form a part of the FLEXSEL topology development, are also presented.

Sreekantamurthy, Thammaiah↗
DOE OSTI2020

Effect of Surface Texture on Pinhole Formation in SiO x -Based Passivated Contacts for High-Performance Silicon Solar Cells

High-efficiency silicon solar cells rely on some form of passivating contact structure to reduce recombination losses at the crystalline silicon surface and losses at the metal/Si contact interface. One such structure is polycrystalline silicon (poly-Si) on oxide, where heavily doped poly-Si is deposited on a SiO x layer grown directly on the crystalline silicon (c-Si) wafer. Depending on the thickness of the SiO x layer, the charge carriers can cross this layer by tunneling (<2 nm SiO x thickness) or by direct conduction through disruptions in the SiOx, often referred to as pinholes, in thicker SiO x layers (>2 nm). In this work, we study structures with tunneling- or pinhole-like SiO x contacts grown on pyramidally textured c-Si wafers and expose variations in the SiOx layer properties related to surface morphology using electron-beam-induced current (EBIC) imaging. Using EBIC, we identify and mark regions with potential pinholes in the SiO x layer. We further perform high-resolution transmission electron microscopy on the same areas, thus allowing us to directly correlate locally enhanced carrier collection with variations in the structure of the SiO x layer. Our results show that the pinholes in the SiO x layer preferentially form in different locations based on the annealing conditions used to form the device. With greater understanding of these processes and by controlling the surface texture geometry, there is potential to control the size and spatial distribution of oxide disruptions in silicon solar cells with poly-Si on oxide-type contacts; usually, this is a random phenomenon on polished or planar surfaces. Such control will enable us to consistently produce high-efficiency devices with low recombination currents and low junction resistances using this contact structure.

14 SOLAR ENERGY↗
NASA NTRS1985

Large scale structural synthesis

A general purpose optimization program is coupled to a large scale finite element program to provide an efficient tool for structural synthesis. The resulting interface program may be used to design structures for minimum weight, subject to constraints on stress, displacement, and vibration frequencies. A variety of state-of-the-art techniques are employed, including design variable linking, constraint deletion, reciprocal variables, and formal approximations. The capability is demonstrated with the design of a gear housing using 30 design variables and over 5000 nonlinear inequality constraints. The finite element model consists of over 1600 elements and 7000 displacement degrees of freedom. The design required six detailed finite element analyses and approximately one hour on a Cray-1s supercomputer. It is concluded that structures of practical size and complexity can be efficiently designed using numerical optimization.

Vanderplaats, G. N.↗