Search results for "Hell"
showing 10 items of 1035 documents
Thermomineral waters of Greece: geochemical characterization
2020
Quantum-chemical determination of Born–Oppenheimer breakdown parameters for rotational constants: the open-shell species CN, CO+ and BO
2013
The quantum-chemical protocol for computing Born-Oppenheimer breakdown corrections to rotational constants in the case of diatomic molecules is extended to open-shell species. The deviation from the Born-Oppenheimer equilibrium rotational constant is obtained by considering three contributions: the adiabatic correction to the equilibrium bond distance, the electronic contribution to the moment of inertia requiring the computation of the rotational g-tensor, and the so-called Dunham correction. Values for the Born-Oppenheimer breakdown parameters of CN, CO+, and BO in their (2)sigma(+) electronic ground states are reported based on coupled-cluster calculations of the involved quantities and …
Magic triangular and tetrahedral clusters
1997
Using the methods of density functional theory and the jellium model we show that clusters with triangular [in two dimensions (2D)] or tetrahedral [in three dimensions (3D)] shapes have a strong shell structure and enhanced stability. Moreover, the shell closings correspond to the lowest magic numbers of a 2D and 3D harmonic oscillator and at the same time to the number of divalent atoms in close-packed triangles and tetrahedrons. Ab initio molecular dynamics simulations for Na and Mg clusters support the results of the jellium model.
The Coordination of Uranyl in Water: A Combined Quantum Chemical and Molecular Simulation Study
2005
The coordination environment of uranyl in water has been studied using a combined quantum mechanical and molecular dynamics approach. Multiconfigurational wave function calculations have been performed to generate pair potentials between uranyl and water. The quantum chemically determined energies have been used to fit parameters in a polarizable force field with an added charge transfer term. Molecular dynamics simulations have been performed for the uranyl ion and up to 400 water molecules. The results show a uranyl ion with five water molecules coordinated in the equatorial plane. The U-O(H(2)O) distance is 2.40 A, which is close to the experimental estimates. A second coordination shell…
Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water
2013
Interpretation of the X-ray spectra of water as evidence for its asymmetric structure has challenged the conventional symmetric nearly-tetrahedral model and initiated an intense debate about the order and symmetry of the hydrogen bond network in water. Here, we present new insights into the nature of local interactions in water obtained using a novel energy decomposition method. Our simulations reveal that while a water molecule forms, on average, two strong donor and two strong acceptor bonds, there is a significant asymmetry in the energy of these contacts. We demonstrate that this asymmetry is a result of small instantaneous distortions of hydrogen bonds, which appear as fluctuations on …
3D reconstruction of hot metallic surfaces for industrial part characterization
2009
During industrial forging of big hot metallic shells, it is necessary to regularly measure the dimensions of the parts, especially the inner and outer diameters and the thickness of the walls, in order to decide when to stop the forging process. The inner and outer diameters of the shells range from 4 to 6 meters and to measure them a large ruler is placed horizontally at the end of the shell. Two blacksmiths standing on each side of the ruler at about ten meters from it visually reads the graduations on the ruler in order to determine the inner and outer diameters from which the thickness of the wall is determined. This operation is carried out several times during a forging process and it…
Crystal fabrics and element impurities (Sr/Ca, Mg/Ca, and Ba/Ca) in shells of Arctica islandica—Implications for paleoclimate reconstructions
2013
Sr/Ca, Mg/Ca and Ba/Ca values are heterogeneously distributed in shells of Arctica islandica. These patterns are largely associated with crystal fabrics (size, habit and orientation of crystals) or the processes controlling them. The outer sublayer of the outer shell layer (oOSL; homogenous and irregular simple prismatic crystal fabrics,) contained element/Ca values up to 62% higher than the inner sublayer (iOSL; crossed-acicular, crossed-lamellar, fine crossed-lamellar and irregular simple prismatic crystal fabrics). A gradual decrease in Sr/Ca and Mg/Ca values was observed from the outer portions of the oOSL toward the oOSL/iOSL transition zone. This chemical shift was accompanied by a gr…
Assessment of the mechanism of elemental incorporation into bivalve shells (Arctica islandica) based on elemental distribution at the microstructural…
2014
Abstract To address the mechanism of elemental incorporation into shells of the bivalve Arctica islandica , we performed two-dimensional elemental mapping of Sr, Mg, and S at a ∼3 μm spatial resolution using electron microprobe. These elemental distributions were precisely compared to the shell microstructure. The Sr distribution was intimately linked to the S concentration and/or shell microstructure. Sr showed a clear annual pattern with higher values at the annual growth lines and lower values in annual growth increments. The Sr and S concentrations were higher near sub-annual growth lines than in the adjacent regions, which were dominated by acicular microstructure (middle shell layer) …
Topical anti-inflammatory activity of some Asian medicinal plants used in dermatological disorders.
2001
The topical anti-inflammatory activity of extracts from Cassia angustifolia, Rheum palmatum, Coptis chinensis, Phellodendron amurense and Scutellaria baicalensis, plants used in traditional East Asian medicine against different skin disorders, was studied. Though in different degree, all the extracts significantly inhibited the edema induced by 12-O-tetradecanoylphorbol-13-acetate (TPA), in both single or multiple application, oxazolone, and arachidonic acid (AA). None of the extracts inhibited in vitro the activity of phospholipase A(2) (PLA(2)) from Naja naja.
La Adoración de los Magos. Imagen de la Epifanía en el arte de la Antigüedad
1992
Análisis e interpretación iconográfica de la Adoración de los magos en el arte de los primeros siglos. Como tipo iconográfico, la Adoración de los Magos es considerada en el momento y circunstancias en que fue creado y difundido, contrastándolo con sus homólogas paganas como tema de encuadre. Siguiendo los procedimientos de la iconografía-iconología tradicional, se explican intertextualmente representaciones pictóricas de las catacumbas, esculturas de los sarcófagos y otras manifestaciones. Su sentido es puesto en relación con textos de las Escrituras, la liturgia, sermones y tratados teológicos, dirigido todo hacia una comprensión hermenéutica. Iconographic analysis and interpretation of t…