Influence of dipole-dipole correlations on the stability of the biaxial nematic phase in the model bent-core liquid crystal

A molecular theory of biaxial nematic ordering in the system of bent-core molecules has been developed in the two-particle cluster approximation which enables one to take into account short-range polar correlations determined by both electrostatic dipole-dipole interaction and polar molecular shape. All orientational order parameters and short-range correlation functions are calculated numerically as functions of temperature in the uniaxial and in the biaxial nematic phases, and the results are compared with the ones obtained in the mean-field approximation and in the cluster approximation but without taking into consideration the dipole-dipole interaction. It is shown that short-range polar correlations and, in particular, the dipole-dipole correlations dramatically increase the temperature of the transition into the biaxial nematic phase and enhancing its stability range. The results are also very sensitive to the value of the opening angle of a model bent-core molecule.     

Szegő’s theorem for matrix orthogonal polynomials

We extend some classical theorems in the theory of orthogonal polynomials on the unit circle to the matrix case. In particular, we prove a matrix analogue of Szeg?’s theorem. As a by-product, we also obtain an elementary proof of the distance formula by Helson and Lowdenslager.     

Maximization of the Choquet integral over a convex set and its application to resource allocation problems

We study the problem of the Choquet integral maximization over a convex set. The problem is shown to be generally non-convex (and non-differentiable). We analyze the problem structure, and propose local and global search algorithms. The special case when the problem becomes concave is analyzed separately. For the non-convex case we propose a decomposition scheme which allows to reduce a non-convex problem to several concave ones. Decomposition is performed by finding the coarsest partition of a capacity into disjunction of totally monotone measures. We discuss its effectiveness and prove that the scheme is optimal for 2-additive capacities. An application of the developed methods to resource allocation problems concludes the article.     

On the martingale property of certain local martingales

The stochastic exponential ${Z_t= {\rm exp}\{M_t-M_0-(1/2)\langle M,M\rangle_t\}}$ of a continuous local martingale M is itself a continuous local martingale. We give a necessary and sufficient condition for the process Z to be a true martingale in the case where ${M_t=\int_0^t b(Y_u)\,dW_u}$ and Y is a one-dimensional diffusion driven by a Brownian motion W. Furthermore, we provide a necessary and sufficient condition for Z to be a uniformly integrable martingale in the same setting. These conditions are deterministic and expressed only in terms of the function b and the drift and diffusion coefficients of Y. As an application we provide a deterministic criterion for the absence of bubbles in a one-dimensional setting.     

New Two-Dimensional Ice Models

This paper presents a new approach for enumerating all hydrogen bond arrangements of ice-like systems with periodic boundary conditions. It is founded on a topological procedure for the dimensional reduction and a new variant of the transfer matrix method based on small conditional transfer matrices. We consider a couple of new two-dimensional ice models on very unusual lattices. One of them is the twisted square ice model with crossing H-bonds. The other is the digonal-hexagonal model with double H-bonds. In spite of their uncommonness, these models are quite realistic, because from the standpoint of combinatorics and topology they are equivalent to the layers of usual hexagonal ice Ih under periodic boundary conditions in one of the directions. The exact proton configuration statistics for a number of 2D-expanded unit cells of hexagonal ice Ih and the residual entropy of the new ice models in the large system limit are presented.     

Excited State Intramolecular Proton Transfer in O-Tosylaminobenzaldehyde

Excited state intramolecular proton transfer (ESIPT) in o-tosylaminobenzaldehyde has been investigated. According to quantum-chemical calculations ESIPT in o-tosylaminobenzaldehyde is barrierless. Product of ESIPT undergoes efficient nonradiative deactivation caused by internal rotation of C(H)OH-group. The solvent orientational relaxation in anionic form of o-tosylaminobenzaldehyde was detected. The mechanism of anionic form fluorescence quenching at the addition of the base in a protic solvent is proposed. It consists in the intermolecular proton transfer from the protonated base to oxygen atom of aldehyde group followed by the internal rotation of C(H)OH-group.     

Combined natural convection heat and mass transfer in an enclosure having finite thickness walls

Unsteady three-dimensional conjugate heat and mass transfer in an enclosure having finite thickness heat-conducting walls has been analyzed numerically. The governing unsteady, three-dimensional flow, energy and contaminant transport equations for the gas cavity and unsteady heat conduction equation for solid walls, written in dimensionless terms of the vector potential functions, the vorticity vector, the temperature and the concentration, have been solved using an iterative implicit finite-difference method. Main attention was paid to the effects of the Rayleigh number, buoyancy ratio and the dimensionless time on the flow structure and heat and mass transfer regimes. It should be noted that the dominant cause of the oscillations in the dimensionless time dependences of the average Nusselt number on the heat source surface and the average Sherwood number on the contaminant source surface at Ra>5?10⁵ is the mutual influence of the analyzed object geometry and the thermo-diffusivity impact on the flow. The change in the buoyancy ratio can lead to the essential modifications of the flow, temperature and concentration fields owing to the significant influence of the concentration gradient.