Fock Theories and Quantum Logics

The notion of Fock theory is introduced in the framework of quantum logics, which are here orthomodular atomic lattices satisfying the covering property. It is shown that there are some fundamental facts concerning particles, which may be successfully discussed in this general context. One of these facts is to establish the theoretical conditions for considering particles as sharply defined entities. The other refers to the theoretical circumstances, which almost impose to consider that some particles have a structure, meaning they are composed from other particles. This last problem is strongly related with the conservative time evolutions.     

SCDA for 3D lattice gases with repulsive interaction

The selfconsistent diagram approximation (SCDA) is generalized for three-dimensional lattice gases with nearest neighbor repulsive interactions. The free energy is represented in a closed form through elementary functions. Thermodynamical (phase diagrams, chemical potential and mean square fluctuations), structural (order parameter, distribution functions) as well as diffusional characteristics are investigated. The calculation results are compared with the Monte Carlo simulation data to demonstrate high precision of the SCDA in reproducing the equilibrium lattice gas characteristics. It is shown that similarly to two-dimensional systems the specific statistical memory effects strongly influence the lattice gas diffusion in the ordered states. Received 7 August 2002 / Received in final form 22 January 2003 Published online 24 April 2003     

Stress and heat flux stabilization for viscous compressible medium equations with a nonmonotone state function

We study a system of quasilinear equations describing one-dimensional flow of a viscous compressible heat-conducting medium with a nonmonotone state function and mass force. The large-time behavior of solutions is considered for arbitrarily large initial data. In spite of possible nonuniqueness and discontinuity of the stationary solution, we prove L²-stabilization for the stress and heat flux as t → ∞ along with corresponding global energy estimates for them. The new method of proof utilizes a combination of energy type equalities for the stress and heat flux. Consequently, H¹-stabilization of the velocity and temperature along with global estimates for their derivatives are valid as well.     

A Generalization of a Two-Parameter Quantization for the Group GL 2(k)

We generalize a well-known two-parameter quantization for the group GL ₂(k) (over an arbitrary field k). Specifically, a certain class of Hopf algebras is constructed containing that quantization. The algebras are constructed given an arbitrary coalgebra and an arbitrary pair of its commuting anti-isomorphisms, and are defined by quadratic relations. They are densely linked to the compact quantum groups introduced by Woronowicz. We give examples of Hopf algebras that can be rowed up to the two-parameter quantization for GL ₂(k).     

A method and program for mass quantum chemical calculations of protein—ligand docking complexes

A new fast computational method for mass calculations of docking complexes by the AM1/PM3 semiempirical methods is proposed. The computation time is shortened by at least an order of magnitude compared to alternative schemes of quantum chemical calculations. The root-mean-square deviation of the AM1 calculated energies of formation of complexes from the results obtained by conventional diagonalization procedure is at most 0.4 kcal mol⁻¹. Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 2, pp. 418–420, February, 2008.     

Solid state NMR characterization of formation of poly(ϵ‐caprolactone)/maghnite nanocomposites by in situ polymerization

Results of multinuclear MAS NMR spectroscopy are reported for poly (ε‐caprolactone)/maghnite nanocomposite formation, with ε‐caprolactone in situ polymerized in the presence of maghnite, a proton exchanged montmorillonite clay. Exfoliated and intercalated materials with different maghnite loading in the range 3–15 wt % were investigated. ¹H NMR evidences Brønsted acid hydroxyl groups in the silicate layers and shows that their broad signal at 7.6 ppm present in the parent clay disappears in the nanocomposite material. ²⁷Al MAS NMR results show that beside the hexacoordinated aluminum signal, two additional peaks corresponding to two different tetrahedral Al sites are present in the clay framework. The NMR signal intensity of only one of them was found to be affected in the nanocomposites compared with the parent maghnite, suggesting that these specific aluminum sites are the reactive ones at the initial stages of the polymerization. However almost no changes occurred in the ²⁹Si NMR spectra, confirming that the polymer grafting, as indicated earlier by atomic force microscopy, took place on the aluminum tetracoordinated sites rather than on the silicon sites. A mechanism of maghnite surface catalyzed polymerization of ε‐caprolactone was proposed, involving Brønsted and Lewis acid sites. © 2007 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 45: 3060–3068, 2007     

On the Solution of Discontinuous IVPs by Adaptive Runge–Kutta Codes

In this paper an automatic technique for handling discontinuous IVPs when they are solved by means of adaptive Runge–Kutta codes is proposed. This technique detects, accurately locates and passes the discontinuities in the solution of IVPs by using the information generated by the code along the numerical integration together with a continuous interpolant of the discrete solution. A remarkable feature is that it does not require additional information on the location of the discontinuities. Some numerical experiments are presented to illustrate the reliability and efficiency of the proposed algorithms.     

Absorption measurement of strained SiGe nanostructures deposited by UHV-CVD

In order to obtain a low band gap photocell based on the widely spread silicon technology, e.g. for thermophotovoltaics, SiGe nanostructures can be introduced into a monocrystalline silicon photocell. Beforehand, it is necessary to know the absorption coefficient of the SiGe quantum wells. On a silicon (1 0 0) substrate multiple Si/SiGe quantum well structures were grown by UHV-CVD. The Ge concentration and the well width were used as growth parameters. To obtain significant absorption, the experiment was set up to allow for 200 internal reflections.The total reflection of the light results in a standing electromagnetic wave. The absorption coefficient was obtained from the experimental data taking the geometry and the electric field distribution in the absorbing layer into account. The influence of well width and germanium content on the absorption was investigated with the goal of maximizing the absorption for photons with energies below the band gap energy of silicon. The measurement results are compared with a theoretical model, which takes the band structure of strained SiGe including confinement effects into account.