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Complexity of the phenomena of panel flutter instability has resulted in the necessity of developing separate design criteria for a variety of flow conditions and panel configurations. Vehicle panel configurations with low aspect ratios are of interest in low supersonic flow, where boundary layer effects are important.
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.
The 2016–2017 central Italy seismic sequence occurred on an 80 km long normal-fault system. The sequence initiated with the Mw 6.0 Amatrice event on 24 August 2016, followed by the Mw 5.9 Visso event on 26 October and the Mw 6.5 Norcia event on 30 October. We analyze continuous data from a dense network of 139 seismic stations to build a high-precision catalog of ~900,000 earthquakes spanning a 1 yr period, based on arrival times derived using a deep-neural-network-based picker. Our catalog contains an order of magnitude more events than the catalog routinely produced by the local earthquake monitoring agency. Aftershock activity reveals the geometry of complex fault structures activated during the earthquake sequence and provides additional insights into the potential factors controlling the development of the largest events. Activated fault structures in the northern and southern regions appear complementary to faults activated during the 1997 Colfiorito and 2009 L’Aquila sequences, suggesting that earthquake triggering primarily occurs on critically stressed faults. Delineated major fault zones are relatively thick compared to estimated earthquake location uncertainties, and a large number of kilometer-long faults and diffuse seismicity were activated during the sequence. These properties might be related to fault age, roughness, and the complexity of inherited structures. The rich details resolvable in this catalog will facilitate continued investigation of this energetic and well-recorded earthquake sequence.
Complex magnetic materials are extremely attractive for revealing unconventional spin states and novel magnetic excitations. Here, we report the structural, thermodynamic, and magnetic properties of a novel magnetic material Li 2 Co 3 Se 4 O 12 based on x-ray and neutron diffraction, specific heat, magnetization, and x-ray photoelectron spectroscopy measurements. X-ray and neutron diffraction refinements reveal two Co sites Co (1) and Co (2) even though both are in the octahedral environment. While they are not connected along the b and c directions, these octahedra are edge-shared forming the Co (2) – Co (1) – Co (2) trimer chain along the a direction. The magnetic susceptibility exhibits the Curie-Weiss (CW) temperature dependence at high temperatures (above ∼50 K) with the negative CW temperature, a dip centered at T ⁎ ∼ 8.0 K, and an antiferromagnetic transition at T N = 3.3 K. The specific heat confirms that there is a phase transition at T N and a hump at T ⁎ . The long-range magnetic transition at T N implies that, in addition to the intra-chain interaction, there is strong inter-chain interaction, which is likely due to polarized SeO 3 bridging between chains. Single crystal neutron diffraction refinement reveals a complex magnetic structure with the angle between Co (1) and Co (2) moments ∼105°. Within the Co (2) – Co (1) – Co (2) trimer, two Co (2) moments are parallelly aligned. Surprisingly, the Co (1) moment (1.92μB) is only half of the Co (2) moment (3.96μB). There is likely the spin-state change for Co (1) from the high-spin state at T > T ⁎ to the low-spin state at T < T ⁎ , causing a dip in the magnetic susceptibility and a hump in the specific heat. When the magnetic field is applied, multiple metamagnetic transitions are found in all directions, implying field-driven magnetic excitations. Our results demonstrate rich magnetic properties of Li 2 Co 3 Se 4 O 12 that are sensitive to the external stimuli such as the magnetic field.
The method circumvents many of the existing difficulties in computational logic presently encountered in the direct analytical or numerical evaluation of the appropriate surface integral. It may be applied to complex spacecraft structures for computing the total force arising from either specular or diffuse reflection or even from non-Lambertian reflection and re-radiation.
Non-aqueous Mg-ion batteries offer a promising way to overcome safety, costs, and energy density limitations of state-of-the-art Li-ion battery technology. Here, we present a rigorous analysis of the magnesium aluminum chloride complex (MACC) in tetrahydrofuran (THF), one of the few electrolytes that can reversibly plate and strip Mg. We use ab initio calculations and classical molecular dynamics simulations to interrogate the MACC electrolyte composition with the goal of addressing two urgent questions that have puzzled battery researchers: (i) the functional species of the electrolyte, and (ii) the complex equilibria regulating the MACC speciation after prolonged electrochemical cycling, a process termed as conditioning, and after prolonged inactivity, a process called aging. A general computational strategy to untangle the complex structure of electrolytes, ionic liquids and other liquid media is presented. The analysis of formation energies and grand-potential phase diagrams of Mg–Al–Cl–THF suggests that the MACC electrolyte bears a simple chemical structure with few simple constituents, namely the electro-active species MgCl + and AlCl 4 - in equilibrium with MgCl 2 and AlCl 3 . Knowledge of the stable species of the MACC electrolyte allows us to determine the most important equilibria occurring during electrochemical cycling. We observe that Al deposition is always preferred to Mg deposition, explaining why freshly synthesized MACC cannot operate and needs to undergo preparatory conditioning. Similarly, we suggest that aluminum displacement and depletion from the solution upon electrolyte resting (along with continuous MgCl 2 regeneration) represents one of the causes of electrolyte aging. Finally, we compute the NMR shifts from shielding tensors of selected molecules and ions providing fingerprints to guide future experimental investigations.
Universal approaches to detect extraterrestrial life are required to determine whether life exists outside of earth. A significant limitation of current detection strategies is the absence of a reliable, universal approach. They do not provide mechanisms to detect life that has evolved distinctly from life on Earth. We hypothesize that the most basic, essential features of life that can be detected are that they decrease their internal entropy at the expense of free energy obtained from their surroundings and that they produce heat associated with metabolic reactions. We propose that by using a thermodynamic analysis of the energy associated with these fundamental components of life, one can readily quantify the degree of free energy difference between life forms or their remnants and their abiotic surroundings. Analysis of the free energy entropy term (and thus structural complexity) and enthalpy term (as a manifestation of the energy release caused by metabolic reactions) may provide definitive detection of the presence of life. As a part of our analysis we review data available in the literature about the thermodynamics of microbial growth to assess the extent microbial metabolism and growth may contribute to negative entropy of maintenance (metabolism) and structural complexity. Additionally, we evaluate the different mechanisms by which structural complexity can be measured using calorimetry. An experimental framework is considered using concepts from previous work that could be used to further validate the calorimetric methods for life detection by potentially differentiating between life forms or their remnants from an abiotic surrounding. Results obtained demonstrate the applications of this approach and indicate that modification of a microcalorimetric technique has potential for incorporation into a space exploration platform as a life-detection payload.
We report detailed magnetic, transport, heat-capacity, and neutron diffraction measurements of Ba 5 Ru 3 O 12 , a compound consisting of isolated Ru 3 O 12 trimers. We show that this system develops long-range antiferromagnetic ordering at T N ~ 60 K without structural distortion or metal-insulator-type transition, which is in sharp contrast to other Barium Ruthenate trimer systems such as 9R-BaRuO 3 and Ba 4 Ru 3 O 10 . A complex magnetic structure is revealed which is attributable to the magnetic frustration due to competing exchange interactions between Ru ions on different crystallographic sites within the Ru 3 O 12 trimer and different degree of orbital hybridization on different Ru-sites. In conclusion, we have also investigated the magnetic structure of Ba 4 Ru 3 O 10 for comparisons.
Herbig Ae/Be stars represent the early outcomes of star formation and the initial stages of planet formation at intermediate stellar masses. Understanding both of these processes requires detailed characterization of their disk structures and companion frequencies. We present new 3.7 μm imaging of the Herbig Be star MWC 297 from nonredundant masking observations on the phase-controlled, 23 m Large Binocular Telescope Interferometer. The images reveal complex disk structure on the scales of several au, as well as a companion candidate. We discuss physical interpretations for these features and demonstrate that the imaging results are independent of choices such as priors, regularization hyperparameters, and error-bar estimates. With an angular resolution of ∼17 mas, these data provide the first robust Extremely Large Telescope–resolution view of a distant young star.
The reactions of 2,6-di(2-oxazolyl)pyridine (L{sup 1}) and 2,6-bis[(S)-4-phenyl-2-oxazolyl]pyridine (L{sup 2}) with silver, copper and palladium salts to yield six new complexes: ([Ag{sub 5}(L{sup 1}){sub 5}](BF{sub 4}){sub 5}){sub n} (1), ([Ag(L{sup 1})](SbF{sub 6})){sub n} (2), [Cu{sub 4}I{sub 4}(L{sup 1}){sub 2}] (3), [Cu{sub 6}I{sub 6}(L{sup 1}){sub 2}] (4), [Pd(L′{sup 1})(OAc)] (5), [Pd(L′{sup 2})Cl] (6), which were fully characterized by single-crystal and powder X-ray diffraction, IR, elemental and thermogravimetric analyses. 1 and 2 are a pair of Ag-oxazoline helical chain structure complexes. The spiral directions of chains are opposite in 1, while identical in 2; the measurement of CD spectra can further confirm their meso and chiral structures. Complexes 3 and 4 show eight-nuclear and twelve-nuclear iodine–cuprous cluster structure. Their structural diversity is induced by different molar ratios of CuI:L{sup 1}. Complexes 5 and 6 are discrete mononuclear palladium complexes. In situ oxazolyl-ring-opening reactions take place in the syntheses of them and the L{sup 1} and the L{sup 2} were transformed to their oxazolyl-ring opened derivatives L′{sup 1} and L′{sup 2}. Moreover, fluorescence, non-linear optical properties, and ferroelectric properties have been investigated. - Graphical abstract: 2,6-di(2-oxazolyl)pyridine (L{sup 1}) reacts with silver and copper salts to yield helical and cluster structure complexes. - Highlights: • Helical and cluster structure complexes. • In situ oxazolyl-ring-opening reactions. • Fluorescence, non-linear optical properties, and ferroelectric properties.
Ultrasonic guided wave measurements in a long term structural health monitoring system are affected by measurement noise, environmental conditions, transducer aging and malfunction. This results in measurement variability which affects detection performance, especially in complex structures where baseline data comparison is required. This paper derives the optimal detector structure, within the framework of detection theory, where a guided wave signal at the sensor is represented by a single feature value that can be used for comparison with a threshold. Three different types of detectors are derived depending on the underlying structure’s complexity: (i) Simple structures where defect reflections can be identified without the need for baseline data; (ii) Simple structures that require baseline data due to overlap of defect scatter with scatter from structural features; (iii) Complex structure with dense structural features that require baseline data. The detectors are derived by modeling the effects of variabilities and uncertainties as random processes. Analytical solutions for the performance of detectors in terms of the probability of detection and false alarm are derived. A finite element model is used to generate guided wave signals and the performance results of a Monte-Carlo simulation are compared with the theoretical performance. initial results demonstrate that the problems of signal complexity and environmental variability can in fact be exploited to improve detection performance.
We have determined a 1.18 Å resolution X-ray crystal structure of a novel ruthenocenyle-6-aminopenicillinic acid in complex with CTX-M β-lactamase, showing unprecedented details of interactions between ruthenocene and protein. As the first product complex with an intact catalytic serine, the structure also offers insights into β-lactamase catalysis and inhibitor design.
The syntheses, crystal structures, and magnetic properties of two new copper(II) complexes with molecular formulas [Cu 7 (μ 2 -OH 2 ) 6 (μ 3 -O) 6 (adenine) 6 (NO 3 ) 2 6H 2 O (1) and [Cu 2 (μ 2 -H 2 O) 2 (adenine) 2 (H 2 O) 4 ](NO 3 ) 4 2H 2 O (2) are reported. We composed the heptanuclear compound of a central octahedral CuO 6 core sharing edges with six adjacent copper octahedra. In 2, the copper octahedra shares one equatorial edge. In both compounds, these basic copper cluster units are further linked by water bridges and bridging adenine ligands through N3 and N9 donors. All copper(II) centers exhibit Jahn-Teller distorted octahedral coordination characteristic of a d 9 center. Our study of the magnetic properties of the heptacopper complex revealed a dominant ferromagnetic intra-cluster interaction, while the dicopper complex exhibits antiferromagnetic intra-dimer interactions with weakly ferromagnetic inter-dimer interaction.
Additive manufacturing has offered great promise in fabricating materials and devices with complex structures and unique properties. In addition to complex structures, additive manufacturing also allows for local changes to material compositions and/or structure, ideal for combinatorial material investigations. Besides, advantages over freedom of design, mass customization, waste minimization and the capability to fast prototyping, the on-demand control of compositional distributions in low dimensional materials remains challenging. In this work, we demonstrate a combinatorial aerosol jet printing technique to create noble metal films with gradient compositions. Nanoparticle sizes and ink chemistry are critical for aerosol jet printing and sintering process in order to achieve defect free thin films. Ruthenium (Ru) and platinum (Pt) nanoparticles with size <5 nm were synthesized and formulated into printable inks. Further, after thermal sintering at temperature as low as 400 °C, printed nanoparticles formed highly reflective films free from microstructural defect. Alloy films of gradient compositions were realized via in-situ mixing Ru and Pt ink streams and varying the mixing ratio during the printing process. This combinatorial printing method provides great potential to rapidly transform nanoparticle inks into new materials compositions and structures unobtainable via conventional methods for high-throughput materials studies.
High-temperature phase transition of synthetic kogarkoite, Na{sub 3}SO{sub 4}F, has been studied by high-temperature X-ray powder and single-crystal diffraction. The temperature of the phase transition can be estimated as 112.5±12.5 °C. The low-temperature phase, α-Na{sub 3}SO{sub 4}F, at 293 K, is monoclinic, P2{sub 1}/m, a=18.065(3), b=6.958(1), c=11.446(1) Å, β=107.711(1)°, Z=12. The structure contains thirteen symmetrically independent Na sites with coordination numbers varying from 6 to 8, and six independent S sites. The high-temperature β-phase at 423 K is rhombohedral, R-3m, a=6.94(1), c=24.58(4) Å, Z=9. The crystal structure of both polymorphs of Na{sub 3}SO{sub 4}F can be described as a 9R antiperovskite polytype based upon triplets of face-sharing [FNa{sub 6}] octahedra linked into a three-dimensional framework by sharing corners. In the α-modification, the SO{sub 4} tetrahedra are completely ordered and located in the framework cavities. In the β-modification, there are only two symmetrically independent Na atoms in the structure. The main difference between the structures of the α- and β-phases is the degree of ordering of the SO{sub 4} tetrahedra: in the α-modification, they are completely ordered, whereas, in the β-modification, the complete disorder is observed, which is manifested in a number of low-occupied O sites around fully occupied S sites. The phase transition is therefore has an order–disorder character and is associated with the decrease of structural complexity measured as an information content per unit cell [577.528 bits for the low- (α) and 154.830 bits for the high- (β) temperature modifications]. - Graphical abstract: High-temperature phase transition of synthetic kogarkoite, Na{sub 3}SO{sub 4}F, revealed the existence of the monoclinic-to-rhombohedral phase transition at 112.5±12.5 °C. The phase transition has an order–disorder character and is associated with the decrease of structural complexity. - Highlights: • Phase transition in Na{sub 3}SO{sub 4}F (kogarkoite) has an order–disorder character. • Antiperovskite framework of F-centered octahedra has a high stability. • Information-based structural complexity decreases across the phase transition.
Novel computational strategies are presented for the analysis of large and complex structures. The strategies are based on generating the response of the complex structure using large perturbations from that of a simpler model, associated with a simpler structure (or a simpler mathematical/discrete model of the original structure). Numerical examples are presented to demonstrate the effectiveness of the strategies developed.
A variety of complex carbon nanotube (CNT) structures have been observed experimentally. These include sharp bends, branches, tori, and helices. They are believed to be formed by using topological defects such as pentagons and heptagons to connect different CNT. The effects of type, number, and arrangement (separation and orientation) of defects on atomic structures and energetics of complex CNT are investigated using topology, quantum mechanics and molecular mechanics calculations. Energetically stable models are derived for identification of observed complex CNT structures.
Evaluation of NASTRAN system based on large complex airframe analysis