Search results for "ionic"
showing 10 items of 2016 documents
Surfactant Association: Recent Theoretical and Experimental Developments
1991
A theoretical model describing the association of ionic surfactants into rod-shaped micelles is combined with an approximate formula for the viscosity increase induced by rod-shaped aggregates. It is shown that most of the thermodynamic parameters of the association model can be obtained from viscosity measurements. The approach is applied to micellar solutions of hexadecylpyridinium salts. The pronounced effect of counter-ion concentration on the growth of rod-shaped micelles can be attributed to a slightly higher degree of counter-ion association in the cylindrical part than in the end portions. An attempt is made to explain the finding that the degree of counter-ion association is virtua…
Area minimizing projective planes on the projective space of dimension 3 with the Berger metric
2016
Abstract We show that, among the projective planes embedded into the real projective space R P 3 endowed with the Berger metric, those of least area are exactly the ones obtained by projection of the equatorial spheres of S 3 . This result generalizes a classical result for the projective spaces with the standard metric.
Thermodynamics of ABO3-Type Perovskite Surfaces
2011
The ABO3-type perovskite manganites, cobaltates, and ferrates (A= La, Sr, Ca; B=Mn, Co, Fe) are important functional materials which have numerous high-tech applications due to their outstanding magnetic and electrical properties, such as colossal magnetoresistance, half-metallic behavior, and composition-dependent metal-insulator transition (Coey et al., 1999; Haghiri-Gosnet & Renard, 2003). Owing to high electronic and ionic conductivities. these materials show also excellent electrochemical performance, thermal and chemical stability, as well as compatibility with widely used electrolyte based on yttrium-stabilized zirconia (YSZ). Therefore they are among the most promising materials as …
Partial spreads in finite projective spaces and partial designs
1975
A partial t-spread of a projective space P is a collection 5 p of t-dimensional subspaces of P of the same order with the property that any point of P is contained in at most one element of 50. A partial t-spread 5 p of P is said to be a t-spread if each point of P is contained in an element of 5P; a partial t-spread which is not a spread will be called strictly partial. Partial t-spreads are frequently used for constructions of affine planes, nets, and Sperner spaces (see for instance Bruck and Bose [5], Barlotti and Cofman [2]). The extension of nets to affine planes is related to the following problem: When can a partial t-spread 5 ~ of a projective space P be embedded into a larger part…
On the preparation of simple and universal buffers including polynuclear species
1986
A simple generalized procedure for the calculation of electrolyte concentrations in pH-buffers is proposed. Mixtures of acid-base systems and formation of polynuclear species at high ionic strengths are considered, and a diagram useful for the study and preparation of the buffers is shown.
Systematic Approach for Calculating the Concentrations of Chemical Species in Multiequilibrium Problems: Inclusion of the Ionic Strength Effects
2012
A general systematic approach including ionic strength effects is proposed for the numerical calculation of concentrations of chemical species in multiequilibrium problems. This approach extends the versatility of the approach presented in a previous article and is applied using the Solver option of the Excel spreadsheet to solve real problems such as the calculation of the pH of buffer solutions at any ionic strength. It is useful for undergraduate programs, in post-graduate programs, and in professional laboratories to predict experimental conditions.
Thermal Expansion in Small Metal Clusters and its Impact on the Electric Polarizability
2000
The thermal expansion coefficients of $\mathrm{Na}_{N}$ clusters with $8 \le N \le 40$ and $\mathrm{Al}_{7}$, $\mathrm{Al}_{13}^-$ and $\mathrm{Al}_{14}^-$ are obtained from {\it ab initio} Born-Oppenheimer LDA molecular dynamics. Thermal expansion of small metal clusters is considerably larger than that in the bulk and size-dependent. We demonstrate that the average static electric dipole polarizability of Na clusters depends linearly on the mean interatomic distance and only to a minor extent on the detailed ionic configuration when the overall shape of the electron density is enforced by electronic shell effects. The polarizability is thus a sensitive indicator for thermal expansion. We …
Searching for hexagonal analogues of the half-metallic half-Heusler XYZ compounds
2008
The XYZ half-Heusler crystal structure can conveniently be described as a tetrahedral zinc blende YZ structure which is stuffed by a slightly ionic X species. This description is well suited to understand the electronic structure of semiconducting 8-electron compounds such as LiAlSi (formulated Li$^+$[AlSi]$^-$) or semiconducting 18-electron compounds such as TiCoSb (formulated Ti$^{4+}$[CoSb]$^{4-}$). The basis for this is that [AlSi]$^-$ (with the same electron count as Si$_2$) and [CoSb]$^{4-}$ (the same electron count as GaSb), are both structurally and electronically, zinc-blende semiconductors. The electronic structure of half-metallic ferromagnets in this structure type can then be d…
Multiply charged metal cluster anions
2000
Formation, stability patterns, and decay channels of silver dianionic and gold trianionic clusters are investigated with Penning-trap experiments and a shell-correction method including shape deformations. The theoretical predictions pertaining to the appearance sizes and electronic shell effects are in remarkable agreement with the experiments. Decay of the multiply anionic clusters occurs predominantly by electron tunneling through a Coulomb barrier, rather than via fission, leading to appearance sizes unrelated to those of multiply cationic clusters.
First principles simulations of F centers in cubic SrTiO 3
2005
Atomic and electronic structure of regular and O-deficient SrTiO3 have been studied. Several types of first principles atomistic simulations: Hartree-Fock method, Density Functional Theory, and hybrid HF-DFT functionals, have been applied to periodic models that consider supercells of different sizes (ranging between 40 and 240 atoms). We confirm the ionic character of the Sr-O bonds and the high covalency of the Ti-O2 substructure. For the stoichiometric cubic crystal; the lattice constant and bulk modulus correctly reproduce the experimental data whereas the band gap is only properly obtained by the B3PW functional. The relaxed geometry around the F center shows a large expansion of the t…