Conjugate natural convection in an enclosure with a heat source of constant heat transfer rate

A numerical study of two-dimensional transient natural convection in a rectangular enclosure having finite thickness heat-conducting walls with a heat source of constant heat transfer rate located on the inner side of the left wall in conditions of convection–radiation heat exchange with an environment on one of the external boundaries has been performed. Mathematical simulation has been carried out in terms of the dimensionless variables such as stream function – vorticity – temperature. Stream function, vorticity and energy equations have been solved by finite difference numerical method. The relevant governing parameters were: the Grashof number from 10⁶ to 10⁸, the Prandtl number, Pr = 0.7 and the conductivity ratio. Detailed results including streamlines and temperature profiles have been obtained.     

Dynamics of Mechanical Actions on Materials. Part 11. System with Two Irreversibly Deformable Bodies

A rheological model and the dynamics of an open mechanical system are considered including the elastic element of a machine and a composite body consisting of two successively joined irreversibly deformable bodies with a single degree of freedom under the action of an external force. On loading the system below the elastic limit for both bodies the motion of the mechanical system is described by a second order classical dynamic system. Above the elastic limit for one of the bodies system movement is described by a third order dynamic system, and above the elastic limit for both bodies by a dynamic system consisting of two third order differential equations. The solution of this dynamic system has the nature of damping oscillation with an increase in damping factor as there is an increase in the ratio of elastic stiffnesses and strain hardenings to the viscous resistances of the deformable bodies.

     

Sequence comparison on the connection machine

We give two parallel algorithms for sequence comparison on the Connection Machine 2 (CM-2). The specific comparison measure we compute is the edit distance: given a finite alphabet ∑ and two input sequences X ϵ ∑⁺ and Y ϵ ∑⁺ the edit distance d(X,Y) is the minimum cost of transforming X into Y via a series of weighted insertions, deletions and substitutions of characters. The edit distance comparison measure is equivalent to or subsumes a broad range of well known sequence comparison measures. The CM-2 is very fast at performing parallel prefix operations. Our contribution consists of casting the problem in terms of these operations. Our first algorithm computes d(X,Y) using N processors and O(M S) time units, where M = min(|X|,||Y|) + 1, N = max(|X|,|Y|) + 1 and S is the time required for a parallel prefix operation. The second algorithm computes d(X,Y) using NM processors and O((log N log M)(S + R)) time units, where R is the time for a ‘router’ communication step—one in which each processor is able to read data, in parallel, from the memory of any other processor. Our algorithms can also be applied to several variants of the problem, such as subsequence comparisons, and one—many and many-many comparisons on 'sequence databases'.     

Spectroscopic and structural characterisation of a VOx (x≈1) ultrathin epitaxial film on Pt (111)

VO_x ultrathin epitaxial films (0.8≤x≤1.3), grown on Pt(111) by evaporating vanadium in a controlled water background (1×10⁻⁷ Pa), have been chemically characterised by X-ray photoelectron spectroscopy (XPS) and X-ray-excited Auger electron spectroscopy (AES), which confirm the presence of V(II). The VO film shows a NaCl-type structure exposing the (111) plane, as proven by XPD. Multiple scattering calculations are compatible with an O-terminated surface and a surface relaxation of the outermost atomic layers, which leads to a V---O bond length contraction amounting to 7%.     

Heuristic algorithms for lotsize scheduling with application in the tobacco industry

We investigate a production planning problem which appears in many industries. We present an example from the tobacco industry. The basic question is how tasks of different types can be scheduled on machines in lots such that the number of changeovers is minimized. These changeovers occur if two tasks of different types are scheduled in sequence on a machine. We analyze the problem in detail and present heuristics for the single and multiple machine case. We evaluate these heuristics and give recommendations for their application to serial production systems.     

Azobenzene/Tetraethyl Ammonium Photochromic Potassium Channel Blockers: Scope and Limitations for Design of Para-Substituted Derivatives with Specific Absorption Band Maxima and Thermal Isomerization Rate

Azobenzene/tetraethyl ammonium photochromic ligands (ATPLs) are photoactive compounds with a large variety of photopharmacological applications such as nociception control or vision restoration. Absorption band maximum and lifetime of the less stable isomer are important characteristics that determine the applicability of ATPLs. Substituents allow to adjust these characteristics in a range limited by the azobenzene/tetraethyl ammonium scaffold. The aim of the current study is to find the scope and limitations for the design of ATPLs with specific spectral and kinetic properties by introducing para substituents with different electronic effects. To perform this task we synthesized ATPLs with various electron acceptor and electron donor functional groups and studied their spectral and kinetic properties using flash photolysis and conventional spectroscopy techniques as well as quantum chemical modeling. As a result, we obtained diagrams that describe correlations between spectral and kinetic properties of ATPLs (absorption maxima of E and Z isomers of ATPLs, the thermal lifetime of their Z form) and both the electronic effect of substituents described by Hammett constants and structural parameters obtained from quantum chemical calculations. The provided results can be used for the design of ATPLs with properties that are optimal for photopharmacological applications.     

Primary Amine Nucleophilic Addition to Nitrilium Closo-Dodecaborate [B12H11NCCH3]−: A Simple and Effective Route to the New BNCT Drug Design

In the present work, a convenient and straightforward approach to the preparation of borylated amidines based on the closo-dodecaborate anion [B₁₂H₁₁NCCH₃NHR]−, R=H, Alk, Ar was developed. This method has two stages. A nitrile derivative of the general form [B₁₂H₁₁NCCH₃]⁻ was obtained, using a modified technique, in the first stage. On the second stage the resulting molecular system interacted with primary amines to form the target amidine products. This approach is characterised by a simple chemical apparatus, mild conditions and high yields of the final products. The mechanism of the addition of amine to the nitrile derivative of the closo-dodecaborate anion was studied, using quantum-chemical methods. The interaction between NH₃ and [B₁₂H₁₁NCCH₃]⁻ ammonia was chosen as an example. It was found that the structure of the transition state determines the stereo-selectivity of the process. A study of the biological properties of borylated amidine sodium salts indicated that the substances had low toxicity and could accumulate in cancer cells in significant amounts.     

Tin Carboxylate Complexes of Natural Bacteriochlorin for Combined Photodynamic and Chemotherapy of Cancer è

Photodynamic therapy (PDT) is currently one of the most promising methods of cancer treatment. However, this method has some limitations, including a small depth of penetration into biological tissues, the low selectivity of accumulation, and hypoxia of the tumor tissues. These disadvantages can be overcome by combining PDT with other methods of treatment, such as radiation therapy, neutron capture therapy, chemotherapy, etc. In this work, potential drugs were obtained for the first time, the molecules of which contain both photodynamic and chemotherapeutic pharmacophores. A derivative of natural bacteriochlorophyll a with a tin IV complex, which has chemotherapeutic activity, acts as an agent for PDT. This work presents an original method for obtaining agents of combined action, the structure of which is confirmed by various physicochemical methods of analysis. The method of molecular modeling was used to investigate the binding of the proposed drugs to DNA. In vitro biological tests were carried out on several lines of tumor cells: Hela, A549, S37, MCF7, and PC-3. It was shown that the proposed conjugates of binary action for some cell lines had a dark cytotoxicity that was significantly higher (8–10 times) than the corresponding metal complexes of amino acids, which was explained by the targeted chemotherapeutic action of the tin (IV) complex due to chlorin. The greatest increase in efficiency relative to the initial dipropoxy-BPI was found for the conjugate with lysine as a chelator of the tin cation relative to cell lines, with the following results: S-37 increased 3-fold, MCF-7 3-fold, and Hela 2.4-fold. The intracellular distribution of the obtained agents was also studied by confocal microscopy and showed a diffuse granular distribution with predominant accumulation in the near nuclear region.     

Rheology of poly(N‐vinyl pyrrolidone)–poly(ethylene glycol) adhesive blends under shear flow

The rheological properties of adhesive miscible blends of high‐molecular‐weight poly(N‐vinyl pyrrolidone) (PVP) with short‐chain poly(ethylene glycol) (PEG) under oscillatory and steady‐state shear flow have been examined with dynamic mechanical and squeezing‐flow analysis. The latter allows the rheological characterization of adhesive blends under conditions modeling adhesive‐bond formation as a fixed compressive force is applied to an adhesive film. The most adhesive PVP blend with 36 wt % PEG has been established to flow like a viscoplastic (yield stress) liquid with a power‐law index of about 0.12. The study of the apparent yield stress as a function of the PVP–PEG composition, content of sorbed water, molecular weight of PVP, and temperature shows that the occurrence of a yield stress in the blends results most likely from a noncovalent crosslinking of PVP macromolecules through short PEG chains by means of hydrogen bonding of both terminal OH groups of PEG to the complementary functional groups in PVP monomer units. A molecular mechanism of PVP–PEG interaction was established earlier by direct and independent methods. © 2006 Wiley Periodicals, Inc. J Appl Polym Sci 100: 522–537, 2006