Search results for " shell"
showing 10 items of 307 documents
Ab initio calculations of structural, electronic and vibrational properties of BaTiO3 and SrTiO3 perovskite crystals with oxygen vacancies
2020
The first-principles (ab initio) computations of the structural, electronic, and phonon properties have been performed for cubic and low-temperature tetragonal phases of BaTiO3 and SrTiO3 perovskite crystals, both stoichiometric and non-stoichiometric (with neutral oxygen vacancies). Calculations were performed with the CRYSTAL17 computer code within the linear combination of atomic orbitals approximation, using the B1WC advanced hybrid exchange-correlation functional of the density-functional-theory (DFT) and the periodic supercell approach. Various possible spin states of the defective systems were considered by means of unrestricted (open shell) DFT calculations. It was demonstrated that…
Role of the Open-Shell Character on the Pressure-Induced Conductivity of an Organic Donor-Acceptor Radical Dyad
2018
Single‐component conductors based on neutral organic radicals have received a lot of attention due to the possibility that the unpaired electron can serve as a charge carrier without the need of a previous doping process. Although most of these systems are based on delocalized planar radicals, we present here a nonplanar and spin localized radical based on a tetrathiafulvalene (TTF) moiety, linked to a perchlorotriphenylmethyl (PTM) radical by a conjugated bridge, which exhibits a semiconducting behavior upon application of high pressure. The synthesis, electronic properties, and crystal structure of this neutral radical TTF‐Ph‐PTM derivative (1) are reported and implications of its crystal…
Computational Study of the Effect of Glyoxal–Sulfate Clustering on the Henry’s Law Coefficient of Glyoxal
2014
We have used quantum chemical methods to investigate the molecular mechanism behind the recently reported ( Kampf , C. J. ; Environ. Sci. Technol . 2013 , 47 , 4236 - 4244 ) strong dependence of the Henry's law coefficient of glyoxal (C2O2H2) on the sulfate concentration of the aqueous phase. Although the glyoxal molecule interacts only weakly with sulfate, its hydrated forms (C2O3H4 and C2O4H6) form strong complexes with sulfate, displacing water molecules from the solvation shell and increasing the uptake of glyoxal into sulfate-containing aqueous solutions, including sulfate-containing aerosol particles. This promotes the participation of glyoxal in reactions leading to secondary organic…
Unionid shells (Hyriopsis cumingii) record manganese cycling at the sediment-water interface in a shallow eutrophic lake in China (Lake Taihu)
2017
Abstract Aquatic eutrophication is becoming a serious environmental problem throughout the world. The utility of bivalves as bio-filters to improve water quality and reduce algal blooms has been widely acknowledged, but the potential usefulness of bivalve shells as retrospective monitors of eutrophication-induced environmental change has received little attention. Here, we present the first multi-year, high-resolution Mn/Ca shell records of the freshwater mussel, Hyriopsis cumingii (Lea, 1852) from a shallow eutrophic lake (Lake Taihu, China). Mn/Ca shell time-series of the two studied shells exhibit a high degree of synchrony after being placed in a precise temporal context by means of gro…
Sr/Ca and Mg/Ca ratios of ontogenetically old, long-lived bivalve shells (Arctica islandica) and their function as paleotemperature proxies
2011
International audience; The Sr/Ca and Mg/Ca ratios of many biogenic skeletons provide useful paleotemperature estimates. As yet however, it has remained largely impossible to obtain such information from bivalve shells. In the present study, metal-to-calcium values in the hinge plate (aragonite, outer shell layer) of four ontogenetically old (85 to 374 year-old) specimens of the long-lived bivalve, Arctica islandica, were measured on a LA-ICP-MS. The shells were collected alive in 1868, 1986 and 2003 from three different localities around Iceland. With increasing ontogenetic age and decreasing growth rate, a distinct trend toward increasing Sr/Ca (max. 5.17 mmol/mol) and Mg/Ca values (max. …
Symbolic use of marine shells and mineral pigments by Iberian Neandertals 115,000 years ago.
2018
U-Th dating of archaeological deposits of Cueva de los Aviones provides evidence for Neandertal symbolism 115,000 years ago.
Changes of shell microstructural characteristics of Cerastoderma edule (Bivalvia) — A novel proxy for water temperature
2017
Abstract Shells of bivalves potentially provide an excellent archive for high-resolution paleoclimate studies. However, quantification of environmental variables, specifically water temperature remains a very challenging task. Here, we explore the possibility to infer water temperature from changes of microstructural characteristics of shells of the common cockle, Cerastoderma edule . The size and elongation of individual microstructural units, i.e., prisms, in the outer shell layer of seven three to five year-old, specimens collected alive from the intertidal zone of the North Sea near Texel, The Netherlands, and Schillig, Germany, were measured by means of automatic image processing. Grow…
Last Interglacial Iberian Neandertals as fisher-hunter-gatherers.
2020
Fruits of the sea The origins of marine resource consumption by humans have been much debated. Zilhão et al. present evidence that, in Atlantic Iberia's coastal settings, Middle Paleolithic Neanderthals exploited marine resources at a scale on par with the modern human–associated Middle Stone Age of southern Africa (see the Perspective by Will). Excavations at the Figueira Brava site on Portugal's Atlantic coast reveal shell middens rich in the remains of mollusks, crabs, and fish, as well as terrestrial food items. Familiarity with the sea and its resources may thus have been widespread for residents there in the Middle Paleolithic. The Figueira Brava Neanderthals also exploited stone pine…
Advances of sclerochronology research in the last decade
2021
Over the past decade, sclerochronological research has continued to develop rapidly and is diversifying with respect to methods, taxa, geographic coverage as well as temporal depth. Chonologically aligned environmental records from bivalves, gastropods, coralline algae, corals, and many other periodically formed biogenic hard parts are integrated to build networks across broad spatial domains and trophic levels. Replication and exact dating ensure that environmental signals are fully preserved and facilitate the integration among chronologies as well as observational records of climatic and biological phenomena. The proliferation of chronologies promises to usher in a new era of synthesis t…
Reprint of "Shell oxygen isotope values and sclerochronology of the limpet "Patella vulgata" Linnaeus 1758 from northern Iberia: Implications for the…
2017
Abstract: Understanding environmental conditions faced by hunter-fisher-gatherers during the Pleistocene and Holocene, and interpretation of subsistence strategies, social organisation and settlement patterns, are key topics for the study of past human societies. In this respect, oxygen isotope values (?18O) of mollusc shell calcium carbonate can provide important information on palaeoclimate and the seasonality of shell collection at archaeological sites. In this paper, we tested P. vulgata shells from northern Iberia as a paleoclimate archive through the study of shell oxygen isotope values and sclerochronology of modern samples. Results showed that limpets formed their shells close to is…