Velocity–vorticity–helicity formulation and a solver for the Navier–Stokes equations

For the three-dimensional incompressible Navier–Stokes equations, we present a formulation featuring velocity, vorticity and helical density as independent variables. We find the helical density can be observed as a Lagrange multiplier corresponding to the divergence-free constraint on the vorticity variable, similar to the pressure in the case of the incompressibility condition for velocity. As one possible practical application of this new formulation, we consider a time-splitting numerical scheme based on an alternating procedure between vorticity–helical density and velocity–Bernoulli pressure systems of equations. Results of numerical experiments include a comparison with some well-known schemes based on pressure–velocity formulation and illustrate the competitiveness on the new scheme as well as the soundness of the new formulation.     

Open‐chain unsaturated selanyl sulfides: stereochemical structure and stereochemical behavior of their 77Se–1H spin–spin coupling constants

Stereochemical structure of nine Z‐2‐(vinylsulfanyl)ethenylselanyl organyl sulfides has been investigated by means of experimental measurements and second‐order polarization propagator approach calculations of their ¹H–¹H, ¹³C–¹H, and ⁷⁷Se–¹H spin–spin coupling constants together with a theoretical conformational analysis performed at the MP2/6‐311G** level. All nine compounds were shown to adopt the preferable skewed s‐cis conformation of their terminal vinylsulfanyl group, whereas the favorable rotational conformations with respect to the internal rotations around the C–S and C–Se bonds of the internal ethenyl group are both skewed s‐trans. Stereochemical trends of ⁷⁷Se–¹H spin–spin coupling constants originating in the geometry of their coupling pathways and the selenium lone pair effect were rationalized in terms of the natural J‐coupling analysis within the framework of the natural bond orbital approach. Copyright © 2012 John Wiley & Sons, Ltd.     

Release of nitrosating species in the course of reduction of benzo-1,2,3,4-tetrazine 1,3-dioxides

[reaction: see text] The reduction of benzo-1,2,3,4-tetrazine 1,3-dioxides (BTDOs) 1 with Na(2)S(2)O(4) or SnCl(2) is suggested to proceed via intermediate N-nitrosobenzotriazoles 3 to afford benzotriazoles 2. The (15)N-labeling experiments exhibit that the N-3 atom of the tetrazine ring is incorporated into the nitroso group of 3 that is ultimately released into solution. It is possible that the biological activity of BTDOs is due to their ability to release nitrosating species, i.e., N-nitrosotriazol 3 or HNO(2), in the course of reduction.     

Generalized nonlinear Schrödinger equation for dispersive susceptibility and permeability: application to negative index materials

A new generalized nonlinear Schr?dinger equation describing the propagation of ultrashort pulses in bulk media exhibiting frequency dependent dielectric susceptibility and magnetic permeability is derived and used to characterize wave propagation in a negative index material. The equation has new features that are distinct from ordinary materials (mu=1): the linear and nonlinear coefficients can be tailored through the linear properties of the medium to attain any combination of signs unachievable in ordinary matter, with significant potential to realize a wide class of solitary waves.     

Aharonov-Bohm effect as a probe of interaction between magnetic impurities

We study the effects of the RKKY interaction between magnetic impurities on the mesoscopic conductance fluctuations of a metal ring with dilute magnetic impurities. At sufficiently low temperatures and strong magnetic fields, the loss of electron coherence occurs mainly due to the scattering off rare pairs of strongly coupled magnetic impurities. We establish a relation between the dephasing rate and the distribution function of the exchange interaction within such pairs. In the case of the RKKY exchange interaction, this rate exhibits 1/B(2) behavior in strong magnetic fields. We demonstrate that the Aharonov-Bohm conductance oscillations may be used as a probe of the distribution function of the exchange interaction between magnetic impurities in metals.     

Lorentz violation in supersymmetric field theories

We construct supersymmetric Lorentz violating operators for matter and gauge fields. We show that in the supersymmetric standard model the lowest possible dimension for such operators is five, and therefore they are suppressed by at least one power of an ultraviolet energy scale, providing a possible explanation for the smallness of Lorentz violation and its stability against radiative corrections. Supersymmetric Lorentz noninvariant operators do not lead to modifications of dispersion relations at high energies thereby escaping constraints from astrophysical searches for Lorentz violation.     

Halide-induced supramolecular ligand rearrangement

A novel reaction involving the halide-induced rearrangement of ligands within supramolecular Rh(I) complexes containing hemilabile ligands is presented. Three analogous bis- and trishemilabile ligands have been synthesized to construct bi- and trimetallic Rh(I) macrocyclic complexes. An intentionally added halide source results in the formal rotation of only one hemilabile ligand along the axis that is perpendicular to the plane defined by the aryl backbone of the hemilabile ligands. X-ray structures, as determined by X-ray crystallography, of key intermediates and products are presented.     

Representations of twisted Yangians associated with skew Young diagrams

Let $G_M$ be either the orthogonal group $O_M$ or the symplectic group $Sp_M$ over the complex field; in the latter case the non-negative integer $M$ has to be even. Classically, the irreducible polynomial representations of the group $G_M$ are labeled by partitions $\mu=(\mu_{1},\mu_{2},\,\ldots)$ such that $\mu^{\prime}_1+\mu^{\prime}_2\le M$ in the case $G_M=O_M$, or $2\mu^{\prime}_1\le M$ in the case $G_M=Sp_M$. Here $\mu^{\prime}=(\mu^{\prime}_{1},\mu^{\prime}_{2},\,\ldots)$ is the partition conjugate to $\mu$. Let $W_\mu$ be the irreducible polynomial representation of the group $G_M$ corresponding to $\mu$. Regard $G_N\times G_M$ as a subgroup of $G_{N+M}$. Then take any irreducible polynomial representation $W_\lambda$ of the group $G_{N+M}$. The vector space $W_{\lambda}(\mu)={\rm Hom}_{\,G_M}( W_\mu, W_\lambda)$ comes with a natural action of the group $G_N$. Put $n=\lambda_1-\mu_1+\lambda_2-\mu_2+\ldots\,$. In this article, for any standard Young tableau $\varOmega$ of skew shape $\lm$ we give a realization of $W_{\lambda}(\mu)$ as a subspace in the $n$-fold tensor product $(\mathbb{C}^N)^{\bigotimes n}$, compatible with the action of the group $G_N$. This subspace is determined as the image of a certain linear operator $F_\varOmega (M)$ on $(\mathbb{C}^N)^{\bigotimes n}$, given by an explicit formula. When $M=0$ and $W_{\lambda}(\mu)=W_\lambda$ is an irreducible representation of the group $G_N$, we recover the classical realization of $W_\lambda$ as a subspace in the space of all traceless tensors in $(\mathbb{C}^N)^{\bigotimes n}$. Then the operator $F_\varOmega\(0)$ may be regarded as the analogue for $G_N$ of the Young symmetrizer, corresponding to the standard tableau $\varOmega$ of shape $\lambda$. This symmetrizer is a certain linear operator on $\CNn$$(\mathbb{C}^N)^{\bigotimes n} $ with the image equivalent to the irreducible polynomial representation of the complex general linear group $GL_N$, corresponding to the partition $\lambda$. Even in the case $M=0$, our formula for the operator $F_\varOmega(M)$ is new. Our results are applications of the representation theory of the twisted Yangian, corresponding to the subgroup $G_N$ of $GL_N$. This twisted Yangian is a certain one-sided coideal subalgebra of the Yangian corresponding to $GL_N$. In particular, $F_\varOmega(M)$ is an intertwining operator between certain representations of the twisted Yangian in $(\mathbb{C}^N)^{\bigotimes n}$.     

High-dimensional model representations generated from low order terms--lp-RS-HDMR

High-dimensional model representation (HDMR) is a general set of quantitative model assessment and analysis tools for improving the efficiency of deducing high dimensional input-output system behavior. RS-HDMR is a particular form of HDMR based on random sampling (RS) of the input variables. The component functions in an HDMR expansion are optimal choices tailored to the n-variate function f(x) being represented over the desired domain of the n-dimensional vector x. The high-order terms (usually larger than second order, or equivalently beyond cooperativity between pairs of variables) in the expansion are often negligible. When it is necessary to go beyond the first and the second order RS-HDMR, this article introduces a modified low-order term product (lp)-RS-HDMR method to approximately represent the high-order RS-HDMR component functions as products of low-order functions. Using this method the high-order truncated RS-HDMR expansions may be constructed without directly computing the original high-order terms. The mathematical foundations of lp-RS-HDMR are presented along with an illustration of its utility in an atmospheric chemical kinetics model.