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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

High-Pressure Equation of State of 1,3,5-triamino-2,4,6-trinitrobenzene: Insights into the Monoclinic Phase Transition, Hydrogen Bonding, and Anharmonicity

The high-pressure equation of state (EOS) of energetic materials (EMs) is important for continuum and mesoscale models of detonation performance and initiation safety. Additionally, obtaining a high-fidelity EOS of the insensitive EM 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) has proven to be difficult because of challenges in experimental characterization at high pressures (HPs). In this work, powder X-ray diffraction patterns were fitted using the recently discovered monoclinic I2/a phase above 4 GPa, which shows that TATB is less compressible than when indexed with the triclinic $P\bar{1}$ phase. First-principles calculations were performed with Perdew–Burke–Ernzerhof (PBE) and PBE0 functionals including thermal effects using the $P\bar{1}$ phase. PBE0 improves the description of hydrogen bonding and thus predicts accurate planar a and b lattice parameters under ambient conditions. However, discrepancies in the predicted lattice parameters above 4–10 GPa compared with experimental measurements indexed with $P\bar{1}$ are further evidence of a structural modification at high pressure. Layer sliding defects are formed during molecular dynamics simulations, which induces an anharmonic effect on the thermal expansion of the c lattice parameter. In short, the results provide several insights into determining high-fidelity EOS parameters for TATB and other molecular crystals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Chirality and dislocation effects in single nanostructures probed by whispering gallery modes

Nanostructures such as nanoribbons and -wires are of interest as components for building integrated photonic systems, especially if their basic functionality as dielectric waveguides can be extended by chiroptical phenomena or modifications of their optoelectronic properties by extended defects, such as dislocations. However, conventional optical measurements typically require monodisperse (and chiral) ensembles, and identifying emerging chiral optical activity or dislocation effects in single nanostructures has remained an unmet challenge. Here we show that whispering gallery modes can probe chirality and dislocation effects in single nanowires. Wires of the van der Waals semiconductor germanium(II) sulfide (GeS), obtained by vapor–liquid–solid growth, invariably form as growth spirals around a single screw dislocation that gives rise to a chiral structure and can modify the electronic properties. Cathodoluminescence spectroscopy on single tapered GeS nanowires containing joined dislocated and defect-free segments, augmented by numerical simulations and ab-initio calculations, identifies chiral whispering gallery modes as well as a pronounced modulation of the electronic structure attributed to the screw dislocation. Further, our results establish chiral light-matter interactions and dislocation-induced electronic modifications in single nanostructures, paving the way for their application in multifunctional photonic architectures.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Damage initiation and evolution in Al-Si layered microstructures under shock loading conditions at atomic scales

Designing materials with microstructural features like multiphase interfaces have shown significant promise for usage in the next generation defense and nuclear applications. The dynamic response of these interfaces in extreme environments is observed to vary with the deformability of individual phases, which could subsequently alter the favored damage nucleation sites related to spall failure. Here, we investigate the role of spacing of interfaces in a nanocrystalline layered Aluminum-Silicon system on the shock wave propagation behavior, and microstructural and defect evolution using classical molecular dynamics simulations. The simulations are carried out with different hypothetical Al/Si microstructures including variations in the distribution of Si grains as layers in a nanocrystalline Al matrix. The molecular dynamics simulations suggest that spall failure is preferentially initiated at Al/Si interfaces. In addition, for the same system volume and same concentration of Si, a higher number of layers is marked by an increase in shock wave velocity and reduced resistance to spall failure.

36 MATERIALS SCIENCE↗
NASA NTRS1998

In-Vitro Induced Immunosuppression in a Rotary Cell Culture System

The function of the innate immune system is to provide a first-line of defense against infectious organisms, via control of bacterial and viral growth using antigen nonspecific means. These nonspecific immune effectors include macrophages and Natural Killing (NK) cells, and certain cytokines elicited in response to "super antigens" on the infectious agents. This innate system usually keeps most infectious agents from rapidly growing while the adaptive immune system is generating a specific response complete with immunologic memory. Compelling evidence suggests that space flight results in various immunosuppressive effects, including reduced innate and adaptive immune responses. We were particularly concerned with reduced NK activity at landing, and have asked whether the microgravity component of space flight could be responsible for the previously observed NK defect. We have conclusively demonstrated that simulated microgravity as provided by the Synthecon bioreactors does not inhibit the NK function nor the IL-2 activation of lymphokine-activated killing (LAK). Interleukin-2 is the key cytokine responsible for activation of NK cells to express LAK, as well as to support differentiation of lymphocytes during adaptive immune responses. Therefore, we have disproved our original hypothesis based on poor NK in many of the astronauts upon landing.

Grimm, Elizabeth A.↗
NASA NTRS2000

Rotorcraft Damage Tolerance Evaluated by Computational Simulation

An integrally stiffened graphite/epoxy composite rotorcraft structure is evaluated via computational simulation. A computer code that scales up constituent micromechanics level material properties to the structure level and accounts for all possible failure modes is used for the simulation of composite degradation under loading. Damage initiation, growth, accumulation, and propagation to fracture are included in the simulation. Design implications with regard to defect and damage tolerance of integrally stiffened composite structures are examined. A procedure is outlined regarding the use of this type of information for setting quality acceptance criteria, design allowables, damage tolerance, and retirement-for-cause criteria.

Chamis, Christos C.↗
NASA NTRS2002

Tensile Strength of Carbon Nanotubes Under Realistic Temperature and Strain Rate

Strain rate and temperature dependence of the tensile strength of single-wall carbon nanotubes has been investigated with molecular dynamics simulations. The tensile failure or yield strain is found to be strongly dependent on the temperature and strain rate. A transition state theory based predictive model is developed for the tensile failure of nanotubes. Based on the parameters fitted from high-strain rate and temperature dependent molecular dynamics simulations, the model predicts that a defect free micrometer long single-wall nanotube at 300 K, stretched with a strain rate of 1%/hour, fails at about 9 plus or minus 1% tensile strain. This is in good agreement with recent experimental findings.

Wei, Chen-Yu↗
NASA NTRSDate not supplied

Design for Inspection: A Formalized Approach to Evaluating the Inspectability of Aerospace Structures Early in the Design Process

NDE engineers are often confronted with structural design choices that present challenges to meeting inspection requirements. These challenges at best increase the resources needed to design an inspection solution and, at worst, require resource intensive redesign of the structure. If the inspectability of structure can be determined early in the design cycle, these challenging inspection scenarios can be avoided. Therefore, there exists a need for a resource friendly formalized approach to gauge the inspectability of a structure. This paper proposes the use of a novel inspectability metric to meet this need. The inspectability metric is a standardized, automation friendly procedure that uses simulations to determine inspectability. It provides a suite of simulation tests to interrogate the ability to find defects and the sensitivity to variability. The testing rubric is designed to maximize the coverage of the parameter space while minimizing the number of simulations needed. In this preliminary study, we will demonstrate how the inspectability metric is able to determine the inspectability of a structure as a function of changes in the structure’s design.

Peter Juarez↗
NASA NTRSDate not supplied

The Inspectability Metric: A Formalized System Of Measurement Enabling The Design For Inspection Framework

Nondestructive evaluation (NDE) engineers are often confronted with structural design choices that present challenges to meeting inspection requirements. These challenges, at best, increase the resources needed to design an inspection solution and, at worst, require resource intensive redesign of the structure. If the inspectability of the structure can be determined early in the design cycle, these challenging inspection scenarios can be avoided. The emergence of additive manufacturing has further compounded this problem by enabling the creation of highly optimized structures with no regard to inspection constraints. Design for inspection (DFI) offers a framework to integrate nondestructive evaluation (NDE) into the design process to alleviate the mechanisms that produce uninspectable designs. DFI is the concept of including inspectability in a multi-objective optimization framework so that it can be considered in parallel to other metrics such as mass and manufacturability. This allows rapid evaluation of the trade-off between design metrics to find solutions that meet the inspection needs of a particular material system, structural concept, or vehicle program. To enable DFI, there must be a system by which the inspectability of a structure can be measured. This system must be agile to produce results quickly, it must be versatile to work with the type of incomplete information one would encounter early in the design process (such as lack of inspection requirements), and it must be delivered in a form that is easily understood by designers. To meet this need, this presentation introduces the novel inspectability metric as a system to measure inspectability. The inspectability metric is a standardized, automation friendly procedure that uses simulations to determine inspectability. Along with guidelines to properly process designs and integrate with existing workflows, the inspectability metric provides a suite of simulation tests to interrogate the ability to find defects and the sensitivity to variability. The testing rubric is designed to maximize the coverage of the parameter space while minimizing the number of simulations needed. The inspectability metric has been in development in collaboration with industry partners to ensure compatibility with modern simulation tools and aerospace design workflows. In this study, we will demonstrate how the inspectability metric is able to determine the inspectability of multiple types of structures, including aerospace composites and additively manufactured parts. We will then show how the inspectability score can be plugged into existing design optimization tasks, such as structural sizing algorithms or design for manufacturing (DFM) frameworks.

Design for inspection↗
NASA NTRS1989

The formation of topological defects in phase transitions

It was argued, and fought through numerical work that the results of non-dynamical Monte Carlo computer simulations cannot be applied to describe the formation of topological defects when the correlation length at the Ginzburg temperature is significantly smaller than the horizon size. To test the current hypothesis that infinite strings at formation are essentially described by Brownian walks of size the correlation length at the Ginzburg temperature, fields at the Ginzburg temperature were equilibrated. Infinite structure do not exist in equilibrium for reasonable definitions of the Ginzburg temperature, and horizons must be included in a proper treatment. A phase transition, from small-scale to large-scale string or domain wall structure, is found to occur very close to the Ginzburg temperature, in agreement with recent work. The formation process of domain walls and global strings were investigated through the breaking of initially ordered states. To mimic conditions in the early Universe, cooling times are chosen so that horizons exist in the sample volume when topological structure formation occurs. The classical fields are evolved in real-time by the numerical solution of Langevin equations of motion on a three dimensional spatial lattice. The results indicate that it is possible for most of the string energy to be in small loops, rather than in long strings, at formation.

Hodges, Hardy M.↗
DOE OSTI2023

Athermal annealing of pre-existing defects in crystalline silicon

Systematic investigations of electronic energy loss (S e ) effects on pre-existing defects in crystalline silicon (Si) are crucial to provide reliance on the use of ionizing irradiation to anneal pre-existing defects, leading to successful implementation of this technology in the fabrication of Si-based devices. In this regard, the S e effects on nonequilibrium defect evolution in pre-damaged Si single crystals at 300 K has been investigated using intermediate-energy ions (12 MeV O and Si ions) that interact with the pre-damaged surface layers of Si mainly by ionization, except at the end of their range where the nuclear energy loss (S n ) is no longer negligible. Furthermore, under these irradiation conditions, experimental results and molecular dynamics simulations have revealed that pre-existing disorder in Si can be almost fully annealed by subsequent irradiation with intermediate-energy incident ions with S e values as low as 1.5–3.0 keV/nm. Selective annealing of pre-existing defect levels in Si at room temperature can be considered as an effective strategy to mediate the transient enhanced diffusion of dopants in Si. This approach is more desirable than the regular thermal annealing, which is not compatible with the processing requirements that fall below the typical thermal budget.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Electronic stopping in molecular dynamics simulations of cascades in 3C–SiC

Here, we investigate the effect of the electronic stopping power on defect production due to ion irradiation of cubic silicon carbide using molecular dynamics simulations. We simulate 20 keV and 30 keV Si and C ions, with and without the electronic energy loss. The results show that the electronic stopping effects are more profound in the case of C irradiation, where the ratio of the electronic energy loss S e to the nuclear energy loss S n is much larger compared to the ratio for Si ions. These findings indicate that this ratio plays a role in the effect of the electronic stopping on ion irradiation.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Crack nucleation from non-metallic inclusions in aluminum alloys described by peridynamics simulations

Conventional engineering methods oftentimes have challenges in the quantification of crack nucleation processes from manufacturing defects that are relevant for engineering component lifing. In this work, we present peridynamic simulation framework for the description of the crack nucleation process from cluster of non-metallic inclusions in aluminum alloys. Our non-local simulation framework characterizes crack nucleation process as multiple micro-crack nucleation events from individual inclusions, and eventually one micro-crack dominates. We define individual stages of the crack nucleation process, i.e., nucleation, micro-crack, technical, and crack initiation, that allow a quantification and meta model development of both the individual stages and the entire crack nucleation process.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Graph identification of proteins in tomograms ( GRIP‐Tomo )

Abstract In this study, we present a method of pattern mining based on network theory that enables the identification of protein structures or complexes from synthetic volume densities, without the knowledge of predefined templates or human biases for refinement. We hypothesized that the topological connectivity of protein structures is invariant, and they are distinctive for the purpose of protein identification from distorted data presented in volume densities. Three‐dimensional densities of a protein or a complex from simulated tomographic volumes were transformed into mathematical graphs as observables. We systematically introduced data distortion or defects such as missing fullness of data, the tumbling effect, and the missing wedge effect into the simulated volumes, and varied the distance cutoffs in pixels to capture the varying connectivity between the density cluster centroids in the presence of defects. A similarity score between the graphs from the simulated volumes and the graphs transformed from the physical protein structures in point data was calculated by comparing their network theory order parameters including node degrees, betweenness centrality, and graph densities. By capturing the essential topological features defining the heterogeneous morphologies of a network, we were able to accurately identify proteins and homo‐multimeric complexes from 10 topologically distinctive samples without realistic noise added. Our approach empowers future developments of tomogram processing by providing pattern mining with interpretability, to enable the classification of single‐domain protein native topologies as well as distinct single‐domain proteins from multimeric complexes within noisy volumes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Unveiling the complexity of nanodiamond structures

Understanding nanodiamond structures is of great scientific and practical interest. It has been a long-standing challenge to unravel the complexity underlying nanodiamond structures and to resolve the controversies surrounding their polymorphic forms. Here, we use transmission electron microscopy with high-resolution imaging, electron diffraction, multislice simulations, and other supplementary techniques to study the impacts of small sizes and defects on cubic diamond nanostructures. The experimental results show that common cubic diamond nanoparticles display the (200) forbidden reflections in their electron diffraction patterns, which makes them indistinguishable from new diamond (n-diamond). The multislice simulations demonstrate that cubic nanodiamonds smaller than 5 nm can present the d -spacing at 1.78 Å corresponding to the (200) forbidden reflections, and the relative intensity of these reflections increases as the particle size decreases. Our simulation results also reveal that defects, such as surface distortions, internal dislocations, and grain boundaries can also make the (200) forbidden reflections visible. These findings provide valuable insights into the diamond structural complexity at nanoscale, the impact of defects on nanodiamond structures, and the discovery of novel diamond structures.

36 MATERIALS SCIENCE↗
DOE OSTI2021

X-ray Spectroscopy Fingerprints of Pristine and Functionalized Graphene

In this work, we demonstrate how to identify and characterize the atomic structure of pristine and functionalized graphene materials from a combination of computational simulation of X-ray spectra, on the one hand, and computer-aided interpretation of experimental spectra, on the other. Despite the enormous scientific and industrial interest, the precise structure of these 2D materials remains under debate. As we show in this study, a wide range of model structures from pristine to heavily oxidized graphene can be studied and understood with the same approach. We move systematically from pristine to highly oxidized and defective computational models, and we compare the simulation results with experimental data. Comparison with experiments is valuable also the other way around; this method allows us to verify that the simulated models are close to the real samples, which in turn makes simulated structures amenable to several computational experiments. Our results provide ab initio semiquantitative information and a new platform for extended insight into the structure and chemical composition of graphene-based materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2013

Optical Strain and Crack-Detection Measurements on a Rotating Disk

The development of techniques for the in-situ measurement and structural health monitoring of the rotating components in gas turbine engines is of major interest to NASA. As part of this on-going effort, several experiments have been undertaken to develop methods for detecting cracks and measuring strain on rotating turbine engine like disks. Previous methods investigated have included the use of blade tip clearance sensors to detect the presence of cracks by monitoring the change in measured blade tip clearance and analyzing the combined disk-rotor system's vibration response. More recently, an experiment utilizing a novel optical Moiré based concept has been conducted on a subscale turbine engine disk to demonstrate a potential strain measurement and crack detection technique. Moiré patterns result from the overlap of two repetitive patterns with slightly different spacing. When this technique is applied to a rotating disk, it has the potential to allow for the detection of very small changes in spacing and radial growth in a rotating disk due to a flaw such as a crack. This investigation was a continuation of previous efforts undertaken in 2011 to 2012 to validate this optical concept. The initial demonstration attempted on a subscale turbine engine disk was inconclusive due to the minimal radial growth experienced by the disk during operation. For the present experiment a new subscale Aluminum disk was fabricated and improvements were made to the experimental setup to better demonstrate the technique. A circular reference pattern was laser etched onto a subscale engine disk and the disk was operated at speeds up to 12 000 rpm as a means of optically monitoring the Moiré created by the shift in patterns created by the radial growth due the presence of the simulated crack. Testing was first accomplished on a clean defect free disk as a means of acquiring baseline reference data. A notch was then machined in to the disk to simulate a crack and testing was repeated for the purposes of demonstrating the concept. Displacement data was acquired using external blade tip clearance and shaft displacement sensors as a means of confirming the optical data and for validating other sensor based crack detection techniques.

Woike, Mark↗
NASA NTRS2013

Optical Strain and Crack-Detection Measurements on a Rotating Disk

The development of techniques for the in-situ measurement and structural health monitoring of the rotating components in gas turbine engines is of major interest to NASA. As part of this on-going effort, several experiments have been undertaken to develop methods for detecting cracks and measuring strain on rotating turbine engine like disks. Previous methods investigated have included the use of blade tip clearance sensors to detect the presence of cracks by monitoring the change in measured blade tip clearance and analyzing the combined disk-rotor system's vibration response. More recently, an experiment utilizing a novel optical Moiré based concept has been conducted on a subscale turbine engine disk to demonstrate a potential strain measurement and crack detection technique. Moiré patterns result from the overlap of two repetitive patterns with slightly different spacing. When this technique is applied to a rotating disk, it has the potential to allow for the detection of very small changes in spacing and radial growth in a rotating disk due to a flaw such as a crack. This investigation was a continuation of previous efforts undertaken in 2011-2012 to validate this optical concept. The initial demonstration attempted on a subscale turbine engine disk was inconclusive due to the minimal radial growth experienced by the disk during operation. For the present experiment a new subscale Aluminum disk was fabricated and improvements were made to the experimental setup to better demonstrate the technique. A circular reference pattern was laser etched onto a subscale engine disk and the disk was operated at speeds up to 12 000 rpm as a means of optically monitoring the Moiré created by the shift in patterns created by the radial growth due the presence of the simulated crack. Testing was first accomplished on a clean defect free disk as a means of acquiring baseline reference data. A notch was then machined in to the disk to simulate a crack and testing was repeated for the purposes of demonstrating the concept. Displacement data was acquired using external blade tip clearance and shaft displacement sensors as a means of confirming the optical data and for validating other sensor based crack detection techniques.

Woike, Mark↗
NASA NTRS2008

An Uncertainty Structure Matrix for Models and Simulations

Software that is used for aerospace flight control and to display information to pilots and crew is expected to be correct and credible at all times. This type of software is typically developed under strict management processes, which are intended to reduce defects in the software product. However, modeling and simulation (M&S) software may exhibit varying degrees of correctness and credibility, depending on a large and complex set of factors. These factors include its intended use, the known physics and numerical approximations within the M&S, and the referent data set against which the M&S correctness is compared. The correctness and credibility of an M&S effort is closely correlated to the uncertainty management (UM) practices that are applied to the M&S effort. This paper describes an uncertainty structure matrix for M&S, which provides a set of objective descriptions for the possible states of UM practices within a given M&S effort. The columns in the uncertainty structure matrix contain UM elements or practices that are common across most M&S efforts, and the rows describe the potential levels of achievement in each of the elements. A practitioner can quickly look at the matrix to determine where an M&S effort falls based on a common set of UM practices that are described in absolute terms that can be applied to virtually any M&S effort. The matrix can also be used to plan those steps and resources that would be needed to improve the UM practices for a given M&S effort.

Green, Lawrence L.↗