Search results for "Surfaces and interfaces"
showing 10 items of 939 documents
Electrochemical impedance spectroscopy of polyelectrolyte multilayer modified gold electrodes: influence of supporting electrolyte and temperature.
2005
Electrochemical impedance spectroscopy and cyclic voltammetry are employed to characterize poly(styrenesulfonate)/poly(allylamine hydrochloride) multilayers assembled onto cysteamine-modified gold surfaces. The influence of the supporting electrolyte and temperature on the impedance response is studied because of both its practical interest and the need to test further the capillary membrane model recently developed by Barreira et al. [J. Phys. Chem. B 2004, 108, 17973]. The results obtained are interpreted quite satisfactorily in terms of this model, thus providing additional support to its usefulness for the description of ionic transport through polyelectrolyte multilayers. It is observe…
Geminal Imidazolium Salts: A new Class of Gelators
2012
The gelling behavior of some geminal diimidazolium salts was investigated in solvents differing in polarity and hydrogen bond donor ability. The used salts, namely the 3,3'-di-n-decyl-1,1'(1,4-phenylenedimethylene)diimidazolium dibromide [p-Xyl-(decim)(2)][Br](2) (1), the 3,3'-di-n-dodecyl-1,1'(1,4-phenylenedimethylene)diimidazolium dibromide [p-Xyl-(dodecim)(2)][Br](2) (2), and the 3,3'-di-n-dodecyl-1,1'(1,4-phenylenedimethylene)diimidazolium ditetrafluoroborate [p-Xyl-(dodecim)(2)][BF(4)](2) (3), differ in the alkyl chain length and in the anion properties, such as size, shape, and coordination ability. In all cases in which gelation process was observed, the obtained gels were characteri…
An empirical model for free surface energy of strained solids at different temperature regimes.
2006
Abstract We have developed an empirical formulation, based on the elastic theory, to calculate the variation of the surface free energy when a crystal is strained in the elastic regime. The model permits to obtain the variation of the surface energy at different strains and temperatures when are known the thermal dependence on the bulk and surface elastic constants. Molecular dynamics (MD) simulations were performed using the three low index surfaces of Al, to validate the accuracy of the model. The comparison between the empirical model and the MD simulations shows a good agreement for temperatures ranging between 0 and 900 K, and for deformation between −2% and 2%.
Atomistic simulation of SrTiO3 and BaTiO3 (110) surface relaxations
2000
Abstract The (110) surface relaxations were calculated for SrTiO 3 and BaTiO 3 perovskites in a cubic phase. Using a shell model, the positions of atoms in 16 near- surface layers placed atop a slab of rigid ions are calculated. The strong surface rumpling and induced surface dipole moments perpendicular to the surface are predicted for both the O-terminated and TiO-terminated surfaces.
ATOMISTIC CALCULATIONS OF (110) SURFACE RELAXATION FOR PEROVSKITE TITANATES
1999
Using a shell model, for the first time the (110) surface relaxations are calculated for SrTiO 3 and BaTiO 3 perovskites. The positions of atoms in 16 near-surface layers placed atop a slab of rigid ions are calculated. Strong surface rumpling and surface-induced dipole moments perpendicular to the surface are predicted for both the O-terminated and Ti-terminated surfaces.
Quenched molecular dynamics studies on the extraction energy of aluminum atoms
2007
The extraction energy of an aluminum atom is calculated at 0 K as a function of coordination number and defect depth for three surface orientations [(100), (110) and (111)]. For each orientation, atoms are selected and extracted one by one. A linear relationship is obtained between the extraction energy of surface atoms and their coordination numbers (with slight variations due to the geometrical configuration of the atoms). However, the study of the influence of the defect depth on the extraction energy highlights the role played by intrinsic stress on the extraction energy. Copyright © 2008 John Wiley & Sons, Ltd.
Detecting self-similarity in surface microstructures
2000
The relative configurational entropy per cell as a function of length scale is a sensitive detector of spatial self-similarity. For Sierpinski carpets the equally separated peaks of the above function appear at the length scales that depend on the kind of the carpet. These peaks point to the presence of self-similarity even for randomly perturbed initial fractal sets. This is also demonstrated for the model population of particles diffusing over the surface considered by Van Siclen, Phys. Rev. E 56 (1997) 5211. These results allow the subtle self-similarity traces to be explored.
Surface properties of valine-gramicidin A at the air-water interface
1996
Abstract Fluorescence microscopy, X-ray reflectivity and ellipsometry have been applied to the study of a monolayer of valine-gramicidin A (VGA) at the air-water interface to obtain insight into the conformation and orientation of VGA, and to clarify the shoulder observed in its π - A curve (12.5–16 mN m −1 , 240 – 175 A 2 molecule −1 ). At low molecular areas, the X-ray reflectivities are consistent with formation of a single layer of tubular-shaped dimers. Fluorescence microscopy yielded homogeneous pictures suggesting that on the macroscopic scale the shoulder cannot be attributed to domain formation. Thicknesses calculated from the ellipsometric isotherm are consistent with the X-ray da…
Grain size, stress and surface roughness
2008
In this article, we report molecular dynamics (MD) simulations on the formation of roughness at the surface of strained polycrystalline aluminum samples at 300 K. The computed roughness increases as a function of applied strain but does not follow a linear law for all applied strains. A linear relationship with a small slope is obtained in the elastic domain. Then, the roughness increases rapidly with the applied strain in the plastic domain studied. Moreover, the surface roughness increases as a function of grain size (between 5 and 20 nm) in the plastic domain (<6%).
Computer-Controlled Experiments in the Surface Forces Apparatus with a CCD-Spectrograph
1996
We present a computer-controlled technique to measure the distance-dependent forces in the surface forces apparatus. The power of our setup is shown by a measurement of the repulsive forces between mica surfaces immersed in a 0.01 M NaCl solution. At close distances we find an oscillatory force with a periodicity of 0.30 nm, which roughly corresponds to the diameter of a water molecule. For the distance determination we use the standard interferometric technique: the interferometer consists of a medium sandwiched between two mica sheets of equal thickness silvered on the backside. The surface separation is measured by comparing the resonance wavelength to the one obtained from contacting m…