Search results for "INTERFACE"
showing 10 items of 2139 documents
Vibrational Sum Frequency Generation Spectroscopy of the Water Liquid–Vapor Interface from Density Functional Theory-Based Molecular Dynamics Simulat…
2013
International audience; The vibrational sum frequency generation (VSFG) spectrum of the water liquid-vapor (LV) interface is calculated using density functional theory-based molecular dynamics simulations. The real and imaginary parts of the spectrum are in good agreement with the experimental data, and we provide an assignment of the SFG bands according to the dipole orientation of the interfacial water molecules. We use an instantaneous definition of the surface, which is more adapted to the study of interfacial phenomena than the Gibbs dividing surface. By calculating the vibrational (infrared, Raman) properties for interfaces of varying thickness, we show that the bulk spectra signature…
Structure of Urea Clusters Confined in AOT Reversed Micelles
2003
The structure of sodium bis(2-ethylhexyl)sulfosuccinate (AOT) and that of urea containing AOT reversed micelles has been investigated by small-angle neutron scattering (SANS) and Fourier transform infrared (FT-IR) spectroscopy at different AOT concentrations and urea/AOT molar ratios. For the AOT/n-heptane system, SANS data analysis indicates that AOT molecules form prolate ellipsoidal aggregates, which grow asymmetrically along the major axis upon increasing the surfactant concentration. For the urea/AOT/n-heptane system, the SANS results are consistent with the hypothesis that urea is encapsulated as small-sized ellipsoidal hydrogen-bonded clusters within the hydrophilic micellar core of …
Experimental and theoretical study using DFT method for the competitive adsorption of two cationic dyes from wastewaters
2016
Abstract The adsorption of cationic dyes, Basic Yellow (BY28) and Methylene Blue (MB) on a new activated carbon from medlar species were studied in both single and binary system. Some experimental parameters, namely, pH, amount of adsorbent and contact time are studied. Quantum chemical results indicate that the adsorption efficiency was directly related to the dye electrophilicity power. Some theorical parameters were calculated and proved that MB is more electrophilic than BY28, than greatest interaction with surface sites. Kinetic study showed that the adsorption follows the pseudo-second-order model and Freundlich was the best model to describe the phenomenon in the single and binary sy…
Controlling the cohesion of cement paste
2005
The main source of cohesion in cement paste is the nanoparticles of calcium silicate hydrate (C-S-H), which are formed upon the dissolution of the original tricalcium silicate (C(3)S). The interaction between highly charged C-S-H particles in the presence of divalent calcium counterions is strongly attractive because of ion-ion correlations and a negligible entropic repulsion. Traditional double-layer theory based on the Poisson-Boltzmann equation becomes qualitatively incorrect in these systems. Monte Carlo (MC) simulations in the framework of the primitive model of electrolyte solution is then an alternative, where ion-ion correlations are properly included. In addition to divalent calciu…
Easy Route to Functionalize Iron Oxide Nanoparticles via Long-Term Stable Thiol Groups
2009
International audience; The functionalization of superparamagnetic iron oxide nanoparticles (SPIOs) by meso-2,3-dimercaptosuccinic acid (DMSA) was investigated. Under ambient conditions, the thiol groups from DMSA are not stable and do not allow a direct functionalization without storage in stringent conditions or a chemical regeneration of free thiols. In this study, we have developed a protocol based on poly(ethylene glycol) (PEG) grafting of SPIO prior to DMSA anchoring. We have observed that PEG helps to increase the stability of thiol groups under ambient conditions. The thiol functionalized SPIOs were stable under physiological pH and ionic strength as determined by Ellman's essay and…
Interaction of Alkaline Metal Cations with Oxidic Surfaces: Effect on the Morphology of SnO2 Nanoparticles
2010
Reaction pathways to SnO(2) nanomaterials through the hydrolysis of hydrated tin tetrachloride precursors were investigated. The products were prepared solvothermally starting from hydrated tin tetrachloride and various (e.g., alkali) hydroxides. The influence of the precursor base on the final morphology of the nanomaterials was studied. X-ray powder diffraction (XRD) data indicated the formation of rutile-type SnO(2). Transmission electron microscopy (TEM) studies revealed different morphologies that were formed with different precursor base cations. Data from molecular dynamics (MD) simulations provide theoretical evidence that the adsorption of the cations of the precursor base to the f…
Interfacial Self-Assembly of Water-Soluble Cationic Porphyrins for the Reduction of Oxygen to Water
2012
Meet at the border: Assembly of the water-soluble cobalt tetrakis(N-methylpyridinium-4-yl)porphyrin [CoTMPyP]4+ at soft interfaces is enhanced and stabilized by its interfacial interaction with the lipophilic anion (C6F5)4B−. The supramolecular structure thus formed (see picture) provides excellent catalytic activity in the four-electron reduction of oxygen.
Size and Surface Chemistry Tuning of Silicon Carbide Nanoparticles.
2017
International audience; Chemical transformations on the surface of commercially available 3C-SiC nanoparticles were studied by means of FTIR, XPS, and temperature-programmed desorption mass spectrometry methods. Thermal oxidation of SiC NPs resulted in the formation of a hydroxylated SiO2 surface layer with C3Si–H and CHx groups over the SiO2/SiC interface. Controllable oxidation followed by oxide dissolution in HF or KOH solution allowed the SiC NPs size tuning from 17 to 9 nm. Oxide-free SiC surfaces, terminated by hydroxyls and C3Si–H groups, can be efficiently functionalized by alkenes under thermal or photochemical initiation. Treatment of SiC NPs by HF/HNO3 mixture produces a carbon-e…
Unusual stoichiometry control in the atomic layer deposition of manganese borate films from manganese bis(tris(pyrazolyl)borate) and ozone
2016
The atomic layer deposition (ALD) of films with the approximate compositions Mn3(BO3)2 and CoB2O4 is described using MnTp2 or CoTp2 [Tp ¼ tris(pyrazolyl)borate] with ozone. The solid state decomposition temperatures of MnTp2 and CoTp2 are 370 and 340 C, respectively. Preparative-scale sublimations of MnTp2 and CoTp2 at 210 C/0.05 Torr afforded >99% recoveries with <0.1% nonvolatile residues. Self-limited ALD growth was demonstrated at 325 C for MnTp2 or CoTp2 with ozone as the coreactant. The growth rate for the manganese borate process was 0.19 A˚ /cycle within the ALD window of 300–350 C. The growth rate for the cobalt borate process was 0.39–0.42 A˚ /cycle at 325 C. X-ray diffraction of …
Wear rates and wear mechanisms of alumina-based tools cutting steel at a low cutting speed
1997
Abstract Three ceramic insert materials, zirconia-toughened alumina (Al 2 O 3 –7vol%ZrO 2 ), mixed-based alumina (Al 2 O 3 –TiN–TiC–ZrO 2 ) and alumina reinforced with SiC whiskers (Al 2 O 3 –SiC w ), were used to cut AISI 1040 steel at 3.9 m s −1 . In addition, a traditional grade P10 insert (WC–TiC–Co) was tested. The lifetimes, according to KT/KM and VB B criteria, were determined using a profilometer and by image processing. The worn zones were observed with scanning electron microscopy techniques. Adhesion and plastic deformation were dominant wear mechanisms in zirconia-toughened alumina, mixed-based alumina and sintered carbide P10, both in the craters and in the cutting edges. As we…