Principles of statistical mechanics: The energy duality

We argue that statistical mechanics of systems with relaxation implies breaking the energy function of systems into two having different transformation rules. With this duality the energy approach incorporates the generalized vortex forces. We show general theorems and their implications and apply the approach to the particle confinement in fields of rotational symmetry. Misleading associations with the theories of quasienergy and generalized thermodynamic potential are exposed.     

Artificial compressibility, characteristics-based schemes for variable density, incompressible, multi-species flows. Part I. Derivation of different formulations and constant density limit

The paper presents various formulations of characteristics-based schemes in the framework of the artificial-compressibility method for variable-density incompressible flows. In contrast to constant-density incompressible flows, where the characteristics-based variables reconstruction leads to a single formulation, in the case of variable density flows three different schemes can be obtained henceforth labeled as: transport, conservative and hybrid schemes. The conservative scheme results in pseudo-compressibility terms in the (multi-species) density reconstruction. It is shown that in the limit of constant density, the transport scheme becomes the (original) characteristics-based scheme for incompressible flows, but the conservative and hybrid schemes lead to a new characteristics-based variant for constant density flows. The characteristics-based schemes are combined with second and third-order interpolation for increasing the computational accuracy locally at the cell faces of the control volume. Numerical experiments for constant density flows reveal that all the characteristics-based schemes result in the same flow solution, but they exhibit different convergence behavior. The multigrid implementation and numerical studies for variable density flows are presented in Part II of this study.     

Fonctions rationnelles et problème de Gleason associés à l'opérateur de Dirac

We define developments in terms of homogeneous polynomials for regular functions (that is, in the kernel of the Dirac operator) and obtain new developments for hyperholomorphic functions (that is, in the kernel of the Cauchy–Fueter operator). Rational functions associated to the Dirac operator are also studied. To cite this article: D. Alpay et al., C. R. Acad. Sci. Paris, Ser. I 343 (2006).     

Study of incident shock interaction with a two-dimensional boundary layer

This paper presents the results of an experimental study of a boundary layer disturbed by an incident shock for parameters which are characteristic of problems for flow about blade profiles in the final stages of high-power steam turbines.     

Capillary end effect in a water saturated porous layer

The uni-directional propagation of oil injected into water flowing through a water wetted porous slab of a finite length is investigated. The inlet and outlet edges of the slab are impermeable to the oil flux. Hence, the oil accumulates within the slab, thereby leading to a saturation build-up-capillary end effect. This phenomenon is studied analytically on the basis of a nonlinear equation describing oil-water transport in porous media. A dimensionless criterion is derived, which governs the appearance and relative strength of the capillary end effect. For weak oil-water interfacial tension (large capillary number) and long porous slabs the above effect is not observed and the temporal evolution of the oil saturation is described by the Buckley-Leverett solution. Short porous slabs are found to be almost entirely subjected to the capillary end effect. Intermediate situations are identified and quantitatively described, in which the downstream part of the slab may be divided into two zones: one-characterized by the capillary end effect, and the other being a Buckley-Leverett zone.It is shown, that the oil flux injected into the slab is limited by a maximum value which depends upon the location of the injection point. The partition of the inlet flux between the upstream and downstream directions is investigated. In the upstream side of the porous slab the oil moves under the action of free imbibition only. It is found that the upstream flux is limited by the value, which is independent of the slab's length and of the location of the injection point.     

Equilibrium transformations of meso-methylated thiacarbocyanine in aqueous solutions

Equilibrium processes of dimerization and H*- and J-aggregation of 3,3′-di-(γ-sulfopropyl)-5,5′-dichloro-9-methylthiacarbocyanine (TCC) in aqueous solutions have been investigated, and the thermodynamic parameters of the processes have been calculated. At least seven equilibrium forms of TCC have been found in aqueous solution for the first time. The absorption bands of the dye have been attributed to various forms (M, D, H*, and J) with allowance for existence of stereoisomers. The aggregation numbers for J- and H*-aggregates have calculated from the dependence of the absorption spectra on the dye concentration in solutions. It has been shown that the TCC aggregates consisting of a large number of molecules are formed by the “block” mechanism via intermediate steps of the formation of dimers, J- or H*-tetramers, octamers, etc.     

Effect of organic polyelectrolytes on H*-aggregation of <Emphasis Type="Italic">meso</Emphasis>-methyl-substituted thiacarbocyanine dyes

H*-Aggregation of anionic meso-methyl-substituted thiacarbocyanines of different structures has been studied in dilute aqueous solutions and in the presence of cationic organic polyelectrolytes. The thermodynamic parameters of the H*-aggregation from the trans-dimers have been determined. The thermodynamic equilibrium between two forms of the H*-aggregates in the presence of poly-N,N-dimethyl-N,N-diallylammonium chloride has been observed for the first time, and these forms have been assigned to H* _cis and H* _trans forms.     

Ab initio calculations of surface electronic states in indium oxide

A slab approach in the framework of ab initio calculations was applied to study surface electronic states in In₂O₃ crystal. Density functional theory (DFT) calculations were carried out employing the WIEN 2k code and using the full potential method with Augmented Plane Waves + local orbitals (APW+lo) formalism. Total and partial DOS (Density of States) were calculated for In and O atoms in two upper (110) surface layers. Comparison of total and partial DOS allowed determining a contribution of electronic states of different In and O surface atoms into formation of surface electronic spectra and corresponding chemical bonds. A dominant ionic character of chemical bonds in In₂O₃ is found. Calculations were performed for three slab models with different geometry parameters. It was shown that an optimal ratio between the whole vertical size of a supercell and the vertical size of atomic cluster has to be chosen. The size of vacuum region in the slab model influences significantly on the reliability of calculated characteristics of the surface electronic structure. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011     

Optical purification of a mixture of chiral forms by dimer formation

We introduce a readily executable method for the optical purification of "scalemic" (non 50%-50%) mixtures of chiral molecules of opposite handedness ("enantiomers"). The method relies on the formation of two types of dimers, (R-R or S-S) "homodimers" and (R-S) "heterodimers." The selectivity is linked to the difference in sign recently discovered by us to exist between certain transition-dipole matrix elements of opposite enantiomers. This sign difference results in differences in spectral propensity rules: In homodimers, transitions from the ground state can only take place to inversion symmetric excited states, while in the heterodimer the transitions are much more likely to proceed to antisymmetric excited states (although for heterodimers weak transitions to symmetric states might exist). These opposing propensity rules fully explain the observed large differences in the spectra of homodimers vs. heterodimers, which exist despite the almost identical energy levels positions. We illustrate the general concepts by computationally demonstrating the optically induced enantio-purification of scalemic mixtures of the hydropropionic C(3)H(6)O(3) (lactic) acid.     

Inversion of two-dimensional potentials from frequency-resolved spectroscopic data

We report the first successful reconstruction of two-dimensional potential energy surfaces (PES) using the magnitudes and positions of a set of frequency-resolved fluorescence (or absorption) lines. The inversion proceeds by first extracting the phases of the transition-dipole matrix elements, yielding, together with the (ground) PES to (from) which emission (absorption) occurs, a point by point reconstruction of the two-dimensional excited state PES. The inversion procedure is highly accurate even for PES with multiple minima and many missing lines, with typical RMS errors <0.002 cm(-1) in the classically allowed region and <0.018 cm(-1) in the classically forbidden region.