Chemical bonding in isolated molecules and crystals of zwitterionic pentacoordinate silicon chelates

The electronic structures of a number of zwitterionic pentacoordinate silicon chelates were investigated using the results of X-ray diffraction studies and quantum-chemical calculatoins by the MPW1PW91/6-311G(d) method. The topological analysis of the electron density distribution function and the study in the framework of the natural bond orbital partitioning scheme showed that the character of chemical bonding in the axial fragments of the molecules under consideration changes from dative to three-center, four-electron as the silicon atom assumes a trigonal-bipyramidal coordination.     

Polyhedral <Emphasis Type="Italic">K</Emphasis><Subscript><Emphasis Type="Italic">2</Emphasis></Subscript>

 Using elementary graded automorphisms of polytopal algebras (essentially the coordinate rings of projective toric varieties) polyhedral versions of the group of elementary matrices and the Steinberg and Milnor groups are defined. They coincide with the usual K-theoretic groups in the special case when the polytope is a unit simplex and can be thought of as compact/polytopal substitutes for the tame automorphism groups of polynomial algebras. Relative to the classical case, many new aspects have to be taken into account. We describe these groups explicitly when the underlying polytope is 2-dimensional. Already this low-dimensional case provides interesting classes of groups. Received: 13 December 2001 / Revised version: 24 June 2002 The second author was supported by the Deutsche Forschungsgemeinschaft, INTAS grant 99-00817 and TMR grant ERB FMRX CT-97-0107 Mathematics Subject Classification (2000): 14L27, 14M25, 19C09, 52B20     

Singularity conjecture and constructions of Jacobi forms

This paper verifies the singularity conjecture for Jacobi forms with higher degree in some typical cases, and gives constructions for the Jacobi cusp forms whose Fourier coefficients can be expressed by some kind of Rankin-typeL-series.     

Quantum frequency standards based on the soliton state of a Bose-Einstein condensate

A method for stabilizing frequency based on using the soliton state of the Bose-Einstein condensate of alkali metal atoms as an atomic source was suggested. The critical total number of lithium condensate particles at which the existence of a quasi-one-dimensional soliton in the condensate was possible and the lifetime of such a soliton were estimated. The attainable accuracy of measuring reference transition frequencies in the suggested standard was shown to be substantially higher than with the known quantum frequency standards.     

Development of a Simulation Model for Solid Objects Suspended in a Fluctuating Fluid

We introduce a new scheme for the future application of Real-coded Lattice Gas (RLG) to the numerical simulation of suspended solid objects in a fluctuating fluid environment. The reproduction of Brownian motion for a single solid object is verified through the Gaussian distribution of its displacements. The effectiveness of the solid–solid interaction model is also confirmed in an N-body simulation.     

Instability of quark matter core in a compact newborn neutron star with moderately strong magnetic field

It is explicitly shown that if phase transition occurs at the core of a newborn neutron star with moderately strong magnetic field strength, which populates only the electron’s Landau levels, then in the β -equilibrium condition, the quark core is energetically much more unstable than the neutron matter of identical physical condition.     

<Emphasis Type="Italic">J/Ψ</Emphasis>production

For more than 25 yearsJΨ production has helped to sharpen our understanding of QCD. In proton induced reaction some observations are rather well understood while others are still unclear. The current status of the theory ofJΨ production will be sketched, paying special attention to the issues of formation time andJΨ re-interaction in a nuclear medium.     

Hydrophobicity-induced drying transition in alkanethiol self-assembled monolayer—water interface

During the course of our investigation of the electron transfer properties of some redox species through highly hydrophobic long chain alkanethiol molecules on gold in aqueous and non-aqueous solvents, we obtained some intriguing results such as unusually low interfacial capacitance, very high values of impedance and film resistance, all of which pointed to the possible existence of a nanometer size interfacial gap between the hydrophobic monolayer and aqueous electrolyte. We explain this phenomenon by a model for the alkanethiol monolayer—aqueous electrolyte interface, in which the extremely hydrophobic alkanethiol film repels water molecules adjacent to it and in the process creates a shield between the monolayer film and water. This effectively increases the overall thickness of the dielectric layer that is manifested as an abnormally low value of interfacial capacitance. This behaviour is very much akin to the ‘drying transition’ proposed by Lum, Chandler and Weeks in their theory of length scale dependent hydrophobicity. For small hydrophobic units consisting of apolar solutes, the water molecules can reorganize around them without sacrificing their hydrogen bonds. Since for an extended hydrophobic unit, the existence of hydrogen bonded water structure close to it is geometrically unfavourable, there is a net depletion of water molecules in the vicinity leading to the possible creation of a hydrophobic interfacial gap.     

Destruction of a solid film under the action of ultrashort laser pulse

Molecular-dynamics (MD) simulation of the destruction of a crystal film heated by a femtosecond laser pulse was carried out. Heating is assumed to be instantaneous, because there is no time for the material to be displaced during the pulse. Film destruction is caused by the interaction of unloading waves. It can be considered as a model of a more complex process of splitting out of a thin surface layer from a massive target in the case where the layer remains solid after heating. It was found that the crystal order is broken due to the stretching strains and to the strong anisotropy of residual stress, resulting in a bipartition of the layer separating from the target. The lattice stretching and the formation of anisotropic stresses are due to the expansion of a heated lattice.