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Specific structural features of monomeric octahedral oxo complexes of d{sup 2}-rhenium(V): 2. Structure of monooxo compounds of d{sup 2}-re(V) with nitrogen atoms at the trans positions to the O(oxo) ligands
Specific structural features of mononuclear octahedral monooxo complexes of rhenium(V) with nitrogen atoms at the trans positions to the multiply bound oxo ligands are considered.
Connecting Structural and Transport Properties of Ionic Liquids with Cationic Oligoether Chains
We used X-ray diffraction and molecular dynamics simulations to probe the structures of two families of ionic liquids containing oligoether tails on the cations. Imidazolium and pyrrolidinium bis(trifluoromethylsulfonyl)amide ILs with side chains ranging from 4 to 10 atoms in length, including both linear alkyl and oligo-ethylene oxide tails, were prepared. Furthermore, their physical properties, such as viscosity, conductivity and thermal profile, were measured and compared for systematic trends. Consistent with earlier literature, a single ether substituent substantially decreases the viscosity of pyrrolidinium and imidazolium ILs compared to their alkyl congeners. Remarkably, as the number of ether units in the pyrrolidinium ILs increases there is hardly any increase in the viscosity, in contrast to alkylpyrrolidinium ILs where the viscosity increases steadily with chain length. Viscosities of imidazolium ether ILs increase with chain length but always remain well below their alkyl congeners. To complement the experimentally determined properties, molecular dynamics simulations were run on the two ILs with the longest ether chains. Our results point to specific aspects that could be useful for researchers designing ILs for specific applications.
Identification of pleiotropic loci mediating structural and non-structural carbohydrate accumulation within the sorghum bioenergy association panel using high-throughput markers
Molecular characterization of diverse germplasm can contribute to breeding programs by increasing genetic gain for sorghum [ Sorghum bicolor (L.) Moench] improvement. Identifying novel marker-trait associations and candidate genes enriches the existing genomic resources and can improve bioenergy-related traits using genomic-assisted breeding. In the current scenario, identifying the genetic loci underlying biomass and carbon partitioning is vital for ongoing efforts to maximize each carbon sink’s yield for bioenergy production. Here, we have processed a high-density genomic marker (22 466 550) data based on whole-genome sequencing (WGS) using a set of 365 accessions from the bioenergy association panel (BAP), which includes ~19.7 million (19 744 726) single nucleotide polymorphism (SNPs) and 2.7 million (~2 721 824) insertion deletions (indels). A set of high-quality filtered SNP (~5.48 million) derived markers facilitated the assessment of population structure, genetic diversity, and genome-wide association studies (GWAS) for various traits related to biomass and its composition using the BAP. The phenotypic traits for GWAS included seed color (SC), plant height (PH), days to harvest (DTH), fresh weight (FW), dry weight (DW), brix content % (BRX), neutral detergent fiber (NDF), acid detergent fiber (ADF), non-fibrous carbohydrate (NFC), and lignin content. Several novel loci and candidate genes were identified for bioenergy-related traits, and some well-characterized genes for plant height ( Dw1 and Dw2 ) and the YELLOW SEED1 locus ( Y1 ) were validated. We further performed a multi-variate adaptive shrinkage analysis to identify pleiotropic QTL, which resulted in several shared marker-trait associations among bioenergy and compositional traits. Significant marker-trait associations with pleiotropic effects can be used to develop molecular markers for trait improvement using a marker-assisted breeding approach. Significant nucleotide diversity and heterozygosity were observed between photoperiod-sensitive and insensitive individuals of the panel. This diverse bioenergy panel with genomic resources will provide an excellent opportunity for further genetic studies, including selecting parental lines for superior hybrid development to improve biomass-related traits in sorghum.
Dendral-64 - a system for computer construction, enumeration and notation of organic molecules as tree structures and cyclic graphs. part i- notational algorithm for tree structures
Computer construction, enumeration, and notation of organic molecules as tree structures and cyclic graphs
Energy dissipating structures - a structures- materials-design synthesis.
Ideal energy dissipating mechanisms to synthesize weight or mass index in terms of pertinent design indices, structural efficiency and material efficiency parameters
Energy dissipating structures - A structures- materials-design synthesis.
Ideal energy dissipating mechanisms to synthesize weight or mass index in terms of pertinent design indices, structural efficiency and material efficiency parameters
Structural weight and cost comparison of large space structures employing beryllium-aluminum alloys.
Axially loaded cylindrical structures analyzed for optimum weight construction consistent with cost constraint, emphasizing beryllium-aluminum alloys
Energy dissipating structures - A structures materials design synthesis
Structure, material, and design considered in analysis of ideal energy dissipation mechanisms for spacecraft landings
A case study of microphysical structures and hydrometeor phase in convection using radar Doppler spectra at Darwin, Australia
To understand the microphysical processes that impact diabatic heating and cloud lifetimes in convection, we need to characterize the spatial distribution of supercooled liquid water. To address this observational challenge, vertically pointing active sensors at the Darwin Atmospheric Radiation Measurement (ARM) site are used to classify cloud phase within a deep convective cloud in a shallow to deep convection transitional case. The cloud cannot be fully observed by a lidar due to signal attenuation. Thus we develop an objective method for identifying hydrometeor classes, including mixed-phase conditions, using k-means clustering on parameters that describe the shape of the Doppler spectra from vertically pointing Ka band cloud radar. This approach shows that multiple, overlapping mixed-phase layers exist within the cloud, rather than a single region of supercooled liquid, indicating complexity to how ice growth and diabatic heating occurs in the vertical structure of the cloud.
Enhanced Spontaneous Polarization in Ultrathin SnTe Films with Layered Antipolar Structure
2D SnTe films with a thickness of as little as 2 atomic layers (ALs) have recently been shown to be ferroelectric with in–plane polarization. Remarkably, they exhibit transition temperatures (T c ) much higher than that of bulk SnTe. Here, combining molecular beam epitaxy, variable temperature scanning tunneling microscopy, and ab initio calculations, the underlying mechanism of the Tc enhancement is unveiled, which relies on the formation of γ–SnTe, a van der Waals orthorhombic phase with antipolar inter–layer coupling in few–AL thick SnTe films. In this phase, 4n – 2 AL (n = 1, 2, 3…) thick films are found to possess finite in–plane polarization (space group Pmn2 1 ), while 4n AL thick films have zero total polarization (space group Pnma). Above 8 AL, the γ–SnTe phase becomes metastable, and can convert irreversibly to the bulk rock salt phase as the temperature is increased. This finding unambiguously bridges experiments on ultrathin SnTe films with predictions of robust ferroelectricity in GeS–type monochalcogenide monolayers. Here, the observed high transition temperature, together with the strong spin–orbit coupling and van der Waals structure, underlines the potential of atomically thin γ–SnTe films for the development of novel spontaneous polarization–based devices.
Characterization, Structure, and Reactivity of Hydroxyl Groups on Metal‐Oxide Cluster Nodes of Metal–Organic Frameworks: Structural Diversity and Keys to Reactivity and Catalysis
Among the most stable metal–organic frameworks (MOFs) are those incorporating nodes that are metal oxide clusters with frames such as Zr 6 O 8 . This review is a summary of the structure, bonding, and reactivity of MOF node hydroxyl groups, emphasizing those bonded to nodes containing aluminum and zirconium ions. Hydroxyl groups are often present on these nodes, sometimes balancing the charges of the metal ions. They arise during MOF syntheses in aqueous media or in post-synthesis treatments. They are identified with infrared and 1 H nuclear magnetic resonance spectroscopies and characterized by their reactivities with polar compounds such as alcohols. Terminal OH, paired µ 2 -OH, and aqua groups on nodes are catalytic sites in numerous reactions. Relatively unreactive hydroxyl groups (such as isolated µ 2 -OH groups) may replace reactive groups and inhibit catalysis; some node hydroxyl groups (e.g., µ 3 -OH) are mere spectators in catalysis. There are similarities between MOF node hydroxyl groups and those on the surfaces of bulk metal oxides, zeolites, and enzymes, but the comparisons are mostly inexact, and much remains to be understood about MOF node hydroxyl group chemistry. It is posited that understanding and controlling this chemistry will lead to tailored MOFs and improved adsorbents and catalysts.
In Operando XRD and TXM Study on the Metastable Structure Change of NaNi 1/3 Fe 1/3 Mn 1/3 O 2 under Electrochemical Sodium-Ion Intercalation
In operando XRD and TXM-XANES approaches demonstrate that structure evolution in NaNi 1/3 Fe 1/3 Mn 1/3 O 2 during cycling follows a continuous change, and the formation of a nonequilibrium solid solution phase in the existence of two phases. Here, an O3' and P3' monoclinic phase occur, and redox couples of Ni 3+ /Ni 4+ and Fe 3+ /Fe 4+ are mainly responsible in the charge voltage range from 4.0 to 4.3 V.