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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
NASA NTRS1971

A model for process representation and synthesis

The problem of representing groups of loosely connected processes is investigated, and a model for process representation useful for synthesizing complex patterns of process behavior is developed. There are three parts, the first part isolates the concepts which form the basis for the process representation model by focusing on questions such as: What is a process; What is an event; Should one process be able to restrict the capabilities of another? The second part develops a model for process representation which captures the concepts and intuitions developed in the first part. The model presented is able to describe both the internal structure of individual processes and the interface structure between interacting processes. Much of the model's descriptive power derives from its use of the notion of process state as a vehicle for relating the internal and external aspects of process behavior. The third part demonstrates by example that the model for process representation is a useful one for synthesizing process behavior patterns. In it the model is used to define a variety of interesting process behavior patterns. The dissertation closes by suggesting how the model could be used as a semantic base for a very potent language extension facility.

Thomas, R. H.↗
DOE OSTI2023

Effect of a micro-scale dislocation pileup on the atomic-scale multi-variant phase transformation and twinning

In this paper, we perform concurrent atomistic–continuum (CAC) simulations to assess the contribution of the internal stress induced by the microscale dislocation pileup at an atomically structured interface to the atomic-scale phase transformations (PTs), reverse PTs, and twinning. The main novelty of this work is to unify the atomistic description of the interface and the coarse-grained (CG) description of the lagging dislocations away from the interface within one single framework. Our major findings are: (a) the interface dynamically responds to a pileup by forming steps/ledges, the height of which is proportional to the number of dislocations arriving at the interface; (b) the pileup-induced internal stress concentration profile follows neither the classical Eshelby model nor the super-dislocation model alone, but a combination of them; (c) when the pre-sheared sample is compressed, a direct square-to-hexagonal PT occurs ahead of the pileup tip and eventually grows into a wedge shape. The two variants of the hexagonal phases form a twin with respect to each other; (d) upon a further increase of the loading, part of the newly formed hexagonal phase transforms back to the square phase. The square product phase resulting from this reverse PT forms a twin with respect to the initial square phase. All phase boundaries (PBs) and twin boundaries (TBs) are stationary and correspond to zero thermodynamic Eshelby driving forces; and (e) the microscale dislocation pileup-induced internal shear stress and the structural change at the atomic-scale interface reduces the stress required for initiating a PT by a factor of 5.5, comparing with that in the sample containing no dislocations. This work is the first characterization of the behavior of PTs/twinning resulting from the reaction between a microscale dislocation slip and an atomically structured interface. In conclusion, the gained knowledge will advance our understanding of how the multi-phase material behaves in many complex physical processes, such as the synthesis of multi-phase high-entropy alloys or superhard ceramics under high-pressure torsion, deep mantle earthquakes in geophysics, and so on, which all involve dislocation slip, PTs, twinning, and their interactions across from the atomistic to the microscale and beyond.

36 MATERIALS SCIENCE↗
NASA NTRS1987

Orbital Spacecraft Consumables Resupply System (OSCRS): Monopropellant application to space station and OMV automatic refueling impacts of an ELV launch, volume 4

The use of orbital spacecraft consumables resupply system (OSCRS) at the Space Station is investigated, its use with the orbital maneuvering vehicle, and launch of the OSCRS on an expendable launch vehicles. A system requirements evaluation was performed initially to identify any unique requirements that would impact the design of OSCRS when used at the Space Station. Space Station documents were reviewed to establish requirements and to identify interfaces between the OSCRS, Shuttle, and Space Station, especially the Servicing Facility. The interfaces between OSCRS and the Shuttle consists of an avionics interface for command and control and a structural interface for launch support and for grappling with the Shuttle Remote Manipulator System. For use of the OSCRS at the Space Station, three configurations were evaluated using the results of the interface definition to increase the efficiency of OSCRS and to decrease the launch weight by Station-basing specific OSCRS subsystems. A modular OSCRS was developed in which the major subsystems were Station-based where possible. The configuration of an OSCRS was defined for transport of water to the Space Station.

Source record↗
DOE OSTI2024

Crystal structure and shape selection in the growth of 3D metallic crystallites on layered materials: Fe on MoS 2

Nucleation and growth of supported 3D metal clusters or crystallites during deposition on MoS 2 , or on other weakly-adhering layered materials, can potentially produce diverse growth shapes, and even crystal structures differing from the bulk metal. For Fe deposition on MoS 2 , SEM and AFM observations reveal three distinct crystallite shapes. By comparison with atomistic structure models incorporating realistic Fe-MoS 2 interface structures, here we conclude that these are: triangular fcc(111) pyramids with sloped {100} side facets; bcc(110) A-frame tents with sloped {100} side facets; and bcc(110) mesas with vertical {100} and {110} side facets. The following picture is proposed for the competitive formation of clusters and crystallites with different structures: (i) small nanoclusters formed at the onset of deposition exhibit facile fluxional dynamics allowing sampling of different crystal structures and shapes; (ii) sufficient fluxionality implies a Boltzmann distribution of sampled structures, and thus coexistence of different structures follows from the demonstrated similar energies for those structures; (iii) growing clusters reach a threshold size above which the characteristic time scale for restructuring exceeds that for cluster growth. Thereafter, clusters are locked-in to a specific crystal structure and shape as revealed by imaging of larger crystallites. Despite a penalty for fcc(111) over bcc(111) pyramids based on bulk energetics, favorable surface and interface energies makes them preferable for smaller sizes.

36 MATERIALS SCIENCE↗
NASA NTRS1993

Viewpoint 9--molecular structure of aqueous interfaces

In this review we summarize recent progress in our understanding of the structure of aqueous interfaces emerging from molecular level computer simulations. It is emphasized that the presence of the interface induces specific structural effects which, in turn, influence a wide variety of phenomena occurring near the phase boundaries. At the liquid-vapor interface, the most probable orientations of a water molecule is such that its dipole moment lies parallel to the interface, one O-H bond points toward the vapor and the other O-H bond is directed toward the liquid. The orientational distributions are broad and slightly asymmetric, resulting in an excess dipole moment pointing toward the liquid. These structural preferences persist at interfaces between water and nonpolar liquids, indicating that the interactions between the two liquids in contact are weak. It was found that liquid-liquid interfaces are locally sharp but broadened by capillary waves. One consequence of anisotropic orientations of interfacial water molecules is asymmetric interactions, with respect to the sign of the charge, of ions with the water surface. It was found that even very close to the surface ions retain their hydration shells. New features of aqueous interfaces have been revealed in studies of water-membrane and water-monolayer systems. In particular, water molecules are strongly oriented by the polar head groups of the amphiphilic phase, and they penetrate the hydrophilic head-group region, but not the hydrophobic core. At infinite dilution near interfaces, amphiphilic molecules exhibit behavior different from that in the gas phase or in bulk water. This result sheds new light on the nature of hydrophobic effect in the interfacial regions. The presence of interfaces was also shown to affect both equilibrium and dynamic components of rates of chemical reactions. Applications of continuum models to interfacial problems have been, so far, unsuccessful. This, again, underscores the importance of molecular-level information about interfaces.

Review, Tutorial↗
DOE OSTI2020

Shockwave dissipation by interface-dominated porous structures

The advent of additive manufacturing (AM) has enabled topological control of structures at the micrometer scale, transforming the properties of polymers for a variety of applications. Examples include tailored mechanical responses, acoustic properties, and thermal properties. Porous polymer materials are a class of materials used for shock and blast mitigation, yet they frequently possess a lack of structural order and are largely developed and evaluated via trial-and-error. Here, we demonstrate control of shockwave dissipation through interface-dominated structures prepared by AM using 2-photon polymerization. A fractal structure with voids, or free surfaces, arranged less than 100 μm apart, allows for rarefaction interactions on the timescale of the shockwave loading. Simulations and dynamic x-ray phase contrast imaging experiments show that fractal structures with interfaces assembled within a “critical” volume reduce shockwave stress and wave velocity by over an order of magnitude within the first unit cell.

36 MATERIALS SCIENCE↗
NASA NTRS1983

Acoustic responses of coupled fluid-structure system by acoustic-structural analogy

The use of an analogy between structural mechanics and acoustics makes it possible to solve fluid-structural interaction (FSI) problems using an existing structural analysis computer program. This method was implemented in MSC/NASTRAN program and the FSI analysis was performed using two dimensional coupled fluid beam model to assess and evaluate the adequacy of this approach. The coupled modal analysis of 3-D model is also briefly discussed. The normal mode, modal frequency response and transient response analysis of 2-D coupled fluid beam system is presented. The significant reduction of the acoustic pressure response at the fluid structure interface is observed as a result of fluid structure interaction.

Shin, Y. S.↗
NASA NTRS1978

Uniform distortion of a heated turbulent wake

Digital sampling and processing techniques are used to assess the effect of a uniform and constant strain rate on a slightly heated cylinder-generated wake which had undergone a prestrain development distance of 115 cylinder diameters. The wake is generated by a circular heating element (6.6-mm-diam cylinder) mounted horizontally in the center of a low-speed open return wind tunnel. The strain field is produced by a distortion duct oriented in such a way as to accentuate any periodic interface structure which might be present in the undistorted wake. Interface statistics are presented for both the undistorted (near) wake and the uniformly strained wake, and conditional (point) averages of the streamwise velocity and passive temperature fields of the strained wake. The results suggest that the interface thickness is fairly uniform along the back but decreases along the front with distance from the wake center.

Kawall, J. G.↗
DOE OSTI2021

Isolated copper–tin atomic interfaces tuning electrocatalytic CO 2 conversion

Direct experimental observations of the interface structure can provide vital insights into heterogeneous catalysis. Examples of interface design based on single atom and surface science are, however, extremely rare. Here, we report Cu–Sn single-atom surface alloys, where isolated Sn sites with high surface densities (up to 8%) are anchored on the Cu host, for efficient electrocatalytic CO 2 reduction. The unique geometric and electronic structure of the Cu–Sn surface alloys (Cu 97 Sn 3 and Cu 99 Sn 1 ) enables distinct catalytic selectivity from pure Cu 100 and Cu 70 Sn 30 bulk alloy. The Cu 97 Sn 3 catalyst achieves a CO Faradaic efficiency of 98% at a tiny overpotential of 30 mV in an alkaline flow cell, where a high CO current density of 100 mA cm –2 is obtained at an overpotential of 340 mV. Density functional theory simulation reveals that it is not only the elemental composition that dictates the electrocatalytic reactivity of Cu–Sn alloys; the local coordination environment of atomically dispersed, isolated Cu–Sn bonding plays the most critical role.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1993

High accuracy computation of fluid-structure interaction in transonic cascades

A coupling strategy for simulating fluid-structure interaction phenomena is formulated and applied to the prediction of flutter in transonic cascades. The flow is governed by the Euler equations and discretized using a finite volume flux-splitting scheme. The structure is modeled using an isoparametric finite element formulation. The coupling strategy successfully reconciles these two formulations at the fluid-structure interface by enforcing both kinematic and kinetic boundary conditions. In particular, the conservation laws applicable to the combined fluid-structure system are preserved across the interface. Since the primary mechanism driving aeroelastic phenomena involves energy exchange occurring at the interface, this highly accurate coupling mechanism is believed to improve the predictive capability of the scheme. The coupled equations are advanced simultaneously in time using an implicit time integration method. Results obtained using the coupling method are presented for cascade geometries operating in transonic flow.

Boschitsch, Alexander↗
DOE OSTI2020

Characterization of PyC/SiC interfaces with FIB-SEM tomography

Tristructural-isotropic (TRISO) fuel is being considered for multiple reactor designs due to its exceptional performance. This work studies pyrocarbon (PyC) and silicon carbide (SiC) substrates that are near-representative of the inner pyrocarbon (IPyC) and SiC in TRISO fuel. Focused ion beam (FIB)-scanning electron microscopy (SEM) tomography was used to understand the influence of different processing routes on the PyC/SiC interface structure. Additionally, this work outlines a methodology for characterizing the IPyC/SiC interface when considering fission product accommodation and retention in TRISO fuel design. The high-fidelity images collected with FIB-SEM tomography can be used to achieve a more in-depth interpretation of microstructural parameters and pore-shape analysis that can inform simulations and processing.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Phase Transformations among TiO2 Polymorphs

Polymorphs widely exist in nature and synthetic systems and are well known to determine material properties. Understanding phase transformation mechanisms among polymorphs enables the design of structures and tuning of phases to tailor material properties. However, current understanding is limited due to the lack of direct observations that track the processes and the structural evolution is not known at atomic scale. Here, integrating (semi) in situ transmission electron microscopy and density functional theory, we report atomic structural evolutions of phase transformation from anatase (A) to rutile (R), brookite (B), R-phase, and TiO. Besides the consistent paths with previous reports, we discover several unreported paths, including a [001] direction and (020) plane of anatase to [100]A and (011)R of rutile, respectively, ( , ) and , . Density functional theory analysis elucidates atomic structural evolution during the processes and over 16% of Ti-O bonds break and reform during the processes with energy barriers of ~0.7-1.0 eV per TiO2 formula unit. Under electron-beam irradiation, anatase particles transform into TiO2-R phase or TiO at high or room temperature, respectively. We also reveal the anisotropic nature of electron-beam effect, which is seldom discussed: dependence of crystallographic orientation with respect to electron-beam irradiation direction. Understanding the atomic structural evolution sheds light on interpreting and controlling TiO2 polymorphs and interface structures for various applications. The revealed electron-beam effects in our work provide guidance for in situ transmission electron microscopy studies.

Song, Miao↗
NASA NTRS2002

Computational Nanomechanics of Carbon Nanotubes and Composites

Nanomechanics of individual carbon and boron-nitride nanotubes and their application as reinforcing fibers in polymer composites has been reviewed with interplay of theoretical modeling, computer simulations and experimental observations. The emphasis in this work is on elucidating the multi-length scales of the problems involved, and of different simulation techniques that are needed to address specific characteristics of individual nanotubes and nanotube polymer-matrix interfaces. Classical molecular dynamics simulations are shown to be sufficient to describe the generic behavior such as strength and stiffness modulus but are inadequate to describe elastic limit and nature of plastic buckling at large strength. Quantum molecular dynamics simulations are shown to bring out explicit atomic nature dependent behavior of these nanoscale materials objects that are not accessible either via continuum mechanics based descriptions or through classical molecular dynamics based simulations. As examples, we discus local plastic collapse of carbon nanotubes under axial compression and anisotropic plastic buckling of boron-nitride nanotubes. Dependence of the yield strain on the strain rate is addressed through temperature dependent simulations, a transition-state-theory based model of the strain as a function of strain rate and simulation temperature is presented, and in all cases extensive comparisons are made with experimental observations. Mechanical properties of nanotube-polymer composite materials are simulated with diverse nanotube-polymer interface structures (with van der Waals interaction). The atomistic mechanisms of the interface toughening for optimal load transfer through recycling, high-thermal expansion and diffusion coefficient composite formation above glass transition temperature, and enhancement of Young's modulus on addition of nanotubes to polymer are discussed and compared with experimental observations.

Srivastava, Deepak↗
NASA NTRS2005

Simulating Vibrations in a Complex Loaded Structure

The Dynamic Response Computation (DIRECT) computer program simulates vibrations induced in a complex structure by applied dynamic loads. Developed to enable rapid analysis of launch- and landing- induced vibrations and stresses in a space shuttle, DIRECT also can be used to analyze dynamic responses of other structures - for example, the response of a building to an earthquake, or the response of an oil-drilling platform and attached tanks to large ocean waves. For a space-shuttle simulation, the required input to DIRECT includes mathematical models of the space shuttle and its payloads, and a set of forcing functions that simulates launch and landing loads. DIRECT can accommodate multiple levels of payload attachment and substructure as well as nonlinear dynamic responses of structural interfaces. DIRECT combines the shuttle and payload models into a single structural model, to which the forcing functions are then applied. The resulting equations of motion are reduced to an optimum set and decoupled into a unique format for simulating dynamics. During the simulation, maximum vibrations, loads, and stresses are monitored and recorded for subsequent analysis to identify structural deficiencies in the shuttle and/or payloads.

Cao, Tim T.↗
NASA NTRS2012

Journal and Wave Bearing Impedance Calculation Software

The wave bearing software suite is a MALTA application that computes bearing properties for user-specified wave bearing conditions, as well as plain journal bearings. Wave bearings are fluid film journal bearings with multi-lobed wave patterns around the circumference of the bearing surface. In this software suite, the dynamic coefficients are outputted in a way for easy implementation in a finite element model used in rotor dynamics analysis. The software has a graphical user interface (GUI) for inputting bearing geometry parameters, and uses MATLAB s structure interface for ease of interpreting data. This innovation was developed to provide the stiffness and damping components of wave bearing impedances. The computational method for computing bearing coefficients was originally designed for plain journal bearings and tilting pad bearings. Modifications to include a wave bearing profile consisted of changing the film thickness profile given by an equation, and writing an algorithm to locate the integration limits for each fluid region. Careful consideration was needed to implement the correct integration limits while computing the dynamic coefficients, depending on the form of the input/output variables specified in the algorithm.

Hanford, Amanda↗
DOE OSTI2023

Quantifying the Impact of Electric Fields on the Local Structure and Migration of Potassium Ions at the Orthoclase (001) Surface

Developing an understanding of the response of mineral/water interfaces to applied electric fields is central to detecting and interpreting signatures of interfacial processes in the subsurface. Here we focus density functional theory calculations on understanding K + cation binding and diffusion across the (001) surface of orthoclase feldspar under various applied electric fields with and without surface hydration. The calculations reveal how water ligands labilize surface K + cations for diffusion while also increasing their sensitivity to electric field effects on the binding energy at different surface sites. The calculations also show how the direction and strength of the electric field systematically affect surface cation mobility, sorption, and hydration behavior. Specifically, electric fields directed toward the surface increase the potassium binding energies, facilitate K + diffusion across multiple binding sites, and increase the propensity of surface K + ions to lose their hydration shells. Furthermore, the findings help fill a major knowledge gap into the impact of electric fields on mineral/water interface structure and dynamics more generally, featuring in this case a commonly found type of feldspar involved in a multitude of atmospheric and geochemical processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1998

Atomic Oxygen Effects on Seal Leakage

Common Berthing Mechanism (CBM) provides the structural interface between separate International Space Station (ISS) elements, such as the Laboratory and Node modules. The CBM consists of an active and a passive half that join together with structural bolts. The seal at this interface is the CBM-to-CBM molded seal. The CBM-to-CBM interface is assembled on orbit, thus the seals can be exposed to the space environment for up to 65 hours. Atomic Oxygen/Vacuum Ultraviolet radiation (AO/VUV) in space is a potential hazard to the seals. Testing was conducted to determine the effect on leakage of the CBM-to-CBM seal material exposed to AO/VUV. The sealing materials were S383 silicone and V835 fluorocarbon material. Control samples, which were not exposed to the AO/VUV environment, were used to ensure that if any changes in leakage occurred, they could be attributed to the AO/VUV exposure. After exposure to the AO/VUV environment the leakage increase was dramatic for the fluorocarbon. This testing was a major contributing factor in selecting silicone as the CBM-to-CBM seal material.

Christensen, John R.↗
NASA NTRS1999

Atomic Oxygen Effects on Seal Leakage

Common Berthing Mechanism (CBM provides the structural interface between separate International Space Station (ISS) elements, such as the Laboratory and Node modules. The CBM consists of an active and a passive half that join together with structural bolts. The seal at this interface is the CBM-to-CBM molded seal. The CBM-to-CBM interface is assembled on orbit, thus the seals can be exposed to the space environment for up to 65 hours. Atomic Oxygen/Vacuum Ultraviolet radiation (AO/VUV) in space is a potential hazard to the seals. Testing was conducted to determine the effect on leakage of the CBM-to-CBM seal material exposed to AO/VUV. The sealing materials were S383 silicone and V835 fluorocarbon material. Control samples, which were not exposed to the AO/VUV environment, were used to ensure that ff any changes in leakage occurred, they could be attributed to the AO/VUV exposure. After exposure to the AO/VUV environment the leakage increase was dramatic for the fluorocarbon. This testing was a major contributing factor in selecting silicone as the CBM-to-CBM seal material.

Christensen, John R.↗