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At least 1,099 records · Page 61
All sourcesNASA NTRSDOE OSTI
NASA NTRS1986

Evidence for intrinsically asymmetrical radio structure in the nucleus of NGC 6251

High dynamic range VLBI hybrid maps of the nucleus of NGC 6251 at 18 cm have been made in order to study its structure. The maps are consistent with a simple two-sided relativistic beaming model of the nucleus only if the radio axis is aligned within 10 deg of the line of sight and the flow velocity in the two jets is greater than 0.7c. This implies an unreasonably large physical size for the extended radio emission associated with this galaxy. The most plausible alternative explanation is that both jets are transporting energy to the radio lobes continuously, but that the counterjet is much less efficient at converting a fraction of this energy into radio emission than the brighter jet is.

Jones, Dayton L.↗
NASA NTRS2004

Fluorescent Approaches to High Throughput Crystallography

X-ray crystallography remains the primary method for determining the structure of macromolecules. The first requirement is to have crystals, and obtaining them is often the rate-limiting step. The numbers of crystallization trials that are set up for any one protein for structural genomics, and the rate at which they are being set up, now overwhelm the ability for strictly human analysis of the results. Automated analysis methods are now being implemented with varying degrees of success, but these typically cannot reliably extract intermediate results. By covalently modifying a subpopulation, less than or = 1%, of a macromolecule solution with a fluorescent probe, the labeled material will add to a growing crystal as a microheterogeneous growth unit. Labeling procedures can be readily incorporated into the final stages of a macromolecules purification. The covalently attached probe will concentrate in the crystal relative to the solution, and under fluorescent illumination the crystals will show up as bright objects against a dark background. As crystalline packing is more dense than amorphous precipitate, the fluorescence intensity can be used as a guide in distinguishing different types of precipitated phases, even in the absence of obvious crystalline features, widening the available potential lead conditions in the absence of clear "bits." Non-protein structures, such as salt crystals, will not incorporate the probe and will not show up under fluorescent illumination. Also, brightly fluorescent crystals are readily found against less fluorescent precipitated phases, which under white light illumination may serve to obscure the crystals. Automated image analysis to find crystals should be greatly facilitated, without having to first define crystallization drop boundaries and by having the protein or protein structures all that show up. The trace fluorescently labeled crystals will also emit with sufficient intensity to aid in the automation of crystal alignment using relatively low cost optics, further increasing throughput at synchrotrons. This presentation will focus on the methodology for fluorescent labeling, the crystallization results, and the effects of the trace labeling on the crystal quality.

Minamitani, Elizabeth Forsythe↗
NASA NTRS2004

Fluorescent Approaches to High Throughput Crystallography

X-ray crystallography remains the primary method for determining the structure of macromolecules. The first requirement is to have crystals, and obtaining them is often the rate-limiting step. The numbers of crystallization trials that are set up for any one protein for structural genomics, and the rate at which they are being set up, now overwhelm the ability for strictly human analysis of the results. Automated analysis methods are now being implemented with varying degrees of success, but these typically can not reliably extract intermediate results. By covalently modifying a subpopulation, less than or = 1%, of a macromolecule solution with a fluorescent probe, the labeled material will add to a growing crystal as a microheterogeneous growth unit. Labeling procedures can be readily incorporated into the final stages of purification. The covalently attached probe will concentrate in the crystal relative to the solution, and under fluorescent illumination the crystals show up as bright objects against a dark background. As crystalline packing is more dense than amorphous precipitate, the fluorescence intensity can be used as a guide in distinguishing different types of precipitated phases, even in the absence of obvious crystalline features, widening the available potential lead conditions in the absence of clear "hits." Non-protein structures, such as salt crystals, will not incorporate the probe and will not show up under fluorescent illumination. Also, brightly fluorescent crystals are readily found against less fluorescent precipitated phases, which under white light illumination may serve to obscure the crystals. Automated image analysis to find crystals should be greatly facilitated, without having to first define crystallization drop boundaries and by having the protein or protein structures all that show up. The trace fluorescently labeled crystals will also emit with sufficient intensity to aid in the automation of crystal alignment using relatively low cost optics, further increasing throughput at synchrotrons. This presentation will focus on the methodology for fluorescent labeling, the crystallization results, and the effects of the trace labeling on the crystal quality.

Pusey, Marc L.↗
NASA NTRS2005

Fluorescent Approaches to High Throughput Crystallography

X-ray crystallography remains the primary method for determining the structure of macromolecules. The first requirement is to have crystals, and obtaining them is often the rate-limiting step. The numbers of crystallization trials that are set up for any one protein for structural genomics, and the rate at which they are being set up, now overwhelm the ability for strictly human analysis of the results. Automated analysis methods are now being implemented with varying degrees of success, but these typically cannot reliably extract intermediate results. By covalently modifying a subpopulation, 51%, of a macromolecule solution with a fluorescent probe, the labeled material will add to a growing crystal as a microheterogeneous growth unit. Labeling procedures can be readily incorporated into the final stages of purification. The covalently attached probe will concentrate in the crystal relative to the solution, and under fluorescent illumination the crystals show up as bright objects against a dark background. As crystalline packing is more dense than amorphous precipitate, the fluorescence intensity can be used as a guide in distinguishing different types of precipitated phases, even in the absence of obvious crystalline features, widening the available potential lead conditions in the absence of clear hits. Non-protein structures, such as salt crystals, will not incorporate the probe and will not show up under fluorescent illumination. Also, brightly fluorescent crystals are readily found against less fluorescent precipitated phases, which under white light illumination may serve to obscure the crystals. Automated image analysis to find crystals should be greatly facilitated, without having to first define crystallization drop boundaries and by having the protein or protein structures all that show up. The trace fluorescently labeled crystals will also emit with sufficient intensity to aid in the automation of crystal alignment using relatively low cost optics, further increasing throughput at synchrotrons. This presentation will focus on the methodology for fluorescent labeling, the crystallization results, and the effects of the trace labeling on the crystal quality.

Pusey, Marc L.↗
NASA NTRS2005

Fluorescent Approaches to High Throughput Crystallography

X-ray crystallography remains the primary method for determining the structure of macromolecules. The first requirement is to have crystals, and obtaining them is often the rate-limiting step. The numbers of crystallization trials that are set up for any one protein for structural genomics, and the rate at which they are being set up, now overwhelm the ability for strictly human analysis of the results. Automated analysis methods are now being implemented with varying degrees of success, but these typically cannot reliably extract intermediate results. By covalently modifying a subpopulation, less than or = 1 %, of a macromolecule solution with a fluorescent probe, the labeled material will add to a growing crystal as a microheterogeneous growth unit. Labeling procedures can be readily incorporated into the final stages of purification. The covalently attached probe will concentrate in the crystal relative to the solution, and under fluorescent illumination the crystals show up as bright objects against a dark background. As crystalline packing is more dense than amorphous precipitate, the fluorescence intensity can be used as a guide in distinguishing different types of precipitated phases, even in the absence of obvious crystalline features, widening the available potential lead conditions in the absence of clear "hits." Non-protein structures, such as salt crystals, will not incorporate the probe and will not show up under fluorescent illumination. Also, brightly fluorescent crystals are readily found against less fluorescent precipitated phases, which under white light illumination may serve to obscure the crystals. Automated image analysis to find crystals should be greatly facilitated, without having to first define crystallization drop boundaries and by having the protein or protein structures all that show up. The trace fluorescently labeled crystals will also emit with sufficient intensity to aid in the automation of crystal alignment using relatively low cost optics, further increasing throughput at synchrotrons. Preliminary experiments show that the presence of the fluorescent probe does not affect the nucleation process or the quality of the X-ray data obtained.

Pusey, Marc L.↗
NASA NTRS2008

Pattern-Recognition System for Approaching a Known Target

A closed-loop pattern-recognition system is designed to provide guidance for maneuvering a small exploratory robotic vehicle (rover) on Mars to return to a landed spacecraft to deliver soil and rock samples that the spacecraft would subsequently bring back to Earth. The system could be adapted to terrestrial use in guiding mobile robots to approach known structures that humans could not approach safely, for such purposes as reconnaissance in military or law-enforcement applications, terrestrial scientific exploration, and removal of explosive or other hazardous items. The system has been demonstrated in experiments in which the Field Integrated Design and Operations (FIDO) rover (a prototype Mars rover equipped with a video camera for guidance) is made to return to a mockup of Mars-lander spacecraft. The FIDO rover camera autonomously acquires an image of the lander from a distance of 125 m in an outdoor environment. Then under guidance by an algorithm that performs fusion of multiple line and texture features in digitized images acquired by the camera, the rover traverses the intervening terrain, using features derived from images of the lander truss structure. Then by use of precise pattern matching for determining the position and orientation of the rover relative to the lander, the rover aligns itself with the bottom of ramps extending from the lander, in preparation for climbing the ramps to deliver samples to the lander. The most innovative aspect of the system is a set of pattern-recognition algorithms that govern a three-phase visual-guidance sequence for approaching the lander. During the first phase, a multifeature fusion algorithm integrates the outputs of a horizontal-line-detection algorithm and a wavelet-transform-based visual-area-of-interest algorithm for detecting the lander from a significant distance. The horizontal-line-detection algorithm is used to determine candidate lander locations based on detection of a horizontal deck that is part of the lander.

Huntsberger, Terrance↗
NASA NTRS2019

BioMoSS: Biocidal MoS2 for Disinfection of Spacecraft Potable Water Systems

It has been reported in the literature that few-layered, vertically-aligned molybdenum disulfide (FLV-MoS2) can produce biocidal agents for water disinfection with great effectiveness under visible light excitation. The nano-structure, with limited layers and small domain size increases the band gap of the MoS2 in the visible region such that visible light can be used to drive the production of reactive oxygen species (ROS) for biocidal control. This paper will present the BioMoSS (biocidal MoS2) for space applications concept and present initial results of the investigation into turning the FLV-MoS2 into a viable biocidal system.

Delzeit, Lance↗
NASA NTRS2024

Filament Wound Composite Analysis Using the NASA Multiscale Analysis Tool (NASMAT) and Finite Element Analysis

Fiber reinforced composite materials, owing to their tailorable thermomechanical and functional properties, allow one to produce a structure that is stronger, stiffer, and lighter than its metal counterpart while performing the same function, yielding a more efficient structure. This not only allows for the improvement of current technologies like aircraft structures, but also enables new technologies like gaseous hydrogen storage for mobility applications, which are otherwise impractical when manufactured using traditional metals due to weight and space restrictions or material embrittlement. However, the use of composites imposes greater design and manufacturing challenges on an engineer, since they are heterogenous, having a distinct structure across multiple length scale, behave generally anisotropically at the structural level and require complex manufacturing and processing methods. Capturing this complex behavior requires detailed numerical simulations, including the modeling of microstructural features like undulations, voids, and fiber alignment. In this paper, multiple repeating unit cells (RUCs), representing filament wound composites, are developed (via a script provided in the Appendix) and analyzed. The refinement of these RUCs is varied, and the analyses are performed using both the Abaqus finite element software and the NASA Multiscale Analysis Tool (NASMAT). A study is undertaken to compare the predicted effective elastic properties of the wound RUC to a laminate representation of the wound RUC, which neglects the undulations. Additionally, two different sets of periodic boundary conditions (PBCs) have been examined. One approximates the real boundary conditions using a standard approach and the other represents the PBCs exactly through the use of an offset. Lastly, a comparison of the local elastic stress fields is made among the models and approaches. Since wound structures are often approximated as laminated structures, it is important to understand the degree to which this assumption is valid, namely by first comparing the elastic constants and local elastic fields. This will provide, on the one hand, information concerning the bulk mechanical behavior and, on the other hand, insights concerning local load distributions and likely damage initiation sites.

Composites↗
NASA NTRS1988

Plasma electrons as tracers of distant magnetotail structure - ISEE-3

This paper compares the electron spectra and phase space densities measured concurrently by ISEE-3 at 200 R(E), with those measured by DMSP at low altitudes. The field-aligned lobe electron phase space densities above 200 eV at ISEE were found to agree well with the DMSP-measured polar rain phase space densities near the polar cap; the spectral slopes above 200 eV were also similar. Below 100-200 eV, a thermal electron population was measured by ISEE in the distant tail, which arose from local entry of plasma through the distant magnetopause, which is not present at DMSP altitudes. These data show that the suprathermal tail lobe electrons are essentially a test particle population which can move freely along field lines to form polar rain; in contrast, the thermal electrons are bound to the tailward-flowing lobe ion population far down the tail and, thus, cannot reach the polar cap regions.

Baker, D. N.↗
NASA NTRS1991

Rigid lightweight optical bench for a spaceborne FUV spatial heterodyne interferometer

Requirements for spaceflight optical instruments usually dictate that for the structures be rigid, lightweight, and thermally stable. In addition, for interferometric far ultraviolet (FUV) spectrometers, the requirements for torsional deflection are more severe than with conventional spectrometers. To meet the challenge for rigid and lightweight optical instruments, this paper explores the design of a high-stiffness structure for the support of an FUV spatial heterodyne interferometer where the torsional deflection of the instrument is on the order of 10 arc seconds. The structure is based on use of a thin, hollow section beam with weight-relieving between optical elements. The design also uses a modular and self-contained positioning mechanism that is removed after final optical alignment. Several specific material properties are presented as criteria for material selection. The parameters which affect the particular design requirements are identified with respect to the desired material properties and physical design features. Although large thin sections are susceptible to thermal gradients, this could be minimized by a trade-off for weight, where adequate margin exists. This paper describes the preliminary design for the structure and presents an analysis to verify compliance with the requirements.

Tom, James L.↗
DOE OSTI2023

Adjoint Waveform Tomography for Crustal and Upper Mantle Structure the Middle East and Southwest Asia for Improved Waveform Simulations Using Openly Available Broadband Data

We present a new model of radially anisotropic seismic wavespeeds for the crust and upper mantle of a broad region of the Middle East and Southwest Asia (MESWA) derived from adjoint waveform tomography. We inverted waveforms from 192 Global Centroid Moment Tensor earthquakes (MW 5.5-7.0) recorded by over 1000 openly available broadband seismic stations from permanent and temporary networks in the region. Spatial coverage of the available data is highly uneven due to earthquakes clustered along plate boundaries and sparse coverage of open seismic networks in the region. We considered three possible starting models: the SPiRaL global model (Simmons et al., 2021); MEC-1 (Kaviani et al., 2020); and CSEM2.0 (Noe et al., 2023). Because the SPiRaL model provides good fits to the observed waveforms measured by the time-bandwidth product of selected windows in several period bands, provides all the necessary parameters and covers the entire domain we used it for the starting model with the period band 50-100 seconds. Inversion iterations proceeded using time-frequency phase misfits in six stages and 54 total iterations reducing the minimum period to 30 seconds. Our final model, MESWA, provides improved waveform fits compared to the starting model for both the data used in the inversion and an independent validation data set of 66 events. Two metrics of waveform fit (the time-frequency phase misfit used in the optimization and normalized L2 misfit) were both reduced by nearly 60% for both data sets and MESWA provides significantly larger misfit reductions relative to the SPiRaL model than the MEC-1 or CSEM models. We also find that MESWA provides a larger time-bandwidth product of selected windows indicating that more information content of the observed waveforms is explained by MESWA than the other models. Our new model reveals tectonic features imaged by other studies and methods but in a new holistic model of shear and compressional wavespeeds (v S and v P , respectively) with anisotropy covering the crust and uppermost mantle of a larger domain. MESWA has smaller scale-length features and tends to sharpen some features relative to the SPiRaL starting model. Examples include: low crustal v S in the TurkishIranian Plateau, Zagros Mountains, Afghan Central Blocks and Sulaiman Fold Belt; low mantle vSfollowing divergent (Gulf of Aden, Red Sea) and transform (Dead Sea Fault) margins of the Arabian Plate; low and high v S in the mantle beneath the Arabian Shield and Platform, respectively. Low vS is imaged below Cenozoic volcanic centers of the Arabian Peninsula, the so-called Mecca-Madina-Nafud (MMN) Line. Positive anisotropy (v SH > v SV ) is inferred for asthenospheric depths across the region except where up/downwelling may influence fabric alignment (e.g. Afar, Red Sea, Arabian Shield). Elevated vS tracks Makran subduction under southeast Iran. MESWA resembles the SPiRaL model in its long-wavelength structure, but enhances shorter wavelengths features on the order of 200 km and smaller. The resulting model could be used for as a starting model for further improvements, say using waveforms from in-country seismic networks that are not openly available or smaller-scale studies targeting shorter period waveforms. The model also could be used for source characterization and moment tensor inversion to improve earthquake hazard studies and nuclear explosion monitoring.

58 GEOSCIENCES↗
DOE OSTI2025

Hydrogen density mapping in biomolecular crystals through dynamic nuclear polarization

Many fundamental biological processes, including those in photosynthetic reaction centers and enzyme active sites, involve charge and energy transfer, bond cleavage, protonation and hydrogen bonding. Because H atoms play such central roles in these reactions, accurately determining their positions is essential. Yet, conventional X-ray crystallography primarily resolves the heavy atoms in biological structures and provides limited insight into hydrogen, even at atomic resolution. Neutron macromolecular crystallography (NMC) overcomes this limitation by offering exceptional sensitivity to hydrogen and deuterium. Here, we present a theoretical framework for the development of dynamic nuclear polarization NMC (DNP-NMC) techniques, which exploit the alignment of neutron and proton nuclear spins to enhance and tune the hydrogen signal contribution. The DNP-NMC approach advances the resolution of H atoms within biomolecular crystals, whether bound to protein residues or present in solvent. The method establishes key relationships for the coherent structure factor of polarized neutron scattering from hydrogenous matter. It theoretically achieves full accuracy in phase reconstruction and offers a path to improve neutron structure determination, achieving accuracies exceeding ≳80% by incorporating titration states. Using a variant of the hybrid input/output phase-retrieval algorithm, it allows recovery of the hydrogen density with ≳90% phase accuracy. In conclusion, we further discuss sources of experimental uncertainty for the upcoming DNP-enabled, quasi-Laue IMAGINE-X experiment at Oak Ridge National Laboratory's High Flux Isotope Reactor.

dynamic nuclear polarization↗
NASA NTRS1994

Three-dimensional numerical simulation of current collection by a probe in a magnetized plasma

A three-dimensional numerical model for current collection in a magnetized plasma is reported. The model is based on an electrostatic particle-in-cell code. The model yields self-consistent sheath structure including distributions of plasma and the electric potential around the body and the collection of electrons. The analytical theory of current collection by a body in a magnetized plasma yields an upper bound for the collected current determined by the conservation of energy and canonical angular momentum. The theory shows that the collected charged particles come from a cylindrical volume aligned with the magnetic shadow of the body; the maximum radius r(sub o) of this volume is determined by the body size, body potential, and the ambient magnetic field. This theory does not deal with the sheath structure around the body. The condition for the actual current to approach the upper-bound value has been a matter of debate. Our simulations reveal when and why the collected current becomes equal to its upper-bound value. Sheath size in the radial direction perpendicular to the axial ambient magnetic field is determined by the current-limiting radius r(sub o). Our simulation yields time-average current in good agreement with its upper bound. This feature of the current collection is explained as follows: Once electrons enter the sheath, some of them are freely accelerated perpendicular to the magnetic field because they are demagnetized by the large gradients in the perpendicular electric fields. Simulations show a large perpendicular acceleration, producing perpendicular energy as large as that determined by the potential on the body, especially in the region where perpendicular electric fields (E perpendicular) are the strongest. An analysis shows that the demagnetization of electrons occurs above a threshold potential on the body. This threshold condition follows from the breakdown of the adiabaticity of the electron dynamics inside the sheath.

Singh, Nagendra↗
DOE OSTI2021

Structural and magnetic properties of hard magnetic system Ce(Co 1 -Fe ) 4.4 Cu 0.6 (0 ≤ x ≤ 0.19)

The Ce(Co 1 -Fe ) 4.4 Cu 0.6 (0 ≤ x ≤ 0.19) is a composite, hard magnetic system that is based on the CaCu 5 -type structure (1:5). It shows both, unique magnetic and microstructural features that are essential for permanent magnets, e.g., exceptional squareness of the 2nd. quadrant of the magnetization loops and microstructural features typically needed for pinning. Samples solidified in alumina crucibles are coarse-grained and often clearly faceted and readily align in a magnetic field. X-ray, SEM, and TEM analyses show a 1:5-type single-phase material when quenched from high temperature, which, after heat treatment, transforms into a laminar coherent nanostructure through the formation of a dense array of extended intercalated regions. Furthermore, these extended intercalated regions are comprised of segments of the Ce 2 Ni 7 –type structure (2:7) which segregate into various closely related precipitates forming a nanostructure similar to the SmCo 5 - Sm 2 Co 17 composites seen in Sm-Co permanent magnets. Based on TEM and Lorentz microscopy of well-aligned single grain particles, the magnetic domains’ reversal mechanism is regulated by anisotropy fluctuations occurring along the easy direction of magnetization and strong exchange interactions between the matrix and defects (e.g.: stacking faults). Lorentz microscopy suggests the domain wall is not physically pinned by the defect, but rather is offset/deflected when it interacts with the defect. The Lorentz and magnetization data suggest that defects cause a bending of the moment away from the c axis inside the grains.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Atomistic modeling of energy band alignment in CdTe(1 0 0) and CdTe(1 1 1) surfaces

An atomic-scale perspective of energy band alignment in CdTe surfaces has not been spatially studied despite the major role surfaces play in forming interfaces within CdTe-based thin film photovoltaic devices. Atomistic modeling based on density functional theory coupled with surface Green’s function is used for calculating energy band alignment of CdTe surfaces. The CdTe(1 0 0) ((1×1) and c(2×2) reconstruction) and CdTe(1 1 1) ((1×1) and (2×2) reconstruction) facets without and with surface relaxation provide insightful band bending characteristics that influence charge carrier transport. Results show that unrelaxed (1×1) CdTe(1 0 0) and CdTe(1 1 1) surfaces bend the valence band downward with surface polarity dictating the surface potential magnitude. The reconstructed CdTe(1 0 0) c(2×2) and CdTe(1 1 1) (2×2) surfaces result in favorable surface electronic features in relation to their unreconstructed variants. In addition, the structurally relaxed CdTe(1 1 1) surfaces develop an internal energy cusp potential that may enhance hole charge transport toward the back of CdTe solar cell devices. In conclusion, energy band alignments calculated within the study lead to a detailed understanding of how CdTe surfaces may affect CdTe-based thin film photovoltaic applications.

36 MATERIALS SCIENCE↗
NASA NTRS1991

Magnetic field studies of the solar wind interaction with Venus from the Galileo flyby

During the February 10, 1990 flyby of Venus, the Galileo spacecraft skimmed the downnstream flank of the planetary bow shock. This provided an opportunity to examine both the global and the local structure of the shock in an interval during which conditions in the solar wind plasma were quite steady. The data show that the cross section of the shock in planes transverse to the flow is smaller in directions aligned with the projection of the interplanetary magnetic field than in directions not so aligned. Ultralow-frequency waves were present in the unshocked solar wind, and their amplitude peaked when the spacecraft was downstream of the foreshock. At large distances down the tail, the Mach number of the flow normal to the shock is low, thus providing the opportunity to study repeated crossings of the collisionless shock in an interesting parameter regime. Some of the shock crossings reveal structure that comes close to the theoretically predicted form of intermediate shocks, whose existence in collisionless plasmas has not been confirmed.

Kivelson, M. G.↗
DOE OSTI2021

Nematic Order, Plasmonic Switching and Self-Patterning of Colloidal Gold Bipyramids

Dispersing inorganic colloidal nanoparticles within nematic liquid crystals provides a versatile platform both for forming new soft matter phases and for predefining physical behavior through mesoscale molecular-colloidal self-organization. However, owing to formation of particle-induced singular defects and complex elasticity-mediated interactions, this approach has been implemented mainly just for colloidal nanorods and nanoplatelets, limiting its potential technological utility. Here, orientationally ordered nematic colloidal dispersions are reported of pentagonal gold bipyramids that exhibit narrow but controlled polarization-dependent surface plasmon resonance spectra and facile electric switching. Bipyramids tend to orient with their C 5 rotation symmetry axes along the nematic director, exhibiting spatially homogeneous density within aligned samples. Topological solitons, like heliknotons, allow for spatial reorganization of these nanoparticles according to elastic free energy density within their micrometer-scale structures. With the nanoparticle orientations slaved to the nematic director and being switched by low voltages ≈1 V within a fraction of a second, these plasmonic composite materials are of interest for technological uses like color filters and plasmonic polarizers, as well as may lead to the development of unusual nematic phases, like pentatic liquid crystals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Simulations of n -dodecane/oxygen/nitrogen cellular detonations

In this work, two-dimensional n-dodecane/air/nitrogen cellular detonations are simulated with various equivalence ratios (ERs). A skeletal mechanism consisting of 54 species and 269 reactions is used. The lower and upper equivalence ratio boundaries for self-sustained detonation are 0.3 and 2.2, respectively. Detonation with different regimes characterized by the detonation cell patterns is observed, which aligns well with the category based on the stability parameter, i.e., weakly and highly unstable detonations, and extinction. Further, in terms of the frontal structure, non-negligible effect of diffusion on the cellular detonation is revealed, especially in the vicinity of the leading shock front. In highly unstable and quenched detonations, the alternation in reaction pathway within the induction zone accounts for the changes of detonation dynamics, such as the absence or extended sequence of important radical formation, e.g., OH. In addition, the composition of the unburned pockets depends on both pocket location from the leading shock front and the ER in the fresh mixture, because the former determines the residence time, whilst the latter affects the pocket reaction rate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗