Open-Cage Copper Complexes Modulate Coordination and Charge Transfer
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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
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Coronae on Venus - Morphology, classification, and distribution
Venera 15/16 radar images of Venus show two circular features having no analog among the terrestrial planets: 21 coronae, which have a complex interior zone, and 11 corona-like features, which lack the ridge annuli of the coronae. Each of these two groups of features is subdivisible into three classes; coronae may be symmetrical, asymmetrical, and subdued, while corona-like structures are double, irregular, and heart-shaped. The various classes of both types of classes are interpreted as having a similar mode of origin, namely the uplift and volcanism generated by a thermal anomaly at depth, followed by gravitational relaxation.
Pronin, A. A.↗
Synthesis of single-qutrit circuits from Clifford+𝑅 gates
Here, we present two deterministic compilation algorithms for single-qutrit unitaries with O ( log 1 / ɛ ) gate depth. Each algorithm selects a nearby approximation to the target unitary and then exactly synthesizes the approximation over the Clifford + R basis. The first algorithm exhaustively searches over the group; while the second algorithm searches only for Householder reflections. The exhaustive search algorithm yields an average R count of 2.193 ( 11 ) + 8.621 ( 7 ) log 10 ( 1 / ɛ ) , albeit with a time complexity of O ( ɛ − 4.4 ) . The Householder search algorithm results in a larger average R count of 3.20 ( 13 ) + 10.77 ( 3 ) log 10 ( 1 / ɛ ) at a reduced time complexity of O ( ɛ − 0.42 ) , greatly extending the reach in ɛ . These costs correspond asymptotically to 35% and 69% more non-Clifford gates compared with synthesizing the same unitary with two qubits. Such initial results are encouraging for using the R gate as the nontransversal gate for qutrit-based computation.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Linearized Pair-Density Functional Theory with Spin–Orbit Coupling
Here, we include spin–orbit coupling (SOC) effects in linearized pair-density functional theory (L-PDFT), which is a multistate extension of multiconfiguration pair-density functional theory (MC-PDFT). Both 1-electron and 2-electron SOC integrals are computed using Breit-Pauli and Douglas–Kroll–Hess Hamiltonians in the atomic mean-field approximation. SO-L-PDFT removes the unphysical J-symmetry breaking observed in MC-PDFT. The accuracy of SO-L-PDFT is validated by calculations of zero-field splittings, fine-structure excitation energies, and low-energy excited-state spectra for a diverse group of atoms and molecules spanning the whole range of the periodic table, including atoms of groups 3, 11, and 13–17, the Ce 3+ and U 5+ ions, group 16 monohydrides, group 17 monoxides, lanthanide hexachlorides ([CeCl 6 ] 3− , [PrCl 6 ] 3− , and [NdCl 6 ] 3− ), actinyl ions ([UO 2 ] + , [NpO 2 ] 2+ ), and tricarbonatoactinyl complexes ([UO 2 (CO 3 ) 3 ] 5− , [NpO 2 (CO 3 ) 3 ] 4− ). We also compare the results to new spin–orbit-inclusive calculations by single-state and multistate multireference perturbation theory.
Hamiltonians↗
Lunar glasses, breccias, and chondrules.
Glasses from Apollo 11, 12, 14, and 15 soil samples have been grouped on the basis of their chemistry and appear to provide an independent tool for identifying the presence of various rock types. The glasses also appear to constitute a record of complex differentiation processes that seem to have taken place within the moon. A green glass, abundant in some samples from Hadley Delta, could have been formed from a previously proposed differentiation model. Four breccias are described briefly and certain similarities between impact features, including chondrules, in lunar samples and meteorites are noted.
Nellen, J.↗
Syntheses of Octasubstituted Metal Phthalocyanines for Nonlinear Optics
Many organic materials can be used as nonlinear optical media. Phthalocyanines are of special interest because they show an unusually large third order nonlinear response, they are thermally and photochemically stable and they can be formed into oriented thin films (Langmuir-Blodgett films). They also can be easily complexed by a large variety of metals, which place them at the interface between organics and organometallics, and allows for fine tuning of the macro cycle electronic properties by the coordinated metal and substituent groups. A series of 1,4,8,11,15,18,22,25-octaalkoxy metal-free and metal phthalocyanines and 2,3,9,10,16,17,23,24-octaalkoxy metal phthalocyanines has been synthesized. Their nonlinear optical properties have been measured. The physical properties of all the phthalocyanines synthesized in this work are subject to both acid and solvent effects.
Guo, Huaisong↗
Organometallic Polymeric Conductors
For aerospace applications, the use of polymers can result in tremendous weight savings over metals. Suitable polymeric materials for some applications like EMI shielding, spacecraft grounding, and charge dissipation must combine high electrical conductivity with long-term environmental stability, good processability, and good mechanical properties. Recently, other investigators have reported hybrid films made from an electrically conductive polymer combined with insulating polymers. In all of these instances, the films were prepared by infiltrating an insulating polymer with a precursor for a conductive polymer (either polypyrrole or polythiophene), and oxidatively polymerizing the precursor in situ. The resulting composite films have good electrical conductivity, while overcoming the brittleness inherent in most conductive polymers. Many aerospace applications require a combination of properties. Thus, hybrid films made from polyimides or other engineering resins are of primary interest, but only if conductivities on the same order as those obtained with a polystyrene base could be obtained. Hence, a series of experiments was performed to optimize the conductivity of polyimide-based composite films. The polyimide base chosen for this study was Kapton. 3-MethylThiophene (3MT) was used for the conductive phase. Three processing variables were identified for producing these composite films, namely time, temperature, and oxidant concentration for the in situ oxidation. Statistically designed experiments were used to examine the effects of these variables and synergistic/interactive effects among variables on the electrical conductivity and mechanical strength of the films. Multiple linear regression analysis of the tensile data revealed that temperature and time have the greatest effect on maximum stress. The response surface of maximum stress vs. temperature and time (for oxidant concentration at 1.2 M) is shown. Conductivity of the composite films was measured for over 150 days in air at ambient temperature. The conductivity of the films dropped only half an order of magnitude in that time. Films aged under vacuum at ambient temperature diminished slightly in conductivity in the first day, but did not change thereafter. An experimental design approach will be applied to maximize the efficiency of the laboratory effort. The material properties (initial and long term) will also be monitored and assessed. The experimental results will add to the existing database for electrically conductive polymer materials. Attachments: 1) Synthesis Crystal Structure, and Polymerization of 1,2:5,6:9,10-Tribenzo-3,7,11,13-tetradehydro(14) annulene. 2) Reinvestigation of the Photocyclization of 1,4-Phenylene Bis(phenylmaleic anhydride): Preparation and Structure of (5)Helicene 5,6:9,10-Dianhydride. 3) Preparation and Structure Charecterization of a Platinum Catecholate Complex Containing Two 3-Ethynyltheophone Groups. and 4) Rigid-Rod Polymers Based on Noncoplanar 4,4'-Biphenyldiamines: A Review of Polymer Properties vs Configuration of Diamines.
Youngs, Wiley J.↗
Evidence for Extended Aqueous Alteration in CR Carbonaceous Chondrites
We are currently studying the chemical interrelationships between the main rockforming components of carbonaceous chondrites (hereafter CC), e.g. silicate chondrules, refractory inclusions and metal grains, and the surrounding meteorite matrices. It is thought that the fine-grained materials that form CC matrices are representing samples of relatively unprocessed protoplanetary disk materials [1-3]. In fact, modern non-destructive analytical techniques have shown that CC matrices host a large diversity of stellar grains from many distinguishable stellar sources [4]. Aqueous alteration has played a role in homogeneizing the isotopic content that allows the identification of presolar grains [5]. On the other hand, detailed analytical techniques have found that the aqueously-altered CR, CM and CI chondrite groups contain matrices in which the organic matter has experienced significant processing concomitant to the formation of clays and other minerals. In this sense, clays have been found to be directly associated with complex organics [6, 7]. CR chondrites are particularly relevant in this context as this chondrite group contains abundant metal grains in the interstitial matrix, and inside glassy silicate chondrules. It is important because CR are known for exhibiting a large complexity of organic compounds [8-10], and only metallic Fe is considered essential in Fischer-Tropsch catalysis of organics [11-13]. Therefore, CR chondrites can be considered primitive materials capable to provide clues on the role played by aqueous alteration in the chemical evolution of their parent asteroids.
Trigo-Rodriquez, J. M.↗
Sensor equipment of the German earth scientific airplane program
The German airplane program for earth scientific research supports the work of a vast staff of earth scientists from universities and federal agencies. Due to their fields of interest, which are in oceanography, hydrology, geology, ecology, and forestry, five test areas were selected which are spread all over Germany. The sensor package, which was designed in accordance with the requirements of this group of scientists, will be installed in a DO 28 D2 type airplane. The sensor equipment consists of a series of 70-mm cameras having different film/filter combinations, a photogrammetric camera, an infrared radiometer, an 11-channel multispectral line scanner, a LANDSAT-compatible radiometer, and a complex avionic system. Along with the airplane, a truck will be equipped with a set of radiometers and other sensor devices for extensive ground-truth measurement; this also includes a cherry picker.
Seige, P.↗
Environmental projects, volume 11. Environmental assessment: Addition to operations building, Mars site
An Environmental Assessment was performed of the proposed addition to building G-86 at the Mars Site, which will provide space for new electronic equipment to consolidate the Deep Space Network (DSN) support facilities from other Goldstone Deep Space Communication Complex (GDSCC) sites at the Mars Site, and will include a fifth telemetry and command group with its associated link monitor, control processor, and operator consoles. The addition of these facilities will increase the capability of the DSN to support future sophisticated NASA spacecraft missions such as the International Solar and Terrestrial Physics (ISTP) Program. The planned construction of this building addition requires an Environmental Assessment (EA) document that records the existing environmental conditions at the Mars Site, that analyzes the environmental effects that possibly could be expected from the construction and use of the new building addition, and that recommends measures to be taken to mitigate any possible deleterious environmental effects.
Source record↗
Near-IR Luminescence Tuning in a Series of Chalcogenophene Carboxylate-Decorated Neodymium Dimers
Here, the solvothermal synthesis of a series of Nd dimers decorated with various chalcogenophene carboxylates and 2,2':6',2"-terpyridine of the general formula, [Nd 2 (µ-XC 5 H 3 O 2 ) 2 (XC 5 H 3 O 2 ) 4 (N 3 C 15 H 11 ) 2 (H 2 O) 2 ] where X = O, S, Se, and Te, is reported. The solid-state structures were characterized using single-crystal X-ray diffraction (scXRD) and all the complexes are isomorphous, despite substitution of the heterocyclic chalcogen; phase purity was confirmed via powder X-ray diffraction (pXRD). Vibrational spectroscopy was collected and correlations between chalcogen identity and the binding strength of the carboxylate groups of the chalcogenophene ligands with each metal center were shown to be independent of chalcogen identity. All four complexes displayed Nd(III)-based near-IR luminescence and exhibited ligand-sensitized emission. Varying the chalcogenophene chromophore enabled tuning of the sensitizing triplet state energy level, as evidenced by an 8-fold increase in the sensitization of the TeCA-decorated dimer relative to the other chalcogenophene congeners. This behavior was rationalized by comparing the Nd(III) acceptor and ligand donor states across the series. The donor triplet state of each ligand was estimated via low-temperature (77 K) phosphorescence measurements from 1:1 mixtures with Gd(III); these were found to be 24,631 cm –1 for furan-2-carboxylic acid (FCA), 23,764 cm –1 for thiophene-2-carboxylic acid (TCA), 22,548 cm –1 for selenophene-2-carboxylic acid (SeCA), and 21,186 cm –1 for tellurophene-2-carboxylic acid (TeCA). The greater sensitization efficiency of TeCA is the result of well-matched ligand donor and metal acceptor levels and thus suppression of nonradiative back-energy transfer. More broadly, triplet energy level information for these ligands serves as a guide for future application to other target metals based on the electronic properties necessary to effect efficient sensitization.
Coordination Chemistry↗
Strength Modeling Report
Strength modeling is a complex and multi-dimensional issue. There are numerous parameters to the problem of characterizing human strength, most notably: (1) position and orientation of body joints; (2) isometric versus dynamic strength; (3) effector force versus joint torque; (4) instantaneous versus steady force; (5) active force versus reactive force; (6) presence or absence of gravity; (7) body somatotype and composition; (8) body (segment) masses; (9) muscle group envolvement; (10) muscle size; (11) fatigue; and (12) practice (training) or familiarity. In surveying the available literature on strength measurement and modeling an attempt was made to examine as many of these parameters as possible. The conclusions reached at this point toward the feasibility of implementing computationally reasonable human strength models. The assessment of accuracy of any model against a specific individual, however, will probably not be possible on any realistic scale. Taken statistically, strength modeling may be an effective tool for general questions of task feasibility and strength requirements.
Badler, N. I.↗
Digital camera imagery for vegetation phenology, Seward Peninsula, Alaska, 2022-2023
Timelapse camera images from Council Mile Marker (MM) 71, Kougarok MM 64, Kougarok Fire Complex (KFC), and Teller MM 27 NGEE-Arctic field sites on the Seward Peninsula, Alaska, captured from July 2022 to July 2023. Eight Wingscape Timelapse Pro cameras, and thirty-one Power-interval Camera Automation Modules (PiCAMs) designed by Brookhaven National Laboratory?s Terrestrial Ecosystem Science and Technology (TEST) group were deployed targeting patches of low and tall shrubs (including Alnus sp. and Salix sp.) and general vegetation and landscape views. Images from Wingscape cameras were recorded at hourly intervals from 11 AM to 2 PM, and images from PiCAMs were recorded at 5 hourly intervals from 12 AM to 8 PM, continuously for 12 months and capture vegetation phenology, snow accumulation and snow melt events. This data package includes images (*.jpg), organized by site and camera ID, and metadata with details of the cameras used, number of images recorded, start and end dates, GPS locations and example fields of view. The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research. The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska. Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).
54 ENVIRONMENTAL SCIENCES↗
Morphology and elemental composition analysis by size of rocket particulate effluent
Particulate samples collected on six stages of a quartz crystal microbalance cascade impactor mounted in an aircraft traversing the plume of a large solid-fueled rocket are analyzed, postflight, by scanning electron microscopy (SEM) and energy dispersed X-ray (EDXRA). The results indicate the morphology and elemental composition of the particles fall into several distinct groups. Those larger than about 0.5 micron in diameter and nearly spherical in shape contain, among elements with atomic numbers of 11 and higher, only aluminum, suggesting they are aluminum oxide formed in the solid rocket fuel combustion. Still larger but less symmetrical particles contain only sodium and chlorine. Particles much smaller than 0.5 micron seem to end up as agglomerates after impaction (or during the impaction process), and show a complex elemental make-up of Na, Al, S, Cl, K, Ca, Fe and Zn. The unagglomerated single particles smaller than 0.2 micron, on the other hand, show no evidence of elements above atomic number 11 at all, suggesting they may be carbon or hydrocarbon particles.
Chuan, R. L.↗
Three views of two giant streams: Aligned observations at 1 AU, 4.6 AU, and 5.9 AU
A close radial alignment of the Interplanetary Monitoring Platform (IMP) and Pioneers 10 and 11 spacecraft in 1974 allows a nearly unambiguous, empirical study of the radial evolution of the interaction regions of two contrasting weak and strong, giant streams. The study confirms the main aspects of the standard model of corotating interaction regions: an expanding and strengthening pair of forward-reverse shocks sandwich a stream interface. It adds the follwoing concepts: stream group speed--the speed at the stream interface tends to remain constant with distance; corotating stream complexes--interaction regions can include features like noncompressive density enhancements and streamer belts; secondary interfaces--a possible precursor to the reverse shock; and emerging stream interfaces--one emerged between 1 AU and 4.6 AU. The study uses the conservation specific entropy to correlate features between spacecraft.
Siscoe, George↗
f-Element complexes with benzyl and cyclohexyl substituted trihydroborates
Actinide complexes containing the simplest borohydrides (BH 4 ) 1- and (MeBH 3 ) 1- can exhibit remarkably highly volatility, which creates unique hazards and handling challenges, especially when making measurements on solid samples under vacuum. Here we describe efforts to prepare new actinide borohydride complexes with attenuated volatility by adding bulkier benzyl (Bn) and cyclohexyl (Cy) substituents to boron. Reactions of ThCl 4 , UI 3 (thf) 4 , and NdI 3 with the mixed alkali metal salt Li/K(BnBH 3 )(thf) n yielded Th(BnBH 3 ) 4 (thf) 2 , U(BnBH 3 ) 4 (thf) 2 , and K[Nd(BnBH 3 ) 4 ], respectively. Notable amongst these, the reaction with UI 3 (thf) 4 proceeds via oxidation of U(III) to U(IV) despite the presence of reducing borohydride ligands. Similarly, reactions of the same metal halides with four equivalents of Li(CyBH 3 )(Et 2 O) n yielded Th(CyBH 3 ) 4 , U(CyBH 3 ) 4 (thf) 2 , and [Li(Et 2 O) 3 ][Nd(CyBH 3 ) 4 ]. Single crystal X-ray diffraction studies of the M(BnBH 3 ) 4 (thf) 2 complexes with M = Th and U confirmed their formulations. Furthermore, the complexes have approximate D 2d point group symmetry and adopt bicapped hexagonal antiprismatic coordination geometries with axial thf ligands and κ 3 -BnBH 3 ligands bound in the equatorial plane. K[Nd(BnBH 3 ) 4 ] and [Li(Et 2 O) 3 ][Nd(CyBH 3 ) 4 ], which were prepared for comparison to U(III) complexes that were unsuccessfully targeted, were also structurally characterized to reveal complex anions with tetrahedral arrangements of trihydroborate ligands bound to Nd(III). Crystals obtained for Th(CyBH 3 ) 4 and U(CyBH 3 ) 4 (thf) 2 were not suitable for XRD studies, but 1 H and 11 B NMR spectra were consistent with their formulations. Collectively, these complexes represent rare examples of structurally characterized f-element trihydroborate complexes with carbon substituents other than methyl.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
The problem of scale in planetary geomorphology
Recent planetary exploration has shown that specific landforms exhibit a significant range in size between planets. Similar features on Earth and Mars offer some of the best examples of this scale difference. The difference in heights of volcanic features between the two planets has been cited often; the Martian volcano Olympus Mons stands approximately 26 km high, but Mauna Loa rises only 11 km above the Pacific Ocean floor. Polygonally fractured ground in the northern plains of Mars has diameters up to 20 km across; the largest terrestrial polygons are only 500 m in diameter. Mars also has landslides, aeolian features, and apparent rift valleys larger than any known on Earth. No single factor can explain the variations in landform size between planets. Controls on variation on Earth, related to climate, lithology, or elevation, have seldom been considered in detail. The size differences between features on Earth and other planets seem to be caused by a complex group of interacting relationships. The major planetary parameters that may affect landform size are discussed.
Rossbacher, L. A.↗
HLPW-4/GMGW-3: Wall-Modeled LES and Lattice-Boltzmann Technology Focus Group Workshop Summary
A summary of the nine submissions to the Wall-Modeled LES and Lattice-Boltzmann(WMLESLB) Technical Focus Group (TFG) at the 4th High lift Prediction Workshop is provided. The focus of this TFG was to assess the current capabilities of WMLES and Lattice-Boltzmann methods on a complex high-lift configuration across a wide range of angles of attack. Preliminary analysis of the submitted data suggests that>250𝑀spatial degrees of freedom are needed to accurately predict pitching moments at high angles of attack due to large pressure gradients present on the outboard slat and main element for𝛼 >17◦(corrected for free-air).While some scatter is reported in pitching moments at the low-angles of attack (𝛼 <11◦) - likely caused by differences in flap separation possibly due to low Reynolds number effects - excellent agreement is observed between the submissions near the𝐶𝐿,max state. Objective superiority over steady state RANS can be seen in terms of lack of excess outboard separation; a majority of the good quality WMLES and LB submissions predict wedge-shaped separation patterns consistent with the experimental oil flow. Differences in the onset of stall mechanism in the free-air configuration for𝛼 >20◦is reported with two distinct topologies observed. Topology A is characterized by the onset of corner-flow separation which progressively grows to produce a pitch break in free-air with an angle of attack increase from𝛼=20.55◦to𝛼=21.47◦+𝜖where𝜖is a small perturbation (varying between submissions and likely to be within±0.3◦). Topology Bis characterized by boundary layer weakness emanating from the inboard side of the wing-pylon juncture substantially larger than any weakness in the wing-body juncture (due to corner-flow);submissions in this category do not show any tendency for occurrence of a pitch break for the free-air configuration within the vicinity of𝛼=21.47◦. The in-tunnel simulations submitted by3 participants using different discretizations, grids and closure models show excellent agreement with the experiment in terms of a) integrated loads, b) surface flow-topology, and c) mechanism for the onset of inboard stall. Further evidence is provided to demonstrate both qualitative and quantitative superiority of all 3 WMLES submissions over a single steady state RANS submission to the workshop.
TTT↗