SEARCH · Engineering Papers

Results for “Complex solids”

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.

SourceResearch connectionFrom yearThrough year

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

At least 1,387 records · Page 77

All sources NASA NTRS DOE OSTI

NASA NTRS1986

Incompressible viscous flow simulations of the NFAC wind tunnel

The capabilities of an existing 3-D incompressible Navier-Stokes flow solver, INS3D, are extended and improved to solve turbulent flows through the incorporation of zero- and two-equation turbulence models. The two-equation model equations are solved in their high Reynolds number form and utilize wall functions in the treatment of solid wall boundary conditions. The implicit approximate factorization scheme is modified to improve the stability of the two-equation solver. Applications to the 3-D viscous flow inside the 80 by 120 feet open return wind tunnel of the National Full Scale Aerodynamics Complex (NFAC) are discussed and described.

Champney, Joelle Milene↗

NASA NTRS2008

A Theoretical Solid Oxide Fuel Cell Model for Systems Controls and Stability Design

As the aviation industry moves toward higher efficiency electrical power generation, all electric aircraft, or zero emissions and more quiet aircraft, fuel cells are sought as the technology that can deliver on these high expectations. The hybrid solid oxide fuel cell system combines the fuel cell with a micro-turbine to obtain up to 70% cycle efficiency, and then distributes the electrical power to the loads via a power distribution system. The challenge is to understand the dynamics of this complex multidiscipline system and the design distributed controls that take the system through its operating conditions in a stable and safe manner while maintaining the system performance. This particular system is a power generation and a distribution system, and the fuel cell and micro-turbine model fidelity should be compatible with the dynamics of the power distribution system in order to allow proper stability and distributed controls design. The novelty in this paper is that, first, the case is made why a high fidelity fuel cell mode is needed for systems control and stability designs. Second, a novel modeling approach is proposed for the fuel cell that will allow the fuel cell and the power system to be integrated and designed for stability, distributed controls, and other interface specifications. This investigation shows that for the fuel cell, the voltage characteristic should be modeled but in addition, conservation equation dynamics, ion diffusion, charge transfer kinetics, and the electron flow inherent impedance should also be included.

Kopasakis, George↗

NASA NTRS2010

Synthesis of Two New Group 13 Benzoato-Chloro Complexes: A Structural Study of Gallium and Indium Chelating Carboxylates

Two new heteroleptic chelated-benzoato gallium (III) and indium (III) complexes have been prepared and structurally characterized. The molecular structures of [GaCl2(4-Mepy)2(O2CPh)]4-Mepy (1) and [InCl(4-Mepy)2(O2CPh)2]4-Mepy (2) have been determined by single-crystal x-ray diffraction. The gallium compound (1) is a distorted octahedron with cis-chloride ligands co-planar with the chelating benzoate and the 4-methylpyridines trans to each other. This is the first example of a Ga(III) structure with a chelating benzoate. The indium compound (2) is a distorted pentagonal bipyramid with two chelating benzoates, one 4-methylpyridine in the plane and a chloride trans to the other 4-methylpyridine. The indium bis-benzoate is an unusual example of a seven-coordinate structure with classical ligands. Both complexes, which due to the chelates, could also be described as pseudo-trigonal bipyramidal, include a three-bladed motif with three roughly parallel aromatic rings that along with a solvent of crystallization and electron-withdrawing chloride ligand(s) stabilize the solid-state structures.

Duraj, Stan A.↗

NASA NTRS2015

Evaluation of Solid Rocket Motor Component Data Using a Commercially Available Statistical Software Package

Commercially available software packages today allow users to quickly perform the routine evaluations of (1) descriptive statistics to numerically and graphically summarize both sample and population data, (2) inferential statistics that draws conclusions about a given population from samples taken of it, (3) probability determinations that can be used to generate estimates of reliability allowables, and finally (4) the setup of designed experiments and analysis of their data to identify significant material and process characteristics for application in both product manufacturing and performance enhancement. This paper presents examples of analysis and experimental design work that has been conducted using Statgraphics®(Registered Trademark) statistical software to obtain useful information with regard to solid rocket motor propellants and internal insulation material. Data were obtained from a number of programs (Shuttle, Constellation, and Space Launch System) and sources that include solid propellant burn rate strands, tensile specimens, sub‐scale test motors, full‐scale operational motors, rubber insulation specimens, and sub‐scale rubber insulation analog samples. Besides facilitating the experimental design process to yield meaningful results, statistical software has demonstrated its ability to quickly perform complex data analyses and yield significant findings that might otherwise have gone unnoticed. One caveat to these successes is that useful results not only derive from the inherent power of the software package, but also from the skill and understanding of the data analyst.

Stefanski, Philip L.↗

NASA NTRSDate not supplied

Nearfield Anisotropic Mesh Adaptation for the Third AIAA Sonic Boom Workshop

Sonic boom prediction is critical for the development of low-boom supersonic aircraft and encouraging a replacement of the overland commercial supersonic ban with a certification standard. The Third AIAA Sonic Boom Workshop nearfield test cases provide a unique opportunity to review anisotropic adaptive-mesh strategies for complex geometries with important propulsion interaction effects. Anisotropic metrics formulated to control estimated Mach interpolation and integrated nearfield pressure signature (goal-oriented) errors are compared with the results obtained on workshop-provided meshes. Detailed flow solutions and mesh renderings are combined with computational schlieren images to reveal the complex interactions present in a shock-plume interaction wind tunnel model and a prototype of the Low-Boom Flight Demonstrator. A favorable comparison of independent implementations of the entire simulation process provides evidence that each process is implemented correctly and sets a solid foundation for confidence in the nearfield prediction of each method.

sonic boom↗

NASA NTRSDate not supplied

Aluminum borohydride ammines as fuels for hybrid rocket motors: theoretical performance and particle synthesis

The aluminum borohydride ammines, Al(BH4)3·XNH3, are a family of complexes between aluminum borohydride and ammonia for which up to six moles of ammonia can be complexed per mole of aluminum borohydride. Two of these complexes, the diammine (X = 2) and hexammine (X = 6) are of particular interest for use in hybrid rocket motors as particle additives and stand alone fuels. This study compares these compounds against other metal hydrides for their potential to increase the regression rate of solid fuel grains. The theoretical performance of the diammine as a stand alone fuel paired with non-toxic oxidizers is also investigated. The low temperature and good performance of these combinations make them of interest for low cost orbital maneuvering thrusters. Finally, results on the synthesis of Al(BH4)3·6NH3 and its thermal characterization are presented.

hybrid rockets↗

NASA NTRS2021

An Evolutionary System of Mineralogy. Part III: Primary Chondrule Mineralogy (4566 to 4561 Ma)

Information-rich attributes of minerals reveal their physical, chemical, and biological modes of origin in the context of planetary evolution, and thus they provide the basis for an evolutionary system of mineralogy. Part III of this system considers the formation of 43 different primary crystalline and amorphous phases in chondrules, which are diverse igneous droplets that formed in environments with high dust/gas ratios during an interval of planetesimal accretion and differentiation between 4566 and 4561 Ma. Chondrule mineralogy is complex, with several generations of initial droplet formation via various proposed heating mechanisms, followed in many instances by multiple episodes of reheating and partial melting. Primary chondrule mineralogy thus reflects a dynamic stage of mineral evolution, when the diversity and distribution of natural condensed solids expanded significantly.

Classification↗

NASA NTRS2023

Constraining the Venus Interior Structure With Future VERITAS Measurements of the Gravitational Atmospheric Loading

The complex dynamics of the Venus atmosphere produces a periodic mass redistribution pattern that creates a time-variable modulation of the gravity field of Venus. This gravity signal depends on the net transport of mass across the globe and on the response of the solid body to the normal loading of its crust imparted by the atmosphere. In this work, we explore the possibility of measuring this phenomenon with VERITAS, a NASA Discovery-class mission. By simulating the gravity science experiment, we explore the possibility of measuring the response of Venus to the atmospheric loading, parametrized by the loading Love numbers ( 𝑘 𝑙 ' ), and assess the dependence of these parameters on fundamental interior structure properties. Using the most recent models of Venus' interior, we compute the Venus Love numbers in a compressible viscoelastic setting and compare them with the predicted uncertainty of the VERITAS measurements. We show that VERITAS will measure 𝑘 2 ' at the 4% level and that this measurement could possibly help to distinguish between different equally plausible interior structure models, especially allowing us to distinguish different rheological laws. We also show that a measurement campaign such as the VERITAS gravity science investigation has the potential of measuring 𝑘 2 ' not only at the loading forcing frequency, but also at the tidal frequency, ultimately providing a way to probe the response of the planet at different forcing periods.

Atmospheric tides↗

NASA NTRSDate not supplied

Atmospheric Escape and Planetary Atmosphere Evolution. the Complex Role of Magnetization

Exoplanetary research is currently steered by investigations into the characteristics and evolution of their atmospheres. The fundamental inquiries encompass whether a given exoplanet possesses an atmosphere and, if so, how its attributes have evolved over time. The atmospheric composition reflects a delicate equilibrium between the inbound and outbound flows of volatiles, whether between space, surface, or between liquid and solid phases. Understanding atmospheric escape is, therefore, a critical facet of such studies. Especially, exoplanets that are relatively light and situated near their host stars are prone to substantial atmospheric loss, potentially resulting in barren celestial bodies. Thus, it becomes vital to comprehend the atmospheric responses to the host stars' activities, alongside other factors influencing atmospheric evolution. In that context, there persists a common narrative in the scientific community that frames a planetary magnetic field as a 'shield' against atmospheric escape. However, this study challenges the oversimplification of this premise, taking a closer look at the nuanced role magnetization plays in planetary atmospheric defense mechanisms. We will review the escape processes in the light of the different mechanisms and of the recent observations to highlight which processes have to carefully be taken into account.

Guillaume Gronoff↗

DOE OSTI2020

Analytical integration of the tractions induced by non-singular dislocations on an arbitrary shaped triangular quadratic element

Here, an analytical model is proposed to evaluate the nodal force induced by a segment of dislocation upon an arbitrary shaped triangular element. This calculation is required in hybrid methods that associate dislocation dynamics to boundary or finite element to solve simultaneously the evolution of large ensembles of dislocations with complex boundary conditions. Nodal forces are defined as the triple integration of the unbalanced traction field induced by a straight dislocation upon the surface of the element. Following our previous approach (Queyreau et al 2014 Modelling Simul. Mater. Sci. Eng. 22 035004) on a simpler geometry and in the case of linear isotropic elasticity, triple integrals are solved by sequences of integration by parts that exhibit recurrence relations. The traction field is defined and finite everywhere even at the core of dislocations, thanks to the use of the non-singular stress expression formulated by Cai et al (2006 J. Mech. Phys. Solids 54 561–587). The nodal force expressions can be used when considering both a single convolution or double convolution of the Green's function with the core distribution. A solution is also proposed for the case of a semi-infinite segment through the study of the asymptotic behavior of the analytical expressions. The proposed approach is exact and very computationally efficient. The choice of an arbitrary shaped triangular element and quadratic shape functions allow the consideration of complex geometries and comply with automatic meshing procedures. These analytical expressions could also be employed to estimate dislocation interactions with interfaces.

42 ENGINEERING↗

DOE OSTI2023

Probing rutile solid-phase crystallization of atomically mixed Mn-alloyed TiO 2 coatings through XANES analysis

Phase transformation via dopant introduction is an emerging strategy for tuning the electronic and catalytic properties of oxides. However, developing a general theory of ternary alloys and their microstructure evolution remains challenging due to the knowledge gaps in how point defects such as dopants lead to the formation of complex or metastable phases. We investigate the influence of Mn concentration and annealing temperature on the microstructure evolution of amorphous Mn-alloyed TiO 2 synthesized via Atomic Layer Deposition. In conclusion, our findings reveal a new crystallization pathway resulting in a direct amorphous TiO 2 to rutile transformation without an intermediate anatase phase and our multi-parameter thermal processing conditions show potential for AI-assisted data acquisition and analysis for studying complex oxide coatings.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Thermal perturbation of NMR properties in small polar and non-polar molecules

Water is an important constituent in an abundant number of chemical systems; however, its presence complicates the analysis of in situ 1 H MAS NMR investigations due to water’s ease of solidification and vaporization, the large changes in mobility, affinity for hydrogen bonding interactions, etc., that are reflected by dramatic changes in temperature-dependent chemical shielding. To understand the signatures of water and other small molecules in complex environments, in particular how water interacts with the other molecules, in this work the thermally-perturbed NMR properties of water are investigated in detail by in situ MAS NMR. Our results substantially extend the previously published temperature-dependent 1 H and 17 O chemical shifts, linewidths, and spin-lattice relaxation times over a much wider range of temperatures and with significantly enhanced thermal resolution. The following major results are obtained: Hydrogen bonding is clearly shown to weaken at elevated temperatures in both 1 H and 17 O spectra, showing an increase in chemical shielding. At low temperatures, tetrahedral domains of H-bonding networks are evidenced and the observation of solid ice is made under in situ MAS conditions. The 1 H chemical shift properties in other small polar and non-polar molecules have also been described over a range of temperatures, showing the dramatic effect hydrogen bonding perturbation. Gas phase species are described where chemical exchange between gas and liquid phases plays an important role on the observed NMR shifts. The results disclosed herein lay the foundation for a clearer interpretation of complex systems during the increasingly popular in situ NMR characterization at elevated temperatures and pressures for studying chemical systems containing water molecules.

17O NMR↗

DOE OSTI2020

Thermal stability of oxidized ultrathin Li films on TZM for plasma facing components

For improved understanding of the behavior of Li plasma facing components (PFCs) in the presence of oxygen impurities, we report on the thermal stability of ultrathin (up to 1.0 nm) LiO x films on a titanium-zirconium-molybdenum (TZM) alloy substrate over the temperature range of 310–1400 K. LiO x films were prepared by either post-oxidation of Li films or Li films deposited on an oxygen-precovered TZM surface. Thermal stability of these films was studied using a combination of temperature programmed desorption (TPD), X-ray photoelectron spectroscopy (XPS), and low-energy ion scattering (LEIS). For post-oxidized Li films, TPD showed that no Li desorption occurred until temperatures above 620 K, and then Li desorbed from the surface via at least three desorption peaks. The O 1s XPS spectra on the post-oxidized films at 310 K indicate the formation of lithium oxide (Li2O) and peroxide/hydroxide (Li 2 O 2 /LiOH). The peroxide/hydroxide converts to oxide after heating to 680 K with no desorption of Li or O 2 , and then this film decomposes to liberate Li into the gas phase while leaving oxygen at the TZM surface. Heating the LiO x films to 1070 K led to a solid-state reaction with surface Mo atoms of the substrate to form a condensed binary lithium molybdenum oxide (LixMoOy) phase, which upon further heating decomposed to liberate gas phase binary lithium molybdenum oxide species. Li deposition on an oxygen-precovered TZM surface formed a complex, highly stable, oxygen rich, Li-O-Mo interfacial oxide. Li desorption from multilayer Li films on oxygen-precovered TZM surfaces occurred in a metallic Li multilayer peak and three other oxide-derived peaks. These results support the improved thermal stability of oxidized lithium as compared to metallic Li and have implications for Mo impurity transport into the plasma at high temperatures.

36 MATERIALS SCIENCE↗

DOE OSTI2023

The microstructure and He + ion irradiation behavior of novel low-activation W-Ta-Cr-V refractory high entropy alloy for nuclear applications

Microstructure and nanohardness of a nearly equimolar W-Ta-Cr-V high entropy alloy (HEA), as well as its irradiation response under He + irradiation, were investigated. The single-phase body-centered cubic nanostructured alloy with a 1 µm thick layer was fabricated on a silicon substrate using a magnetron sputtering method. The HEA film has a complex microstructure consisting of micrometric domains that exhibit internal nanostructure controlled by their crystal orientation. The measured nanohardness of the W-Ta-Cr-V alloy is 13 ± 2 GPa, which significantly exceeds the hardness of nanocrystalline tungsten as a result of the high solid-solution strengthening effect. In order to evaluate the irradiation resistance of the HEA film, the material was irradiated with 200 keV He + ions at room temperature, with two different ion fluences: 1 × 10 16 and 5 × 10 16 ions/cm 2 . Using transmission electron microscopy, a high density of extremely fine He bubbles is observed that were uniformly distributed in the matrix. The increase of He + ion fluence increased the density of bubbles, whereas their size remained at a similar level, which indicates that the damage proceeds by the nucleation of additional He bubbles, not by their growth.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Electronic Structures of Iron in Oxide Glasses via 1s3p Resonant Inelastic X-ray Scattering

Electronic structures of iron in glasses are essential for unraveling the effect of transition metals on amorphous networks and controlling the electro-optical and transport properties of advanced glasses and amorphous energy-storing materials. The electronic configurations around iron in glasses, however, remain not well understood due to the structural disorders arising from multiple iron species with distinct valence, coordination, and spin states. Here, the first 1s3p resonant inelastic X-ray scattering (RIXS) for oxide glasses identifies hidden electronic configurations for Fe 2+ and Fe 3+ in amorphous networks. The results allow us to quantify the composition-induced evolution of oxygen ligand–field interactions of high-spin Fe 3d states with varying valence and coordination environments in complex glasses. The distinct electronic structures account for the electronic origins of iron-induced changes in the glass properties. The results offer prospects for a simultaneous probing of valence, coordination, and spin states of transition metals in diverse multicomponent oxide glasses and functional amorphous solids via 1s3p RIXS.

Kim, Yong-Hyun [Seoul National Univ. (Korea, Repub↗

DOE OSTI2025

Systematic softening in universal machine learning interatomic potentials

Machine learning interatomic potentials (MLIPs) have introduced a new paradigm for atomic simulations. Recent advancements have led to universal MLIPs (uMLIPs) that are pre-trained on diverse datasets, providing opportunities for universal force fields and foundational machine learning models. However, their performance in extrapolating to out-of-distribution complex atomic environments remains unclear. In this study, we highlight a consistent potential energy surface (PES) softening effect in three uMLIPs: M3GNet, CHGNet, and MACE-MP-0, which is characterized by energy and force underprediction in atomic-modeling benchmarks including surfaces, defects, solid-solution energetics, ion migration barriers, phonon vibration modes, and general high-energy states. The PES softening behavior originates primarily from the systematically underpredicted PES curvature, which derives from the biased sampling of near-equilibrium atomic arrangements in uMLIP pre-training datasets. Our findings suggest that a considerable fraction of uMLIP errors are highly systematic, and can therefore be efficiently corrected. We argue for the importance of a comprehensive materials dataset with improved PES sampling for next-generation foundational MLIPs.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Probing electrolyte–silica interactions through simulations of the infrared spectroscopy of nanoscale pores

The structural and dynamical properties of nanoconfined solutions can differ dramatically from those of the corresponding bulk systems. Understanding the changes induced by confinement is central to controlling the behavior of synthetic nanostructured materials and predicting the characteristics of biological and geochemical systems. A key outstanding issue is how the molecular-level behavior of nanoconfined electrolyte solutions is reflected in different experimental, particularly spectroscopic, measurements. This is addressed here through molecular dynamics simulations of the OH stretching infrared (IR) spectroscopy of NaCl, NaBr, and NaI solutions in isotopically dilute HOD/D 2 O confined in hydroxylated amorphous silica slit pores of width 1–6 nm and pH ~2. In addition, the water reorientation dynamics and spectral diffusion, accessible by pump–probe anisotropy and two-dimensional IR measurements, are investigated. In this work, the aim is to elucidate the effect of salt identity, confinement, and salt concentration on the vibrational spectra. It is found that the IR spectra of the electrolyte solutions are only modestly blue-shifted upon confinement in amorphous silica slit pores, with both the size of the shift and linewidth increasing with the halide size, but these effects are suppressed as the salt concentration is increased. This indicates the limitations of linear IR spectroscopy as a probe of confined water. However, the OH reorientational and spectral diffusion dynamics are significantly slowed by confinement even at the lowest concentrations. The retardation of the dynamics eases with increasing salt concentration and pore width, but it exhibits a more complex behavior as a function of halide.

Mesoporous material↗

DOE OSTI2023

Will high-entropy carbides and borides be enabling materials for extreme environments?

Abstract The concept of multi-principal component has created promising opportunities for the development of novel high-entropy ceramics for extreme environments encountered in advanced turbine engines, nuclear reactors, and hypersonic vehicles, as it expands the compositional space of ceramic materials with tailored properties within a single-phase solid solution. The unique physical properties of some high-entropy carbides and borides, such as higher hardness, high-temperature strength, lower thermal conductivity, and improved irradiation resistance than the constitute ceramics, have been observed. These promising properties may be attributed to the compositional complexity, atomic-level disorder, lattice distortion, and other fundamental processes related to defect formation and phonon scattering. This manuscript serves as a critical review of the recent progress in high-entropy carbides and borides, focusing on synthesis and evaluations of their performance in extreme high-temperature, irradiation, and gaseous environments.

36 MATERIALS SCIENCE↗