Search results for "SHELL"

Valorisation of Cashew Nut Shell Liquid Phenolics in the Synthesis of UV Absorbers

2019

Mixed Ligand Shell Formation upon Catechol Ligand Adsorption on Hydrophobic TiO2 Nanoparticles

2019

Modifying the surfaces of metal oxide nanoparticles (NPs) with monolayers of ligands provides a simple and direct method to generate multifunctional coatings by altering their surface properties. T...

Strontium/lithium ratio in aragonitic shells of Cerastoderma edule (Bivalvia) — A new potential temperature proxy for brackish environments

2015

Abstract Quantitative reconstruction of water temperature from shells of bivalve mollusks is still a very challenging task. For example, in highly variable environments such as intertidal zones, shell oxygen isotope values can only provide reliable temperature estimates if the δ18Owater signature during the time of growth is known. Furthermore, trace element-to-calcium ratios such as Sr/Ca or Mg/Ca often do not serve as reliable paleothermometers, because their incorporation into bivalve shells is known to be strongly biologically controlled. Here, we present a potential novel temperature proxy which is based on the Sr/Lishell ratio of the intertidal bivalve Cerastoderma edule. Up to 81% of…

Isotope shifts in natural cerium

2003

High resolution crossed beam resonance fluorescence laser spectroscopy has been performed on an atomic beam of naturally occurring cerium, and isotope shifts have been measured in several transitions. Changes in mean square charge radius, δ〈r 2〉, have been extracted using the King plot technique and show the characteristic increase at the N = 82 neutron shell closure. The measurements form the basis for further investigations of radioactive isotopes and isomers on both sides of the shell closure.

Electronic Structure and Bonding of Icosahedral Core–Shell Gold–Silver Nanoalloy Clusters Au144–xAgx(SR)60

2011

Atomically precise thiolate-stabilized gold nanoclusters are currently of interest for many cross-disciplinary applications in chemistry, physics and molecular biology. Very recently, synthesis and electronic properties of "nanoalloy" clusters Au_(144-x)Ag_x(SR)_60 were reported. Here, density functional theory is used for electronic structure and bonding in Au_(144-x)Ag_x(SR)_60 based on a structural model of the icosahedral Au_144(SR)_60 that features a 114-atom metal core with 60 symmetry-equivalent surface sites, and a protecting layer of 30 RSAuSR units. In the optimal configuration the 60 surface sites of the core are occupied by silver in Au_84Ag_60(SR)_60. Silver enhances the electr…

ChemInform Abstract: A Novel Pathway for Synthesis of Submicrometer-Size Solid Core/Mesoporous Shell Silica Spheres.

2010

Molecular precursors of mesostructured silica materials in the atrane route: A DFT/GIAO/NBO theoretical study

2007

Abstract Quantum chemical calculations using density functional theory have been carried out to investigate two assumed molecular precursors and identified as silatranes (N[OCH2CH2]3Si–OCH2CH2N–(CH2CH2OH)2 and N[OCH2CH2]3Si–OCH2CH2N–(CH2CH2OH)2Na+) which are present in the synthesis of mesoporous silica based material namely “the atrane route”. One of the ways in this synthesis leads to the well-known MCM-41. Additionally, in this work has been also investigated two others molecules such as triethanolamine (TEAH3) and sodatrane which are present in the medium. Gas phase and solution equilibrium geometries of the previous molecules were fully optimized at B3LYP level, modeling solvent effect…

Analytic first derivatives for a spin-adapted open-shell coupled cluster theory: Evaluation of first-order electrical properties

2014

An analytic scheme is presented for the evaluation of first derivatives of the energy for a unitary group based spin-adapted coupled cluster (CC) theory, namely, the combinatoric open-shell CC (COSCC) approach within the singles and doubles approximation. The widely used Lagrange multiplier approach is employed for the derivation of an analytical expression for the first derivative of the energy, which in combination with the well-established density-matrix formulation, is used for the computation of first-order electrical properties. Derivations of the spin-adapted lambda equations for determining the Lagrange multipliers and the expressions for the spin-free effective density matrices for…

Micro-analytical identification of the components of varnishes from South Italian historical musical instruments by PLM, ESEM-EDX, microFTIR, GC-MS, …

2014

Abstract A multi-analytical investigation was carried out to study varnish micro-samples from historical stringed musical instruments from the collection of the “Vincenzo Bellini” Conservatory in Palermo (Italy). This paper reports on the results of the application of five micro-destructive techniques: optical microscopy analysis of cross-sections, micro-Fourier transform infrared spectroscopy, gas chromatography coupled with mass spectrometry, pyrolysis gas chromatography coupled with mass spectrometry with thermochemolysis, and environmental scanning electron microscopy with X-ray microanalysis. The study provides microchemical information about the composition of the varnishes of the ins…

Study of percolation and clustering in supercritical water-CO2 mixtures

2008

The microscopic structure of supercritical water-CO(2) mixture is investigated by neutron diffraction experiments exploiting the isotopic HD substitution. The investigated water reach mixtures are in the liquidlike region of the phase diagram, according to the behavior of the radial distribution functions, yet a reduction of the average number of hydrogen bonds, compared to equivalent states of pure water, is found. As a consequence, the average dimension of water clusters is reduced and the system stays below the percolation threshold. These results, along with the shift of the main peaks of the site-site radial distribution functions, suggest that the excess volume in these supercritical …