Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Energetic material”

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.

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

At least 1,333 records · Page 74

Computer Simulation of Fracture in Aerogels

Aerogels are of interest to the aerospace community primarily for their thermal properties, notably their low thermal conductivities. While the gels are typically fragile, recent advances in the application of conformal polymer layers to these gels has made them potentially useful as lightweight structural materials as well. In this work, we investigate the strength and fracture behavior of silica aerogels using a molecular statics-based computer simulation technique. The gels' structure is simulated via a Diffusion Limited Cluster Aggregation (DLCA) algorithm, which produces fractal structures representing experimentally observed aggregates of so-called secondary particles, themselves composed of amorphous silica primary particles an order of magnitude smaller. We have performed multi-length-scale simulations of fracture in silica aerogels, in which the interaction b e e n two secondary particles is assumed to be described by a Morse pair potential parameterized such that the potential range is much smaller than the secondary particle size. These Morse parameters are obtained by atomistic simulation of models of the experimentally-observed amorphous silica "bridges," with the fracture behavior of these bridges modeled via molecular statics using a Morse/Coulomb potential for silica. We consider the energetics of the fracture, and compare qualitative features of low-and high-density gel fracture.

Good, Brian S.↗

Understanding initial zeolite oligomerization steps with first principles calculations

Zeolites are porous aluminosilicate materials that find various applications in the chemical industry in separations, catalysis, ion exchange, and so forth. However, despite their widespread use, the reaction mechanisms occurring during zeolite growth are still unclear. In the study, we use density functional theory calculations to gain insights into the thermodynamics of oligomerization, which constitute the initial steps of zeolite growth. By taking into consideration solvent and temperature effects, our results demonstrate that the growth of aluminosilicate systems is significantly more exothermic than their pure silicate counterparts. Under pH neutral conditions, water prefers to dissociate on the early-growth-stage aluminosilicate complexes rather than desorb, thus generating potential Brønsted acid sites on the oligomers. Additionally, (alumino)silicate growth pathways are evaluated in the presence of Na + cation, as well as the Ca 2+ cation for the pure silicate pathway. The presence of cations increases the exothermicity of growth, with Ca 2+ exhibiting the most energetically favorable growth environment for the silicate systems. Importantly, we demonstrate through reaction extent analysis that the presence of cations modulates the speciation of the formed oligomers, with Na + favoring linear species in addition to the generally preferred cyclic ones. Overall, this work provides a fundamental understanding of the thermodynamics of complex reaction paths that occur during early stages of zeolite growth and suggests that the initial growth steps can have significant impact on the final zeolite structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Crystallographic Mapping and Tuning of Water Adsorption in Metal–Organic Frameworks Featuring Distinct Open Metal Sites

Crucial steps toward designing water sorption materials and fine-tuning their properties for specific applications include precise identification of adsorption sites and establishment of rigorous molecular-level insight into the water adsorption process. We report stepwise crystallographic mapping and DFT computations of adsorbed water molecules in ALP-MOF-1, a metal-organic framework decorated with distinct open metal sites and carbonyl functional groups that serve as water anchoring sites for seeding the nucleation of a complex water network. Identification of an unusual water adsorption step in ALP-MOF-1 motivated the tuning of metal ion composition to carefully adjust water uptake. These studies provide direct evidence that the identity of the open metal sites in MOFs can dramatically affect water adsorption behavior between 0 and ~20% RH and that multiple proximal water anchoring sites along the MOF skeleton facilitate water uptake steps which could be potentially useful for applications requiring rapid and energetically facile water sorption.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Can the Rate of a Catalytic Turnover Be Altered by Ligands in the Absence of Direct Binding Interactions?

Second sphere coordination effects ubiquitous in enzymatic catalysis occur through direct interactions, either covalent or non-covalent, with reaction intermediates and transition states. Here, we present herein evidence of indirect second sphere coordination effects in which ligation of water/alkanols far removed from the primary coordination sphere of the active site nevertheless alter energetic landscapes within catalytic redox cycles in the absence of direct physicochemical interactions with surface species mediating catalytic turnovers. Density functional theory, in situ X-ray absorption and infrared spectroscopy, and a wide array of steady-state and transient CO oxidation rate data suggest that the presence of peripheral water renders oxidation half-cycles within two-electron redox cycles over μ m -oxo-bridged trimers in MIL-100(M) more kinetically demanding. Communication between ligated water and the active site appears to occur through the Fe-O-Fe backbone, as inferred from spin density variations on the central μ m -oxygen 'junction'. Evidence is provided for the generality of these second sphere effects in that they influence different types of redox half-cycles or metals, and can be amplified or attenuated through choice of coordinating ligand. Specifically in the case of MIL-100(M) materials, the Cr isostructure can be made to kinetically mimic the Fe variant by disproportionately hindering oxidation half-cycles relative to the reduction half-cycles. Kinetic and spectroscopic inferences presented here significantly expand both the conceptual definition of second sphere effects as well as the palette of synthetic levers available for tuning catalytic redox performance through chemical ligation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Terrestrial Sources of X-Ray Radiation and Their Effects on NASA Flight Hardware

X-rays are an energetic and penetrating form of ionizing electromagnetic radiation, which can degrade NASA flight hardware. The main concern posed by such radiation is degradation of active electronic devices and, in some cases, diodes. Non-electronic components are only damaged at doses that far exceed the point where any electronic device would be destroyed. For the purposes of this document, flight hardware can be taken to mean an entire instrument, the flight electronics within the instrument or the individual microelectronic devices in the flight electronics. This document will discuss and describe the ways in which NASA flight hardware might be exposed to x-rays, what is and isn't a concern, and how to tell the difference. First, we must understand what components in flight hardware may be vulnerable to degradation or failure as a result of being exposed to ionizing radiation, such as x-rays. As stated above, bulk materials (structural metals, plastics, etc.) are generally only affected by ionizing radiation at very high dose levels. Likewise, passive electronic components (e.g. resistors, capacitors, most diodes) are strongly resistant to exposure to x-rays, except at very high doses. The main concerns arise when active components, that is, components like discrete transistors and microelectronic devices, are exposed to ionizing radiation. Active components are designed to respond to minute changes in currents and voltages in the circuit. As such, it is not surprising that exposure to ionizing radiation, which creates ionized and therefore electrically active particles, may degrade the way the hardware performs. For the most part, the mechanism for this degradation is trapping of the charges generated by ionizing radiation by defects in dielectric materials in the hardware. As such, the degree of damage is a function of both the quantity of ionizing radiation exposure and the physical characteristics of the hardware itself. The metric that describes the level of exposure to ionizing radiation is total ionizing dose (TID). The unit of TID is the rad, which is defined as 100 ergs absorbed per gram of material. Dose can be expressed in other units, for example grays (gy), where 1 gy = 100 rads. The actual fluence of radiation needed to deliver a rad depends on the absorbing material, so units of dose are usually stated in reference to the material of interest. That is, for microelectronic devices, the unit of dose is generally rad (Si) or rad (SiO2). However, the definition of absorbed dose in this fashion has the advantage that the type of radiation causing the ionization can be normalized so that a realistic and adequate comparison can be made. The sensitivity of microelectronic parts to TID varies over many orders of magnitude. (Note: Doses to humans are typically expressed in rems-or roentgen-equivalent-man-which measures tissue damage, and depends on the type of radiation, as well as the dose in rads.) Thus far, the "softest" parts tested at NASA showed damage at 500 rads (Si), while parts that are radiation-hardened by design can remain functional to doses on the order of 107 rads (Si). This broad range of sensitivity highlights one of the most important considerations when considering the effects of radiation on electronic parts: In order to determine whether a radiation exposure is a concern for a particular part, one must understand the technologies used in the part and their vulnerabilities to TID damage. A NASA radiation expert should be consulted to obtain such information.

X-ray↗

Evaluation of the interfacial bonding strength between hafnia and silica layers deposited by electron-beam evaporation

Factors contributing to the mechanical strength of multilayer optical coatings involving alternating layers of electron-beam evaporated hafnia and silica is investigated. It is observed that upon rupture resulting from nanosecond laser damage, fragments consisting of layer pairs are produced. These pairs are formed as a result of a strong asymmetry in adhesion strength between interfaces, leading to preferential delamination at interfaces where silica is deposited on hafnia, and not the reverse, despite the fact that both interface types consist of the same pair of materials. The observed disparity in adhesion strength was further studied using nanomechanical scratch tests, revealing loads at which fracture occurs, and fracture morphology, both of which are highly dependent on deposition order. Based on these measurements, along with the morphological analysis of the nanostructure of the coatings, we conclude that the surface microstructure in each coating layer affects its adhesion strength with the succeeding layer. The findings outlined here are particularly relevant to the production of large aperture, high-performance optics designed for use in next-generation lasers.

adhesion strength↗

High speed laser-induced refractive index change in ophthalmic HEMA hydrogel using a line focus

Laser-induced refractive index change (LIRIC) techniques typically focus femtosecond laser pulses to a tight spot to achieve the high intensities required to alter ophthalmic materials. A line-focus implementation using 800 nm pulses at 1 kHz repetition rate has been shown to greatly increase the effective writing speed of the process, but the high pulse energies used led to nonlinear propagation effects, presenting challenges for the fabrication of ophthalmic correctors. By taking advantage of the lower effective order of multiphoton absorption for 514 nm pulses, power levels may be reduced, allowing overlapped pulse writing. We demonstrate that this allows high-quality phase bars and devices to be made at high speeds.

Manning, Zachary A. [University of Rochester, NY (↗

Relict drainages, conical hills, and the eolian veneer in southwest Egypt - Applications to Mars

The fluvial and mass wasting origin of the particles in the eolian deposits, the segregation of these materials on the basis of grain size, and the migration of those particles capable of saltation to areas of accumulation in lowland basins of the Sahara are suggested as analogs for the formation and accumulation of 'sand' sheets and dunes on the northern plains and in the polar erg on Mars. Outliers of the Martian plateau in the fretted terrain are seen as having been dissected, at least initially, by channels whose upstream portions are incised in the uplands. The Martian 'wadis' possess many geomorphic peculiarities similar to those of the Gilf (Gilf Kebir Plateau, southwest Egypt) wadis, and like the Egyptian features they have been attributed to mass wasting. Even though basal sapping and removal of debris by wind have almost certainly modified the Martian features, their deep incision in the plateau and their inferred northward extensions in the northern plains are thought to require not only initial downcutting by fairly energetic streams but also prolonged and long-distance flow of water.

Breed, C. S.↗

The many faces of θ' -Al 2 Cu precipitates: Energetics of pristine and solute segregated Al/ θ' semi-coherent interfaces

θ'-Al 2 Cu precipitates in Al-Cu alloys have various distorted octagon shapes, which can be explained by the competition between {100} and {110} type semi-coherent interfaces with the Al matrix. While most prior studies on the semi-coherent Al/θ' interfaces have focused on the {100} orientation, little is known about the {110} interface. We have investigated the energetics of pristine and solute-segregated {110} semi-coherent Al/θ' interfaces with advanced characterization and first-principles studies. We report interfacial, strain, and solute segregation energetics of the {110} Al/θ' semi-coherent interface for 39 elements and compared them with previously reported values of the {100} interface. We discuss the atomic features and atomic local structures to identify similarities and differences between the two types of Al/θ' semi-coherent interfaces. Here, the isotropy in pristine Al/θ' semi-coherent interfacial energy and the anisotropy resulting from solute segregation provide insight into the formation of different types of θ' precipitate “faces” reported in the literature.

36 MATERIALS SCIENCE↗

Quantum Monte Carlo Approaches to Na Intercalation on Bilayer Graphene

We have performed Quantum Monte Carlo (QMC) simulations on Na-intercalated bilayer graphene to study the evolution of electronic and optical properties upon Na intercalation into hard carbon layers. The objective was to model the optimal configuration of Na intercalation into a hard carbon matrix containing graphene regions. Our study showed that Na intercalation can be energetically stabilized at large interlayer distances (over 6 Å) in both AA- and AB-stacked bilayer graphene. In the QMC results, we found a significant band gap opening at the equilibrium interlayer distance of Na-intercalated bilayer graphene, while corresponding density functional theory (DFT) results showed no gap. This difference between DFT and QMC results indicates that the gap opening induced by Na intercalation into a hard carbon is underestimated within the DFT framework. In addition, a zigzag configuration of Na atoms was found to be energetically stable at interlayer distances up to 10 Å, leading us to predict the existence of a local minimum of Na intercalation at large interlayer distance. These computation and modeling results can provide guidance on how to synthesize and optimize hard carbon with bilayer graphene regions that permit a zigzag intercalation configuration that will maximize and stabilize sodium hosting.

Binding energy↗

The local ordering of polar solvents around crystalline carbon nitride nanosheets in solution

The crystalline graphitic carbon nitride, poly-triazine imide (PTI) is highly unusual among layered materials since it is spontaneously soluble in aprotic, polar solvents including dimethylformamide (DMF). The PTI material consists of layers of carbon nitride intercalated with LiBr. When dissolved, the resulting solutions consist of dissolved, luminescent single to multilayer nanosheets of around 60–125 nm in diameter and Li+ and Br- ions originating from the intercalating salt. To understand this unique solubility, the structure of these solutions has been investigated by high-energy X-ray and neutron diffraction. Although the diffraction patterns are dominated by inter-solvent correlations there are clear differences between the X-ray diffraction data of the PTI solution and the solvent in the 4–6 Å -1 range, with real space differences persisting to at least 10 Å. Structural modelling using both neutron and X-ray datasets as a constraint reveal the formation of distinct, dense solvation shells surrounding the nanoparticles with a layer of Br - close to the PTI-solvent interface. This solvent ordering provides a configuration that is energetically favourable underpinning thermodynamically driven PTI dissolution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Neuronal Plasma Membranes as Supramolecular Assemblies for Biological Memory

Biological memory is the ability to develop, retain, and retrieve information over time. Currently, it is widely accepted that memories are stored in synapses (i.e., connections between brain cells throughout the brain) through a process known as synaptic plasticity, which leads to either long-term potentiation (LTP) or long-term depression (LTD). However, the strengthening (LTP) and weakening (LTD) of synapses involve post-translational modifications to neural networks requiring de novo gene expression, a lengthy and energetically expensive process. Recently, we observed that lipid bilayers in the absence of peptides/proteins are capable of LTP, not unlike what has been observed in mammals and birds. As such, this finding has prompted us to postulate that the lipid bilayer provides a good model for understanding the molecular basis of biological memory. Here, in this article, we discuss the status, challenges, and opportunities of neuronal plasma membranes as structures for biological memory and learning, therapeutic targets for various brain disorders, and platforms for neural network developments.

59 BASIC BIOLOGICAL SCIENCES↗

Impact of amorphous pockets on displacement damage evolution in silicon

Silicon has long been known to exhibit amorphization in response to heavy particle bombardment. For doses below the total amorphization threshold, partial amorphization is observed in the form of scattered amorphous pockets. While extensive research has gone into modeling the formation and evolution of amorphous pockets in response to irradiation, no studies yet investigate their impact on the evolution of other damage such as interstitial supersaturation and clustering. In this study, we survey the impact of amorphous pockets on defect evolution in silicon when treated as static sinks. MD is first used to show that amorphous pockets provide energetically favorable sites for point defects relative to the crystalline bulk, supporting the hypothesis that they act as sinks. A 0-D cluster dynamics model is then constructed, taking an interstitial clustering model from the literature and including amorphous pockets as a sink species. We conduct our survey for temperatures between 30 and 400 °C and sink strengths between 1 to 6 x 10 10 cm −2 . Both implantation- and radiation-induced damage states are investigated using interstitial and vacancy concentrations as initial condition variables. We find that, due to the differing migration rates of the interstitial and the vacancy, amorphous pockets have a non-monotonic impact on the final damage state depending on the effective sink strength of the amorphous pockets, resulting in increased damage formation in regimes of intermediate amorphization. In conclusion, this result emphasizes the important role of amorphous pockets in governing the evolution of damage in partially amorphized crystalline materials.

36 MATERIALS SCIENCE↗

Prediction and Measurement of X-Ray Spectral and Intensity Distributions from Low Energy Electron Impact Sources

In-vacuum electron beam welding is a technology that NASA considered as a joining technique for manufacture of space structures. The interaction of energetic electrons with metal produces x-rays. The radiation exposure to astronauts performing the in-vacuum electron beam welding must be characterized and minimized to insure safe operating conditions. This investigation characterized the x-ray environment due to operation of an in-vacuum electron beam welding tool. NASA, in a joint venture with the Russian Space Agency, was scheduled to perform a series of welding in space experiments on board the United States Space Shuttle. This series of experiments was named the International Space Welding Experiment (ISWE). The hardware associated with the ISWE was leased to NASA, by the Paton Welding Institute (PWI) in Ukraine, for ground based welding experiments in preparation for flight. Two tests were scheduled, using the ISWE electron beam welding tool, to characterize the radiation exposure to an astronaut during the operation of the ISWE. These radiation exposure tests consisted of Thermoluminescence Dosimeters (TLD's) shielded with material currently used by astronauts during Extra Vehicular Activities (EVA) and exposed to x-ray radiation generated by operation of an in-vacuum electron beam welding tool. This investigation was the first known application of TLD's to measure absorbed dose from x-rays of energy less than 10 KeV. The ISWE hardware was returned to Ukraine before the issue of adequate shielding for the astronauts was verified. Therefore, alternate experimental and analytical methods were developed to measure and predict the x-ray spectral and intensity distribution generated by electron impact with metal. These x-ray spectra were used to calculate the absorbed radiation dose to astronauts. These absorbed dose values were compared to TLD measurements obtained during actual operation of the in-vacuum electron beam welding tool. The calculated absorbed dose values were found to be in good agreement with the TLD values.

Edwards, David L.↗

Overview of Atmospheric Ionizing Radiation (AIR) Research: SST - Present

The Supersonic Transport (SST) program, proposed in 1961, first raised concern for the exposure of pregnant occupants by solar energetic particles (SEP), and neutrons were suspected to have a main role in particle propagation deep into the atmosphere. An eight-year flight program confirmed the role of SEP as a significant hazard and of the neutrons as contributing over half of the galactic cosmic ray (GCR) exposures, with the largest contribution from neutrons above 10 MeV. The FAA Advisory Committee on the Radiobiological Aspects of the SST provided operational requirements. The more recent (1990) lowering of recommended exposure limits by the International Commission on Radiological Protection with the classification of aircrew as "radiation workers" renewed interest in GCR background exposures at commercial flight altitudes and stimulated epidemiological studies in Europe, Japan, Canada and the USA. The proposed development of a High Speed Civil Transport (HSCT) required validation of the role of high-energy neutrons, and this resulted in ER-2 flights at solar minimum (June 1997) and studies on effects of aircraft materials on interior exposures. Recent evaluation of health outcomes of DOE nuclear workers resulted in legislation for health compensation in year 2000 and recent European aircrew epidemiological studies of health outcomes bring renewed interest in aircraft radiation exposures. As improved radiation models become available, it is imperative that a corresponding epidemiological program of US aircrew be implemented.

Wilson, J. W.↗

Summary of Atmospheric Ionizing AIR Research: SST-Present

The Supersonic Transport (SST) program, proposed in 1961, first raised concern for the exposure of pregnant occupants by solar energetic particles (SEP), and neutrons were suspected to have a main role in particle propagation deep into the atmosphere. An eight-year flight program confirmed the role of SEP as a significant hazard and of the neutrons as contributing over half of the galactic cosmic ray (GCR) exposures, with the largest contribution from neutrons above 10 MeV. The FAA Advisory Committee on the Radiobiological Aspects of the SST provided operational requirements. The more recent lowering of the radiation exposure limits by the International Commission on Radiological Protection with the classification of aircrew as radiation workers renewed interest in GCR background exposures at commercial flight altitudes and stimulated epidemiological studies in Europe, Japan, Canada and the USA. The proposed development of a High Speed Civil Transport (HSCT) required validation of the role of high-energy neutrons, and this resulted in ER-2 flights at solar minimum (June 1997) and studies on effects of aircraft materials on interior exposures. Recent evaluation of health outcomes of DOE nuclear workers resulted in legislation for health compensation in year 2000 and recent European aircrew epidemiological studies of health outcomes bring renewed interest in aircraft radiation exposures. As improved radiation models become available, it is imperative that a corresponding epidemiological program of US aircrew be implemented.

Wilson, J. W.↗

Microstructure evolution during near- T g annealing and its effect on shear banding in model alloys

By performing extensive molecular dynamics simulations, we investigate herein the deformation behavior in A l 90 S m 10 and C u 64.5 Z r 35.5 alloys after elongated isothermal annealing in the vicinity of the glass-transition temperature ( T g ). Different microstructural response to the annealing process was observed: A l 90 S m 10 maintains the glassy structure with improved energetic stability, enhanced short-range order (SRO), and a more pronounced spatial network that extends beyond the first atomic shell, while C u 64.5 Z r 35.5 forms nanocrystalline Laves C u 2 Zr phases. Shear banding occurs in both annealed systems under shear loading. For A l 90 S m 10 , the spatial network formed by the local clusters characterizing the SRO of the system is significantly weakened but remains appreciable in the shear band. In contrast, the crystalline ordering in the C u 64.5 Z r 35.5 is completely destroyed during shear banding. Consequently, while displaying higher yield strength, the annealed C u 64.5 Z r 35.5 sample appears to be less ductile. By carefully examining the effect of microstructures on the structural ordering in the shear band and the consequent mechanical response, our work contributes to a better understanding of the deformation mechanism of amorphous alloys as compared with that in crystalline materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Dirac Node Pinning from Dzyaloshinskii-Moriya Interactions in a Kagome Spin Liquid

Recent experiments on the Kagome spin liquid candidate material YCu 3 ⁢(OH) 6 ⁢Br 2 ⁢[Br 1−𝑦 ⁢(OH) 𝑦 ] suggest the presence of Dirac fermionic spinons near the magnetization plateau at 1/9. Theories suggest that the spinons are charge neutral spin-1/2 excitations, in a 2⁢𝜋/3 flux, which triples the unit cell. Generally a gap is expected, and there is no symmetry protection for the Dirac nodes in this system. The question arises as to what causes the nodes and stabilizes them. In this work, we propose a node-creation and node-pinning mechanism driven by Dzyaloshinskii-Moriya (DM) interactions. Employing Gutzwiller-projected variational Monte Carlo calculations, we demonstrate that DM interactions induce a band closing phase transition in the spinon spectrum. There is a change in the Chern number when the bands are inverted. Together with the DM-generated internal gauge flux, the coupling to the spinon orbital magnetization counteracts the band reopening. Furthermore, this interplay energetically pins the Dirac nodes over a range of parameters, resulting in a pinning mechanism distinct from the usual one from symmetry protection.

Kagome lattice↗