Search results for " surface"
showing 10 items of 2838 documents
The dielectric α -relaxation in polymer films: A comparison between experiments and atomistic simulations
2013
The question of whether the glass transition temperature in thin polymer films depends on the film thickness or not has given rise to heated debate for almost two decades now. One of the most puzzling findings is the seemingly universal thickness independence of the dielectric α-relaxation observed for supported films. It is puzzling not only in view of the fact that other techniques or other geometries sometimes showed a significant shift of as a function of film thickness, but more so, because computer simulations for all types of polymer film models revealed changes in the structure and dynamics close to a hard surface or a free surface. Our results suggest to explain this apparent contr…
Crystal structure and Hirshfeld surface analysis of 1-(4-chlorophenyl)-2-{[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}ethanone
2017
The title heterocyclic compound is contains an oxadizole and two chloro-substituted phenyl rings. In the crystal, C—H⋯N hydrogen bonding links the molecules into undulating ribbons parallel to the b axis. Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are the H⋯C (18%), H⋯H (17%), H⋯Cl (16.6%), H⋯O (10.4%), H⋯N (8.9%) and H⋯S (5.9%) interactions.
Crystal structure and Hirshfeld surface analysis of 3-oxours-12-ene-27a,28-dioic acid (quafrinoic acid)
2017
The title compound, known as quafrinoic acid, is a pentacyclic triterpene isolated from Nauclea Pobeguinii. The compound is composed of five fused six-membered rings and the molecular conformation is stabilized by intramolecular C—H⋯O interaction, forming S6 and S8 rings.
Hollow system with fin. Transient Green function method combination for two hollow cylinders
2017
In this paper we develop mathematical model for three dimensional heat equation for the system with hollow wall and fin and construct its analytical solution for two hollow cylindrical sample. The method of solution is based on Green function method for one hollow cylinder. On the conjugation conditions between both hollow cylinders we construct solution for system wall with fin. As result we come to integral equation on the surface between both hollow cylinders. Solution is obtained in the form of second kind Fredholm integral equation. The generalizing of Green function method allows us to use Green function method for regular non-canonical domains.
A Slightly Modified Expression of the Polar Surface Area Applied to an Olfactory Study
2013
The polar surface area of a molecule is currently defined as the surface sum over all polar atoms, primarily oxygen and nitrogen, also including their attached hydrogens (named PSA1 in the present study). Some authors also include sulfur and phosphor (PSA3). The slight modification suggested here is based on the fact that it is difficult to consider, on a theoretical point of view, hexavalent S and pentavalents N and P as polar atoms. Indeed, in these cases, all their peripheral electrons are involved in bondings. We propose to define PSA2 using the initial definition extended to O, S, N, P, with the exception of hexavalent S and pentavalents N and P. In order to test this hypothesis, the t…
Polymeric drug delivery micelle-like nanocarriers for pulmonary administration of beclomethasone dipropionate
2017
In this paper, the potential of novel polymeric micelles as drug delivery systems for Beclomethasone Dipropionate (BDP) administration into the lung is investigated. These nanostructures are obtained starting from α,β-poly(N-2-hydroxyethyl)-D,L-aspartamide (PHEA), which was subsequently functionalized with O-(2-aminoethyl)-Oâ-methylpolyethylenglycole (PEG2000), ethylenediamine (EDA) and lipoic acid (LA), obtaining PHEA-PEG2000-EDA-LA graft copolymer. Empty and drug-loaded micelles possess adequate chemical-physical characteristics for pulmonary administration such as spherical shape, slightly positive surface charge and mean size of about 200 nm. Besides, BDP-loaded micelles, obtained …
Experimental and theoretical evidence of overcharging of calcium silicate hydrate
2007
International audience; Electrokinetic measurements such as electrophoresis may show an inversion of the effective surface charge of colloidal particle called overcharging. This phenomenon has been studied by various theoretical approaches but up to now very few attempts of confrontation between theory and experiment have been conducted. In this work we report electrophoretic measurements as well as Monte Carlo simulations of the electrokinetic potential for the surface of calcium silicate hydrate (Csingle bondSsingle bondH), which is the major constituent of hydrated cement. In the simulations, the surface charge of Csingle bondSsingle bondH nanoparticles in equilibrium with the ionic solu…
A surface hopping algorithm for nonadiabatic minimum energy path calculations
2015
The article introduces a robust algorithm for the computation of minimum energy paths transiting along regions of near-to or degeneracy of adiabatic states. The method facilitates studies of excited state reactivity involving weakly avoided crossings and conical intersections. Based on the analysis of the change in the multiconfigurational wave function the algorithm takes the decision whether the optimization should continue following the same electronic state or switch to a different state. This algorithm helps to overcome convergence difficulties near degeneracies. The implementation in the MOLCAS quantum chemistry package is discussed. To demonstrate the utility of the proposed procedur…
Reinforced Room-Temperature Spin Filtering in Chiral Paramagnetic Metallopeptides
2020
Chirality-induced spin selectivity (CISS), whereby helical molecules polarize the spin of electrical current, is an intriguing effect with potential applications in nanospintronics. In this nascent field, the study of the CISS effect using paramagnetic chiral molecules, which could introduce another degree of freedom in controlling the spin transport, remains so far unexplored. To address this challenge, herein we propose the use of self-assembled monolayers (SAMs) of helical lanthanide-binding peptides. To elucidate the effect of the paramagnetic nuclei, monolayers of the peptide coordinating paramagnetic or diamagnetic ions are prepared. By means of spin-dependent electrochemistry, the CI…
Influence of the electrical interface properties on the rheological behavior of sonicated soy lecithin dispersions
2006
A significant effect, on the rheological behavior, due to the electrical properties of vesicles formed from concentrated soy lecithin dispersions have been studied in this work. The rheopectic behavior of concentrated soy lecithin dispersions (120, 150, 180, 210 and 240 g L−1) prepared by swelling–light sonication–freezing–unfreezing procedure is studied and it is specially emphasized on the transition under steady shear from lamellar phase of planar sheets to closed structures as multilamellar vesicles. Samples have been exposed to a different number of sonication cycles (from 0 to 100) and the changes in the hysteresis loop area, the apparent viscosity and the electrophoretic mobility hav…