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At least 1,567 records · Page 87

Hydrodynamic Stability of Liquid-Propellant Combustion: Landau's Problem Revisited

Hydrodynamic, or Landau, instability in combustion is typically associated with the onset of wrinkling of a flame surface, corresponding to the formation of steady cellular structures as the stability threshold is crossed. As its name suggests, it stems from hydrodynamic effects connected with thermal expansion across the reaction region. In the context of liquid-propellant combustion, the classical models that originally predicted this phenomenon have been extended to include the important effects that arise from a dynamic dependence of the burning rate on the local pressure and temperature fields. Thus, the onset of Landau instability has now been shown to occur for sufficiently small negative values of the pressure sensitivity of the burning rate, significantly generalizing previous classical results for this problem that assumed a constant normal burning rate. It has also been shown that the onset of instability occurs for decreasing values of the disturbance wave number as the gravitational-acceleration parameter decreases. Consequently, in an appropriate weak-gravity limit, Landau instability becomes a long-wave phenomena associated with the formation of large cells on the liquid-propellant surface. Additionally, a pulsating form of hydrodynamic instability has been shown to occur as well, corresponding to the onset of temporal oscillations in the location of the liquid/gas interface. This instability occurs for sufficiently large negative values of the pressure sensitivity, and is enhanced by increasing values of the burning-rate temperature sensitivity. It is further shown that for sufficiently small values of this parameter, there exists a stable range of pressure sensitivities for steady, planar burning such that the classical cellular form of hydrodynamic instability and the more recent pulsating form of hydrodynamic instability can each occur as the corresponding stability threshold is crossed. For larger thermal sensitivities, however, the pulsating stability boundary evolves into a C-shaped curve in the (disturbance-wave number, pressure-sensitivity) plane, indicating loss of stability to pulsating perturbations for all sufficiently large disturbance wavelengths. It is thus concluded, based on characteristic parameter values that an equally likely form of hydrodynamic instability in liquid-propellant combustion is of a nonsteady, long-wave nature, distinct from the steady, cellular form originally predicted by Landau.

Margolis, S. B.↗

Simulation studies for surfaces and materials strength

From intermolecular force studies, it is now known that the overall non-additive contribution to the lattice enegy is positive so that analysis based on only pairwise additivity suggests a shallower intermolecular potential than the true value. Two body contributions alone are also known to be categorically unable to even qualitatively describe some configurations of molecular clusters in the gas phase or the general relaxation and reconstruction of fcc crystal surfaces. In addition, the many-body contribution was shown to play a key role in the stability of certain crystal structures. In these recent analyses, a relatively simple potential energy function (PEF), comprising only a two-body Mie-type potential plus a three-body Axilrod-Teller-type potential, was found to be extremely effective. This same parametric PEF is applied to describe the bulk stability and surface energy for the diamond cubic structure. To test the stability condition, the FCC, BCC, diamond cubic, graphite and beta-tin structures were considered.

Halicioglu, T.↗

ASTROP2 users manual: A program for aeroelastic stability analysis of propfans

A user's manual is presented for the aeroelastic stability and response of propulsion systems computer program called ASTROP2. The ASTROP2 code preforms aeroelastic stability analysis of rotating propfan blades. This analysis uses a two-dimensional, unsteady cascade aerodynamics model and a three-dimensional, normal-mode structural model. Analytical stability results from this code are compared with published experimental results of a rotating composite advanced turboprop model and of nonrotating metallic wing model.

Narayanan, G. V.↗

Ionically Paired Layer-by-Layer Hydrogels: Water and Polyelectrolyte Uptake Controlled by Deposition Time

Despite intense recent interest in weakly bound nonlinear (“exponential”) multilayers, the underlying structure-property relationships of these films are still poorly understood. This study explores the effect of time used for deposition of individual layers of nonlinearly growing layer-by-layer (LbL) films composed of poly(methacrylic acid) (PMAA) and quaternized poly-2-(dimethylamino)ethyl methacrylate (QPC) on film internal structure, swelling, and stability in salt solution, as well as the rate of penetration of invading polyelectrolyte chains. Thicknesses of dry and swollen films were measured by spectroscopic ellipsometry, film internal structure—by neutron reflectometry (NR), and degree of PMAA ionization—by Fourier-transform infrared spectroscopy (FTIR). The results suggest that longer deposition times resulted in thicker films with higher degrees of swelling (up to swelling ratio as high as 4 compared to dry film thickness) and stronger film intermixing. The stronger intermixed films were more swollen in water, exhibited lower stability in salt solutions, and supported a faster penetration rate of invading polyelectrolyte chains. These results can be useful in designing polyelectrolyte nanoassemblies for biomedical applications, such as drug delivery coatings for medical implants or tissue engineering matrices.

36 MATERIALS SCIENCE↗

Structural constraint integration in a generative model for the discovery of quantum materials

Billions of organic molecules have been computationally generated, yet functional inorganic materials remain scarce due to limited data and structural complexity. Here, in this work, we introduce Structural Constraint Integration in a GENerative model (SCIGEN), a framework that enforces geometric constraints, such as honeycomb and kagome lattices, within diffusion-based generative models to discover stable quantum materials candidates. SCIGEN enables conditional sampling from the original distribution, preserving output validity while guiding structural motifs. This approach generates ten million inorganic compounds with Archimedean and Lieb lattices, over 10% of which pass multistage stability screening. High-throughput density functional theory calculations on 26,000 candidates shows over 95% convergence and 53% structural stability. A graph neural network classifier detects magnetic ordering in 41% of relaxed structures. Furthermore, we synthesize and characterize two predicted materials, TiPd 0.22 Bi 0.88 and Ti 0.5 Pd 1.5 Sb, which display paramagnetic and diamagnetic behaviour, respectively. Our results indicate that SCIGEN provides a scalable path for generating quantum materials guided by lattice geometry.

36 MATERIALS SCIENCE↗

Architectural Stabilization of a Gold(III) Catalyst in Metal-Organic Frameworks

Unimolecular decomposition pathways are challenging to address in transition-metal catalysis and have previously not been suppressed via incorporation into a solid support. Two robust metal-organic frameworks (IRMOF-10 and bio-MOF-100) are used for the architectural stabilization of a structurally well-defined gold(III) catalyst. The inherent rigidity of these materials is utilized to preclude a unimolecular decomposition pathway—reductive elimination. Through this architectural stabilization strategy, decomposition of the incorporated gold(III) catalyst in the metal-organic frameworks is not observed; in contrast, the homogeneous analog is prone to decomposition in solution. Finally, stabilization of the catalyst in these metal-organic frameworks precludes leaching and enables recyclability, which is crucial for productive heterogeneous catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Quantum spin helices more stable than the ground state: Onset of helical protection

Topological magnetic structures are promising candidates for resilient information storage. An elementary example is spin helices in one-dimensional easy-plane quantum magnets. To quantify their stability, we numerically implement the stochastic Schrödinger equation and time-dependent perturbation theory for spin chains with fluctuating local magnetic fields. Here, we find two classes of quantum spin helices that can reach and even exceed ground-state stability: spin-current-maximizing helices and, for fine-tuned boundary conditions, the recently discovered “phantom helices.” Beyond that, we show that the helicity itself (left or right rotating) is even more stable. We explain these findings by separated helical sectors and connect them to topological sectors in continuous spin systems. The resulting helical protection mechanism is a promising phenomenon for stabilizing helical quantum structures, e.g., in ultracold atoms and solid-state systems. We also identify a third type of phantom helix in the system.

1-dimensional spin chains↗

Magnetic Interactions of the Centrosymmetric Skyrmion Material Gd 2 PdSi 3

The experimental realization of magnetic skyrmion crystals in centrosymmetric materials has been driven by theoretical understanding of how a delicate balance of anisotropy and frustration can stabilize topological spin structures in applied magnetic fields. Recently, the centrosymmetric material Gd 2 PdSi 3 was shown to host a field-induced skyrmion crystal, but the skyrmion stabilization mechanism remains unclear. Here, we employ neutron-scattering measurements on an isotopically enriched polycrystalline Gd 2 PdSi 3 sample to quantify the interactions that drive skyrmion formation. Our analysis reveals spatially extended interactions in triangular planes, and large ferromagnetic interplanar magnetic interactions that are modulated by the Pd/Si superstructure. The skyrmion crystal emerges from a zero-field helical magnetic order with magnetic moments perpendicular to the magnetic propagation vector, indicating that the magnetic dipolar interaction plays a significant role. To conclude, our experimental results establish an interaction space that can promote skyrmion formation, facilitating identification and design of centrosymmetric skyrmion materials.

36 MATERIALS SCIENCE↗

Reverse Micelle Based Synthesis of Microporous Materials in Microgravity

Microporous materials include a large group of solids of varying chemical composition as well as porosity. These materials are characterized by channels and cavities of molecular dimensions. The framework structure is made up of interconnecting T-O-T' bonds, where T and T' can be Si, Al, P, Ga, Fe, Co, Zn, B and a host of other elements. Materials with Si-O-Al bonding in the framework are called zeolites and are extensively used in many applications. Ion-exchange properties of these materials are exploited in the consumer and environmental industries. Chemical and petroleum industries use zeolites as catalysts in hydrocarbon transform ations. Synthesis of new microporous frameworks has led to the development of new technologies, and thus considerable effort worldwide is expended in their discovery. Microporous materials are typically made under hydrothermal conditions. Influence of nature of starting reactants, structure directing agents, pH, temperature, and aging all have profound influence on the synthesis process. This is primarily because the most interesting open frameworks are not necessarily the stable structures in the reaction medium. Thus, the discovery of new frameworks is often tied to finding the right composition and synthesis conditions that allow for kinetic stabilization of the structure. This complexity of the synthesis process and limited understanding of it has made it difficult to develop directed is of microporous materials and most advances in this field have been made by trial and error. The basic issues in crystal growth of these materials include: (1) Nature of the nucleation process; (2) Molecular structure and assembly of nuclei; (3) Growth of nuclei into crystals; (4) Morphology control; and (5) Transformation of frameworks into other structures. The NASA-funded research described in this paper focuses on all the above issues and has been described in several publications. We present the highlights of our program, especially with the focus on possible experiments in microgravity.

Dutta, Prabir K.↗

In-situ synchrotron x-ray studies of the microstructure and stability of In 2 O 3 epitaxial films

We report on the synthesis, stability, and local structure of In2O3 thin films grown via rf-magnetron sputtering and characterized by in-situ x-ray scattering and focused x-ray nanodiffraction. We find that In2O3 deposited onto (0 0 1)-oriented single crystal yttria-stabilized zirconia substrates adopts a Stranski-Krastanov growth mode at a temperature of 850 degrees C, resulting in epitaxial, truncated square pyramids with (1 1 1) side walls. We find that at this temperature, the pyramids evaporate unless they are stabilized by a low flux of In2O3 from the magnetron source. We also find that the internal lattice structure of one such pyramid is made up of differently strained volumes, revealing local structural heterogeneity that may impact the properties of In2O3 nanostructures and films.

36 MATERIALS SCIENCE↗

Tuning the critical Li intercalation concentrations for MoX 2 bilayer phase transitions using classical and machine learning approaches

Transition metal dichalcogenides (TMDs) such as MoX 2 are known to undergo a structural phase transformation as well as a change in the electronic conductivity upon Li intercalation. These properties make them candidates for charge tunable ion-insertion materials that could be used in electro-chemical devices for neuromorphic computing applications. In this work we study the phase stability and electronic structure of Li-intercalated bilayer MoX 2 with X=S, Se or Te. Using first-principles calculations in combination with classical and machine learning modeling approaches we find that the energy needed to stabilize the conductive phase decreases with increasing atomic mass of the chalcogen atom X. A similar decreasing trend is found in the threshold Li concentration where the structural phase transition takes place. While the electronic conductivity increases with increasing ion concentration at low concentrations, we do not observe a conductivity jump at the phase transition point.

36 MATERIALS SCIENCE↗

Tunable White-Light Emission in Single-Cation-Templated Three-Layered 2D Perovskites (CH 3 CH 2 NH 3 ) 4 Pb 3 Br 10– x Cl x

Two-dimensional (2D) hybrid halide perovskites come as a family (B) 2 (A) n-1 PbnX 3n+1 (B and A= cations; X= halide). These perovskites are promising semiconductors for solar cells and optoelectronic applications. Among the fascinating properties of these materials is white-light emission, which has been mostly observed in single-layered 2D lead bromide or chloride systems (n = 1), where the broad emission comes from the transient photoexcited states generated by self-trapped excitons (STEs) from structural distortion. Here we report a multilayered 2D perovskite (n = 3) exhibiting a tunable white-light emission. Ethylammonium (EA+) can stabilize the 2D perovskite structure in EA 4 Pb 3 Br 10–x Cl x (x = 0, 2, 4, 6, 8, 9.5, and 10) with EA + being both the A and B cations in this system. Because of the larger size of EA, these materials show a high distortion level in their inorganic structures, with EA4Pb3Cl10 having a much larger distortion than that of EA 4 Pb 3 Br 10 , which results in broadband white-light emission of EA 4 Pb 3 Cl 10 in contrast to narrow blue emission of EA4Pb3Br10. The average lifetime of the series decreases gradually from the Cl end to the Br end, indicating that the larger distortion also prolongs the lifetime (more STE states). The band gap of EA 4 Pb 3 Br 10–x Cl x ranges from 3.45 eV (x = 10) to 2.75 eV (x = 0), following Vegard’s law. First-principles density functional theory calculations (DFT) show that both EA 4 Pb 3 Cl 10 and EA 4 Pb 3 Br 10 are direct band gap semiconductors. The color rendering index (CRI) of the series improves from 66 (EA 4 Pb 3 Cl 10 ) to 83 (EA 4 Pb 3 Br 0.5 Cl 9.5 ), displaying high tunability and versatility of the title compounds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Magnetic interactions in PdCrO 2 and their effects on its magnetic structure

We report a neutron scattering study of the metallic triangular lattice antiferromagnet PdCrO 2 . Powder neutron diffraction measurements confirm that the crystalline space group symmetry remains R$\bar{3}$m below T N . This implies that magnetic interactions consistent with the crystal symmetry do not stabilize the noncoplanar magnetic structure, which was one of two structures previously proposed on the basis of single crystal neutron diffraction measurements. Inelastic neutron scattering measurements find two gaps at low energies, which can be explained as arising from a dipolar-type exchange interaction. This symmetric anisotropic interaction also stabilizes a magnetic structure very similar to the coplanar magnetic structure, which was also suggested by the single crystal diffraction study. In conclusion, the higher-energy magnon dispersion can be modelled by linear spin-wave theory with exchange interactions up to sixth nearest neighbors, but discrepancies remain which hint at additional effects unexplained by the linear theory.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Doping effect of Al in LLZO

Lithium ion batteries have become a common use in most electronic devices and transportation. However, the use of liquid electrolytes poses a serious safe hazard due to their high flammability. The narrow operating temperature and voltage windows also limit further improvement of the energy density.Solid-state lithium batteries with the use of more stable and safer solid electrolyte have garnered much attention and could be the future choice for battery technology. A promising potential candidate for the solid electrolyte component is the garnet type Li 7 La 3 Zr 2 O 12 (LLZO) ceramic material since it possesses high ionic conductivity at room temperature and enables the use of high capacity lithium anode and high voltage/capacity cathodes.However, to form the stable cubic phase of LLZO and high densification,high sintering temperatures above 1100°C is typically required, which causes Lithium loss of the system.Many studieshave been taken to dop LLZO with various precursors such as Ga, Ta, and Al to stabilize the cubic structure and reduce calcination temperature, while the doping effect on sintering densification is still unclear. In this study Al doping along with ball milling were explored to stabilize the cubic phase of LLZO and improve densification, while reducing the amount of impurity phases. Samples were synthesized from the precursors Li 2 CO 3 , Al 2 O 3 , La 2 O 3 , and ZrO 2 by ball milling followed by heat treatment for 12 hours at 1000°C. XRD with Rietveld fitting was used to determine the two phases of LLZO (cubic, tetragonal) and other possible secondary phases. Furthermore,SEM with top and cross sectional views was conducted to investigate the morphology and microstructure of sintered pellets.

36 MATERIALS SCIENCE↗

Conformational Structure of Tyrosine, Tyrosyl-Glycine, and Tyrosyl-Glycyl-Glycine by Double Resonance Spectroscopy

We investigated the variation in conformation for the amino acid tyrosine (Y), alone and in the small peptides tyrosine-glycine (YC) and tyrosine-glycine-glycine (YGG), in the gas phase by using UV-UV and IR-UV double resonance spectroscopy and density functional theory calculations. For tyrosine we found seven different conformations, for YG we found four different conformations, and for YGG we found three different conformations. As the peptides get larger, we observe fewer stable conformers, despite the increasing complexity and number of degrees of freedom. We find structural trends similar to those in phenylalanine-glycine glycine (FGG) and tryptophan-glycine-glycine (WGG)j however) the effect of dispersive forces in FGG for stabilizing a folded structure is replaced by that of hydrogen bonding in YGG.

Abo-Riziq, Ali↗

The Large UV/Optical/Infrared Surveyor Decadal Mission Concept Thermal System Architecture

The Large Ultraviolet/Optical/Infrared (LUVOIR) Surveyor is one of four large strategic mission concept studies commissioned by NASA for the 2020 Decadal Survey in Astronomy and Astrophysics. Slated for launch to the second Lagrange point (L2) in the mid-to-late 2030s, LUVOIR seeks to directly image habitable exoplanets around sun-like stars, characterize their atmospheric and surface composition, and search for biosignatures, as well as study a large array of astrophysics goals including galaxy formation and evolution. Two observatory architectures are currently being considered which bound the trade-off between cost, risk, and scientific return: a 15-meter diameter segmented aperture primary mirror in a three-mirror anastigmat configuration, and an 8-meter diameter unobscured segmented aperture design. To achieve its science objectives, both architectures require milli-Kelvin level thermal stability over the optics, structural components, and interfaces to attain picometer wavefront RMS stability. A 270 Kelvin operational temperature was chosen to balance the ability to perform science in the near-infrared band and the desire to maintain the structure at a temperature with favorable material properties and lower contamination accumulation. This paper will focus on the system-level thermal designs of both LUVOIR observatory architectures. It will detail the various thermal control methods used in each of the major components - the optical telescope assembly, the spacecraft bus, the sunshade, and the suite of accompanying instruments - as well as provide a comprehensive overview of the analysis and justification for each design decision. It will additionally discuss any critical thermal challenges faced by the engineering team should either architecture be prioritized by the Astro2020 Decadal Survey process to proceed as the next large strategic mission for development.

Yang, Kan↗

The Large UV/Optical/Infrared Surveyor Decadal Mission Concept Thermal System Architecture

The Large Ultraviolet/Optical/Infrared (LUVOIR) Surveyor is one of four large strategic mission concept studies commissioned by NASA for the 2020 Decadal Survey in Astronomy and Astrophysics. Slated for launch to the second Lagrange point (L2) in the mid-to-late 2030s, LUVOIR seeks to directly image habitable exoplanets around sun-like stars, characterize their atmospheric and surface composition, and search for biosignatures, as well as study a large array of astrophysics goals including galaxy formation and evolution. Two observatory architectures are currently being considered which bound the trade-off between cost, risk, and scientific return: a 15-meter diameter segmented aperture primary mirror in a three-mirror anastigmat configuration, and an 8-meter diameter unobscured segmented aperture design. To achieve its science objectives, both architectures require milli-Kelvin level thermal stability over the optics, structural components, and interfaces to attain picometer wavefront RMS stability. A 270 Kelvin operational temperature was chosen to balance the ability to perform science in the near-infrared band and the desire to maintain the structure at a temperature with favorable material properties and lower contamination accumulation. This paper will focus on the system-level thermal designs of both LUVOIR observatory architectures. It will detail the various thermal control methods used in each of the major components - the optical telescope assembly, the spacecraft bus, the sunshade, and the suite of accompanying instruments - as well as provide a comprehensive overview of the analysis and justification for each design decision. It will additionally discuss any critical thermal challenges faced by the engineering team should either architecture be prioritized by the Astro2020 Decadal Survey process to proceed as the next large strategic mission for development.

Yang, Kan↗