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At least 1,279 records · Page 71

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DOE OSTI2022

Charge carrier motion and effect of fixed oxide charge in a microstructured silicon radiation detector

Signal formation in a microstructured semiconductor neutron detector is more complex than in planar diode geometry. Three-dimensional microstructures are laterally smaller than the ionization cloud length, and the electric fields may be weak enough to exhibit plasma time effects. This work is the first detailed treatment of charge carrier motion in these complex semiconductor devices to replicate the time profile and signal magnitude. Simulations were performed using COMSOL Multiphysics to investigate various parameters that affect the propagation of the charge cloud. It was observed that the size of the simulated three-dimensional structure had an impact on the induced current pulse, indicating the importance of simulation geometry optimization to accurately simulate charge cloud expansion. COMSOL Multiphysics was used to replicate accurate charge creation profiles using energy deposition information imported from radiation transport codes. A detailed simulation methodology is presented to benchmark preamplifier event pulses along with complexities in modeling the charge carrier motion along the etched microstructured trenches with Si–SiO 2 boundary conditions, including fixed oxide charge and interface trapping.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRS1993

Applying and validating the RANS-3D flow-solver for evaluating a subsonic serpentine diffuser geometry

Subsonic inlet ducts for advanced, high-performance aircraft are evolving towards complex three-dimensional shapes for reasons of overall integration and weight. These factors lead to diffuser geometries that may sacrifice inlet performance, unless careful attention to design details and boundary layer management techniques are employed. The ability of viscous computational fluid dynamic (CFD) analysis of such geometries to aid the aircraft configurator in this complex design problem is herein examined. The RANS-3D Reynolds-Averaged Navier-Stokes solver is applied to model the complex flowfield occurring in a representative diffuser geometry and the solutions are compared to experimental results from a static test of the inlet duct. The computational results are shown to compare very favorably with experimental results over a range of mass flow rates, including those involving large amounts of separation in the diffuser. In addition, a novel grid topology is presented, and two turbulence models are evaluated in this study as part of the RANS-3D code.

Fletcher, Michael J.↗

NASA NTRS1988

Comparison of Space Shuttle Hot Gas Manifold analysis to air flow data

This paper summarizes several recent analyses of the Space Shuttle Main Engine Hot Gas Manifold and compares predicted flow environments to air flow data. Codes used in these analyses include INS3D, PAGE, PHOENICS, and VAST. Both laminar (Re = 250, M = 0.30) and turbulent (Re = 1.9 million, M = 0.30) results are discussed, with the latter being compared to data for system losses, outer wall static pressures, and manifold exit Mach number profiles. Comparison of predicted results for the turbulent case to air flow data shows that the analysis using INS3D predicted system losses within 1 percent error, while the PHOENICS, PAGE, and VAST codes erred by 31, 35, and 47 percent, respectively. The INS3D, PHOENICS, and PAGE codes did a reasonable job of predicting outer wall static pressure, while the PHOENICS code predicted exit Mach number profiles with acceptable accuracy. INS3D was approximately an order of magnitude more efficient than the other codes in terms of code speed and memory requirements. In general, it is seen that complex internal flows in manifold-like geometries can be predicted with a limited degree of confidence, and further development is necessary to improve both efficiency and accuracy of codes if they are to be used as design tools for complex three-dimensional geometries.

Mcconnaughey, P. K.↗

DOE OSTI2022

$\mathrm{IH}$-$\mathrm{GAN}$: A conditional generative model for implicit surface-based inverse design of cellular structures

Variable-density cellular structures can overcome connectivity and manufacturability issues of topologically optimized structures, particularly those represented as discrete density maps. However, the optimization of such cellular structures is challenging due to the multiscale design problem. Past work addressing this problem generally either only optimizes the volume fraction of single-type unit cells but ignoring the effects of unit cell geometry on properties, or considers the geometry–property relation but builds this relation via heuristics. In contrast, we propose a simple yet more principled way to accurately model the property to geometry mapping using a conditional deep generative model, named Inverse Homogenization Generative Adversarial Network (IH-GAN). It learns the conditional distribution of unit cell geometries given properties and can realize the one-to-many mapping from properties to geometries. Here we further reduce the complexity of IH-GAN by using the implicit function parameterization to represent unit cell geometries. Results show that our method can 1) generate various unit cells that satisfy given material properties with high accuracy (R 2 -scores between target properties and properties of generated unit cells >98%) and 2) improve the optimized structural performance over the conventional variable-density single-type structure. In the minimum compliance example, our IH-GAN generated structure achieves a 79.7% reduction in concentrated stress and an extra 3.03% reduction in displacement. In the target deformation examples, our IH-GAN generated structure reduces the target matching error by 86.4% and 79.6% for two test cases, respectively. We also demonstrated that the connectivity issue for multi-type unit cells can be solved by transition layer blending.

42 ENGINEERING↗

DOE OSTI2021

Cis-Divacant Octahedral Fe(II) in a Dimensionally Reduced Family of 2-(Pyridin-2-yl)pyrrolide Complexes

Four-coordinate transition metal complexes can adopt a diverse array of coordination geometries, with square planar and tetrahedral coordination being the most prevalent. Previously, we reported the synthesis of a trinuclear Fe(II) complex, Fe 3 TPM 2 , supported by a three-fold symmetric 2-pyridylpyrrolide ligand (i.e., tris(5-(pyridin-2-yl)-1H-pyrrol-2-yl)methane), that featured a rare cis-divacant octahedral (CDO) geometry at each Fe(II) center. Here, a series of truncated 2-pyridylpyrrolide ligands is described that support mono- and binuclear Fe(II) complexes that also exhibit CDO geometries. Metallation of tetradentate ligand bis(5-(pyridin-2-yl)-1H-pyrrol-2-yl)methane (H 2 BPM) in THF results in a binuclear complex Fe 2 (BPM) 2 (THF) 2 in which both Fe(II) ions are octahedrally coordinated. The coordinated THF solvent ligands are labile: THF dissociation leads to Fe 2 (BPM) 2 , which features five-coordinate Fe(II) ions. The Fe–Fe distance in these binuclear complexes can be elongated by ligand methylation. Metalation of bis(5-(6-methylpyridin-2-yl)-1H-pyrrol-2-yl)methane (H 2 BPM Me ) in THF leads to the formation of four-coordinate, CDO Fe(II) centers in Fe(BPM Me ) 2 . Further ligand truncation affords bidentate ligands 2-(1H-pyrrol-2-yl)pyridine (PyrPyrrH) and 2-methyl-6-(1H-pyrrol-2-yl)pyridine (Pyr Me PyrrH). Metalation of these ligands in THF affords six-coordinate complexes Fe(PyrPyrr) 2 (THF) 2 and Fe(Pyr Me Pyrr) 2 (THF) 2 . Dissociation of labile solvent ligands provides access to fourcoordinate Fe(II) complexes. Ligand disproportionation at Fe(PyrPyrr) 2 results in the formation of Fe(PyrPyrr) 3 and Fe(0). Ligand methylation suppresses this disproportionation and enables isolation of Fe(Pyr Me Pyrr) 2 , which is rigorously CDO. Complete ligand truncation, by separating the 2-pyridylpyrrolide ligands into the constituent monodentate pyridyl and pyrrolide donors, affords Fe(Pyr) 2 (Pyrr) 2 in which the Fe(II) is tetrahedrally coordinated. Computational analysis indicates that the potential energy surface that dictates the coordination geometry in this family of four-coordinate complexes is fairly flat in the vicinity of CDO coordination. Furthermore, these synthetic studies provide the structural basis to explore the implications of CDO geometry on Fe-catalyzed reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1991

Unstructured and adaptive mesh generation for high Reynolds number viscous flows

A method for generating and adaptively refining a highly stretched unstructured mesh suitable for the computation of high-Reynolds-number viscous flows about arbitrary two-dimensional geometries was developed. The method is based on the Delaunay triangulation of a predetermined set of points and employs a local mapping in order to achieve the high stretching rates required in the boundary-layer and wake regions. The initial mesh-point distribution is determined in a geometry-adaptive manner which clusters points in regions of high curvature and sharp corners. Adaptive mesh refinement is achieved by adding new points in regions of large flow gradients, and locally retriangulating; thus, obviating the need for global mesh regeneration. Initial and adapted meshes about complex multi-element airfoil geometries are shown and compressible flow solutions are computed on these meshes.

Mavriplis, Dimitri J.↗

NASA NTRS1991

Unstructured and adaptive mesh generation for high Reynolds number viscous flows

Mavriplis, D. J.↗

NASA NTRS1996

Two-Phase Annular Flow in Helical Coil Flow Channels in a Reduced Gravity Environment

A brief review of both single- and two-phase flow studies in curved and coiled flow geometries is first presented. Some of the complexities of two-phase liquid-vapor flow in curved and coiled geometries are discussed, and serve as an introduction to the advantages of observing such flows under a low-gravity environment. The studies proposed -- annular two-phase air-water flow in helical coil flow channels are described. Objectives of the studies are summarized.

Keshock, Edward G.↗

DOE OSTI2024

Importance of Electron Correlation on the Geometry and Electronic Structure of [2Fe–2S] Systems: A Benchmark Study of the [Fe 2 S 2 (SCH 3 ) 4 ] 2–,3–,4– , [Fe 2 S 2 (SCys) 4 ] 2– , [Fe 2 S 2 (S- p -tol) 4 ] 2– , and [Fe 2 S 2 (S- o -xyl) 4 ] 2– Complexes

Iron–sulfur clusters are crucial for biological electron transport and catalysis. Obtaining accurate geometries, energetics, manifolds of their excited electronic states, and reduction energies is important to understand their role in these processes. Here, using a [2Fe–2S] model complex with Fe II and Fe III oxidation states, which leads to different charges, i.e., [Fe 2 S 2 (SMe) 4 ] 2–,3–,4– , we benchmarked a variety of computational methodologies ranging from density functional theory (DFT) to post-Hartree–Fock methods, including complete active space self-consistent field (CASSCF), multireference configuration interaction, the second-order N-electron valence state perturbation theory (NEVPT2), and the linearized integrand approximation of adiabatic connection (AC0) approaches. Additionally, we studied three experimentally well-characterized complexes, [Fe 2 S 2 (SCys) 4 ] 2– , [Fe 2 S 2 (S-o-tol) 4 ] 2– , and [Fe 2 S 2 (S-o-xyl) 4 ] 2– , via DFT methods. We conclude that the dynamic electron correlation is important for accurately predicting the geometry of these complexes. Broken symmetry (BS) DFT correctly predicts experimental geometries of low-spin multiplicity, while CASSCF does not. However, BS-DFT significantly overestimates the difference between the low- and high-spin electronic states for a given oxidation state. At the same time, CASSCF underestimates it but provides relative energies closer to the reference NEVPT2 results. Finally, AC0 provides energetics of NEVPT2 quality with the additional advantage of being able to use large CASSCF sizes. NEVPT2 gives the best estimates of the Fe III /Fe III → Fe II /Fe III (4.27 eV) and Fe II /F III → Fe II /F II (7.72 eV) reduction energies. The results provide insight into the electronic structure of these complexes and assist in the understanding of their physical properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Synthesis and Reactivity of Fe(II) Complexes Containing Cis Ammonia Ligands

The development of earth-abundant transition-metal complexes for electrocatalytic ammonia oxidation is needed to facilitate a renewable energy economy. Important to this goal is a fundamental understanding of how ammonia binds to complexes as a function of ligand geometry and electronic effects. Here, we report the synthesis and characterization of a series of Fe(II)–NH 3 complexes supported by tetradentate, facially-binding ligands with a combination of pyridine and N-heterocyclic carbene donors. Electronic modification of the supporting ligand led to significant shifts in the Fe III/II potential and variations in NH bond acidities. Finally, investigations of ammonia oxidation by cyclic voltammetry, controlled potential bulk electrolysis, and through addition of stoichiometric organic radicals, TEMPO and tBu3 ArO • are reported. No catalysis of oxidation of NH 3 to N 2 was observed, and 15 N 2 was detected only in reactions with tBu3 ArO • .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Fluid Mechanics Challenges in Direct-Ink-Writing Additive Manufacturing

Direct-ink writing (DIW) has rapidly become a versatile 3D fabrication method due to its ability to deposit a wide range of complex fluids into customizable 3D geometries. This review highlights key fundamental fluid mechanics and soft matter challenges across the different stages of the DIW printing process. The rheology of fluids and suspensions governs the flow behavior through narrow nozzles, posing questions about extrudability, confined flow dynamics, and clogging mechanisms. Downstream, the formation and deposition of extruded filaments involve extensional flows and potential instabilities, while postdeposition dynamics introduces complexities related to yield stress and structural stability. These stages are inherently interdependent, as optimizing material composition without considering filament stability risks compromising the final structure. As DIW applications expand through advanced ink formulations, developing fundamental fluid mechanics frameworks is essential to replace trial-and-error approaches with predictive design methodologies to enable more precise control and improved reliability of the printing process.

3D printing↗

DOE OSTI2022

A chiral alkali metal capped Ni 4 cubane complex: Synthesis, structure, magnetic and catalytic bromination studies

A new chiral NaO 2 Ni 4 O 2 N 2 cluster has been developed with a distorted capped cubane-type structure. The structure was determined by single crystal X-ray diffraction. The tetradentate Schiff-base ligand was synthesized by the condensation of o-vanillin and $\textit{D}$-(-)–threo-2-amino-1-(4-nitrophenyl)-1,3-propanediol. X-ray structure reveals that the complex possesses a Ni 4 cubane cluster where sodium ion is anchored on the face of the cubane structure. Continuous shape measurement studies revealed that all the Ni centres are in distorted octahedral geometry and sodium ion adopts the spherical square pyramidal geometry. Further structural exploration reveals that the complex shows local distortions of the coordination geometries at each metal site, and these distortions govern the magnetic anisotropy associated with each Ni II ion. For the present case, an elongation ($d_{str}$ > 0) of the octahedral coordination sphere results in a local easy-plane anisotropy, with a positive $D_{Ni(II)}$ parameter. Temperature dependant magnetization measurements showed a predominant ferromagnetic interaction amongst the four Ni centres. This complex is also catalytically active towards bromination of aromatic phenolic compounds. Initial catalytic activity was verified with the conversion of phenol red to bromophenol blue. Different phenolic substances show good conversion to their corresponding bromo derivatives. The complex showed good catalytic activity towards bromination of aromatic phenolic compounds, offering up to 99% conversion with 100% selectively to their corresponding bromo derivatives.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2015

Rheological Properties of Quasi-2D Fluids in Microgravity

In recent years, research on complex fluids and fluids in restricted geometries has attracted much attention in the scientific community. This can be attributed not only to the development of novel materials based on complex fluids but also to a variety of important physical phenomena which have barely been explored. One example is the behavior of membranes and thin fluid films, which can be described by two-dimensional (2D) rheology behavior that is quite different from 3D fluids. In this study, we have investigated the rheological properties of freely suspended films of a thermotropic liquid crystal in microgravity experiments. This model system mimics isotropic and anisotropic quasi 2D fluids [46]. We use inkjet printing technology to dispense small droplets (inclusions) onto the film surface. The motion of these inclusions provides information on the rheological properties of the films and allows the study of a variety of flow instabilities. Flat films have been investigated on a sub-orbital rocket flight and curved films (bubbles) have been studied in the ISS project OASIS. Microgravity is essential when the films are curved in order to avoid sedimentation. The experiments yield the mobility of the droplets in the films as well as the mutual mobility of pairs of particles. Experimental results will be presented for 2D-isotropic (smectic-A) and 2D-nematic (smectic-C) phases.

microgravity↗

DOE OSTI2023

Review of in situ process monitoring for metal hybrid directed energy deposition

Hybrid manufacturing, or the combination of additive and subtractive manufacturing within a single build volume is transforming the way products are being fabricated. Additive manufacturing confers unprecedented freedom of design and reduced material usage while enabling serial customization. Subtractive manufacturing provides superior surface finish and improved dimensional accuracies. Interwoven, these two digital manufacturing paradigms are enabling the rapid manufacturing of complex, highly accurate, and customized geometries in a diversity of high-performance alloys. In situ monitoring, heavily relied upon in either additive or subtractive, becomes even more crucial with the interplay of the two processes in a single combined build sequence. Moreover, challenges that do not exist in either process alone can now have a dramatic impact on final part quality: (1) a large amount of heat is generated during additive manufacturing deposition, which is primarily dissipated into the machine tooling and impacts accuracy by deforming the material and causing misaligned machining; (2) microstructure, mechanical properties, and residual stresses are the result of the complex thermal histories generated by additive manufacturing and can impact subsequent cutting performance. This comprehensive review considers previous research in monitoring and providing closed-loop control in both additive and subtractive manufacturing separately and then considers the implications of the effectiveness of these monitoring techniques when additive and subtractive processes are integrated together.

36 MATERIALS SCIENCE↗

NASA NTRS1997

Reactive Hydrodynamics in Rotating Spherical and Cylindrical Geometry

In turbulent spray combustion among many complex interactions between local flow structures called turbulent eddies and droplets are those associated with rotation of droplets. In general, for a complete statistical description of turbulent sprays, consideration of at least four degrees of freedom respectively associated with translational, rotational, vibrational (pulsational), and internal motions of the droplet are needed. Clearly the interactions between all degrees of freedom of the droplets and those for the gaseous background field will be exceedingly complex. For example, one type of interaction between the translational and the rotational velocity of droplets results in droplet helicity, H(d) = w(d).v(d), the significance of which in turbulent spray combustion is yet to be recognized. The role of droplet rotation in turbulent spray combustion modeling and its impact on the evaporation of liquid fuel droplets was recently investigated. Also, the impact of rotation on combustion of solid particles such as is encountered in pulverized coal combustion has been emphasized. The problem of viscous flow around a rotating sphere discussed above also occurs in other areas of physical sciences such as astrophysics and geophysics. Consequently, the subject has been addressed in many classical as well as more recent investigations. According to these investigations, the rotation of a rigid sphere in an otherwise quiescent, unconfined environment results in the motion of the fluid towards the poles. The polar flows from the northern and southern hemispheres move along helical trajectories towards the equatorial plane. Eventually, the polar flows collide at the equatorial plane, thus producing a sheet of rotating fluid that is radially ejected outward on this plane. Therefore, a droplet induces a strained flow field as a result of its rotation. Since the spatial extent of equatorial jets could easily exceed many droplet diameters, interactions between neighboring droplets are enhanced as a result of their rotation. Also, the equatorial jet substantially alters the spherical geometry of the diffusion flame surface that surrounds a rotating droplet. The objective of the research is to gain more knowledge about the hydrodynamics within and around rotating spherical and cylindrical body of fluid, and the behavior of diffusion or premixed flame surfaces that could surround such symmetric body of rotating fluid.

Sohrab, Siavash H.↗

NASA NTRSDate not supplied

TPSAS-NF1676L-33512-DND

INTRODUCTION: In an effort to quantify the predictive capability of the Livermore Software Technology Corporation (LSTC)-provided Hybrid III (small female, mid-size male, and large male) anthropomorphic test device (ATD) finite element models (FEMs) within aerospace loading environments, the National Aeronautics and Space Administration (NASA) performed a series of sled tests with the isolated head-neck complex of each ATD. These tests and subsequent modeling efforts revealed significant deficiencies in the large male head neck FEM. Differences in both the shape and material properties between the FEM and the physical ATD were identified. In order to improve the predictive response of the FEM, a model development effort was undertaken to update the head-neck complex to better represent the geometric and material properties of the physical ATD.METHODS: To better match the physical geometry, a new neck component model was meshed and implemented into the Hybrid III large male head-neck complex. The updated geometry and weight were verified against measurements of the physical ATD to insure accuracy. The primary source of material discrepancy between the physical ATD and FEM was found to be in the material definition of the rubber neck pucks. Using LS-Opt the material properties of this part were calibrated to match physical response of the head-neck complex in the isolated head-neck testing performed. RESULTS AND DISCUSSION: The updated geometry and calibrated material properties were shown to significantly improve the FEM predictive accuracy under lateral, rear, and frontal impacts with combined horizontal and vertical loading. The results of this study demonstrate an effective means for improving ATD FEM response through isolated component level testing and material parameter optimization. The improved and quantified accuracy of the Hybrid III large male FEM head-neck complex stemming from with work lends to confidence in its future use for occupant protection evaluation of large male occupants

J Putnam↗

DOE OSTI2022

Nanoparticles caged with DNA nanostructures

Nanoparticles (NPs) offer many benefits in biotechnology because of their small size and unique properties. Furthermore, many applications require precise positioning of the NPs or biological targeting molecules on their surfaces. DNA cages constructed from DNA tile, origami, or wireframe nanostructures offer a promising path forward because of their simplicity and programmability that can be used to generate complex, dynamic 2D and 3D geometries. Such materials can be used to pattern DNA on NP surfaces and organize NPs into specific supramolecular structures. DNA-caged NPs can be implemented in biosensing and drug delivery applications with cavities precisely designed to encapsulate-specific biomolecules. Ultimately, such approaches provide a springboard for future DNA robot designs that will enable controlled interactions with biological systems.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

An unstructured body-of-revolution electromagnetic particle-in-cell algorithm with radial perfectly matched layers and dual polarizations

A novel electromagnetic particle-in-cell algorithm has been developed for fully kinetic plasma simulations on unstructured (irregular) meshes in complex body-of-revolution geometries. The algorithm, implemented in the BORPIC++ code, utilizes a set of field scalings and a coordinate mapping, reducing the Maxwell field problem in a cylindrical system to a Cartesian finite element Maxwell solver in the meridian plane. The latter obviates the cylindrical coordinate singularity in the symmetry axis. The choice of an unstructured finite element discretization enhances the geometrical flexibility of the BORPIC++ solver compared to the more traditional finite difference solvers. Symmetries in Maxwell’s equations are explored to decompose the problem into two dual polarization states with isomorphic representations that enable code reuse. The particle-in-cell scatter and gather steps preserve charge conservation at the discrete level. Our previous algorithm (BORPIC+) discretized the E and B field components of TE Φ and TM Φ polarizations on the finite element (primal) mesh. Here, we employ a new field-update scheme. Using the same finite element (primal) mesh, this scheme advances two sets of field components independently: (1) E and B of TE Φ polarized fields, (E z , E ρ , B Φ ) and (2) D and H of TM Φ polarized fields, (D Φ , H z , H ρ ). Since these field updates are not explicitly coupled, the new field solver obviates the coordinate singularity, which otherwise arises at the cylindrical symmetric axis, ρ = 0 when defining the discrete Hodge matrices (generalized finite element mass matrices). Here, a cylindrical perfectly matched layer is implemented as a boundary condition in the radial direction to simulate open space problems, with periodic boundary conditions in the axial direction. We investigate effects of charged particles moving next to the cylindrical perfectly matched layer. We model azimuthal currents arising from rotational motion of charged rings, which produce TMΦ polarized fields. Several numerical examples are provided to illustrate the first application of the algorithm.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗