Search results for " shell"
showing 10 items of 307 documents
Limiting transport properties of lanthanide and actinide ions in pure water
2003
Summary The limiting transport properties, i.e. the limiting ionic conductivity (λ°) and the limiting diffusion coefficient (D°), of lanthanide and actinide ions at 298.15K have been calculated by means of the microscopic version of the Stokes–Einstein law involving (i) the effective charge and the ionic radius of the ions and (ii) the ion micro-viscosity, i.e. the viscosity of the hydrated water molecules in the vicinity of the ion. The latter quantity was derived from the variation of the dynamic properties of the water molecules in the first hydration shell with the surface charge density of common mono-atomic cations of various charges. The obtained results were found to be consistent w…
The degradation of intracrystalline mollusc shell proteins: a proteomics study of Spondylus gaederopus.
2021
Mollusc shells represent excellent systems for the preservation and retrieval of genuine biomolecules from archaeological or palaeontological samples. As a consequence, the post-mortem breakdown of intracrystalline mollusc shell proteins has been extensively investigated, particularly with regard to its potential use as a "molecular clock" for geochronological applications. But despite seventy years of ancient protein research, the fundamental aspects of diagenesis-induced changes to protein structures and sequences remain elusive. In this study we investigate the degradation of intracrystalline proteins by performing artificial degradation experiments on the shell of the thorny oyster, Spo…
Real-time Control of Metallurgic Processes
1996
The careful control of the liquid metal solidification and the solid shell growth is of central importance in all metallurgic processes. These have a considerable influence on the formation of cracks and other defects which can be formed in the cast material. To ensure defect free products, the liquid metal is to be cooled down according to a pattern which depends i.e. on metal grade, product dimension, cooling speed and machine design. On the other hand, the control of the liquid/solid interface is a key element in optimising the liquid solidification with respect to good productivity. So, the heat transfer plays a very important role in metallurgic casting processes, especially when casti…
The youngest Trigoniida (Mollusca, Bivalvia) of Europe, including new genera and species from the type area of the Maastrichtian Stage
2022
Until recently, only a single species of trigoniid bivalve was known from the upper Maastrichtian Maastricht Formation in the type area of the Maastrichtian Stage (south-east Netherlands and adjacent Belgian and German territories); it was named Trigonia maestrichtiana by Alphonse Briart in 1888. This common, rather small species is here transferred to the genus Oistotrigonia, and a lectotype is designated. In addition, two new genera of very small rutitrigoniids, Wolfgangella and Anniedhondtella, and three new species, W. neilpearti, W. ignota and A. rieui, are erected. Most of the material available is preserved as (paired) external and internal moulds in a nearshore facies of indurated b…
Open-shell doublet character in a hexaazatrinaphthylene trianion complex
2015
Three-electron reduction of hexaazatrinaphthylene (HAN) with a magnesium(I) reagent leads to [(HAN){Mg(nacnac)}3] (1), containing a [HAN]3– ligand with a spin of S = ½. Ab initio calculations reveal that the [HAN]3– ligand in 1 has a groundstate wave function with multiconfigurational properties, and can be described as a triradicaloid species with a small amount of open-shell doublet character. peerReviewed
Surface Chemistry Controls Magnetism in Cobalt Nanoclusters
2016
Magnetic properties of Co13 and Co55 nanoclusters, passivated by surface ligand shells that exhibit varying electronic interactions with the metal, are studied using density functional theory. The calculations show that the chemical nature of the bond between the ligand and the metal core (X-type or L-type) impacts the total magnetic moment of Co nanoclusters dramatically. Furthermore, the chemical identity of the ligand within each binding motif then provides a fine handle on the exhibited magnetic moment of the cluster. Thus, ligand shell chemistry is predicted to not only stabilize Co nanoclusters, but provide a powerful approach to control their magnetic properties, which combined enabl…
Manganese speciation inDiplodon chilensis patagonicusshells: a XANES study
2009
X-ray absorption near-edge spectroscopy (XANES) at the Mn K-edge was used to investigate the environment of Mn in situ within the growth increments of the long-lived freshwater bivalve species Diplodon chilensis patagonicus. Single XANES spectra and Mn Kalpha fluorescence distributions were acquired at submillimetre resolution (up to 100 microm x 50 microm), at Mn concentrations below the weight percent range (100-1000 microg g(-1)) in a high Ca matrix. The position and intensity of the pre-edge feature in the shell spectrum resembles best that of the Mn(II)-bearing reference compounds, suggesting that this is the oxidation state of Mn in the bivalve shells. By comparison with the XANES spe…
Multiple points of view of heteronuclear NOE: long range vs short range contacts in pyrrolidinium based ionic liquids in the presence of Li salts.
2015
The nuclear Overhauser enhancement (NOE) is a powerful tool of NMR spectroscopy extensively used to gain structural information in ionic liquids (ILs). A general model for the distance dependence of intermolecular NOE in ILs was recently proposed showing that NOE spots beyond the first solvation shell and accounts for long-range effects. This conclusion prompted for a deep rethinking of the NOE data interpretation in ILs. In this paper we present an extensive and quantitative study of N-propyl-N-methyl pyrrolidinium bis(trifluoromethanesulfonyl)imide (PYR13TFSI), the homologue with bis(fluorosulfonyl)imide (PYR13FSI), and their mixtures with LiTFSI based on 1H-19F and 1H-7LiNOE correlation …
Cubic aromaticity in ligand-stabilized doped Au superatoms
2021
The magnetic response of valence electrons in doped gold-based [M@Au8L8]q superatoms (M = Pd, Pt, Ag, Au, Cd, Hg, Ir, and Rh; L = PPh3; and q = 0, +1, +2) is studied by calculating the gauge including magnetically induced currents (GIMIC) in the framework of the auxiliary density functional theory. The studied systems include 24 different combinations of the dopant, total cluster charge, and cluster structure (cubic-like or oblate). The magnetically induced currents (both diatropic and paratropic) are shown to be sensitive to the atomic structure of clusters, the number of superatomic electrons, and the chemical nature of the dopant metal. Among the cubic-like structures, the strongest arom…
Co-crystallization of atomically precise metal nanoparticles driven by magic atomic and electronic shells
2018
This paper reports co-crystallization of two atomically precise, different-size ligand-stabilized nanoclusters, a spherical (AuAg)267(SR)80 and a smaller trigonal-prismatic (AuAg)45(SR)27(PPh3)6 in 1:1 ratio, characterized fully by X-ray crystallographic analysis (SR = 2,4-SPhMe2). The larger cluster has a four concentric-shell icosahedral structure of Ag@M12@M42@M92@Ag120(SR)80 (M = Au or Ag) with the inner-core M147 icosahedron observed here for metal nanoparticles. The cluster has an open electron shell of 187 delocalized electrons, fully metallic, plasmonic behavior, and a zero HOMO-LUMO energy gap. The smaller cluster has an 18-electron shell closing, a notable HOMO-LUMO energy gap and…