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At least 325 records · Page 18

Materials Data on HoHSe by Materials Project

HoHSe crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ho3+ is bonded in a distorted trigonal planar geometry to three equivalent H1- and six equivalent Se2- atoms. All Ho–H bond lengths are 2.21 Å. All Ho–Se bond lengths are 2.94 Å. H1- is bonded in a trigonal planar geometry to three equivalent Ho3+ atoms. Se2- is bonded to six equivalent Ho3+ atoms to form a mixture of distorted face, edge, and corner-sharing SeHo6 pentagonal pyramids.

36 MATERIALS SCIENCE↗

Materials Data on YHSe by Materials Project

YHSe crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Y3+ is bonded in a distorted trigonal planar geometry to three equivalent H1- and six equivalent Se2- atoms. All Y–H bond lengths are 2.22 Å. All Y–Se bond lengths are 2.97 Å. H1- is bonded in a trigonal planar geometry to three equivalent Y3+ atoms. Se2- is bonded to six equivalent Y3+ atoms to form a mixture of distorted edge, face, and corner-sharing SeY6 pentagonal pyramids.

36 MATERIALS SCIENCE↗

Materials Data on ErHSe by Materials Project

ErHSe crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Er3+ is bonded in a distorted trigonal planar geometry to three equivalent H1- and six equivalent Se2- atoms. All Er–H bond lengths are 2.20 Å. All Er–Se bond lengths are 2.93 Å. H1- is bonded in a trigonal planar geometry to three equivalent Er3+ atoms. Se2- is bonded to six equivalent Er3+ atoms to form a mixture of distorted edge, corner, and face-sharing SeEr6 pentagonal pyramids.

36 MATERIALS SCIENCE↗

Materials Data on LuHSe by Materials Project

LuHSe crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Lu3+ is bonded in a distorted trigonal planar geometry to three equivalent H1- and six equivalent Se2- atoms. All Lu–H bond lengths are 2.17 Å. All Lu–Se bond lengths are 2.90 Å. H1- is bonded in a trigonal planar geometry to three equivalent Lu3+ atoms. Se2- is bonded to six equivalent Lu3+ atoms to form a mixture of distorted edge, corner, and face-sharing SeLu6 pentagonal pyramids.

36 MATERIALS SCIENCE↗

Materials Data on GdHSe by Materials Project

GdHSe crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Gd3+ is bonded in a distorted trigonal planar geometry to three equivalent H1- and six equivalent Se2- atoms. All Gd–H bond lengths are 2.25 Å. All Gd–Se bond lengths are 3.00 Å. H1- is bonded in a trigonal planar geometry to three equivalent Gd3+ atoms. Se2- is bonded to six equivalent Gd3+ atoms to form a mixture of distorted edge, corner, and face-sharing SeGd6 pentagonal pyramids.

36 MATERIALS SCIENCE↗

Materials Data on DyHSe by Materials Project

DyHSe crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Dy3+ is bonded in a distorted trigonal planar geometry to three equivalent H1- and six equivalent Se2- atoms. All Dy–H bond lengths are 2.22 Å. All Dy–Se bond lengths are 2.96 Å. H1- is bonded in a trigonal planar geometry to three equivalent Dy3+ atoms. Se2- is bonded to six equivalent Dy3+ atoms to form a mixture of distorted edge, face, and corner-sharing SeDy6 pentagonal pyramids.

36 MATERIALS SCIENCE↗

Materials Data on TbHSe by Materials Project

TbHSe crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tb3+ is bonded in a distorted trigonal planar geometry to three equivalent H1- and six equivalent Se2- atoms. All Tb–H bond lengths are 2.23 Å. All Tb–Se bond lengths are 2.97 Å. H1- is bonded in a trigonal planar geometry to three equivalent Tb3+ atoms. Se2- is bonded to six equivalent Tb3+ atoms to form a mixture of distorted corner, edge, and face-sharing SeTb6 pentagonal pyramids.

36 MATERIALS SCIENCE↗

Materials Data on Ta2BeO6 by Materials Project

BeTa2O6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Be2+ is bonded in a trigonal planar geometry to three O2- atoms. All Be–O bond lengths are 1.58 Å. Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–56°. There are a spread of Ta–O bond distances ranging from 1.92–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Be2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗

Capturing CO 2 in Quadrupolar Binding Pockets: Broadband Microwave Spectroscopy of Pyrimidine-(CO 2 ) n , n = 1,2

Pyrimidine has two in-plane CH(δ+)/N̈(δ–)/CH(δ+) binding sites that are complementary to the (δ–/2δ+/δ–) quadrupole moment of CO 2 . For this study, we recorded broadband microwave spectra over the 7.5–17.5 GHz range for pyrimidine-(CO 2 ) n with n = 1 and 2 formed in a supersonic expansion. Based on fits of the rotational transitions, including nuclear hyperfine splitting due to the two 14 N nuclei, we have assigned 313 hyperfine components across 105 rotational transitions for the n = 1 complex and 208 hyperfine components across 105 rotational transitions for the n = 2 complex. The pyrimidine-CO 2 complex is planar, with CO 2 occupying one of the quadrupolar binding sites, forming a structure in which the CO 2 is stabilized in the plane by interactions with the C–H hydrogens adjacent to the nitrogen atom. This structure is closely analogous to that of the pyridine-CO 2 complex studied previously by (Doran, J. L. J. Mol. Struct. 2012, 1019, 191–195). The fit to the n = 2 cluster gives rotational constants consistent with a planar cluster of C 2v symmetry in which the second CO 2 molecule binds in the second quadrupolar binding pocket on the opposite side of the ring. The calculated total binding energy in pyrimidine-CO 2 is –13.7 kJ mol –1 , including corrections for basis set superposition error and zero-point energy, at the CCSD(T)/ 6-311++G(3df,2p) level, while that in pyrimidine-(CO 2 ) 2 is almost exactly double that size, indicating little interaction between the two CO 2 molecules in the two binding sites. The enthalpy, entropy, and free energy of binding are also calculated at 300 K within the harmonic oscillator/rigid-rotor model. This model is shown to lack quantitative accuracy when it is applied to the formation of weakly bound complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Experimental Measurements of Soot and Soot Precursors of Sustainable Aviation Fuels

Sustainable Aviation Fuels (SAFs) are promising for decarbonizing the challenging-to-electrify aerospace sector and reducing yearly greenhouse gas emissions by thousands of tons. Developing predictive detailed chemical kinetic models for SAF (and traditional) fuel mixtures necessitates a robust experimental database to elucidate the intricate pyrolysis and oxidation chemistry of SAF fuel blend components. Two critical components of SAF surrogate mixtures are iso-dodecane isomers and trans-decalin. This report characterizes the structure of three slightly sooting, laminar, non-premixed, nitrogen-diluted Planar Mixing Layer Flames (PMLFs) fueled by either pure ethylene, ethylene doped with 1500ppm of either 2,2,4,6,6-pentamethyl-heptane or trans-decalin. The flames have the same stoichiometric mixture fraction and total mole fraction of fuels in the fuel stream (X F,F = X C2H4,F + X Dopant,F = 0.26), resulting in approximately the same maximum temperature (T max ≈ 1800 K) to highlight the effect of doping on soot and its gaseous precursors. The PMLF is unconfined and established between adjacent planar jets of the fuel and oxidizer streams surrounded by annular shielding nitrogen. The flow is stabilized by exhausting the hot buoyant flame products through a slot in a downstream plate onto which the cold flow impinges. Importantly, any horizontal cross-section of the PMLF has a self-similar thermochemical structure of a reactive boundary layer that grows at increasing Height Above the Burner (HAB). Therefore, the horizontal cross-sections of a PMLF can be modeled as a One-Dimensional Counterflow Flame (1D-CF) with very low strain rates which are unachievable in traditional CFs and yield a structure that is several millimeters thick. In brief, the PMLF is ideal for performing spatially resolved measurements with minimal effects of the sampling-induced perturbations, to develop and validate detailed chemical kinetic models on time scales of a few tens of milliseconds that are relevant in aviation applications. The horizontal profiles of C0-C18 gaseous species at HAB = 50 mm and soot volume fraction at 25 and 50 mm are measured using capillary sampling followed by GC-MS analyses and Laser Induced Emission Spectroscopy (LIES), respectively. Additionally, the Elastic Laser Light Scattering (E-LLS) coefficient is measured at HAB = 50 mm and 25 mm to determine the strain rates of the 1D-CFs equivalent to the characterized PMLF horizontal cross sections and the profile of the E-LLS equivalent diameter of soot. The comparison of the results in the base PMLF fueled only by ethylene with those in either doped PMLF in which 1500 ppm of ethylene are replaced with 2,2,4,6,6-pentamethyl-heptane or trans-decalin, reveals that the doping increases the mole fraction of several Polycyclic Aromatic Hydrocarbons (PAHs) at both HABs by a factor of approximately 2.5, and the soot volume fraction at both HABs by factors of ~1.5 for 2,2,4,6,6-pentamethyl-heptane and ~1.25 for trans-decalin doping, respectively. Conversely, doping causes a near doubling of the soot equivalent diameter only at HAB = 50 mm, without significant effects at 25 mm. The experimental results partially validate the tested state-of-the-art detailed chemical kinetic model and also point toward the further improvement of its predictive capabilities.

10 SYNTHETIC FUELS↗

Materials Data on LiAu by Materials Project

LiAu is alpha-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded in a distorted hexagonal planar geometry to six equivalent Au1- atoms. All Li–Au bond lengths are 2.73 Å. Au1- is bonded in a 6-coordinate geometry to six equivalent Li1+ atoms.

36 MATERIALS SCIENCE↗

Near-wake dynamics of a vertical-axis turbine

Cross-flow, or vertical-axis, turbines are a promising technology for capturing kinetic energy in wind or flowing water and their inherently unsteady fluid mechanics present unique opportunities for control optimization of individual rotors or arrays. To explore the potential for beneficial interactions between turbines in an array, as well as to characterize important cycle-to-cycle variations, coherent structures in the wake of a single two-bladed cross-flow turbine are examined using planar stereo particle image velocimetry in a water channel experiment. There are three main objectives in the present work. First, the mean wake structure of this high chord-to-radius ratio rotor is described, compared with previous studies, and a simple explanation for observed wake deflection is presented. Second, the unsteady flow is then analysed via the triple decomposition, with the periodic component extracted using a combination of traditional techniques and a novel implementation of the optimized dynamic mode decomposition. The latter method is shown to outperform conditional averaging and Fourier methods, as well as uncover frequencies suggesting a transition to bluff-body shedding in the far wake. Third, vorticity and finite-time Lyapunov exponents are then employed to further analyse the oscillatory wake component. Vortex streets on both sides of the wake are identified, and their formation mechanisms and effects on the mean flow are discussed. Strong axial (vertical) flow is observed in vortical structures shed on the retreating side of the rotor where the blades travel downstream. Time-resolved tracking of these vortices is performed, which demonstrates that vortex trajectories have significant rotation-to-rotation variation within one diameter downstream. This variability suggests it would be challenging to harness or avoid such structures at greater downstream distances.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Materials Data on PdN by Materials Project

PdN is Boron Nitride structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two PdN sheets oriented in the (0, 0, 1) direction. Pd2+ is bonded in a trigonal planar geometry to three equivalent N2- atoms. All Pd–N bond lengths are 1.95 Å. N2- is bonded in a trigonal planar geometry to three equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on GaN by Materials Project

GaN is Boron Nitride-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two GaN sheets oriented in the (0, 0, 1) direction. Ga3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Ga–N bond lengths are 1.85 Å. N3- is bonded in a trigonal planar geometry to three equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on PdN by Materials Project

PdN is Boron Nitride structured and crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two PdN sheets oriented in the (0, 0, 1) direction. Pd2+ is bonded in a trigonal planar geometry to three equivalent N2- atoms. There is two shorter (1.92 Å) and one longer (2.02 Å) Pd–N bond length. N2- is bonded in a trigonal planar geometry to three equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on EuGe2 by Materials Project

EuGe2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one EuGe2 sheet oriented in the (0, 0, 1) direction. Eu is bonded in a hexagonal planar geometry to six equivalent Ge atoms. There are four shorter (2.96 Å) and two longer (2.97 Å) Eu–Ge bond lengths. Ge is bonded in a distorted trigonal planar geometry to three equivalent Eu atoms.

36 MATERIALS SCIENCE↗

Materials Data on LiNiN by Materials Project

LiNiN crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.09 Å. Ni2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Ni–N bond lengths are 1.71 Å. N3- is bonded to three equivalent Li1+ and two equivalent Ni2+ atoms to form corner-sharing NLi3Ni2 trigonal bipyramids.

36 MATERIALS SCIENCE↗

Materials Data on Li4HN by Materials Project

Li4NH crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to two equivalent N3- and one H1- atom. There are one shorter (2.03 Å) and one longer (2.08 Å) Li–N bond lengths. The Li–H bond length is 1.92 Å. N3- is bonded in a 8-coordinate geometry to eight equivalent Li1+ atoms. H1- is bonded in a tetrahedral geometry to four equivalent Li1+ atoms.

36 MATERIALS SCIENCE↗