Search results for "Dispersion"
showing 10 items of 1101 documents
Determination of the absolute configuration of (−)-abietic acidviaits (4R,5R,9R,10R)-7,13-abietadien-18-ylp-bromobenzoate derivative
2006
The absolute configuration of the title bromo derivative of abietic acid, C27H35BrO2, has been determined. The structural analysis confirms the absolute stereochemistry for (−)-abietic acid proposed by Bose & Struck [(1959). Chem. Ind. (London), pp. 1628–1630] on the basis of optical rotatory dispersion measurements. The molecule exhibits a trans anti 6/6/6 tricyclic hydrocarbon skeleton, with the cyclohexane ring in the expected chair form and the two cyclohexene rings, the double bonds of which are conjugated, in half-chair conformations.
Space Charge Dynamics in Nanostructured Epoxy Resin
2008
The results of a comparative analysis performed on specimens of nanostructured epoxy resins obtained by different filler concentrations are reported in this paper. The specimens were prepared by dispersion of bohemite nanoparticles into a cycloaliphatic epoxy resin cross linked under UV. Dielectric properties, in particular space charge accumulation, are measured as a function of nanofiller content. Results indicate that space charge build up and charge mobility are affected largely by filler content. Concentrations of nanofiller of 5-7 wt% show a significant decrease of the space charge with respect to the base epoxy-resin and an increased mobility of negative carriers .
DLPNO-CCSD(T) scaled methods for the accurate treatment of large supramolecular complexes
2017
In this work, we present scaled variants of the DLPNO-CCSD(T) method, dubbed as (LS)DLPNO-CCSD(T) and (NS)DLPNO-CCSD(T), to obtain accurate interaction energies in supramolecular complexes governed by noncovalent interactions. The novel scaled schemes are based on the linear combination of the DLPNO-CCSD(T) correlation energies calculated with the standard (LoosePNO and NormalPNO) and modified (Loose2PNO and Normal2PNO) DLPNO-CCSD(T) accuracy levels. The scaled DLPNO-CCSD(T) variants provide nearly TightPNO accuracy, which is essential for the quantification of weak noncovalent interactions, with a noticeable saving in computational cost. Importantly, the accuracy of the proposed schemes is…
Structural characterization of frozen n-heptane solutions of metal-containing reverse micelles
2007
The microstructure of temperature-quenched solutions of reverse micelles formed by sodium, cobalt, ytterbium, and cobalt/ytterbium bis(2-ethylhexyl)sulfosuccinate in n-heptane has been investigated by SAXS and EXAFS. Some changes in the X-ray absorption spectra with respect to the same systems at room temperature have been observed. The analysis of the SAXS spectra leads to the hypothesis that at 77 K the closed spherical structure of reverse micelles is retained and that during the temperature quench they undergo a clustering process involving the transition from a quite random dispersion to the formation of more or less large clusters of strongly packed reverse micelles. This behavior is …
Model Pumices Supported Metal Catalysts
1997
The catalyzed, selective hydrogenation, in liquid phase, of 1,3-cyclooctadiene was studied on a series of Pd catalysts supported on natural pumice, model pumices (with variable content of alkali metal ions), silica, and sodium-doped silica. At constant pressure of H2(1 atm.) the reaction follows a zero-order kinetic for all the Pd catalysts. At low metal dispersion (Dx < 20%), Pd/pumice catalysts exhibit higher activity as compared to Pd/silica catalysts; the turnover frequency is maintained even at high metal dispersion in Pd/pumice but Pd/silica and Pd/model pumices without alkali ions show a decrease in activity. At increasingDx, the binding energy shift of Pd 3dlevel is negative in Pd/p…
Progress in Understanding of the Interactions between Functionalized Polyolefins and Organo-Layered Double Hydroxides
2013
The dispersion of organo-layered double hydroxides (O-LDH) in functionalized polyolefins (POs) is investigated. Two different polyethylene matrices (maleic anhydride (MAH) and diethyl maleate functionalized) are tested and a hydrogenated fatty acid modified LDH is used. The attention is focused on evidencing the interaction between the functional groups of the polymer and the O-LDH through FT-IR. Moreover, a combination of solvent fractionation, morphological, and rheological characterizations enables to gain a deeper insight into the structure of these composites. In particular, the formation of bridging bonds between the particles and MAH functionalized macromolecules is assumed, possibly…
Infrared spectroscopy on lead silicate glass
1993
The reflectance spectra of some lead silicate glasses of general formula (PbO)x(SiO2)y have been measured in the infrared frequency range from 50 to 4000 cm−1. The dispersion and absorption spectra in the range 50–2000 cm−1 have been calculated from the reflectance data using the Kramers-Kronig relations. The band at ∼ 135 cm−1 is assigned to the stretching vibration of lead-oxygen bonds. The shoulder band of the silicon-oxygen stretching mode at ∼900 cm−1 shows a weak coupling of those bonds to the Pb2+ modifier. The vibration strength of those bands shows that the number of the Pb2+ modifier increases first up approximately to 50 Mol% with the increase of PbO content and then decreases ra…
Interaction of 5‐fluorouracil with β‐cyclodextrin: A density functional theory study with dispersion correction
2020
Detailed studies on the stability, interaction, and microstructure of host‐guest complexes in the vacuum of 5‐fluorouracil (5FU) with β‐cyclodextrin (βCD) were performed using B3LYP with the inclusion of Grimme's dispersion correction GD3 term and 6‐31+G(d,p) basis set. Among several studied 1:1 5FU‐βCD complexes, the one placing the keto tautomer of 5FU vertically in the host cavity and forming N‐H···OCD and CO···HOCD hydrogen bonds with hydroxyl groups of the smaller rim of βCD has the highest stability (Eint = −195 kJ/mol). Interestingly, there are no interactions with the inner hydrophobic part of the βCD host cavity. The strength of the intermolecular H‐bonds to the smaller rim of βC…
Laponite clay in homopolymer and tri-block copolymer matrices
2007
Macromolecule/laponite nanomaterials were studied by DSC and X-ray diffraction techniques. The matrices are poly(ethylene) glycols at various molecular masses and poly(ethylene oxides)-poly(propylene oxides)-poly(ethylene oxides) tri-block copolymers. The latter were tuned by modulating the molecular masses, at constant hydrophilic/hydrophobic ratio, and the hydrophilicity. For all the investigated systems, the enthalpy of melting (ΔH m) is nearly constant up to a given composition thereafter it increases monotonically reaching the value of the pure macromolecule. We proposed a model to interpret the DSC data. Briefly, it was invoked a mechanism of interaction following which some segments …
On the Stability of Polymeric Nanoparticles Fabricated through Rapid Solvent Mixing.
2018
We study the stability of polymeric nanoparticles fabricated through the rapid mixing of polymers in a good solvent with a poor solvent that is miscible with the good solvent. In previous experiments where water was used as the poor solvent, a negative surface charge was measured on the precipitated nanoparticles, which led to the long-time stability of the dispersion. It was argued that these charges originate presumably from either water or hydroxide adsorption at the hydrophobic nanoparticle surface or from impurities in the feed streams that preferentially adsorb on the precipitated nanoparticles. To elucidate the origin of this stabilization mechanism, we performed experiments wherein …